1 1 2 Carbohydrates_04.dat O-Methyl RESP 0.010 HF/6-31G*//HF/6-31G* OME INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0 4 H1 H1 M 3 2 1 1.000 90.0 180.0 0.0 5 CH3 CG M 4 3 2 1.085 109.5 180.0 0.264 6 H2 H1 E 5 4 3 1.085 111.4 60.0 0.0 7 H3 H1 E 5 4 3 1.085 111.4 -60.0 0.0 8 O OS M 5 4 3 1.399 107.0 180.0 -0.458 DONE tertbutyl group TBT INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.449 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.522 111.1 0.0 0.0 4 C2 CG M 3 2 1 1.540 111.208 180.000 0.021 5 H1 HC E 4 3 2 1.084 97.364 145.187 0.0 6 H2 HC E 4 3 2 1.086 26.201 -97.674 0.0 7 H3 HC E 4 3 2 1.085 133.429 -90.727 0.0 8 C1 CG M 4 3 2 1.532 93.255 34.293 0.131 9 C3 CG 3 8 4 3 1.527 109.954 36.660 0.021 10 H4 HC E 9 8 4 1.084 110.091 59.308 0.0 11 H5 HC E 9 8 4 1.084 110.128 178.373 0.0 12 H6 HC E 9 8 4 1.085 111.154 -61.132 0.0 13 C4 CG 3 8 4 3 1.532 110.787 -85.070 0.021 14 H7 HC E 13 8 4 1.085 110.261 -175.936 0.0 15 H8 HC E 13 8 4 1.084 112.174 -55.131 0.0 16 H9 HC E 13 8 4 1.085 110.288 64.558 0.0 17 O1 OS M 8 4 3 1.417 111.139 150.882 -0.388 DONE ROH for aglycon ROH INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.000 90.0 0.0 0.0 4 HO1 HO M 3 2 1 1.000 90.0 180.0 0.445 5 O1 OH M 4 3 2 0.960 107.0 180.0 -0.639 DONE 0-[ALPHA-D-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 0na.dat 0NA INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4780 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2280 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.6680 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4150 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.3300 11 H3 H1 E 10 6 4 1.101 109.0 -173.3 0.0000 12 O3 OH S 10 6 4 1.421 109.9 65.8 -0.7140 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.4410 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.1670 15 H4 H1 E 14 10 6 1.100 109.6 -68.1 0.0000 16 O4 OH S 14 10 6 1.430 109.6 171.4 -0.7330 17 H4O HO E 16 14 10 0.958 109.2 115.2 0.4440 18 C5 CG M 14 10 6 1.528 110.1 52.8 0.4040 19 H5 H1 E 18 14 10 1.105 108.8 65.6 0.0000 20 O5 OS E 18 14 10 1.435 110.8 -54.4 -0.6110 21 C6 CG M 18 14 10 1.517 113.3 -174.2 0.2800 22 H61 H1 E 21 18 14 1.092 108.3 57.1 0.0000 23 H62 H1 E 21 18 14 1.093 108.8 -54.9 0.0000 24 O6 OH M 21 18 14 1.413 112.7 178.9 -0.6630 25 H6O HO E 24 21 18 0.955 108.1 96.0 0.3960 LOOP O5 C1 DONE 1-[ALPHA-D-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1na.dat 1NA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.400 113.9 60.0 0.4780 6 H1 H2 E 5 4 3 1.102 110.7 -56.2 0.0000 7 C2 CG 3 5 4 3 1.524 107.4 -171.5 0.2280 8 H2 H1 E 7 5 4 1.105 108.8 171.5 0.0000 9 O2 OH S 7 5 4 1.415 106.3 52.4 -0.6680 10 H2O HO E 9 7 5 0.957 110.0 -74.9 0.4150 11 C3 CG 3 7 5 4 1.529 110.3 -67.6 0.3300 12 H3 H1 E 11 7 5 1.101 109.0 -173.3 0.0000 13 O3 OH S 11 7 5 1.421 109.9 65.8 -0.7140 14 H3O HO E 13 11 7 0.976 108.5 -70.1 0.4410 15 C4 CG 3 11 7 5 1.519 110.6 -53.3 0.1670 16 H4 H1 E 15 11 7 1.100 109.6 -68.1 0.0000 17 O4 OH S 15 11 7 1.430 109.6 171.4 -0.7330 18 H4O HO E 17 15 11 0.958 109.2 115.2 0.4440 19 C5 CG 3 15 11 7 1.528 110.1 52.8 0.4040 20 H5 H1 E 19 15 11 1.105 108.8 65.6 0.0000 21 O5 OS E 19 15 11 1.435 110.8 -54.4 -0.6110 22 C6 CG 3 19 15 11 1.517 113.3 -174.2 0.2800 23 H61 H1 E 22 19 15 1.092 108.3 57.1 0.0000 24 H62 H1 E 22 19 15 1.093 108.8 -54.9 0.0000 25 O6 OH 3 22 19 15 1.413 112.7 178.9 -0.6630 26 H6O HO E 25 22 19 0.955 108.1 96.0 0.3960 LOOP O5 C1 DONE 2-[ALPHA-D-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2na.dat 2NA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4780 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2280 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.3300 9 H3 H1 E 8 6 4 1.101 109.0 -173.3 0.0000 10 O3 OH S 8 6 4 1.421 109.9 65.8 -0.7140 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0.4410 12 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.1670 13 H4 H1 E 12 8 6 1.100 109.6 -68.1 0.0000 14 O4 OH S 12 8 6 1.430 109.6 171.4 -0.7330 15 H4O HO E 14 12 8 0.958 109.2 115.2 0.4440 16 C5 CG 3 12 8 6 1.528 110.1 52.8 0.4040 17 H5 H1 E 16 12 8 1.105 108.8 65.6 0.0000 18 O5 OS E 16 12 8 1.435 110.8 -54.4 -0.6110 19 C6 CG 3 16 12 8 1.517 113.3 -174.2 0.2800 20 H61 H1 E 19 16 12 1.092 108.3 57.1 0.0000 21 H62 H1 E 19 16 12 1.093 108.8 -54.9 0.0000 22 O6 OH S 19 16 12 1.413 112.7 178.9 -0.6630 23 H6O HO E 22 19 16 0.955 108.1 96.0 0.3960 24 O2 OS M 6 4 3 1.415 106.3 52.4 -0.4470 LOOP O5 C1 DONE 3-[ALPHA-D-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 3na.dat 3NA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4780 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2280 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.6680 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4150 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.3300 11 H3 H1 E 10 6 4 1.101 109.0 -173.3 0.0000 12 C4 CG 3 10 6 4 1.519 110.6 -53.3 0.1670 13 H4 H1 E 12 10 6 1.100 109.6 -68.1 0.0000 14 O4 OH S 12 10 6 1.430 109.6 171.4 -0.7330 15 H4O HO E 14 12 10 0.958 109.2 115.2 0.4440 16 C5 CG 3 12 10 6 1.528 110.1 52.8 0.4040 17 H5 H1 E 16 12 10 1.105 108.8 65.6 0.0000 18 O5 OS E 16 12 10 1.435 110.8 -54.4 -0.6110 19 C6 CG 3 16 12 10 1.517 113.3 -174.2 0.2800 20 H61 H1 E 19 16 12 1.092 108.3 57.1 0.0000 21 H62 H1 E 19 16 12 1.093 108.8 -54.9 0.0000 22 O6 OH S 19 16 12 1.413 112.7 178.9 -0.6630 23 H6O HO E 22 19 16 0.955 108.1 96.0 0.3960 24 O3 OS M 10 6 4 1.421 109.9 65.8 -0.4670 LOOP O5 C1 DONE 4-[ALPHA-D-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 4na.dat 4NA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4780 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2280 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.6680 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4150 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.3300 11 H3 H1 E 10 6 4 1.101 109.0 -173.3 0.0000 12 O3 OH S 10 6 4 1.421 109.9 65.8 -0.7140 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.4410 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.1670 15 H4 H1 E 14 10 6 1.100 109.6 -68.1 0.0000 16 C5 CG 3 14 10 6 1.528 110.1 52.8 0.4040 17 H5 H1 E 16 14 10 1.105 108.8 65.6 0.0000 18 O5 OS E 16 14 10 1.435 110.8 -54.4 -0.6110 19 C6 CG 3 16 14 10 1.517 113.3 -174.2 0.2800 20 H61 H1 E 19 16 14 1.092 108.3 57.1 0.0000 21 H62 H1 E 19 16 14 1.093 108.8 -54.9 0.0000 22 O6 OH S 19 16 14 1.413 112.7 178.9 -0.6630 23 H6O HO E 22 19 16 0.955 108.1 96.0 0.3960 24 O4 OS M 14 10 6 1.430 109.6 171.4 -0.4830 LOOP O5 C1 DONE 6-[ALPHA-D-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 6na.dat 6NA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4780 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2280 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.6680 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4150 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.3300 11 H3 H1 E 10 6 4 1.101 109.0 -173.3 0.0000 12 O3 OH S 10 6 4 1.421 109.9 65.8 -0.7140 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.4410 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.1670 15 H4 H1 E 14 10 6 1.100 109.6 -68.1 0.0000 16 O4 OH S 14 10 6 1.430 109.6 171.4 -0.7330 17 H4O HO E 16 14 10 0.958 109.2 115.2 0.4440 18 C5 CG M 14 10 6 1.528 110.1 52.8 0.4040 19 H5 H1 E 18 14 10 1.105 108.8 65.6 0.0000 20 O5 OS E 18 14 10 1.435 110.8 -54.4 -0.6110 21 C6 CG M 18 14 10 1.517 113.3 -174.2 0.2800 22 H61 H1 E 21 18 14 1.092 108.3 57.1 0.0000 23 H62 H1 E 21 18 14 1.093 108.8 -54.9 0.0000 24 O6 OS M 21 18 14 1.413 112.7 178.9 -0.4610 LOOP O5 C1 DONE 2,3-[ALPHA-D-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 23na.dat ZNA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4780 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2280 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.3300 9 H3 H1 E 8 6 4 1.101 109.0 -173.3 0.0000 10 O3 OS E 8 6 4 1.421 109.9 65.8 -0.4670 11 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.1670 12 H4 H1 E 11 8 6 1.100 109.6 -68.1 0.0000 13 O4 OH S 11 8 6 1.430 109.6 171.4 -0.7330 14 H4O HO E 13 11 8 0.958 109.2 115.2 0.4440 15 C5 CG 3 11 8 6 1.528 110.1 52.8 0.4040 16 H5 H1 E 15 11 8 1.105 108.8 65.6 0.0000 17 O5 OS E 15 11 8 1.435 110.8 -54.4 -0.6110 18 C6 CG 3 15 11 8 1.517 113.3 -174.2 0.2800 19 H61 H1 E 18 15 11 1.092 108.3 57.1 0.0000 20 H62 H1 E 18 15 11 1.093 108.8 -54.9 0.0000 21 O6 OH S 18 15 11 1.413 112.7 178.9 -0.6630 22 H6O HO E 21 18 15 0.955 108.1 96.0 0.3960 23 O2 OS M 6 4 3 1.415 106.3 52.4 -0.4470 LOOP O5 C1 DONE 2,4-[ALPHA-D-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 24na.dat YNA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4780 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2280 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.3300 9 H3 H1 E 8 6 4 1.101 109.0 -173.3 0.0000 10 O3 OH S 8 6 4 1.421 109.9 65.8 -0.7140 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0.4410 12 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.1670 13 H4 H1 E 12 8 6 1.100 109.6 -68.1 0.0000 14 O4 OS E 12 8 6 1.430 109.6 171.4 -0.4830 15 C5 CG 3 12 8 6 1.528 110.1 52.8 0.4040 16 H5 H1 E 15 12 8 1.105 108.8 65.6 0.0000 17 O5 OS E 15 12 8 1.435 110.8 -54.4 -0.6110 18 C6 CG 3 15 12 8 1.517 113.3 -174.2 0.2800 19 H61 H1 E 18 15 12 1.092 108.3 57.1 0.0000 20 H62 H1 E 18 15 12 1.093 108.8 -54.9 0.0000 21 O6 OH S 18 15 12 1.413 112.7 178.9 -0.6630 22 H6O HO E 21 18 15 0.955 108.1 96.0 0.3960 23 O2 OS M 6 4 3 1.415 106.3 52.4 -0.4470 LOOP O5 C1 DONE 2,6-[ALPHA-D-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 26na.dat XNA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4780 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2280 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.3300 9 H3 H1 E 8 6 4 1.101 109.0 -173.3 0.0000 10 O3 OH S 8 6 4 1.421 109.9 65.8 -0.7140 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0.4410 12 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.1670 13 H4 H1 E 12 8 6 1.100 109.6 -68.1 0.0000 14 O4 OH S 12 8 6 1.430 109.6 171.4 -0.7330 15 H4O HO E 14 12 8 0.958 109.2 115.2 0.4440 16 C5 CG 3 12 8 6 1.528 110.1 52.8 0.4040 17 H5 H1 E 16 12 8 1.105 108.8 65.6 0.0000 18 O5 OS E 16 12 8 1.435 110.8 -54.4 -0.6110 19 C6 CG 3 16 12 8 1.517 113.3 -174.2 0.2800 20 H61 H1 E 19 16 12 1.092 108.3 57.1 0.0000 21 H62 H1 E 19 16 12 1.093 108.8 -54.9 0.0000 22 O6 OS E 19 16 12 1.413 112.7 178.9 -0.4610 23 O2 OS M 6 4 3 1.415 106.3 52.4 -0.4470 LOOP O5 C1 DONE 3,4-[ALPHA-D-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 34na.dat WNA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4780 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2280 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.6680 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4150 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.3300 11 H3 H1 E 10 6 4 1.101 109.0 -173.3 0.0000 12 C4 CG 3 10 6 4 1.519 110.6 -53.3 0.1670 13 H4 H1 E 12 10 6 1.100 109.6 -68.1 0.0000 14 O4 OS E 12 10 6 1.430 109.6 171.4 -0.4830 15 C5 CG 3 12 10 6 1.528 110.1 52.8 0.4040 16 H5 H1 E 15 12 10 1.105 108.8 65.6 0.0000 17 O5 OS E 15 12 10 1.435 110.8 -54.4 -0.6110 18 C6 CG 3 15 12 10 1.517 113.3 -174.2 0.2800 19 H61 H1 E 18 15 12 1.092 108.3 57.1 0.0000 20 H62 H1 E 18 15 12 1.093 108.8 -54.9 0.0000 21 O6 OH S 18 15 12 1.413 112.7 178.9 -0.6630 22 H6O HO E 21 18 15 0.955 108.1 96.0 0.3960 23 O3 OS M 10 6 4 1.421 109.9 65.8 -0.4670 LOOP O5 C1 DONE 3,6-[ALPHA-D-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 36na.dat VNA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4780 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2280 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.6680 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4150 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.3300 11 H3 H1 E 10 6 4 1.101 109.0 -173.3 0.0000 12 C4 CG 3 10 6 4 1.519 110.6 -53.3 0.1670 13 H4 H1 E 12 10 6 1.100 109.6 -68.1 0.0000 14 O4 OH S 12 10 6 1.430 109.6 171.4 -0.7330 15 H4O HO E 14 12 10 0.958 109.2 115.2 0.4440 16 C5 CG 3 12 10 6 1.528 110.1 52.8 0.4040 17 H5 H1 E 16 12 10 1.105 108.8 65.6 0.0000 18 O5 OS E 16 12 10 1.435 110.8 -54.4 -0.6110 19 C6 CG 3 16 12 10 1.517 113.3 -174.2 0.2800 20 H61 H1 E 19 16 12 1.092 108.3 57.1 0.0000 21 H62 H1 E 19 16 12 1.093 108.8 -54.9 0.0000 22 O6 OS E 19 16 12 1.413 112.7 178.9 -0.4610 23 O3 OS M 10 6 4 1.421 109.9 65.8 -0.4670 LOOP O5 C1 DONE 4,6-[ALPHA-D-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 46na.dat UNA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4780 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2280 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.6680 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4150 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.3300 11 H3 H1 E 10 6 4 1.101 109.0 -173.3 0.0000 12 O3 OH S 10 6 4 1.421 109.9 65.8 -0.7140 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.4410 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.1670 15 H4 H1 E 14 10 6 1.100 109.6 -68.1 0.0000 16 C5 CG 3 14 10 6 1.528 110.1 52.8 0.4040 17 H5 H1 E 16 14 10 1.105 108.8 65.6 0.0000 18 O5 OS E 16 14 10 1.435 110.8 -54.4 -0.6110 19 C6 CG 3 16 14 10 1.517 113.3 -174.2 0.2800 20 H61 H1 E 19 16 14 1.092 108.3 57.1 0.0000 21 H62 H1 E 19 16 14 1.093 108.8 -54.9 0.0000 22 O6 OS E 19 16 14 1.413 112.7 178.9 -0.4610 23 O4 OS M 14 10 6 1.430 109.6 171.4 -0.4830 LOOP O5 C1 DONE 2,3,4-[ALPHA-D-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 234na.dat TNA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4780 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2280 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.3300 9 H3 H1 E 8 6 4 1.101 109.0 -173.3 0.0000 10 O3 OS E 8 6 4 1.421 109.9 65.8 -0.4670 11 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.1670 12 H4 H1 E 11 8 6 1.100 109.6 -68.1 0.0000 13 O4 OS E 11 8 6 1.430 109.6 171.4 -0.4830 14 C5 CG 3 11 8 6 1.528 110.1 52.8 0.4040 15 H5 H1 E 14 11 8 1.105 108.8 65.6 0.0000 16 O5 OS E 14 11 8 1.435 110.8 -54.4 -0.6110 17 C6 CG 3 14 11 8 1.517 113.3 -174.2 0.2800 18 H61 H1 E 17 14 11 1.092 108.3 57.1 0.0000 19 H62 H1 E 17 14 11 1.093 108.8 -54.9 0.0000 20 O6 OH S 17 14 11 1.413 112.7 178.9 -0.6630 21 H6O HO E 20 17 14 0.955 108.1 96.0 0.3960 22 O2 OS M 6 4 3 1.415 106.3 52.4 -0.4470 LOOP O5 C1 DONE 2,3,6-[ALPHA-D-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 236na.dat SNA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4780 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2280 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.3300 9 H3 H1 E 8 6 4 1.101 109.0 -173.3 0.0000 10 O3 OS E 8 6 4 1.421 109.9 65.8 -0.4670 11 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.1670 12 H4 H1 E 11 8 6 1.100 109.6 -68.1 0.0000 13 O4 OH S 11 8 6 1.430 109.6 171.4 -0.7330 14 H4O HO E 13 11 8 0.958 109.2 115.2 0.4440 15 C5 CG 3 11 8 6 1.528 110.1 52.8 0.4040 16 H5 H1 E 15 11 8 1.105 108.8 65.6 0.0000 17 O5 OS E 15 11 8 1.435 110.8 -54.4 -0.6110 18 C6 CG 3 15 11 8 1.517 113.3 -174.2 0.2800 19 H61 H1 E 18 15 11 1.092 108.3 57.1 0.0000 20 H62 H1 E 18 15 11 1.093 108.8 -54.9 0.0000 21 O6 OS E 18 15 11 1.413 112.7 178.9 -0.4610 22 O2 OS M 6 4 3 1.415 106.3 52.4 -0.4470 LOOP O5 C1 DONE 2,4,6-[ALPHA-D-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 246na.dat RNA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4780 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2280 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.3300 9 H3 H1 E 8 6 4 1.101 109.0 -173.3 0.0000 10 O3 OH S 8 6 4 1.421 109.9 65.8 -0.7140 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0.4410 12 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.1670 13 H4 H1 E 12 8 6 1.100 109.6 -68.1 0.0000 14 O4 OS E 12 8 6 1.430 109.6 171.4 -0.4830 15 C5 CG 3 12 8 6 1.528 110.1 52.8 0.4040 16 H5 H1 E 15 12 8 1.105 108.8 65.6 0.0000 17 O5 OS E 15 12 8 1.435 110.8 -54.4 -0.6110 18 C6 CG 3 15 12 8 1.517 113.3 -174.2 0.2800 19 H61 H1 E 18 15 12 1.092 108.3 57.1 0.0000 20 H62 H1 E 18 15 12 1.093 108.8 -54.9 0.0000 21 O6 OS E 18 15 12 1.413 112.7 178.9 -0.4610 22 O2 OS M 6 4 3 1.415 106.3 52.4 -0.4470 LOOP O5 C1 DONE 3,4,6-[ALPHA-D-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 346na.dat QNA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4780 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2280 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.6680 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4150 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.3300 11 H3 H1 E 10 6 4 1.101 109.0 -173.3 0.0000 12 C4 CG 3 10 6 4 1.519 110.6 -53.3 0.1670 13 H4 H1 E 12 10 6 1.100 109.6 -68.1 0.0000 14 O4 OS E 12 10 6 1.430 109.6 171.4 -0.4830 15 C5 CG 3 12 10 6 1.528 110.1 52.8 0.4040 16 H5 H1 E 15 12 10 1.105 108.8 65.6 0.0000 17 O5 OS E 15 12 10 1.435 110.8 -54.4 -0.6110 18 C6 CG 3 15 12 10 1.517 113.3 -174.2 0.2800 19 H61 H1 E 18 15 12 1.092 108.3 57.1 0.0000 20 H62 H1 E 18 15 12 1.093 108.8 -54.9 0.0000 21 O6 OS E 18 15 12 1.413 112.7 178.9 -0.4610 22 O3 OS M 10 6 4 1.421 109.9 65.8 -0.4670 LOOP O5 C1 DONE 2,3,4,6-[ALPHA-D-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2346na.dat PNA INT 0 CORRECT OMIT DU BEG -0.5820 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4780 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2280 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.3300 9 H3 H1 E 8 6 4 1.101 109.0 -173.3 0.0000 10 O3 OS E 8 6 4 1.421 109.9 65.8 -0.4670 11 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.1670 12 H4 H1 E 11 8 6 1.100 109.6 -68.1 0.0000 13 O4 OS E 11 8 6 1.430 109.6 171.4 -0.4830 14 C5 CG 3 11 8 6 1.528 110.1 52.8 0.4040 15 H5 H1 E 14 11 8 1.105 108.8 65.6 0.0000 16 O5 OS E 14 11 8 1.435 110.8 -54.4 -0.6110 17 C6 CG 3 14 11 8 1.517 113.3 -174.2 0.2800 18 H61 H1 E 17 14 11 1.092 108.3 57.1 0.0000 19 H62 H1 E 17 14 11 1.093 108.8 -54.9 0.0000 20 O6 OS E 17 14 11 1.413 112.7 178.9 -0.4610 21 O2 OS M 6 4 3 1.415 106.3 52.4 -0.4470 LOOP O5 C1 DONE [BETA-D-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 0nB.dat 0NB INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4220 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5070 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.1980 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.3130 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6890 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4180 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.2860 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0000 16 O4 OH S 14 7 6 1.430 107.9 -174.0 -0.7070 17 H4O HO E 16 14 7 0.958 109.2 -139.6 0.4300 18 C3 CG M 14 7 6 1.519 110.1 -54.4 0.2340 19 H3 H1 E 18 14 7 1.101 108.4 173.5 0.0000 20 O3 OH S 18 14 7 1.421 108.7 -66.7 -0.6150 21 H3O HO E 20 18 14 0.976 108.5 51.3 0.3890 22 C2 CG M 18 14 7 1.529 110.6 52.8 0.3010 23 H2 H1 E 22 18 14 1.105 104.4 63.4 0.0000 24 O2 OH S 22 18 14 1.415 109.5 -174.5 -0.7030 25 H2O HO E 24 22 18 0.957 110.0 -149.4 0.4240 LOOP C2 C1 DONE 1-[BETA-D-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1nB.dat 1NB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.400 113.3 180.0 0.4220 6 H1 H2 E 5 4 3 1.102 111.6 56.2 0.0000 7 O5 OS 3 5 4 3 1.412 112.9 -68.7 -0.5070 8 C5 CG 3 7 5 4 1.435 114.3 -179.7 0.1980 9 H5 H1 E 8 7 5 1.105 109.1 -60.7 0.0000 10 C6 CG 3 8 7 5 1.517 106.6 -177.2 0.3130 11 H61 H1 E 10 8 7 1.092 108.3 -178.0 0.0000 12 H62 H1 E 10 8 7 1.093 108.8 -59.0 0.0000 13 O6 OH S 10 8 7 1.413 112.7 65.2 -0.6890 14 H6O HO E 13 10 8 0.955 108.1 -58.1 0.4180 15 C4 CG 3 8 7 5 1.528 110.8 59.1 0.2860 16 H4 H1 E 15 8 7 1.100 109.8 66.4 0.0000 17 O4 OH S 15 8 7 1.430 107.9 -174.0 -0.7070 18 H4O HO E 17 15 8 0.958 109.2 -139.6 0.4300 19 C3 CG 3 15 8 7 1.519 110.1 -54.4 0.2340 20 H3 H1 E 19 15 8 1.101 108.4 173.5 0.0000 21 O3 OH S 19 15 8 1.421 108.7 -66.7 -0.6150 22 H3O HO E 21 19 15 0.976 108.5 51.3 0.3890 23 C2 CG 3 19 15 8 1.529 110.6 52.8 0.3010 24 H2 H1 E 23 19 15 1.105 104.4 63.4 0.0000 25 O2 OH S 23 19 15 1.415 109.5 -174.5 -0.7030 26 H2O HO E 25 23 19 0.957 110.0 -149.4 0.4240 LOOP C2 C1 DONE 6-[BETA-D-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 6nB.dat 6NB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4220 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5070 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.1980 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.3130 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 C4 CG 3 7 6 4 1.528 110.8 59.1 0.2860 13 H4 H1 E 12 7 6 1.100 109.8 66.4 0.0000 14 O4 OH S 12 7 6 1.430 107.9 -174.0 -0.7070 15 H4O HO E 14 12 7 0.958 109.2 -139.6 0.4300 16 C3 CG 3 12 7 6 1.519 110.1 -54.4 0.2340 17 H3 H1 E 16 12 7 1.101 108.4 173.5 0.0000 18 O3 OH S 16 12 7 1.421 108.7 -66.7 -0.6150 19 H3O HO E 18 16 12 0.976 108.5 51.3 0.3890 20 C2 CG B 16 12 7 1.529 110.6 52.8 0.3010 21 H2 H1 E 20 16 12 1.105 104.4 63.4 0.0000 22 O2 OH S 20 16 12 1.415 109.5 -174.5 -0.7030 23 H2O HO E 22 20 16 0.957 110.0 -149.4 0.4240 24 O6 OS M 9 7 6 1.413 112.7 65.2 -0.4650 LOOP C2 C1 DONE 4-[BETA-D-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 4nB.dat 4NB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4220 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5070 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.1980 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.3130 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6890 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4180 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.2860 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0000 16 C3 CG 3 14 7 6 1.519 110.1 -54.4 0.2340 17 H3 H1 E 16 14 7 1.101 108.4 173.5 0.0000 18 O3 OH S 16 14 7 1.421 108.7 -66.7 -0.6150 19 H3O HO E 18 16 14 0.976 108.5 51.3 0.3890 20 C2 CG B 16 14 7 1.529 110.6 52.8 0.3010 21 H2 H1 E 20 16 14 1.105 104.4 63.4 0.0000 22 O2 OH S 20 16 14 1.415 109.5 -174.5 -0.7030 23 H2O HO E 22 20 16 0.957 110.0 -149.4 0.4240 24 O4 OS M 14 7 6 1.430 107.9 -174.0 -0.4710 LOOP C2 C1 DONE 3-[BETA-D-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 3nB.dat 3NB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4220 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5070 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.1980 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.3130 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6890 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4180 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.2860 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0000 16 O4 OH S 14 7 6 1.430 107.9 -174.0 -0.7070 17 H4O HO E 16 14 7 0.958 109.2 -139.6 0.4300 18 C3 CG M 14 7 6 1.519 110.1 -54.4 0.2340 19 H3 H1 E 18 14 7 1.101 108.4 173.5 0.0000 20 C2 CG B 18 14 7 1.529 110.6 52.8 0.3010 21 H2 H1 E 20 18 14 1.105 104.4 63.4 0.0000 22 O2 OH S 20 18 14 1.415 109.5 -174.5 -0.7030 23 H2O HO E 22 20 18 0.957 110.0 -149.4 0.4240 24 O3 OS M 18 14 7 1.421 108.7 -66.7 -0.4200 LOOP C2 C1 DONE 2-[BETA-D-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2nB.dat 2NB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4220 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5070 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.1980 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.3130 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6890 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4180 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.2860 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0000 16 O4 OH S 14 7 6 1.430 107.9 -174.0 -0.7070 17 H4O HO E 16 14 7 0.958 109.2 -139.6 0.4300 18 C3 CG M 14 7 6 1.519 110.1 -54.4 0.2340 19 H3 H1 E 18 14 7 1.101 108.4 173.5 0.0000 20 O3 OH S 18 14 7 1.421 108.7 -66.7 -0.6150 21 H3O HO E 20 18 14 0.976 108.5 51.3 0.3890 22 C2 CG M 18 14 7 1.529 110.6 52.8 0.3010 23 H2 H1 E 22 18 14 1.105 104.4 63.4 0.0000 24 O2 OS M 22 18 14 1.415 109.5 -174.5 -0.4730 LOOP C2 C1 DONE 4,6-[BETA-D-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 46nB.dat UNB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4220 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5070 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.1980 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.3130 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 C4 CG 3 7 6 4 1.528 110.8 59.1 0.2860 13 H4 H1 E 12 7 6 1.100 109.8 66.4 0.0000 14 O4 OS E 12 7 6 1.430 107.9 -174.0 -0.4710 15 C3 CG 3 12 7 6 1.519 110.1 -54.4 0.2340 16 H3 H1 E 15 12 7 1.101 108.4 173.5 0.0000 17 O3 OH S 15 12 7 1.421 108.7 -66.7 -0.6150 18 H3O HO E 17 15 12 0.976 108.5 51.3 0.3890 19 C2 CG B 15 12 7 1.529 110.6 52.8 0.3010 20 H2 H1 E 19 15 12 1.105 104.4 63.4 0.0000 21 O2 OH S 19 15 12 1.415 109.5 -174.5 -0.7030 22 H2O HO E 21 19 15 0.957 110.0 -149.4 0.4240 23 O6 OS M 9 7 6 1.413 112.7 65.2 -0.4650 LOOP C2 C1 DONE 3,6-[BETA-D-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 36nB.dat VNB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4220 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5070 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.1980 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.3130 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 C4 CG 3 7 6 4 1.528 110.8 59.1 0.2860 13 H4 H1 E 12 7 6 1.100 109.8 66.4 0.0000 14 O4 OH S 12 7 6 1.430 107.9 -174.0 -0.7070 15 H4O HO E 14 12 7 0.958 109.2 -139.6 0.4300 16 C3 CG 3 12 7 6 1.519 110.1 -54.4 0.2340 17 H3 H1 E 16 12 7 1.101 108.4 173.5 0.0000 18 O3 OS E 16 12 7 1.421 108.7 -66.7 -0.4200 19 C2 CG B 16 12 7 1.529 110.6 52.8 0.3010 20 H2 H1 E 19 16 12 1.105 104.4 63.4 0.0000 21 O2 OH S 19 16 12 1.415 109.5 -174.5 -0.7030 22 H2O HO E 21 19 16 0.957 110.0 -149.4 0.4240 23 O6 OS M 9 7 6 1.413 112.7 65.2 -0.4650 LOOP C2 C1 DONE 2,6-[BETA-D-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 26nB.dat XNB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4220 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5070 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.1980 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.3130 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 C4 CG 3 7 6 4 1.528 110.8 59.1 0.2860 13 H4 H1 E 12 7 6 1.100 109.8 66.4 0.0000 14 O4 OH S 12 7 6 1.430 107.9 -174.0 -0.7070 15 H4O HO E 14 12 7 0.958 109.2 -139.6 0.4300 16 C3 CG 3 12 7 6 1.519 110.1 -54.4 0.2340 17 H3 H1 E 16 12 7 1.101 108.4 173.5 0.0000 18 O3 OH S 16 12 7 1.421 108.7 -66.7 -0.6150 19 H3O HO E 18 16 12 0.976 108.5 51.3 0.3890 20 C2 CG B 16 12 7 1.529 110.6 52.8 0.3010 21 H2 H1 E 20 16 12 1.105 104.4 63.4 0.0000 22 O2 OS E 20 16 12 1.415 109.5 -174.5 -0.4730 23 O6 OS M 9 7 6 1.413 112.7 65.2 -0.4650 LOOP C2 C1 DONE 3,4-[BETA-D-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 34nB.dat WNB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4220 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5070 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.1980 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.3130 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6890 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4180 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.2860 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0000 16 C3 CG 3 14 7 6 1.519 110.1 -54.4 0.2340 17 H3 H1 E 16 14 7 1.101 108.4 173.5 0.0000 18 O3 OS E 16 14 7 1.421 108.7 -66.7 -0.4200 19 C2 CG B 16 14 7 1.529 110.6 52.8 0.3010 20 H2 H1 E 19 16 14 1.105 104.4 63.4 0.0000 21 O2 OH S 19 16 14 1.415 109.5 -174.5 -0.7030 22 H2O HO E 21 19 16 0.957 110.0 -149.4 0.4240 23 O4 OS M 14 7 6 1.430 107.9 -174.0 -0.4710 LOOP C2 C1 DONE 2,4-[BETA-D-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 24nB.dat YNB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4220 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5070 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.1980 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.3130 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6890 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4180 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.2860 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0000 16 C3 CG 3 14 7 6 1.519 110.1 -54.4 0.2340 17 H3 H1 E 16 14 7 1.101 108.4 173.5 0.0000 18 O3 OH S 16 14 7 1.421 108.7 -66.7 -0.6150 19 H3O HO E 18 16 14 0.976 108.5 51.3 0.3890 20 C2 CG B 16 14 7 1.529 110.6 52.8 0.3010 21 H2 H1 E 20 16 14 1.105 104.4 63.4 0.0000 22 O2 OS E 20 16 14 1.415 109.5 -174.5 -0.4730 23 O4 OS M 14 7 6 1.430 107.9 -174.0 -0.4710 LOOP C2 C1 DONE 2,3-[BETA-D-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 23nB.dat ZNB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4220 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5070 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.1980 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.3130 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6890 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4180 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.2860 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0000 16 O4 OH S 14 7 6 1.430 107.9 -174.0 -0.7070 17 H4O HO E 16 14 7 0.958 109.2 -139.6 0.4300 18 C3 CG M 14 7 6 1.519 110.1 -54.4 0.2340 19 H3 H1 E 18 14 7 1.101 108.4 173.5 0.0000 20 C2 CG B 18 14 7 1.529 110.6 52.8 0.3010 21 H2 H1 E 20 18 14 1.105 104.4 63.4 0.0000 22 O2 OS E 20 18 14 1.415 109.5 -174.5 -0.4730 23 O3 OS M 18 14 7 1.421 108.7 -66.7 -0.4200 LOOP C2 C1 DONE 3,4,6-[BETA-D-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 346nB.dat QNB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4220 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5070 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.1980 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.3130 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 C4 CG 3 7 6 4 1.528 110.8 59.1 0.2860 13 H4 H1 E 12 7 6 1.100 109.8 66.4 0.0000 14 O4 OS E 12 7 6 1.430 107.9 -174.0 -0.4710 15 C3 CG 3 12 7 6 1.519 110.1 -54.4 0.2340 16 H3 H1 E 15 12 7 1.101 108.4 173.5 0.0000 17 O3 OS E 15 12 7 1.421 108.7 -66.7 -0.4200 18 C2 CG B 15 12 7 1.529 110.6 52.8 0.3010 19 H2 H1 E 18 15 12 1.105 104.4 63.4 0.0000 20 O2 OH S 18 15 12 1.415 109.5 -174.5 -0.7030 21 H2O HO E 20 18 15 0.957 110.0 -149.4 0.4240 22 O6 OS M 9 7 6 1.413 112.7 65.2 -0.4650 LOOP C2 C1 DONE 2,4,6-[BETA-D-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 246nB.dat RNB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4220 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5070 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.1980 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.3130 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 C4 CG 3 7 6 4 1.528 110.8 59.1 0.2860 13 H4 H1 E 12 7 6 1.100 109.8 66.4 0.0000 14 O4 OS E 12 7 6 1.430 107.9 -174.0 -0.4710 15 C3 CG 3 12 7 6 1.519 110.1 -54.4 0.2340 16 H3 H1 E 15 12 7 1.101 108.4 173.5 0.0000 17 O3 OH S 15 12 7 1.421 108.7 -66.7 -0.6150 18 H3O HO E 17 15 12 0.976 108.5 51.3 0.3890 19 C2 CG B 15 12 7 1.529 110.6 52.8 0.3010 20 H2 H1 E 19 15 12 1.105 104.4 63.4 0.0000 21 O2 OS E 19 15 12 1.415 109.5 -174.5 -0.4730 22 O6 OS M 9 7 6 1.413 112.7 65.2 -0.4650 LOOP C2 C1 DONE 2,3,6-[BETA-D-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 36nB.dat VNB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4220 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5070 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.1980 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.3130 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 C4 CG 3 7 6 4 1.528 110.8 59.1 0.2860 13 H4 H1 E 12 7 6 1.100 109.8 66.4 0.0000 14 O4 OH S 12 7 6 1.430 107.9 -174.0 -0.7070 15 H4O HO E 14 12 7 0.958 109.2 -139.6 0.4300 16 C3 CG 3 12 7 6 1.519 110.1 -54.4 0.2340 17 H3 H1 E 16 12 7 1.101 108.4 173.5 0.0000 18 O3 OS E 16 12 7 1.421 108.7 -66.7 -0.4200 19 C2 CG B 16 12 7 1.529 110.6 52.8 0.3010 20 H2 H1 E 19 16 12 1.105 104.4 63.4 0.0000 21 O2 OS E 19 16 12 1.415 109.5 -174.5 -0.4730 22 O6 OS M 9 7 6 1.413 112.7 65.2 -0.4650 LOOP C2 C1 DONE 2,3,4-[BETA-D-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 234nB.dat TNB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4220 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5070 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.1980 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.3130 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6890 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4180 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.2860 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0000 16 C3 CG 3 14 7 6 1.519 110.1 -54.4 0.2340 17 H3 H1 E 16 14 7 1.101 108.4 173.5 0.0000 18 O3 OS E 16 14 7 1.421 108.7 -66.7 -0.4200 19 C2 CG B 16 14 7 1.529 110.6 52.8 0.3010 20 H2 H1 E 19 16 14 1.105 104.4 63.4 0.0000 21 O2 OS E 19 16 14 1.415 109.5 -174.5 -0.4730 22 O4 OS M 14 7 6 1.430 107.9 -174.0 -0.4710 LOOP C2 C1 DONE 2,3,4,6-[BETA-D-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2346nB.dat PNB INT 0 CORRECT OMIT DU BEG -0.5820 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4220 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5070 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.1980 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.3130 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 C4 CG 3 7 6 4 1.528 110.8 59.1 0.2860 13 H4 H1 E 12 7 6 1.100 109.8 66.4 0.0000 14 O4 OS E 12 7 6 1.430 107.9 -174.0 -0.4710 15 C3 CG 3 12 7 6 1.519 110.1 -54.4 0.2340 16 H3 H1 E 15 12 7 1.101 108.4 173.5 0.0000 17 O3 OS E 15 12 7 1.421 108.7 -66.7 -0.4200 18 C2 CG B 15 12 7 1.529 110.6 52.8 0.3010 19 H2 H1 E 18 15 12 1.105 104.4 63.4 0.0000 20 O2 OS E 18 15 12 1.415 109.5 -174.5 -0.4730 21 O6 OS M 9 7 6 1.413 112.7 65.2 -0.4650 LOOP C2 C1 DONE [ALPHA-L-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 0na.dat 0nA INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4780 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.6110 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.4040 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2800 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 O6 OH S 9 7 6 1.413 112.7 -56.7 -0.6630 13 H6O HO E 12 9 7 0.955 108.1 -96.0 0.3960 14 C4 CG M 7 6 4 1.519 110.8 -59.0 0.1670 15 H4 H1 E 14 7 6 1.100 107.7 -66.6 0.0000 16 O4 OH S 14 7 6 1.430 110.0 173.8 -0.7330 17 H4O HO E 16 14 7 0.958 109.2 6.1 0.4440 18 C3 CG M 14 7 6 1.529 110.3 54.4 0.3300 19 H3 H1 E 18 14 7 1.101 109.2 -173.5 0.0000 20 O3 OH S 18 14 7 1.421 106.9 67.3 -0.7140 21 H3O HO E 20 18 14 0.976 108.5 -168.6 0.4410 22 C2 CG B 18 14 7 1.524 111.6 -53.4 0.2280 23 H2 H1 E 22 18 14 1.105 110.2 -65.2 0.0000 24 O2 OH S 22 18 14 1.415 110.8 172.2 -0.6680 25 H2O HO E 24 22 18 0.957 110.0 -44.9 0.4150 LOOP C2 C1 DONE 1-[ALPHA-L-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1na.dat 1nA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.400 113.3 -60.0 0.4780 6 H1 H2 E 5 4 3 1.102 110.7 56.2 0.0000 7 O5 OS 3 5 4 3 1.435 107.9 -66.3 -0.6110 8 C5 CG 3 7 5 4 1.434 114.3 -59.5 0.4040 9 H5 H1 E 8 7 5 1.105 109.1 60.8 0.0000 10 C6 CG 3 8 7 5 1.517 106.7 177.2 0.2800 11 H61 H1 E 10 8 7 1.092 108.3 65.1 0.0000 12 H62 H1 E 10 8 7 1.093 108.8 177.1 0.0000 13 O6 OH S 10 8 7 1.413 112.7 -56.7 -0.6630 14 H6O HO E 13 8 7 0.955 108.1 -96.0 0.3960 15 C4 CG 3 8 7 5 1.519 110.8 -59.0 0.1670 16 H4 H1 E 15 8 7 1.100 107.7 -66.6 0.0000 17 O4 OH S 15 8 7 1.430 110.0 173.8 -0.7330 18 H4O HO E 17 15 8 0.958 109.2 6.1 0.4440 19 C3 CG 3 15 8 7 1.529 110.3 54.4 0.3300 20 H3 H1 E 19 15 8 1.101 109.2 -173.5 0.0000 21 O3 OH S 19 15 8 1.421 106.9 67.3 -0.7140 22 H3O HO E 21 19 15 0.976 108.5 -168.6 0.4410 23 C2 CG B 19 15 8 1.524 111.6 -53.4 0.2280 24 H2 H1 E 23 19 15 1.105 110.2 -65.2 0.0000 25 O2 OH S 23 19 15 1.415 110.8 172.2 -0.6680 26 H2O HO E 25 23 19 0.957 110.0 -44.9 0.4150 LOOP C2 C1 DONE 6-[ALPHA-L-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 6na.dat 6nA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4780 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.6110 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.4040 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2800 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 C4 CG 3 7 6 4 1.519 110.8 -59.0 0.1670 13 H4 H1 E 12 7 6 1.100 107.7 -66.6 0.0000 14 O4 OH S 12 7 6 1.430 110.0 173.8 -0.7330 15 H4O HO E 14 12 7 0.958 109.2 6.1 0.4440 16 C3 CG 3 12 7 6 1.529 110.3 54.4 0.3300 17 H3 H1 E 16 12 7 1.101 109.2 -173.5 0.0000 18 O3 OH S 16 12 7 1.421 106.9 67.3 -0.7140 19 H3O HO E 18 16 12 0.976 108.5 -168.6 0.4410 20 C2 CG B 16 12 7 1.524 111.6 -53.4 0.2280 21 H2 H1 E 20 16 12 1.105 110.2 -65.2 0.0000 22 O2 OH S 20 16 12 1.415 110.8 172.2 -0.6680 23 H2O HO E 22 20 16 0.957 110.0 -44.9 0.4150 24 O6 OS M 9 7 6 1.413 112.7 -56.7 -0.4610 LOOP C2 C1 DONE 4-[ALPHA-L-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 4na.dat 4nA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4780 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.6110 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.4040 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2800 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 O6 OH S 9 7 6 1.413 112.7 -56.7 -0.6630 13 H6O HO E 12 9 7 0.955 108.1 -96.0 0.3960 14 C4 CG M 7 6 4 1.519 110.8 -59.0 0.1670 15 H4 H1 E 14 7 6 1.100 107.7 -66.6 0.0000 16 C3 CG 3 14 7 6 1.529 110.3 54.4 0.3300 17 H3 H1 E 16 14 7 1.101 109.2 -173.5 0.0000 18 O3 OH S 16 14 7 1.421 106.9 67.3 -0.7140 19 H3O HO E 18 16 14 0.976 108.5 -168.6 0.4410 20 C2 CG B 16 14 7 1.524 111.6 -53.4 0.2280 21 H2 H1 E 20 16 14 1.105 110.2 -65.2 0.0000 22 O2 OH S 20 16 14 1.415 110.8 172.2 -0.6680 23 H2O HO E 22 20 16 0.957 110.0 -44.9 0.4150 24 O4 OS M 14 7 6 1.430 110.0 173.8 -0.4830 LOOP C2 C1 DONE 3-[ALPHA-L-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 3na.dat 3nA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4780 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.6110 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.4040 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2800 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 O6 OH S 9 7 6 1.413 112.7 -56.7 -0.6630 13 H6O HO E 12 9 7 0.955 108.1 -96.0 0.3960 14 C4 CG M 7 6 4 1.519 110.8 -59.0 0.1670 15 H4 H1 E 14 7 6 1.100 107.7 -66.6 0.0000 16 O4 OH S 14 7 6 1.430 110.0 173.8 -0.7330 17 H4O HO E 16 14 7 0.958 109.2 6.1 0.4440 18 C3 CG M 14 7 6 1.529 110.3 54.4 0.3300 19 H3 H1 E 18 14 7 1.101 109.2 -173.5 0.0000 20 C2 CG B 18 14 7 1.524 111.6 -53.4 0.2280 21 H2 H1 E 20 18 14 1.105 110.2 -65.2 0.0000 22 O2 OH S 20 18 14 1.415 110.8 172.2 -0.6680 23 H2O HO E 22 20 18 0.957 110.0 -44.9 0.4150 24 O3 OS M 18 14 7 1.421 106.9 67.3 -0.4670 LOOP C2 C1 DONE 2-[ALPHA-L-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2na.dat 2nA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4780 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.6110 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.4040 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2800 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 O6 OH S 9 7 6 1.413 112.7 -56.7 -0.6630 13 H6O HO E 12 9 7 0.955 108.1 -96.0 0.3960 14 C4 CG M 7 6 4 1.519 110.8 -59.0 0.1670 15 H4 H1 E 14 7 6 1.100 107.7 -66.6 0.0000 16 O4 OH S 14 7 6 1.430 110.0 173.8 -0.7330 17 H4O HO E 16 14 7 0.958 109.2 6.1 0.4440 18 C3 CG M 14 7 6 1.529 110.3 54.4 0.3300 19 H3 H1 E 18 14 7 1.101 109.2 -173.5 0.0000 20 O3 OH S 18 14 7 1.421 106.9 67.3 -0.7140 21 H3O HO E 20 18 14 0.976 108.5 -168.6 0.4410 22 C2 CG B 18 14 7 1.524 111.6 -53.4 0.2280 23 H2 H1 E 22 18 14 1.105 110.2 -65.2 0.0000 24 O2 OS M 22 18 14 1.415 110.8 172.2 -0.4470 LOOP C2 C1 DONE 4,6-[ALPHA-L-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 46na.dat UnA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4780 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.6110 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.4040 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2800 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 C4 CG 3 7 6 4 1.519 110.8 -59.0 0.1670 13 H4 H1 E 12 7 6 1.100 107.7 -66.6 0.0000 14 O4 OS E 12 7 6 1.430 110.0 173.8 -0.4830 15 C3 CG 3 12 7 6 1.529 110.3 54.4 0.3300 16 H3 H1 E 15 12 7 1.101 109.2 -173.5 0.0000 17 O3 OH S 15 12 7 1.421 106.9 67.3 -0.7140 18 H3O HO E 17 15 12 0.976 108.5 -168.6 0.4410 19 C2 CG B 15 12 7 1.524 111.6 -53.4 0.2280 20 H2 H1 E 19 15 12 1.105 110.2 -65.2 0.0000 21 O2 OH S 19 15 12 1.415 110.8 172.2 -0.6680 22 H2O HO E 21 19 15 0.957 110.0 -44.9 0.4150 23 O6 OS M 9 7 6 1.413 112.7 -56.7 -0.4610 LOOP C2 C1 DONE 3,6-[ALPHA-L-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 36na.dat VnA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4780 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.6110 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.4040 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2800 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 C4 CG 3 7 6 4 1.519 110.8 -59.0 0.1670 13 H4 H1 E 12 7 6 1.100 107.7 -66.6 0.0000 14 O4 OH S 12 7 6 1.430 110.0 173.8 -0.7330 15 H4O HO E 14 12 7 0.958 109.2 6.1 0.4440 16 C3 CG 3 12 7 6 1.529 110.3 54.4 0.3300 17 H3 H1 E 16 12 7 1.101 109.2 -173.5 0.0000 18 O3 OS E 16 12 7 1.421 106.9 67.3 -0.4670 19 C2 CG B 16 12 7 1.524 111.6 -53.4 0.2280 20 H2 H1 E 19 16 12 1.105 110.2 -65.2 0.0000 21 O2 OH S 19 16 12 1.415 110.8 172.2 -0.6680 22 H2O HO E 21 19 16 0.957 110.0 -44.9 0.4150 23 O6 OS M 9 7 6 1.413 112.7 -56.7 -0.4610 LOOP C2 C1 DONE 2,6-[ALPHA-L-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 26na.dat XnA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4780 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.6110 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.4040 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2800 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 C4 CG 3 7 6 4 1.519 110.8 -59.0 0.1670 13 H4 H1 E 12 7 6 1.100 107.7 -66.6 0.0000 14 O4 OH S 12 7 6 1.430 110.0 173.8 -0.7330 15 H4O HO E 14 12 7 0.958 109.2 6.1 0.4440 16 C3 CG 3 12 7 6 1.529 110.3 54.4 0.3300 17 H3 H1 E 16 12 7 1.101 109.2 -173.5 0.0000 18 O3 OH S 16 12 7 1.421 106.9 67.3 -0.7140 19 H3O HO E 18 16 12 0.976 108.5 -168.6 0.4410 20 C2 CG B 16 12 7 1.524 111.6 -53.4 0.2280 21 H2 H1 E 20 16 12 1.105 110.2 -65.2 0.0000 22 O2 OS E 20 16 12 1.415 110.8 172.2 -0.4470 23 O6 OS M 9 7 6 1.413 112.7 -56.7 -0.4610 LOOP C2 C1 DONE 3,4-[ALPHA-L-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 34na.dat WnA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4780 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.6110 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.4040 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2800 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 O6 OH S 9 7 6 1.413 112.7 -56.7 -0.6630 13 H6O HO E 12 9 7 0.955 108.1 -96.0 0.3960 14 C4 CG M 7 6 4 1.519 110.8 -59.0 0.1670 15 H4 H1 E 14 7 6 1.100 107.7 -66.6 0.0000 16 C3 CG 3 14 7 6 1.529 110.3 54.4 0.3300 17 H3 H1 E 16 14 7 1.101 109.2 -173.5 0.0000 18 O3 OS E 16 14 7 1.421 106.9 67.3 -0.4670 19 C2 CG B 16 14 7 1.524 111.6 -53.4 0.2280 20 H2 H1 E 19 16 14 1.105 110.2 -65.2 0.0000 21 O2 OH S 19 16 14 1.415 110.8 172.2 -0.6680 22 H2O HO E 21 19 16 0.957 110.0 -44.9 0.4150 23 O4 OS M 14 7 6 1.430 110.0 173.8 -0.4830 LOOP C2 C1 DONE 2,4-[ALPHA-L-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 24na.dat YnA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4780 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.6110 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.4040 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2800 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 O6 OH S 9 7 6 1.413 112.7 -56.7 -0.6630 13 H6O HO E 12 9 7 0.955 108.1 -96.0 0.3960 14 C4 CG M 7 6 4 1.519 110.8 -59.0 0.1670 15 H4 H1 E 14 7 6 1.100 107.7 -66.6 0.0000 16 C3 CG 3 14 7 6 1.529 110.3 54.4 0.3300 17 H3 H1 E 16 14 7 1.101 109.2 -173.5 0.0000 18 O3 OH S 16 14 7 1.421 106.9 67.3 -0.7140 19 H3O HO E 18 16 14 0.976 108.5 -168.6 0.4410 20 C2 CG B 16 14 7 1.524 111.6 -53.4 0.2280 21 H2 H1 E 20 16 14 1.105 110.2 -65.2 0.0000 22 O2 OS E 20 16 14 1.415 110.8 172.2 -0.4470 23 O4 OS M 14 7 6 1.430 110.0 173.8 -0.4830 LOOP C2 C1 DONE 2,3-[ALPHA-L-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 23na.dat ZnA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4780 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.6110 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.4040 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2800 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 O6 OH S 9 7 6 1.413 112.7 -56.7 -0.6630 13 H6O HO E 12 9 7 0.955 108.1 -96.0 0.3960 14 C4 CG M 7 6 4 1.519 110.8 -59.0 0.1670 15 H4 H1 E 14 7 6 1.100 107.7 -66.6 0.0000 16 O4 OH S 14 7 6 1.430 110.0 173.8 -0.7330 17 H4O HO E 16 14 7 0.958 109.2 6.1 0.4440 18 C3 CG M 14 7 6 1.529 110.3 54.4 0.3300 19 H3 H1 E 18 14 7 1.101 109.2 -173.5 0.0000 20 C2 CG B 18 14 7 1.524 111.6 -53.4 0.2280 21 H2 H1 E 20 18 14 1.105 110.2 -65.2 0.0000 22 O2 OS E 20 18 14 1.415 110.8 172.2 -0.4470 23 O3 OS M 18 14 7 1.421 106.9 67.3 -0.4670 LOOP C2 C1 DONE 3,4,6-[ALPHA-L-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 346na.dat QnA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4780 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.6110 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.4040 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2800 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 C4 CG 3 7 6 4 1.519 110.8 -59.0 0.1670 13 H4 H1 E 12 7 6 1.100 107.7 -66.6 0.0000 14 O4 OS E 12 7 6 1.430 110.0 173.8 -0.4830 15 C3 CG 3 12 7 6 1.529 110.3 54.4 0.3300 16 H3 H1 E 15 12 7 1.101 109.2 -173.5 0.0000 17 O3 OS E 15 12 7 1.421 106.9 67.3 -0.4670 18 C2 CG B 15 12 7 1.524 111.6 -53.4 0.2280 19 H2 H1 E 18 15 12 1.105 110.2 -65.2 0.0000 20 O2 OH S 18 15 12 1.415 110.8 172.2 -0.6680 21 H2O HO E 20 18 15 0.957 110.0 -44.9 0.4150 22 O6 OS M 9 7 6 1.413 112.7 -56.7 -0.4610 LOOP C2 C1 DONE 2,4,6-[ALPHA-L-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 246na.dat RnA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4780 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.6110 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.4040 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2800 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 C4 CG 3 7 6 4 1.519 110.8 -59.0 0.1670 13 H4 H1 E 12 7 6 1.100 107.7 -66.6 0.0000 14 O4 OS E 12 7 6 1.430 110.0 173.8 -0.4830 15 C3 CG 3 12 7 6 1.529 110.3 54.4 0.3300 16 H3 H1 E 15 12 7 1.101 109.2 -173.5 0.0000 17 O3 OH S 15 12 7 1.421 106.9 67.3 -0.7140 18 H3O HO E 17 15 12 0.976 108.5 -168.6 0.4410 19 C2 CG B 15 12 7 1.524 111.6 -53.4 0.2280 20 H2 H1 E 19 15 12 1.105 110.2 -65.2 0.0000 21 O2 OS E 19 15 12 1.415 110.8 172.2 -0.4470 22 O6 OS M 9 7 6 1.413 112.7 -56.7 -0.4610 LOOP C2 C1 DONE 2,3,6-[ALPHA-L-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 36na.dat VnA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4780 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.6110 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.4040 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2800 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 C4 CG 3 7 6 4 1.519 110.8 -59.0 0.1670 13 H4 H1 E 12 7 6 1.100 107.7 -66.6 0.0000 14 O4 OH S 12 7 6 1.430 110.0 173.8 -0.7330 15 H4O HO E 14 12 7 0.958 109.2 6.1 0.4440 16 C3 CG 3 12 7 6 1.529 110.3 54.4 0.3300 17 H3 H1 E 16 12 7 1.101 109.2 -173.5 0.0000 18 O3 OS E 16 12 7 1.421 106.9 67.3 -0.4670 19 C2 CG B 16 12 7 1.524 111.6 -53.4 0.2280 20 H2 H1 E 19 16 12 1.105 110.2 -65.2 0.0000 21 O2 OS E 19 16 12 1.415 110.8 172.2 -0.4470 22 O6 OS M 9 7 6 1.413 112.7 -56.7 -0.4610 LOOP C2 C1 DONE 2,3,4-[ALPHA-L-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 234na.dat TnA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4780 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.6110 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.4040 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2800 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 O6 OH S 9 7 6 1.413 112.7 -56.7 -0.6630 13 H6O HO E 12 9 7 0.955 108.1 -96.0 0.3960 14 C4 CG M 7 6 4 1.519 110.8 -59.0 0.1670 15 H4 H1 E 14 7 6 1.100 107.7 -66.6 0.0000 16 C3 CG 3 14 7 6 1.529 110.3 54.4 0.3300 17 H3 H1 E 16 14 7 1.101 109.2 -173.5 0.0000 18 O3 OS E 16 14 7 1.421 106.9 67.3 -0.4670 19 C2 CG B 16 14 7 1.524 111.6 -53.4 0.2280 20 H2 H1 E 19 16 14 1.105 110.2 -65.2 0.0000 21 O2 OS E 19 16 14 1.415 110.8 172.2 -0.4470 22 O4 OS M 14 7 6 1.430 110.0 173.8 -0.4830 LOOP C2 C1 DONE 2,3,4,6-[ALPHA-L-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2346na.dat PnA INT 0 CORRECT OMIT DU BEG -0.5820 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4780 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.6110 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.4040 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2800 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 C4 CG 3 7 6 4 1.519 110.8 -59.0 0.1670 13 H4 H1 E 12 7 6 1.100 107.7 -66.6 0.0000 14 O4 OS E 12 7 6 1.430 110.0 173.8 -0.4830 15 C3 CG 3 12 7 6 1.529 110.3 54.4 0.3300 16 H3 H1 E 15 12 7 1.101 109.2 -173.5 0.0000 17 O3 OS E 15 12 7 1.421 106.9 67.3 -0.4670 18 C2 CG B 15 12 7 1.524 111.6 -53.4 0.2280 19 H2 H1 E 18 15 12 1.105 110.2 -65.2 0.0000 20 O2 OS E 18 15 12 1.415 110.8 172.2 -0.4470 21 O6 OS M 9 7 6 1.413 112.7 -56.7 -0.4610 LOOP C2 C1 DONE [BETA-L-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 0nB.dat 0nB INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4220 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.3010 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 O2 OH S 6 4 3 1.415 110.0 66.0 -0.7030 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4240 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2340 11 H3 H1 E 10 6 4 1.101 109.1 173.3 0.0000 12 O3 OH S 10 6 4 1.421 109.9 -65.8 -0.6150 13 H3O HO E 12 10 6 0.976 108.5 -172.4 0.3890 14 C4 CG M 10 6 4 1.528 110.8 53.3 0.2860 15 H4 H1 E 14 10 6 1.100 108.7 66.4 0.0000 16 O4 OH S 14 10 6 1.430 110.6 -173.1 -0.7070 17 H4O HO E 16 14 10 0.958 109.2 60.0 0.4300 18 C5 CG M 14 10 6 1.435 110.0 -52.7 0.1980 19 H5 H1 E 18 14 10 1.105 109.6 -66.3 0.0000 20 O5 OS E 18 14 10 1.412 112.0 54.9 -0.5070 21 C6 CG 3 18 14 10 1.517 111.3 174.2 0.3130 22 H61 H1 E 21 18 14 1.092 108.9 -63.1 0.0000 23 H62 H1 E 21 18 14 1.093 108.3 55.9 0.0000 24 O6 OH S 21 18 14 1.413 112.7 172.7 -0.6890 25 H6O HO E 24 21 18 0.955 108.1 58.1 0.4180 LOOP O5 C1 DONE 1-[BETA-L-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1nB.dat 1nB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.400 113.3 180.0 0.4220 6 H1 H2 E 5 4 3 1.102 110.0 -60.7 0.0000 7 C2 CG 3 5 4 3 1.529 109.7 180.0 0.3010 8 H2 H1 E 7 5 4 1.105 108.8 -59.2 0.0000 9 O2 OH S 7 5 4 1.415 110.0 66.0 -0.7030 10 H2O HO E 9 7 5 0.957 110.0 -89.3 0.4240 11 C3 CG 3 7 5 4 1.519 110.1 -173.1 0.2340 12 H3 H1 E 11 7 5 1.101 109.1 173.3 0.0000 13 O3 OH S 11 7 5 1.421 109.9 -65.8 -0.6150 14 H3O HO E 13 11 7 0.976 108.5 -172.4 0.3890 15 C4 CG 3 11 7 5 1.528 110.8 53.3 0.2860 16 H4 H1 E 15 11 7 1.100 108.7 66.4 0.0000 17 O4 OH S 15 11 7 1.430 110.6 -173.1 -0.7070 18 H4O HO E 17 15 11 0.958 109.2 60.0 0.4300 19 C5 CG 3 15 11 7 1.435 110.0 -52.7 0.1980 20 H5 H1 E 19 15 11 1.105 109.6 -66.3 0.0000 21 O5 OS E 19 15 11 1.412 112.0 54.9 -0.5070 22 C6 CG 3 19 15 11 1.517 111.3 174.2 0.3130 23 H61 H1 E 22 19 15 1.092 108.9 -63.1 0.0000 24 H62 H1 E 22 19 15 1.093 108.3 55.9 0.0000 25 O6 OH S 22 19 15 1.413 112.7 172.7 -0.6890 26 H6O HO E 25 22 19 0.955 108.1 58.1 0.4180 LOOP O5 C1 DONE 2-[BETA-L-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2nB.dat 2nB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4220 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.3010 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2340 9 H3 H1 E 8 6 4 1.101 109.1 173.3 0.0000 10 O3 OH S 8 6 4 1.421 109.9 -65.8 -0.6150 11 H3O HO E 10 8 6 0.976 108.5 -172.4 0.3890 12 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2860 13 H4 H1 E 12 8 6 1.100 108.7 66.4 0.0000 14 O4 OH S 12 8 6 1.430 110.6 -173.1 -0.7070 15 H4O HO E 14 12 8 0.958 109.2 60.0 0.4300 16 C5 CG 3 12 8 6 1.435 110.0 -52.7 0.1980 17 H5 H1 E 16 12 8 1.105 109.6 -66.3 0.0000 18 O5 OS E 16 12 8 1.412 112.0 54.9 -0.5070 19 C6 CG 3 16 12 8 1.517 111.3 174.2 0.3130 20 H61 H1 E 19 16 12 1.092 108.9 -63.1 0.0000 21 H62 H1 E 19 16 12 1.093 108.3 55.9 0.0000 22 O6 OH S 19 16 12 1.413 112.7 172.7 -0.6890 23 H6O HO E 22 19 16 0.955 108.1 58.1 0.4180 24 O2 OS M 6 4 3 1.415 110.0 66.0 -0.4730 LOOP O5 C1 DONE 3-[BETA-L-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 3nB.dat 3nB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4220 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.3010 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 O2 OH S 6 4 3 1.415 110.0 66.0 -0.7030 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4240 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2340 11 H3 H1 E 10 6 4 1.101 109.1 173.3 0.0000 12 C4 CG 3 10 6 4 1.528 110.8 53.3 0.2860 13 H4 H1 E 12 10 6 1.100 108.7 66.4 0.0000 14 O4 OH S 12 10 6 1.430 110.6 -173.1 -0.7070 15 H4O HO E 14 12 10 0.958 109.2 60.0 0.4300 16 C5 CG 3 12 10 6 1.435 110.0 -52.7 0.1980 17 H5 H1 E 16 12 10 1.105 109.6 -66.3 0.0000 18 O5 OS E 16 12 10 1.412 112.0 54.9 -0.5070 19 C6 CG 3 16 12 10 1.517 111.3 174.2 0.3130 20 H61 H1 E 19 16 12 1.092 108.9 -63.1 0.0000 21 H62 H1 E 19 16 12 1.093 108.3 55.9 0.0000 22 O6 OH S 19 16 12 1.413 112.7 172.7 -0.6890 23 H6O HO E 22 19 16 0.955 108.1 58.1 0.4180 24 O3 OS M 10 6 4 1.421 109.9 -65.8 -0.4200 LOOP O5 C1 DONE 4-[BETA-L-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 4nB.dat 4nB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4220 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.3010 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 O2 OH S 6 4 3 1.415 110.0 66.0 -0.7030 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4240 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2340 11 H3 H1 E 10 6 4 1.101 109.1 173.3 0.0000 12 O3 OH S 10 6 4 1.421 109.9 -65.8 -0.6150 13 H3O HO E 12 10 6 0.976 108.5 -172.4 0.3890 14 C4 CG M 10 6 4 1.528 110.8 53.3 0.2860 15 H4 H1 E 14 10 6 1.100 108.7 66.4 0.0000 16 C5 CG 3 14 10 6 1.435 110.0 -52.7 0.1980 17 H5 H1 E 16 14 10 1.105 109.6 -66.3 0.0000 18 O5 OS E 16 14 10 1.412 112.0 54.9 -0.5070 19 C6 CG 3 16 14 10 1.517 111.3 174.2 0.3130 20 H61 H1 E 19 16 14 1.092 108.9 -63.1 0.0000 21 H62 H1 E 19 16 14 1.093 108.3 55.9 0.0000 22 O6 OH S 19 16 14 1.413 112.7 172.7 -0.6890 23 H6O HO E 22 19 16 0.955 108.1 58.1 0.4180 24 O4 OS M 14 10 6 1.430 110.6 -173.1 -0.4710 LOOP O5 C1 DONE 6-[BETA-L-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 6nB.dat 6nB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4220 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.3010 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 O2 OH S 6 4 3 1.415 110.0 66.0 -0.7030 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4240 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2340 11 H3 H1 E 10 6 4 1.101 109.1 173.3 0.0000 12 O3 OH S 10 6 4 1.421 109.9 -65.8 -0.6150 13 H3O HO E 12 10 6 0.976 108.5 -172.4 0.3890 14 C4 CG M 10 6 4 1.528 110.8 53.3 0.2860 15 H4 H1 E 14 10 6 1.100 108.7 66.4 0.0000 16 O4 OH S 14 10 6 1.430 110.6 -173.1 -0.7070 17 H4O HO E 16 14 10 0.958 109.2 60.0 0.4300 18 C5 CG M 14 10 6 1.435 110.0 -52.7 0.1980 19 H5 H1 E 18 14 10 1.105 109.6 -66.3 0.0000 20 O5 OS E 18 14 10 1.412 112.0 54.9 -0.5070 21 C6 CG 3 18 14 10 1.517 111.3 174.2 0.3130 22 H61 H1 E 21 18 14 1.092 108.9 -63.1 0.0000 23 H62 H1 E 21 18 14 1.093 108.3 55.9 0.0000 24 O6 OS M 21 18 14 1.413 112.7 172.7 -0.4650 LOOP O5 C1 DONE 2,3-[BETA-L-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 23nB.dat ZnB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4220 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.3010 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2340 9 H3 H1 E 8 6 4 1.101 109.1 173.3 0.0000 10 O3 OS E 8 6 4 1.421 109.9 -65.8 -0.4200 11 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2860 12 H4 H1 E 11 8 6 1.100 108.7 66.4 0.0000 13 O4 OH S 11 8 6 1.430 110.6 -173.1 -0.7070 14 H4O HO E 13 11 8 0.958 109.2 60.0 0.4300 15 C5 CG 3 11 8 6 1.435 110.0 -52.7 0.1980 16 H5 H1 E 15 11 8 1.105 109.6 -66.3 0.0000 17 O5 OS E 15 11 8 1.412 112.0 54.9 -0.5070 18 C6 CG 3 15 11 8 1.517 111.3 174.2 0.3130 19 H61 H1 E 18 15 11 1.092 108.9 -63.1 0.0000 20 H62 H1 E 18 15 11 1.093 108.3 55.9 0.0000 21 O6 OH S 18 15 11 1.413 112.7 172.7 -0.6890 22 H6O HO E 21 18 15 0.955 108.1 58.1 0.4180 23 O2 OS M 6 4 3 1.415 110.0 66.0 -0.4730 LOOP O5 C1 DONE 2,4-[BETA-L-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 24nB.dat YnB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4220 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.3010 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2340 9 H3 H1 E 8 6 4 1.101 109.1 173.3 0.0000 10 O3 OH S 8 6 4 1.421 109.9 -65.8 -0.6150 11 H3O HO E 10 8 6 0.976 108.5 -172.4 0.3890 12 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2860 13 H4 H1 E 12 8 6 1.100 108.7 66.4 0.0000 14 O4 OS E 12 8 6 1.430 110.6 -173.1 -0.4710 15 C5 CG 3 12 8 6 1.435 110.0 -52.7 0.1980 16 H5 H1 E 15 12 8 1.105 109.6 -66.3 0.0000 17 O5 OS E 15 12 8 1.412 112.0 54.9 -0.5070 18 C6 CG 3 15 12 8 1.517 111.3 174.2 0.3130 19 H61 H1 E 18 15 12 1.092 108.9 -63.1 0.0000 20 H62 H1 E 18 15 12 1.093 108.3 55.9 0.0000 21 O6 OH S 18 15 12 1.413 112.7 172.7 -0.6890 22 H6O HO E 21 18 15 0.955 108.1 58.1 0.4180 23 O2 OS M 6 4 3 1.415 110.0 66.0 -0.4730 LOOP O5 C1 DONE 2,6-[BETA-L-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 26nB.dat XnB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4220 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.3010 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2340 9 H3 H1 E 8 6 4 1.101 109.1 173.3 0.0000 10 O3 OH S 8 6 4 1.421 109.9 -65.8 -0.6150 11 H3O HO E 10 8 6 0.976 108.5 -172.4 0.3890 12 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2860 13 H4 H1 E 12 8 6 1.100 108.7 66.4 0.0000 14 O4 OH S 12 8 6 1.430 110.6 -173.1 -0.7070 15 H4O HO E 14 12 8 0.958 109.2 60.0 0.4300 16 C5 CG 3 12 8 6 1.435 110.0 -52.7 0.1980 17 H5 H1 E 16 12 8 1.105 109.6 -66.3 0.0000 18 O5 OS E 16 12 8 1.412 112.0 54.9 -0.5070 19 C6 CG 3 16 12 8 1.517 111.3 174.2 0.3130 20 H61 H1 E 19 16 12 1.092 108.9 -63.1 0.0000 21 H62 H1 E 19 16 12 1.093 108.3 55.9 0.0000 22 O6 OS E 19 16 12 1.413 112.7 172.7 -0.4650 23 O2 OS M 6 4 3 1.415 110.0 66.0 -0.4730 LOOP O5 C1 DONE 3,4-[BETA-L-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 34nB.dat WnB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4220 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.3010 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 O2 OH S 6 4 3 1.415 110.0 66.0 -0.7030 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4240 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2340 11 H3 H1 E 10 6 4 1.101 109.1 173.3 0.0000 12 C4 CG 3 10 6 4 1.528 110.8 53.3 0.2860 13 H4 H1 E 12 10 6 1.100 108.7 66.4 0.0000 14 O4 OS E 12 10 6 1.430 110.6 -173.1 -0.4710 15 C5 CG 3 12 10 6 1.435 110.0 -52.7 0.1980 16 H5 H1 E 15 12 10 1.105 109.6 -66.3 0.0000 17 O5 OS E 15 12 10 1.412 112.0 54.9 -0.5070 18 C6 CG 3 15 12 10 1.517 111.3 174.2 0.3130 19 H61 H1 E 18 15 12 1.092 108.9 -63.1 0.0000 20 H62 H1 E 18 15 12 1.093 108.3 55.9 0.0000 21 O6 OH S 18 15 12 1.413 112.7 172.7 -0.6890 22 H6O HO E 21 18 15 0.955 108.1 58.1 0.4180 23 O3 OS M 10 6 4 1.421 109.9 -65.8 -0.4200 LOOP O5 C1 DONE 3,6-[BETA-L-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 36nB.dat VnB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4220 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.3010 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 O2 OH S 6 4 3 1.415 110.0 66.0 -0.7030 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4240 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2340 11 H3 H1 E 10 6 4 1.101 109.1 173.3 0.0000 12 C4 CG 3 10 6 4 1.528 110.8 53.3 0.2860 13 H4 H1 E 12 10 6 1.100 108.7 66.4 0.0000 14 O4 OH S 12 10 6 1.430 110.6 -173.1 -0.7070 15 H4O HO E 14 12 10 0.958 109.2 60.0 0.4300 16 C5 CG 3 12 10 6 1.435 110.0 -52.7 0.1980 17 H5 H1 E 16 12 10 1.105 109.6 -66.3 0.0000 18 O5 OS E 16 12 10 1.412 112.0 54.9 -0.5070 19 C6 CG 3 16 12 10 1.517 111.3 174.2 0.3130 20 H61 H1 E 19 16 12 1.092 108.9 -63.1 0.0000 21 H62 H1 E 19 16 12 1.093 108.3 55.9 0.0000 22 O6 OS E 19 16 12 1.413 112.7 172.7 -0.4650 23 O3 OS M 10 6 4 1.421 109.9 -65.8 -0.4200 LOOP O5 C1 DONE 4,6-[BETA-L-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 46nB.dat UnB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4220 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.3010 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 O2 OH S 6 4 3 1.415 110.0 66.0 -0.7030 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4240 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2340 11 H3 H1 E 10 6 4 1.101 109.1 173.3 0.0000 12 O3 OH S 10 6 4 1.421 109.9 -65.8 -0.6150 13 H3O HO E 12 10 6 0.976 108.5 -172.4 0.3890 14 C4 CG M 10 6 4 1.528 110.8 53.3 0.2860 15 H4 H1 E 14 10 6 1.100 108.7 66.4 0.0000 16 C5 CG 3 14 10 6 1.435 110.0 -52.7 0.1980 17 H5 H1 E 16 14 10 1.105 109.6 -66.3 0.0000 18 O5 OS E 16 14 10 1.412 112.0 54.9 -0.5070 19 C6 CG 3 16 14 10 1.517 111.3 174.2 0.3130 20 H61 H1 E 19 16 14 1.092 108.9 -63.1 0.0000 21 H62 H1 E 19 16 14 1.093 108.3 55.9 0.0000 22 O6 OS E 19 16 14 1.413 112.7 172.7 -0.4650 23 O4 OS M 14 10 6 1.430 110.6 -173.1 -0.4710 LOOP O5 C1 DONE 2,3,4-[BETA-L-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 234nB.dat TnB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4220 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.3010 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2340 9 H3 H1 E 8 6 4 1.101 109.1 173.3 0.0000 10 O3 OS E 8 6 4 1.421 109.9 -65.8 -0.4200 11 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2860 12 H4 H1 E 11 8 6 1.100 108.7 66.4 0.0000 13 O4 OS E 11 8 6 1.430 110.6 -173.1 -0.4710 14 C5 CG 3 11 8 6 1.435 110.0 -52.7 0.1980 15 H5 H1 E 14 11 8 1.105 109.6 -66.3 0.0000 16 O5 OS E 14 11 8 1.412 112.0 54.9 -0.5070 17 C6 CG 3 14 11 8 1.517 111.3 174.2 0.3130 18 H61 H1 E 17 14 11 1.092 108.9 -63.1 0.0000 19 H62 H1 E 17 14 11 1.093 108.3 55.9 0.0000 20 O6 OH S 17 14 11 1.413 112.7 172.7 -0.6890 21 H6O HO E 20 17 14 0.955 108.1 58.1 0.4180 22 O2 OS M 6 4 3 1.415 110.0 66.0 -0.4730 LOOP O5 C1 DONE 2,3,6-[BETA-L-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 236nB.dat SnB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4220 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.3010 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2340 9 H3 H1 E 8 6 4 1.101 109.1 173.3 0.0000 10 O3 OS E 8 6 4 1.421 109.9 -65.8 -0.4200 11 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2860 12 H4 H1 E 11 8 6 1.100 108.7 66.4 0.0000 13 O4 OH S 11 8 6 1.430 110.6 -173.1 -0.7070 14 H4O HO E 13 11 8 0.958 109.2 60.0 0.4300 15 C5 CG 3 11 8 6 1.435 110.0 -52.7 0.1980 16 H5 H1 E 15 11 8 1.105 109.6 -66.3 0.0000 17 O5 OS E 15 11 8 1.412 112.0 54.9 -0.5070 18 C6 CG 3 15 11 8 1.517 111.3 174.2 0.3130 19 H61 H1 E 18 15 11 1.092 108.9 -63.1 0.0000 20 H62 H1 E 18 15 11 1.093 108.3 55.9 0.0000 21 O6 OS E 18 15 11 1.413 112.7 172.7 -0.4650 22 O2 OS M 6 4 3 1.415 110.0 66.0 -0.4730 LOOP O5 C1 DONE 2,4,6-[BETA-L-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 246nB.dat RnB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4220 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.3010 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2340 9 H3 H1 E 8 6 4 1.101 109.1 173.3 0.0000 10 O3 OH S 8 6 4 1.421 109.9 -65.8 -0.6150 11 H3O HO E 10 8 6 0.976 108.5 -172.4 0.3890 12 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2860 13 H4 H1 E 12 8 6 1.100 108.7 66.4 0.0000 14 O4 OS E 12 8 6 1.430 110.6 -173.1 -0.4710 15 C5 CG 3 12 8 6 1.435 110.0 -52.7 0.1980 16 H5 H1 E 15 12 8 1.105 109.6 -66.3 0.0000 17 O5 OS E 15 12 8 1.412 112.0 54.9 -0.5070 18 C6 CG 3 15 12 8 1.517 111.3 174.2 0.3130 19 H61 H1 E 18 15 12 1.092 108.9 -63.1 0.0000 20 H62 H1 E 18 15 12 1.093 108.3 55.9 0.0000 21 O6 OS E 18 15 12 1.413 112.7 172.7 -0.4650 22 O2 OS M 6 4 3 1.415 110.0 66.0 -0.4730 LOOP O5 C1 DONE 3,4,6-[BETA-L-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 346nB.dat QnB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4220 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.3010 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 O2 OH S 6 4 3 1.415 110.0 66.0 -0.7030 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4240 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2340 11 H3 H1 E 10 6 4 1.101 109.1 173.3 0.0000 12 C4 CG 3 10 6 4 1.528 110.8 53.3 0.2860 13 H4 H1 E 12 10 6 1.100 108.7 66.4 0.0000 14 O4 OS E 12 10 6 1.430 110.6 -173.1 -0.4710 15 C5 CG 3 12 10 6 1.435 110.0 -52.7 0.1980 16 H5 H1 E 15 12 10 1.105 109.6 -66.3 0.0000 17 O5 OS E 15 12 10 1.412 112.0 54.9 -0.5070 18 C6 CG 3 15 12 10 1.517 111.3 174.2 0.3130 19 H61 H1 E 18 15 12 1.092 108.9 -63.1 0.0000 20 H62 H1 E 18 15 12 1.093 108.3 55.9 0.0000 21 O6 OS E 18 15 12 1.413 112.7 172.7 -0.4650 22 O3 OS M 10 6 4 1.421 109.9 -65.8 -0.4200 LOOP O5 C1 DONE 2,3,4,6-[BETA-L-ALLO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2346nB.dat PnB INT 0 CORRECT OMIT DU BEG -0.5820 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4220 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.3010 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2340 9 H3 H1 E 8 6 4 1.101 109.1 173.3 0.0000 10 O3 OS E 8 6 4 1.421 109.9 -65.8 -0.4200 11 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2860 12 H4 H1 E 11 8 6 1.100 108.7 66.4 0.0000 13 O4 OS E 11 8 6 1.430 110.6 -173.1 -0.4710 14 C5 CG 3 11 8 6 1.435 110.0 -52.7 0.1980 15 H5 H1 E 14 11 8 1.105 109.6 -66.3 0.0000 16 O5 OS E 14 11 8 1.412 112.0 54.9 -0.5070 17 C6 CG 3 14 11 8 1.517 111.3 174.2 0.3130 18 H61 H1 E 17 14 11 1.092 108.9 -63.1 0.0000 19 H62 H1 E 17 14 11 1.093 108.3 55.9 0.0000 20 O6 OS E 17 14 11 1.413 112.7 172.7 -0.4650 21 O2 OS M 6 4 3 1.415 110.0 66.0 -0.4730 LOOP O5 C1 DONE 0-[ALPHA-D-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 0ea.dat 0EA INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4800 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.1790 7 H2 H1 E 6 4 3 1.105 108.8 52.4 0.0000 8 O2 OH S 6 4 3 1.415 106.3 171.5 -0.6900 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4470 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.3280 11 H3 H1 E 10 6 4 1.101 109.0 -173.3 0.0000 12 O3 OH S 10 6 4 1.421 109.9 65.8 -0.7140 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.4200 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.2610 15 H4 H1 E 14 10 6 1.100 109.6 -68.1 0.0000 16 O4 OH S 14 10 6 1.430 109.6 171.4 -0.7210 17 H4O HO E 16 14 10 0.958 109.2 115.2 0.4150 18 C5 CG M 14 10 6 1.528 110.1 52.8 0.3740 19 H5 H1 E 18 14 10 1.105 108.8 65.6 0.0000 20 O5 OS E 18 14 10 1.435 110.8 -54.4 -0.5870 21 C6 CG M 18 14 10 1.517 113.3 -174.2 0.2590 22 H61 H1 E 21 18 14 1.092 108.3 57.1 0.0000 23 H62 H1 E 21 18 14 1.093 108.8 -54.9 0.0000 24 O6 OH M 21 18 14 1.413 112.7 178.9 -0.6630 25 H6O HO E 24 21 18 0.955 108.1 96.0 0.4060 LOOP O5 C1 DONE 1-[ALPHA-D-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1ea.dat 1EA INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.400 113.9 60.0 0.4800 6 H1 H2 E 5 4 3 1.102 110.7 -56.2 0.0000 7 C2 CG 3 5 4 3 1.524 107.4 -171.5 0.1790 8 H2 H1 E 7 5 4 1.105 108.8 52.4 0.0000 9 O2 OH S 7 5 4 1.415 106.3 171.5 -0.6900 10 H2O HO E 9 7 5 0.957 110.0 -74.9 0.4470 11 C3 CG 3 7 5 4 1.529 110.3 -67.6 0.3280 12 H3 H1 E 11 7 5 1.101 109.0 -173.3 0.0000 13 O3 OH S 11 7 5 1.421 109.9 65.8 -0.7140 14 H3O HO E 13 11 7 0.976 108.5 -70.1 0.4200 15 C4 CG 3 11 7 5 1.519 110.6 -53.3 0.2610 16 H4 H1 E 15 11 7 1.100 109.6 -68.1 0.0000 17 O4 OH S 15 11 7 1.430 109.6 171.4 -0.7210 18 H4O HO E 17 15 11 0.958 109.2 115.2 0.4150 19 C5 CG 3 15 11 7 1.528 110.1 52.8 0.3740 20 H5 H1 E 19 15 11 1.105 108.8 65.6 0.0000 21 O5 OS E 19 15 11 1.435 110.8 -54.4 -0.5870 22 C6 CG 3 19 15 11 1.517 113.3 -174.2 0.2590 23 H61 H1 E 22 19 15 1.092 108.3 57.1 0.0000 24 H62 H1 E 22 19 15 1.093 108.8 -54.9 0.0000 25 O6 OH 3 22 19 15 1.413 112.7 178.9 -0.6630 26 H6O HO E 25 22 19 0.955 108.1 96.0 0.4060 LOOP O5 C1 DONE 2-[ALPHA-D-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2ea.dat 2EA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4800 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.1790 7 H2 H1 E 6 4 3 1.105 108.8 52.4 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.3280 9 H3 H1 E 8 6 4 1.101 109.0 -173.3 0.0000 10 O3 OH S 8 6 4 1.421 109.9 65.8 -0.7140 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0.4200 12 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.2610 13 H4 H1 E 12 8 6 1.100 109.6 -68.1 0.0000 14 O4 OH S 12 8 6 1.430 109.6 171.4 -0.7210 15 H4O HO E 14 12 8 0.958 109.2 115.2 0.4150 16 C5 CG 3 12 8 6 1.528 110.1 52.8 0.3740 17 H5 H1 E 16 12 8 1.105 108.8 65.6 0.0000 18 O5 OS E 16 12 8 1.435 110.8 -54.4 -0.5870 19 C6 CG 3 16 12 8 1.517 113.3 -174.2 0.2590 20 H61 H1 E 19 16 12 1.092 108.3 57.1 0.0000 21 H62 H1 E 19 16 12 1.093 108.8 -54.9 0.0000 22 O6 OH S 19 16 12 1.413 112.7 178.9 -0.6630 23 H6O HO E 22 19 16 0.955 108.1 96.0 0.4060 24 O2 OS M 6 4 3 1.415 106.3 171.5 -0.4370 LOOP O5 C1 DONE 3-[ALPHA-D-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 3ea.dat 3EA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4800 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.1790 7 H2 H1 E 6 4 3 1.105 108.8 52.4 0.0000 8 O2 OH S 6 4 3 1.415 106.3 171.5 -0.6900 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4470 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.3280 11 H3 H1 E 10 6 4 1.101 109.0 -173.3 0.0000 12 C4 CG 3 10 6 4 1.519 110.6 -53.3 0.2610 13 H4 H1 E 12 10 6 1.100 109.6 -68.1 0.0000 14 O4 OH S 12 10 6 1.430 109.6 171.4 -0.7210 15 H4O HO E 14 12 10 0.958 109.2 115.2 0.4150 16 C5 CG 3 12 10 6 1.528 110.1 52.8 0.3740 17 H5 H1 E 16 12 10 1.105 108.8 65.6 0.0000 18 O5 OS E 16 12 10 1.435 110.8 -54.4 -0.5870 19 C6 CG 3 16 12 10 1.517 113.3 -174.2 0.2590 20 H61 H1 E 19 16 12 1.092 108.3 57.1 0.0000 21 H62 H1 E 19 16 12 1.093 108.8 -54.9 0.0000 22 O6 OH S 19 16 12 1.413 112.7 178.9 -0.6630 23 H6O HO E 22 19 16 0.955 108.1 96.0 0.4060 24 O3 OS M 10 6 4 1.421 109.9 65.8 -0.4880 LOOP O5 C1 DONE 4-[ALPHA-D-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 4ea.dat 4EA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4800 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.1790 7 H2 H1 E 6 4 3 1.105 108.8 52.4 0.0000 8 O2 OH S 6 4 3 1.415 106.3 171.5 -0.6900 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4470 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.3280 11 H3 H1 E 10 6 4 1.101 109.0 -173.3 0.0000 12 O3 OH S 10 6 4 1.421 109.9 65.8 -0.7140 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.4200 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.2610 15 H4 H1 E 14 10 6 1.100 109.6 -68.1 0.0000 16 C5 CG 3 14 10 6 1.528 110.1 52.8 0.3740 17 H5 H1 E 16 14 10 1.105 108.8 65.6 0.0000 18 O5 OS E 16 14 10 1.435 110.8 -54.4 -0.5870 19 C6 CG 3 16 14 10 1.517 113.3 -174.2 0.2590 20 H61 H1 E 19 16 14 1.092 108.3 57.1 0.0000 21 H62 H1 E 19 16 14 1.093 108.8 -54.9 0.0000 22 O6 OH S 19 16 14 1.413 112.7 178.9 -0.6630 23 H6O HO E 22 19 16 0.955 108.1 96.0 0.4060 24 O4 OS M 14 10 6 1.430 109.6 171.4 -0.5000 LOOP O5 C1 DONE 6-[ALPHA-D-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 6ea.dat 6EA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4800 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.1790 7 H2 H1 E 6 4 3 1.105 108.8 52.4 0.0000 8 O2 OH S 6 4 3 1.415 106.3 171.5 -0.6900 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4470 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.3280 11 H3 H1 E 10 6 4 1.101 109.0 -173.3 0.0000 12 O3 OH S 10 6 4 1.421 109.9 65.8 -0.7140 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.4200 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.2610 15 H4 H1 E 14 10 6 1.100 109.6 -68.1 0.0000 16 O4 OH S 14 10 6 1.430 109.6 171.4 -0.7210 17 H4O HO E 16 14 10 0.958 109.2 115.2 0.4150 18 C5 CG M 14 10 6 1.528 110.1 52.8 0.3740 19 H5 H1 E 18 14 10 1.105 108.8 65.6 0.0000 20 O5 OS E 18 14 10 1.435 110.8 -54.4 -0.5870 21 C6 CG M 18 14 10 1.517 113.3 -174.2 0.2590 22 H61 H1 E 21 18 14 1.092 108.3 57.1 0.0000 23 H62 H1 E 21 18 14 1.093 108.8 -54.9 0.0000 24 O6 OS M 21 18 14 1.413 112.7 178.9 -0.4510 LOOP O5 C1 DONE 2,3-[ALPHA-D-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 23ea.dat ZEA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4800 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.1790 7 H2 H1 E 6 4 3 1.105 108.8 52.4 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.3280 9 H3 H1 E 8 6 4 1.101 109.0 -173.3 0.0000 10 O3 OS E 8 6 4 1.421 109.9 65.8 -0.4880 11 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.2610 12 H4 H1 E 11 8 6 1.100 109.6 -68.1 0.0000 13 O4 OH S 11 8 6 1.430 109.6 171.4 -0.7210 14 H4O HO E 13 11 8 0.958 109.2 115.2 0.4150 15 C5 CG 3 11 8 6 1.528 110.1 52.8 0.3740 16 H5 H1 E 15 11 8 1.105 108.8 65.6 0.0000 17 O5 OS E 15 11 8 1.435 110.8 -54.4 -0.5870 18 C6 CG 3 15 11 8 1.517 113.3 -174.2 0.2590 19 H61 H1 E 18 15 11 1.092 108.3 57.1 0.0000 20 H62 H1 E 18 15 11 1.093 108.8 -54.9 0.0000 21 O6 OH S 18 15 11 1.413 112.7 178.9 -0.6630 22 H6O HO E 21 18 15 0.955 108.1 96.0 0.4060 23 O2 OS M 6 4 3 1.415 106.3 171.5 -0.4370 LOOP O5 C1 DONE 2,4-[ALPHA-D-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 24ea.dat YEA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4800 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.1790 7 H2 H1 E 6 4 3 1.105 108.8 52.4 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.3280 9 H3 H1 E 8 6 4 1.101 109.0 -173.3 0.0000 10 O3 OH S 8 6 4 1.421 109.9 65.8 -0.7140 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0.4200 12 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.2610 13 H4 H1 E 12 8 6 1.100 109.6 -68.1 0.0000 14 O4 OS E 12 8 6 1.430 109.6 171.4 -0.5000 15 C5 CG 3 12 8 6 1.528 110.1 52.8 0.3740 16 H5 H1 E 15 12 8 1.105 108.8 65.6 0.0000 17 O5 OS E 15 12 8 1.435 110.8 -54.4 -0.5870 18 C6 CG 3 15 12 8 1.517 113.3 -174.2 0.2590 19 H61 H1 E 18 15 12 1.092 108.3 57.1 0.0000 20 H62 H1 E 18 15 12 1.093 108.8 -54.9 0.0000 21 O6 OH S 18 15 12 1.413 112.7 178.9 -0.6630 22 H6O HO E 21 18 15 0.955 108.1 96.0 0.4060 23 O2 OS M 6 4 3 1.415 106.3 171.5 -0.4370 LOOP O5 C1 DONE 2,6-[ALPHA-D-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 26ea.dat XEA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4800 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.1790 7 H2 H1 E 6 4 3 1.105 108.8 52.4 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.3280 9 H3 H1 E 8 6 4 1.101 109.0 -173.3 0.0000 10 O3 OH S 8 6 4 1.421 109.9 65.8 -0.7140 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0.4200 12 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.2610 13 H4 H1 E 12 8 6 1.100 109.6 -68.1 0.0000 14 O4 OH S 12 8 6 1.430 109.6 171.4 -0.7210 15 H4O HO E 14 12 8 0.958 109.2 115.2 0.4150 16 C5 CG 3 12 8 6 1.528 110.1 52.8 0.3740 17 H5 H1 E 16 12 8 1.105 108.8 65.6 0.0000 18 O5 OS E 16 12 8 1.435 110.8 -54.4 -0.5870 19 C6 CG 3 16 12 8 1.517 113.3 -174.2 0.2590 20 H61 H1 E 19 16 12 1.092 108.3 57.1 0.0000 21 H62 H1 E 19 16 12 1.093 108.8 -54.9 0.0000 22 O6 OS E 19 16 12 1.413 112.7 178.9 -0.4510 23 O2 OS M 6 4 3 1.415 106.3 171.5 -0.4370 LOOP O5 C1 DONE 3,4-[ALPHA-D-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 34ea.dat WEA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4800 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.1790 7 H2 H1 E 6 4 3 1.105 108.8 52.4 0.0000 8 O2 OH S 6 4 3 1.415 106.3 171.5 -0.6900 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4470 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.3280 11 H3 H1 E 10 6 4 1.101 109.0 -173.3 0.0000 12 C4 CG 3 10 6 4 1.519 110.6 -53.3 0.2610 13 H4 H1 E 12 10 6 1.100 109.6 -68.1 0.0000 14 O4 OS E 12 10 6 1.430 109.6 171.4 -0.5000 15 C5 CG 3 12 10 6 1.528 110.1 52.8 0.3740 16 H5 H1 E 15 12 10 1.105 108.8 65.6 0.0000 17 O5 OS E 15 12 10 1.435 110.8 -54.4 -0.5870 18 C6 CG 3 15 12 10 1.517 113.3 -174.2 0.2590 19 H61 H1 E 18 15 12 1.092 108.3 57.1 0.0000 20 H62 H1 E 18 15 12 1.093 108.8 -54.9 0.0000 21 O6 OH S 18 15 12 1.413 112.7 178.9 -0.6630 22 H6O HO E 21 18 15 0.955 108.1 96.0 0.4060 23 O3 OS M 10 6 4 1.421 109.9 65.8 -0.4880 LOOP O5 C1 DONE 3,6-[ALPHA-D-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 36ea.dat VEA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4800 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.1790 7 H2 H1 E 6 4 3 1.105 108.8 52.4 0.0000 8 O2 OH S 6 4 3 1.415 106.3 171.5 -0.6900 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4470 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.3280 11 H3 H1 E 10 6 4 1.101 109.0 -173.3 0.0000 12 C4 CG 3 10 6 4 1.519 110.6 -53.3 0.2610 13 H4 H1 E 12 10 6 1.100 109.6 -68.1 0.0000 14 O4 OH S 12 10 6 1.430 109.6 171.4 -0.7210 15 H4O HO E 14 12 10 0.958 109.2 115.2 0.4150 16 C5 CG 3 12 10 6 1.528 110.1 52.8 0.3740 17 H5 H1 E 16 12 10 1.105 108.8 65.6 0.0000 18 O5 OS E 16 12 10 1.435 110.8 -54.4 -0.5870 19 C6 CG 3 16 12 10 1.517 113.3 -174.2 0.2590 20 H61 H1 E 19 16 12 1.092 108.3 57.1 0.0000 21 H62 H1 E 19 16 12 1.093 108.8 -54.9 0.0000 22 O6 OS E 19 16 12 1.413 112.7 178.9 -0.4510 23 O3 OS M 10 6 4 1.421 109.9 65.8 -0.4880 LOOP O5 C1 DONE 4,6-[ALPHA-D-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 46ea.dat UEA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4800 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.1790 7 H2 H1 E 6 4 3 1.105 108.8 52.4 0.0000 8 O2 OH S 6 4 3 1.415 106.3 171.5 -0.6900 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4470 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.3280 11 H3 H1 E 10 6 4 1.101 109.0 -173.3 0.0000 12 O3 OH S 10 6 4 1.421 109.9 65.8 -0.7140 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.4200 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.2610 15 H4 H1 E 14 10 6 1.100 109.6 -68.1 0.0000 16 C5 CG 3 14 10 6 1.528 110.1 52.8 0.3740 17 H5 H1 E 16 14 10 1.105 108.8 65.6 0.0000 18 O5 OS E 16 14 10 1.435 110.8 -54.4 -0.5870 19 C6 CG 3 16 14 10 1.517 113.3 -174.2 0.2590 20 H61 H1 E 19 16 14 1.092 108.3 57.1 0.0000 21 H62 H1 E 19 16 14 1.093 108.8 -54.9 0.0000 22 O6 OS E 19 16 14 1.413 112.7 178.9 -0.4510 23 O4 OS M 14 10 6 1.430 109.6 171.4 -0.5000 LOOP O5 C1 DONE 2,3,4-[ALPHA-D-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 234ea.dat TEA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4800 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.1790 7 H2 H1 E 6 4 3 1.105 108.8 52.4 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.3280 9 H3 H1 E 8 6 4 1.101 109.0 -173.3 0.0000 10 O3 OS E 8 6 4 1.421 109.9 65.8 -0.4880 11 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.2610 12 H4 H1 E 11 8 6 1.100 109.6 -68.1 0.0000 13 O4 OS E 11 8 6 1.430 109.6 171.4 -0.5000 14 C5 CG 3 11 8 6 1.528 110.1 52.8 0.3740 15 H5 H1 E 14 11 8 1.105 108.8 65.6 0.0000 16 O5 OS E 14 11 8 1.435 110.8 -54.4 -0.5870 17 C6 CG 3 14 11 8 1.517 113.3 -174.2 0.2590 18 H61 H1 E 17 14 11 1.092 108.3 57.1 0.0000 19 H62 H1 E 17 14 11 1.093 108.8 -54.9 0.0000 20 O6 OH S 17 14 11 1.413 112.7 178.9 -0.6630 21 H6O HO E 20 17 14 0.955 108.1 96.0 0.4060 22 O2 OS M 6 4 3 1.415 106.3 171.5 -0.4370 LOOP O5 C1 DONE 2,3,6-[ALPHA-D-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 236ea.dat SEA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4800 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.1790 7 H2 H1 E 6 4 3 1.105 108.8 52.4 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.3280 9 H3 H1 E 8 6 4 1.101 109.0 -173.3 0.0000 10 O3 OS E 8 6 4 1.421 109.9 65.8 -0.4880 11 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.2610 12 H4 H1 E 11 8 6 1.100 109.6 -68.1 0.0000 13 O4 OH S 11 8 6 1.430 109.6 171.4 -0.7210 14 H4O HO E 13 11 8 0.958 109.2 115.2 0.4150 15 C5 CG 3 11 8 6 1.528 110.1 52.8 0.3740 16 H5 H1 E 15 11 8 1.105 108.8 65.6 0.0000 17 O5 OS E 15 11 8 1.435 110.8 -54.4 -0.5870 18 C6 CG 3 15 11 8 1.517 113.3 -174.2 0.2590 19 H61 H1 E 18 15 11 1.092 108.3 57.1 0.0000 20 H62 H1 E 18 15 11 1.093 108.8 -54.9 0.0000 21 O6 OS E 18 15 11 1.413 112.7 178.9 -0.4510 22 O2 OS M 6 4 3 1.415 106.3 171.5 -0.4370 LOOP O5 C1 DONE 2,4,6-[ALPHA-D-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 246ea.dat REA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4800 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.1790 7 H2 H1 E 6 4 3 1.105 108.8 52.4 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.3280 9 H3 H1 E 8 6 4 1.101 109.0 -173.3 0.0000 10 O3 OH S 8 6 4 1.421 109.9 65.8 -0.7140 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0.4200 12 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.2610 13 H4 H1 E 12 8 6 1.100 109.6 -68.1 0.0000 14 O4 OS E 12 8 6 1.430 109.6 171.4 -0.5000 15 C5 CG 3 12 8 6 1.528 110.1 52.8 0.3740 16 H5 H1 E 15 12 8 1.105 108.8 65.6 0.0000 17 O5 OS E 15 12 8 1.435 110.8 -54.4 -0.5870 18 C6 CG 3 15 12 8 1.517 113.3 -174.2 0.2590 19 H61 H1 E 18 15 12 1.092 108.3 57.1 0.0000 20 H62 H1 E 18 15 12 1.093 108.8 -54.9 0.0000 21 O6 OS E 18 15 12 1.413 112.7 178.9 -0.4510 22 O2 OS M 6 4 3 1.415 106.3 171.5 -0.4370 LOOP O5 C1 DONE 3,4,6-[ALPHA-D-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 346ea.dat QEA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4800 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.1790 7 H2 H1 E 6 4 3 1.105 108.8 52.4 0.0000 8 O2 OH S 6 4 3 1.415 106.3 171.5 -0.6900 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4470 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.3280 11 H3 H1 E 10 6 4 1.101 109.0 -173.3 0.0000 12 C4 CG 3 10 6 4 1.519 110.6 -53.3 0.2610 13 H4 H1 E 12 10 6 1.100 109.6 -68.1 0.0000 14 O4 OS E 12 10 6 1.430 109.6 171.4 -0.5000 15 C5 CG 3 12 10 6 1.528 110.1 52.8 0.3740 16 H5 H1 E 15 12 10 1.105 108.8 65.6 0.0000 17 O5 OS E 15 12 10 1.435 110.8 -54.4 -0.5870 18 C6 CG 3 15 12 10 1.517 113.3 -174.2 0.2590 19 H61 H1 E 18 15 12 1.092 108.3 57.1 0.0000 20 H62 H1 E 18 15 12 1.093 108.8 -54.9 0.0000 21 O6 OS E 18 15 12 1.413 112.7 178.9 -0.4510 22 O3 OS M 10 6 4 1.421 109.9 65.8 -0.4880 LOOP O5 C1 DONE 2,3,4,6-[ALPHA-D-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2346ea.dat PEA INT 0 CORRECT OMIT DU BEG -0.5820 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4800 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.1790 7 H2 H1 E 6 4 3 1.105 108.8 52.4 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.3280 9 H3 H1 E 8 6 4 1.101 109.0 -173.3 0.0000 10 O3 OS E 8 6 4 1.421 109.9 65.8 -0.4880 11 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.2610 12 H4 H1 E 11 8 6 1.100 109.6 -68.1 0.0000 13 O4 OS E 11 8 6 1.430 109.6 171.4 -0.5000 14 C5 CG 3 11 8 6 1.528 110.1 52.8 0.3740 15 H5 H1 E 14 11 8 1.105 108.8 65.6 0.0000 16 O5 OS E 14 11 8 1.435 110.8 -54.4 -0.5870 17 C6 CG 3 14 11 8 1.517 113.3 -174.2 0.2590 18 H61 H1 E 17 14 11 1.092 108.3 57.1 0.0000 19 H62 H1 E 17 14 11 1.093 108.8 -54.9 0.0000 20 O6 OS E 17 14 11 1.413 112.7 178.9 -0.4510 21 O2 OS M 6 4 3 1.415 106.3 171.5 -0.4370 LOOP O5 C1 DONE [BETA-D-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 0eB.dat 0EB INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4880 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5320 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.2570 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.2780 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6770 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4080 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.3200 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0000 16 O4 OH S 14 7 6 1.430 107.9 -174.0 -0.7240 17 H4O HO E 16 14 7 0.958 109.2 -139.6 0.4200 18 C3 CG M 14 7 6 1.519 110.1 -54.4 0.3150 19 H3 H1 E 18 14 7 1.101 108.4 173.5 0.0000 20 O3 OH S 18 14 7 1.421 108.7 -66.7 -0.6810 21 H3O HO E 20 18 14 0.976 108.5 51.3 0.4030 22 C2 CG M 18 14 7 1.529 110.6 52.8 0.1840 23 H2 H1 E 22 18 14 1.105 104.4 -174.5 0.0000 24 O2 OH S 22 18 14 1.415 109.5 63.4 -0.6970 25 H2O HO E 24 22 18 0.957 110.0 -149.4 0.4320 LOOP C2 C1 DONE 1-[BETA-D-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1eB.dat 1EB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.400 113.3 180.0 0.4880 6 H1 H2 E 5 4 3 1.102 111.6 56.2 0.0000 7 O5 OS 3 5 4 3 1.412 112.9 -68.7 -0.5320 8 C5 CG 3 7 5 4 1.435 114.3 -179.7 0.2570 9 H5 H1 E 8 7 5 1.105 109.1 -60.7 0.0000 10 C6 CG 3 8 7 5 1.517 106.6 -177.2 0.2780 11 H61 H1 E 10 8 7 1.092 108.3 -178.0 0.0000 12 H62 H1 E 10 8 7 1.093 108.8 -59.0 0.0000 13 O6 OH S 10 8 7 1.413 112.7 65.2 -0.6770 14 H6O HO E 13 10 8 0.955 108.1 -58.1 0.4080 15 C4 CG 3 8 7 5 1.528 110.8 59.1 0.3200 16 H4 H1 E 15 8 7 1.100 109.8 66.4 0.0000 17 O4 OH S 15 8 7 1.430 107.9 -174.0 -0.7240 18 H4O HO E 17 15 8 0.958 109.2 -139.6 0.4200 19 C3 CG 3 15 8 7 1.519 110.1 -54.4 0.3150 20 H3 H1 E 19 15 8 1.101 108.4 173.5 0.0000 21 O3 OH S 19 15 8 1.421 108.7 -66.7 -0.6810 22 H3O HO E 21 19 15 0.976 108.5 51.3 0.4030 23 C2 CG 3 19 15 8 1.529 110.6 52.8 0.1840 24 H2 H1 E 23 19 15 1.105 104.4 -174.5 0.0000 25 O2 OH S 23 19 15 1.415 109.5 63.4 -0.6970 26 H2O HO E 25 23 19 0.957 110.0 -149.4 0.4320 LOOP C2 C1 DONE 6-[BETA-D-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 6eB.dat 6EB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4880 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5320 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.2570 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.2780 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 C4 CG 3 7 6 4 1.528 110.8 59.1 0.3200 13 H4 H1 E 12 7 6 1.100 109.8 66.4 0.0000 14 O4 OH S 12 7 6 1.430 107.9 -174.0 -0.7240 15 H4O HO E 14 12 7 0.958 109.2 -139.6 0.4200 16 C3 CG 3 12 7 6 1.519 110.1 -54.4 0.3150 17 H3 H1 E 16 12 7 1.101 108.4 173.5 0.0000 18 O3 OH S 16 12 7 1.421 108.7 -66.7 -0.6810 19 H3O HO E 18 16 12 0.976 108.5 51.3 0.4030 20 C2 CG B 16 12 7 1.529 110.6 52.8 0.1840 21 H2 H1 E 20 16 12 1.105 104.4 -174.5 0.0000 22 O2 OH S 20 16 12 1.415 109.5 63.4 -0.6970 23 H2O HO E 22 20 16 0.957 110.0 -149.4 0.4320 24 O6 OS M 9 7 6 1.413 112.7 65.2 -0.4630 LOOP C2 C1 DONE 4-[BETA-D-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 4eB.dat 4EB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4880 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5320 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.2570 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.2780 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6770 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4080 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.3200 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0000 16 C3 CG 3 14 7 6 1.519 110.1 -54.4 0.3150 17 H3 H1 E 16 14 7 1.101 108.4 173.5 0.0000 18 O3 OH S 16 14 7 1.421 108.7 -66.7 -0.6810 19 H3O HO E 18 16 14 0.976 108.5 51.3 0.4030 20 C2 CG B 16 14 7 1.529 110.6 52.8 0.1840 21 H2 H1 E 20 16 14 1.105 104.4 -174.5 0.0000 22 O2 OH S 20 16 14 1.415 109.5 63.4 -0.6970 23 H2O HO E 22 20 16 0.957 110.0 -149.4 0.4320 24 O4 OS M 14 7 6 1.430 107.9 -174.0 -0.4980 LOOP C2 C1 DONE 3-[BETA-D-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 3eB.dat 3EB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4880 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5320 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.2570 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.2780 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6770 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4080 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.3200 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0000 16 O4 OH S 14 7 6 1.430 107.9 -174.0 -0.7240 17 H4O HO E 16 14 7 0.958 109.2 -139.6 0.4200 18 C3 CG M 14 7 6 1.519 110.1 -54.4 0.3150 19 H3 H1 E 18 14 7 1.101 108.4 173.5 0.0000 20 C2 CG B 18 14 7 1.529 110.6 52.8 0.1840 21 H2 H1 E 20 18 14 1.105 104.4 -174.5 0.0000 22 O2 OH S 20 18 14 1.415 109.5 63.4 -0.6970 23 H2O HO E 22 20 18 0.957 110.0 -149.4 0.4320 24 O3 OS M 18 14 7 1.421 108.7 -66.7 -0.4720 LOOP C2 C1 DONE 2-[BETA-D-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2eB.dat 2EB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4880 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5320 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.2570 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.2780 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6770 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4080 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.3200 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0000 16 O4 OH S 14 7 6 1.430 107.9 -174.0 -0.7240 17 H4O HO E 16 14 7 0.958 109.2 -139.6 0.4200 18 C3 CG M 14 7 6 1.519 110.1 -54.4 0.3150 19 H3 H1 E 18 14 7 1.101 108.4 173.5 0.0000 20 O3 OH S 18 14 7 1.421 108.7 -66.7 -0.6810 21 H3O HO E 20 18 14 0.976 108.5 51.3 0.4030 22 C2 CG M 18 14 7 1.529 110.6 52.8 0.1840 23 H2 H1 E 22 18 14 1.105 104.4 -174.5 0.0000 24 O2 OS M 22 18 14 1.415 109.5 63.4 -0.4590 LOOP C2 C1 DONE 4,6-[BETA-D-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 46eB.dat UEB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4880 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5320 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.2570 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.2780 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 C4 CG 3 7 6 4 1.528 110.8 59.1 0.3200 13 H4 H1 E 12 7 6 1.100 109.8 66.4 0.0000 14 O4 OS E 12 7 6 1.430 107.9 -174.0 -0.4980 15 C3 CG 3 12 7 6 1.519 110.1 -54.4 0.3150 16 H3 H1 E 15 12 7 1.101 108.4 173.5 0.0000 17 O3 OH S 15 12 7 1.421 108.7 -66.7 -0.6810 18 H3O HO E 17 15 12 0.976 108.5 51.3 0.4030 19 C2 CG B 15 12 7 1.529 110.6 52.8 0.1840 20 H2 H1 E 19 15 12 1.105 104.4 -174.5 0.0000 21 O2 OH S 19 15 12 1.415 109.5 63.4 -0.6970 22 H2O HO E 21 19 15 0.957 110.0 -149.4 0.4320 23 O6 OS M 9 7 6 1.413 112.7 65.2 -0.4630 LOOP C2 C1 DONE 3,6-[BETA-D-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 36eB.dat VEB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4880 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5320 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.2570 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.2780 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 C4 CG 3 7 6 4 1.528 110.8 59.1 0.3200 13 H4 H1 E 12 7 6 1.100 109.8 66.4 0.0000 14 O4 OH S 12 7 6 1.430 107.9 -174.0 -0.7240 15 H4O HO E 14 12 7 0.958 109.2 -139.6 0.4200 16 C3 CG 3 12 7 6 1.519 110.1 -54.4 0.3150 17 H3 H1 E 16 12 7 1.101 108.4 173.5 0.0000 18 O3 OS E 16 12 7 1.421 108.7 -66.7 -0.4720 19 C2 CG B 16 12 7 1.529 110.6 52.8 0.1840 20 H2 H1 E 19 16 12 1.105 104.4 -174.5 0.0000 21 O2 OH S 19 16 12 1.415 109.5 63.4 -0.6970 22 H2O HO E 21 19 16 0.957 110.0 -149.4 0.4320 23 O6 OS M 9 7 6 1.413 112.7 65.2 -0.4630 LOOP C2 C1 DONE 2,6-[BETA-D-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 26eB.dat XEB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4880 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5320 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.2570 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.2780 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 C4 CG 3 7 6 4 1.528 110.8 59.1 0.3200 13 H4 H1 E 12 7 6 1.100 109.8 66.4 0.0000 14 O4 OH S 12 7 6 1.430 107.9 -174.0 -0.7240 15 H4O HO E 14 12 7 0.958 109.2 -139.6 0.4200 16 C3 CG 3 12 7 6 1.519 110.1 -54.4 0.3150 17 H3 H1 E 16 12 7 1.101 108.4 173.5 0.0000 18 O3 OH S 16 12 7 1.421 108.7 -66.7 -0.6810 19 H3O HO E 18 16 12 0.976 108.5 51.3 0.4030 20 C2 CG B 16 12 7 1.529 110.6 52.8 0.1840 21 H2 H1 E 20 16 12 1.105 104.4 -174.5 0.0000 22 O2 OS E 20 16 12 1.415 109.5 63.4 -0.4590 23 O6 OS M 9 7 6 1.413 112.7 65.2 -0.4630 LOOP C2 C1 DONE 3,4-[BETA-D-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 34eB.dat WEB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4880 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5320 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.2570 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.2780 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6770 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4080 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.3200 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0000 16 C3 CG 3 14 7 6 1.519 110.1 -54.4 0.3150 17 H3 H1 E 16 14 7 1.101 108.4 173.5 0.0000 18 O3 OS E 16 14 7 1.421 108.7 -66.7 -0.4720 19 C2 CG B 16 14 7 1.529 110.6 52.8 0.1840 20 H2 H1 E 19 16 14 1.105 104.4 -174.5 0.0000 21 O2 OH S 19 16 14 1.415 109.5 63.4 -0.6970 22 H2O HO E 21 19 16 0.957 110.0 -149.4 0.4320 23 O4 OS M 14 7 6 1.430 107.9 -174.0 -0.4980 LOOP C2 C1 DONE 2,4-[BETA-D-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 24eB.dat YEB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4880 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5320 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.2570 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.2780 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6770 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4080 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.3200 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0000 16 C3 CG 3 14 7 6 1.519 110.1 -54.4 0.3150 17 H3 H1 E 16 14 7 1.101 108.4 173.5 0.0000 18 O3 OH S 16 14 7 1.421 108.7 -66.7 -0.6810 19 H3O HO E 18 16 14 0.976 108.5 51.3 0.4030 20 C2 CG B 16 14 7 1.529 110.6 52.8 0.1840 21 H2 H1 E 20 16 14 1.105 104.4 -174.5 0.0000 22 O2 OS E 20 16 14 1.415 109.5 63.4 -0.4590 23 O4 OS M 14 7 6 1.430 107.9 -174.0 -0.4980 LOOP C2 C1 DONE 2,3-[BETA-D-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 23eB.dat ZEB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4880 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5320 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.2570 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.2780 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6770 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4080 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.3200 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0000 16 O4 OH S 14 7 6 1.430 107.9 -174.0 -0.7240 17 H4O HO E 16 14 7 0.958 109.2 -139.6 0.4200 18 C3 CG M 14 7 6 1.519 110.1 -54.4 0.3150 19 H3 H1 E 18 14 7 1.101 108.4 173.5 0.0000 20 C2 CG B 18 14 7 1.529 110.6 52.8 0.1840 21 H2 H1 E 20 18 14 1.105 104.4 -174.5 0.0000 22 O2 OS E 20 18 14 1.415 109.5 63.4 -0.4590 23 O3 OS M 18 14 7 1.421 108.7 -66.7 -0.4720 LOOP C2 C1 DONE 3,4,6-[BETA-D-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 346eB.dat QEB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4880 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5320 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.2570 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.2780 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 C4 CG 3 7 6 4 1.528 110.8 59.1 0.3200 13 H4 H1 E 12 7 6 1.100 109.8 66.4 0.0000 14 O4 OS E 12 7 6 1.430 107.9 -174.0 -0.4980 15 C3 CG 3 12 7 6 1.519 110.1 -54.4 0.3150 16 H3 H1 E 15 12 7 1.101 108.4 173.5 0.0000 17 O3 OS E 15 12 7 1.421 108.7 -66.7 -0.4720 18 C2 CG B 15 12 7 1.529 110.6 52.8 0.1840 19 H2 H1 E 18 15 12 1.105 104.4 -174.5 0.0000 20 O2 OH S 18 15 12 1.415 109.5 63.4 -0.6970 21 H2O HO E 20 18 15 0.957 110.0 -149.4 0.4320 22 O6 OS M 9 7 6 1.413 112.7 65.2 -0.4630 LOOP C2 C1 DONE 2,4,6-[BETA-D-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 246eB.dat REB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4880 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5320 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.2570 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.2780 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 C4 CG 3 7 6 4 1.528 110.8 59.1 0.3200 13 H4 H1 E 12 7 6 1.100 109.8 66.4 0.0000 14 O4 OS E 12 7 6 1.430 107.9 -174.0 -0.4980 15 C3 CG 3 12 7 6 1.519 110.1 -54.4 0.3150 16 H3 H1 E 15 12 7 1.101 108.4 173.5 0.0000 17 O3 OH S 15 12 7 1.421 108.7 -66.7 -0.6810 18 H3O HO E 17 15 12 0.976 108.5 51.3 0.4030 19 C2 CG B 15 12 7 1.529 110.6 52.8 0.1840 20 H2 H1 E 19 15 12 1.105 104.4 -174.5 0.0000 21 O2 OS E 19 15 12 1.415 109.5 63.4 -0.4590 22 O6 OS M 9 7 6 1.413 112.7 65.2 -0.4630 LOOP C2 C1 DONE 2,3,6-[BETA-D-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 36eB.dat VEB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4880 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5320 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.2570 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.2780 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 C4 CG 3 7 6 4 1.528 110.8 59.1 0.3200 13 H4 H1 E 12 7 6 1.100 109.8 66.4 0.0000 14 O4 OH S 12 7 6 1.430 107.9 -174.0 -0.7240 15 H4O HO E 14 12 7 0.958 109.2 -139.6 0.4200 16 C3 CG 3 12 7 6 1.519 110.1 -54.4 0.3150 17 H3 H1 E 16 12 7 1.101 108.4 173.5 0.0000 18 O3 OS E 16 12 7 1.421 108.7 -66.7 -0.4720 19 C2 CG B 16 12 7 1.529 110.6 52.8 0.1840 20 H2 H1 E 19 16 12 1.105 104.4 -174.5 0.0000 21 O2 OS E 19 16 12 1.415 109.5 63.4 -0.4590 22 O6 OS M 9 7 6 1.413 112.7 65.2 -0.4630 LOOP C2 C1 DONE 2,3,4-[BETA-D-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 234eB.dat TEB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4880 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5320 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.2570 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.2780 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6770 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4080 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.3200 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0000 16 C3 CG 3 14 7 6 1.519 110.1 -54.4 0.3150 17 H3 H1 E 16 14 7 1.101 108.4 173.5 0.0000 18 O3 OS E 16 14 7 1.421 108.7 -66.7 -0.4720 19 C2 CG B 16 14 7 1.529 110.6 52.8 0.1840 20 H2 H1 E 19 16 14 1.105 104.4 -174.5 0.0000 21 O2 OS E 19 16 14 1.415 109.5 63.4 -0.4590 22 O4 OS M 14 7 6 1.430 107.9 -174.0 -0.4980 LOOP C2 C1 DONE 2,3,4,6-[BETA-D-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2346eB.dat PEB INT 0 CORRECT OMIT DU BEG -0.5820 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4880 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5320 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.2570 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.2780 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 C4 CG 3 7 6 4 1.528 110.8 59.1 0.3200 13 H4 H1 E 12 7 6 1.100 109.8 66.4 0.0000 14 O4 OS E 12 7 6 1.430 107.9 -174.0 -0.4980 15 C3 CG 3 12 7 6 1.519 110.1 -54.4 0.3150 16 H3 H1 E 15 12 7 1.101 108.4 173.5 0.0000 17 O3 OS E 15 12 7 1.421 108.7 -66.7 -0.4720 18 C2 CG B 15 12 7 1.529 110.6 52.8 0.1840 19 H2 H1 E 18 15 12 1.105 104.4 -174.5 0.0000 20 O2 OS E 18 15 12 1.415 109.5 63.4 -0.4590 21 O6 OS M 9 7 6 1.413 112.7 65.2 -0.4630 LOOP C2 C1 DONE [ALPHA-L-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 0ea.dat 0eA INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4800 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.5870 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.3740 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2590 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 O6 OH S 9 7 6 1.413 112.7 -56.7 -0.6630 13 H6O HO E 12 9 7 0.955 108.1 -96.0 0.4060 14 C4 CG M 7 6 4 1.519 110.8 -59.0 0.2610 15 H4 H1 E 14 7 6 1.100 107.7 -66.6 0.0000 16 O4 OH S 14 7 6 1.430 110.0 173.8 -0.7210 17 H4O HO E 16 14 7 0.958 109.2 6.1 0.4150 18 C3 CG M 14 7 6 1.529 110.3 54.4 0.3280 19 H3 H1 E 18 14 7 1.101 109.2 -173.5 0.0000 20 O3 OH S 18 14 7 1.421 106.9 67.3 -0.7140 21 H3O HO E 20 18 14 0.976 108.5 -168.6 0.4200 22 C2 CG B 18 14 7 1.524 111.6 -53.4 0.1790 23 H2 H1 E 22 18 14 1.105 110.2 172.2 0.0000 24 O2 OH S 22 18 14 1.415 110.8 -65.2 -0.6900 25 H2O HO E 24 22 18 0.957 110.0 -44.9 0.4470 LOOP C2 C1 DONE 1-[ALPHA-L-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1ea.dat 1eA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.400 113.3 -60.0 0.4800 6 H1 H2 E 5 4 3 1.102 110.7 56.2 0.0000 7 O5 OS 3 5 4 3 1.435 107.9 -66.3 -0.5870 8 C5 CG 3 7 5 4 1.434 114.3 -59.5 0.3740 9 H5 H1 E 8 7 5 1.105 109.1 60.8 0.0000 10 C6 CG 3 8 7 5 1.517 106.7 177.2 0.2590 11 H61 H1 E 10 8 7 1.092 108.3 65.1 0.0000 12 H62 H1 E 10 8 7 1.093 108.8 177.1 0.0000 13 O6 OH S 10 8 7 1.413 112.7 -56.7 -0.6630 14 H6O HO E 13 10 8 0.955 108.1 -96.0 0.4060 15 C4 CG 3 8 7 5 1.519 110.8 -59.0 0.2610 16 H4 H1 E 15 8 7 1.100 107.7 -66.6 0.0000 17 O4 OH S 15 8 7 1.430 110.0 173.8 -0.7210 18 H4O HO E 17 15 8 0.958 109.2 6.1 0.4150 19 C3 CG 3 15 8 7 1.529 110.3 54.4 0.3280 20 H3 H1 E 19 15 8 1.101 109.2 -173.5 0.0000 21 O3 OH S 19 15 8 1.421 106.9 67.3 -0.7140 22 H3O HO E 21 19 15 0.976 108.5 -168.6 0.4200 23 C2 CG B 19 15 8 1.524 111.6 -53.4 0.1790 24 H2 H1 E 23 19 15 1.105 110.2 172.2 0.0000 25 O2 OH S 23 19 15 1.415 110.8 -65.2 -0.6900 26 H2O HO E 25 23 19 0.957 110.0 -44.9 0.4470 LOOP C2 C1 DONE 6-[ALPHA-L-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 6ea.dat 6eA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4800 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.5870 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.3740 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2590 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 C4 CG 3 7 6 4 1.519 110.8 -59.0 0.2610 13 H4 H1 E 12 7 6 1.100 107.7 -66.6 0.0000 14 O4 OH S 12 7 6 1.430 110.0 173.8 -0.7210 15 H4O HO E 14 12 7 0.958 109.2 6.1 0.4150 16 C3 CG 3 12 7 6 1.529 110.3 54.4 0.3280 17 H3 H1 E 16 12 7 1.101 109.2 -173.5 0.0000 18 O3 OH S 16 12 7 1.421 106.9 67.3 -0.7140 19 H3O HO E 18 16 12 0.976 108.5 -168.6 0.4200 20 C2 CG B 16 12 7 1.524 111.6 -53.4 0.1790 21 H2 H1 E 20 16 12 1.105 110.2 172.2 0.0000 22 O2 OH S 20 16 12 1.415 110.8 -65.2 -0.6900 23 H2O HO E 22 20 16 0.957 110.0 -44.9 0.4470 24 O6 OS M 9 7 6 1.413 112.7 -56.7 -0.4510 LOOP C2 C1 DONE 4-[ALPHA-L-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 4ea.dat 4eA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4800 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.5870 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.3740 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2590 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 O6 OH S 9 7 6 1.413 112.7 -56.7 -0.6630 13 H6O HO E 12 9 7 0.955 108.1 -96.0 0.4060 14 C4 CG M 7 6 4 1.519 110.8 -59.0 0.2610 15 H4 H1 E 14 7 6 1.100 107.7 -66.6 0.0000 16 C3 CG 3 14 7 6 1.529 110.3 54.4 0.3280 17 H3 H1 E 16 14 7 1.101 109.2 -173.5 0.0000 18 O3 OH S 16 14 7 1.421 106.9 67.3 -0.7140 19 H3O HO E 18 16 14 0.976 108.5 -168.6 0.4200 20 C2 CG B 16 14 7 1.524 111.6 -53.4 0.1790 21 H2 H1 E 20 16 14 1.105 110.2 172.2 0.0000 22 O2 OH S 20 16 14 1.415 110.8 -65.2 -0.6900 23 H2O HO E 22 20 16 0.957 110.0 -44.9 0.4470 24 O4 OS M 14 7 6 1.430 110.0 173.8 -0.5000 LOOP C2 C1 DONE 3-[ALPHA-L-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 3ea.dat 3eA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4800 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.5870 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.3740 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2590 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 O6 OH S 9 7 6 1.413 112.7 -56.7 -0.6630 13 H6O HO E 12 9 7 0.955 108.1 -96.0 0.4060 14 C4 CG M 7 6 4 1.519 110.8 -59.0 0.2610 15 H4 H1 E 14 7 6 1.100 107.7 -66.6 0.0000 16 O4 OH S 14 7 6 1.430 110.0 173.8 -0.7210 17 H4O HO E 16 14 7 0.958 109.2 6.1 0.4150 18 C3 CG M 14 7 6 1.529 110.3 54.4 0.3280 19 H3 H1 E 18 14 7 1.101 109.2 -173.5 0.0000 20 C2 CG B 18 14 7 1.524 111.6 -53.4 0.1790 21 H2 H1 E 20 18 14 1.105 110.2 172.2 0.0000 22 O2 OH S 20 18 14 1.415 110.8 -65.2 -0.6900 23 H2O HO E 22 20 18 0.957 110.0 -44.9 0.4470 24 O3 OS M 18 14 7 1.421 106.9 67.3 -0.4880 LOOP C2 C1 DONE 2-[ALPHA-L-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2ea.dat 2eA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4800 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.5870 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.3740 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2590 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 O6 OH S 9 7 6 1.413 112.7 -56.7 -0.6630 13 H6O HO E 12 9 7 0.955 108.1 -96.0 0.4060 14 C4 CG M 7 6 4 1.519 110.8 -59.0 0.2610 15 H4 H1 E 14 7 6 1.100 107.7 -66.6 0.0000 16 O4 OH S 14 7 6 1.430 110.0 173.8 -0.7210 17 H4O HO E 16 14 7 0.958 109.2 6.1 0.4150 18 C3 CG M 14 7 6 1.529 110.3 54.4 0.3280 19 H3 H1 E 18 14 7 1.101 109.2 -173.5 0.0000 20 O3 OH S 18 14 7 1.421 106.9 67.3 -0.7140 21 H3O HO E 20 18 14 0.976 108.5 -168.6 0.4200 22 C2 CG B 18 14 7 1.524 111.6 -53.4 0.1790 23 H2 H1 E 22 18 14 1.105 110.2 172.2 0.0000 24 O2 OS M 22 18 14 1.415 110.8 -65.2 -0.4370 LOOP C2 C1 DONE 4,6-[ALPHA-L-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 46ea.dat UeA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4800 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.5870 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.3740 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2590 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 C4 CG 3 7 6 4 1.519 110.8 -59.0 0.2610 13 H4 H1 E 12 7 6 1.100 107.7 -66.6 0.0000 14 O4 OS E 12 7 6 1.430 110.0 173.8 -0.5000 15 C3 CG 3 12 7 6 1.529 110.3 54.4 0.3280 16 H3 H1 E 15 12 7 1.101 109.2 -173.5 0.0000 17 O3 OH S 15 12 7 1.421 106.9 67.3 -0.7140 18 H3O HO E 17 15 12 0.976 108.5 -168.6 0.4200 19 C2 CG B 15 12 7 1.524 111.6 -53.4 0.1790 20 H2 H1 E 19 15 12 1.105 110.2 172.2 0.0000 21 O2 OH S 19 15 12 1.415 110.8 -65.2 -0.6900 22 H2O HO E 21 19 15 0.957 110.0 -44.9 0.4470 23 O6 OS M 9 7 6 1.413 112.7 -56.7 -0.4510 LOOP C2 C1 DONE 3,6-[ALPHA-L-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 36ea.dat VeA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4800 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.5870 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.3740 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2590 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 C4 CG 3 7 6 4 1.519 110.8 -59.0 0.2610 13 H4 H1 E 12 7 6 1.100 107.7 -66.6 0.0000 14 O4 OH S 12 7 6 1.430 110.0 173.8 -0.7210 15 H4O HO E 14 12 7 0.958 109.2 6.1 0.4150 16 C3 CG 3 12 7 6 1.529 110.3 54.4 0.3280 17 H3 H1 E 16 12 7 1.101 109.2 -173.5 0.0000 18 O3 OS E 16 12 7 1.421 106.9 67.3 -0.4880 19 C2 CG B 16 12 7 1.524 111.6 -53.4 0.1790 20 H2 H1 E 19 16 12 1.105 110.2 172.2 0.0000 21 O2 OH S 19 16 12 1.415 110.8 -65.2 -0.6900 22 H2O HO E 21 19 16 0.957 110.0 -44.9 0.4470 23 O6 OS M 9 7 6 1.413 112.7 -56.7 -0.4510 LOOP C2 C1 DONE 2,6-[ALPHA-L-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 26ea.dat XeA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4800 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.5870 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.3740 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2590 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 C4 CG 3 7 6 4 1.519 110.8 -59.0 0.2610 13 H4 H1 E 12 7 6 1.100 107.7 -66.6 0.0000 14 O4 OH S 12 7 6 1.430 110.0 173.8 -0.7210 15 H4O HO E 14 12 7 0.958 109.2 6.1 0.4150 16 C3 CG 3 12 7 6 1.529 110.3 54.4 0.3280 17 H3 H1 E 16 12 7 1.101 109.2 -173.5 0.0000 18 O3 OH S 16 12 7 1.421 106.9 67.3 -0.7140 19 H3O HO E 18 16 12 0.976 108.5 -168.6 0.4200 20 C2 CG B 16 12 7 1.524 111.6 -53.4 0.1790 21 H2 H1 E 20 16 12 1.105 110.2 172.2 0.0000 22 O2 OS E 20 16 12 1.415 110.8 -65.2 -0.4370 23 O6 OS M 9 7 6 1.413 112.7 -56.7 -0.4510 LOOP C2 C1 DONE 3,4-[ALPHA-L-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 34ea.dat WeA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4800 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.5870 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.3740 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2590 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 O6 OH S 9 7 6 1.413 112.7 -56.7 -0.6630 13 H6O HO E 12 9 7 0.955 108.1 -96.0 0.4060 14 C4 CG M 7 6 4 1.519 110.8 -59.0 0.2610 15 H4 H1 E 14 7 6 1.100 107.7 -66.6 0.0000 16 C3 CG 3 14 7 6 1.529 110.3 54.4 0.3280 17 H3 H1 E 16 14 7 1.101 109.2 -173.5 0.0000 18 O3 OS E 16 14 7 1.421 106.9 67.3 -0.4880 19 C2 CG B 16 14 7 1.524 111.6 -53.4 0.1790 20 H2 H1 E 19 16 14 1.105 110.2 172.2 0.0000 21 O2 OH S 19 16 14 1.415 110.8 -65.2 -0.6900 22 H2O HO E 21 19 16 0.957 110.0 -44.9 0.4470 23 O4 OS M 14 7 6 1.430 110.0 173.8 -0.5000 LOOP C2 C1 DONE 2,4-[ALPHA-L-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 24ea.dat YeA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4800 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.5870 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.3740 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2590 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 O6 OH S 9 7 6 1.413 112.7 -56.7 -0.6630 13 H6O HO E 12 9 7 0.955 108.1 -96.0 0.4060 14 C4 CG M 7 6 4 1.519 110.8 -59.0 0.2610 15 H4 H1 E 14 7 6 1.100 107.7 -66.6 0.0000 16 C3 CG 3 14 7 6 1.529 110.3 54.4 0.3280 17 H3 H1 E 16 14 7 1.101 109.2 -173.5 0.0000 18 O3 OH S 16 14 7 1.421 106.9 67.3 -0.7140 19 H3O HO E 18 16 14 0.976 108.5 -168.6 0.4200 20 C2 CG B 16 14 7 1.524 111.6 -53.4 0.1790 21 H2 H1 E 20 16 14 1.105 110.2 172.2 0.0000 22 O2 OS E 20 16 14 1.415 110.8 -65.2 -0.4370 23 O4 OS M 14 7 6 1.430 110.0 173.8 -0.5000 LOOP C2 C1 DONE 2,3-[ALPHA-L-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 23ea.dat ZeA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4800 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.5870 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.3740 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2590 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 O6 OH S 9 7 6 1.413 112.7 -56.7 -0.6630 13 H6O HO E 12 9 7 0.955 108.1 -96.0 0.4060 14 C4 CG M 7 6 4 1.519 110.8 -59.0 0.2610 15 H4 H1 E 14 7 6 1.100 107.7 -66.6 0.0000 16 O4 OH S 14 7 6 1.430 110.0 173.8 -0.7210 17 H4O HO E 16 14 7 0.958 109.2 6.1 0.4150 18 C3 CG M 14 7 6 1.529 110.3 54.4 0.3280 19 H3 H1 E 18 14 7 1.101 109.2 -173.5 0.0000 20 C2 CG B 18 14 7 1.524 111.6 -53.4 0.1790 21 H2 H1 E 20 18 14 1.105 110.2 172.2 0.0000 22 O2 OS E 20 18 14 1.415 110.8 -65.2 -0.4370 23 O3 OS M 18 14 7 1.421 106.9 67.3 -0.4880 LOOP C2 C1 DONE 3,4,6-[ALPHA-L-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 346ea.dat QeA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4800 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.5870 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.3740 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2590 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 C4 CG 3 7 6 4 1.519 110.8 -59.0 0.2610 13 H4 H1 E 12 7 6 1.100 107.7 -66.6 0.0000 14 O4 OS E 12 7 6 1.430 110.0 173.8 -0.5000 15 C3 CG 3 12 7 6 1.529 110.3 54.4 0.3280 16 H3 H1 E 15 12 7 1.101 109.2 -173.5 0.0000 17 O3 OS E 15 12 7 1.421 106.9 67.3 -0.4880 18 C2 CG B 15 12 7 1.524 111.6 -53.4 0.1790 19 H2 H1 E 18 15 12 1.105 110.2 172.2 0.0000 20 O2 OH S 18 15 12 1.415 110.8 -65.2 -0.6900 21 H2O HO E 20 18 15 0.957 110.0 -44.9 0.4470 22 O6 OS M 9 7 6 1.413 112.7 -56.7 -0.4510 LOOP C2 C1 DONE 2,4,6-[ALPHA-L-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 246ea.dat ReA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4800 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.5870 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.3740 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2590 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 C4 CG 3 7 6 4 1.519 110.8 -59.0 0.2610 13 H4 H1 E 12 7 6 1.100 107.7 -66.6 0.0000 14 O4 OS E 12 7 6 1.430 110.0 173.8 -0.5000 15 C3 CG 3 12 7 6 1.529 110.3 54.4 0.3280 16 H3 H1 E 15 12 7 1.101 109.2 -173.5 0.0000 17 O3 OH S 15 12 7 1.421 106.9 67.3 -0.7140 18 H3O HO E 17 15 12 0.976 108.5 -168.6 0.4200 19 C2 CG B 15 12 7 1.524 111.6 -53.4 0.1790 20 H2 H1 E 19 15 12 1.105 110.2 172.2 0.0000 21 O2 OS E 19 15 12 1.415 110.8 -65.2 -0.4370 22 O6 OS M 9 7 6 1.413 112.7 -56.7 -0.4510 LOOP C2 C1 DONE 2,3,6-[ALPHA-L-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 36ea.dat VeA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4800 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.5870 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.3740 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2590 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 C4 CG 3 7 6 4 1.519 110.8 -59.0 0.2610 13 H4 H1 E 12 7 6 1.100 107.7 -66.6 0.0000 14 O4 OH S 12 7 6 1.430 110.0 173.8 -0.7210 15 H4O HO E 14 12 7 0.958 109.2 6.1 0.4150 16 C3 CG 3 12 7 6 1.529 110.3 54.4 0.3280 17 H3 H1 E 16 12 7 1.101 109.2 -173.5 0.0000 18 O3 OS E 16 12 7 1.421 106.9 67.3 -0.4880 19 C2 CG B 16 12 7 1.524 111.6 -53.4 0.1790 20 H2 H1 E 19 16 12 1.105 110.2 172.2 0.0000 21 O2 OS E 19 16 12 1.415 110.8 -65.2 -0.4370 22 O6 OS M 9 7 6 1.413 112.7 -56.7 -0.4510 LOOP C2 C1 DONE 2,3,4-[ALPHA-L-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 234ea.dat TeA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4800 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.5870 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.3740 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2590 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 O6 OH S 9 7 6 1.413 112.7 -56.7 -0.6630 13 H6O HO E 12 9 7 0.955 108.1 -96.0 0.4060 14 C4 CG M 7 6 4 1.519 110.8 -59.0 0.2610 15 H4 H1 E 14 7 6 1.100 107.7 -66.6 0.0000 16 C3 CG 3 14 7 6 1.529 110.3 54.4 0.3280 17 H3 H1 E 16 14 7 1.101 109.2 -173.5 0.0000 18 O3 OS E 16 14 7 1.421 106.9 67.3 -0.4880 19 C2 CG B 16 14 7 1.524 111.6 -53.4 0.1790 20 H2 H1 E 19 16 14 1.105 110.2 172.2 0.0000 21 O2 OS E 19 16 14 1.415 110.8 -65.2 -0.4370 22 O4 OS M 14 7 6 1.430 110.0 173.8 -0.5000 LOOP C2 C1 DONE 2,3,4,6-[ALPHA-L-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2346ea.dat PeA INT 0 CORRECT OMIT DU BEG -0.5820 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4800 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.5870 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.3740 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2590 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 C4 CG 3 7 6 4 1.519 110.8 -59.0 0.2610 13 H4 H1 E 12 7 6 1.100 107.7 -66.6 0.0000 14 O4 OS E 12 7 6 1.430 110.0 173.8 -0.5000 15 C3 CG 3 12 7 6 1.529 110.3 54.4 0.3280 16 H3 H1 E 15 12 7 1.101 109.2 -173.5 0.0000 17 O3 OS E 15 12 7 1.421 106.9 67.3 -0.4880 18 C2 CG B 15 12 7 1.524 111.6 -53.4 0.1790 19 H2 H1 E 18 15 12 1.105 110.2 172.2 0.0000 20 O2 OS E 18 15 12 1.415 110.8 -65.2 -0.4370 21 O6 OS M 9 7 6 1.413 112.7 -56.7 -0.4510 LOOP C2 C1 DONE 0-[BETA-L-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 0eB.dat 0eB INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4880 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.1840 7 H2 H1 E 6 4 3 1.105 108.8 66.0 0.0000 8 O2 OH S 6 4 3 1.415 110.0 -59.2 -0.6970 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4320 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.3150 11 H3 H1 E 10 6 4 1.101 109.1 173.3 0.0000 12 O3 OH S 10 6 4 1.421 109.9 -65.8 -0.6810 13 H3O HO E 12 10 6 0.976 108.5 -172.4 0.4030 14 C4 CG M 10 6 4 1.528 110.8 53.3 0.3200 15 H4 H1 E 14 10 6 1.100 108.7 66.4 0.0000 16 O4 OH S 14 10 6 1.430 110.6 -173.1 -0.7240 17 H4O HO E 16 14 10 0.958 109.2 60.0 0.4200 18 C5 CG M 14 10 6 1.435 110.0 -52.7 0.2570 19 H5 H1 E 18 14 10 1.105 109.6 -66.3 0.0000 20 O5 OS E 18 14 10 1.412 112.0 54.9 -0.5320 21 C6 CG 3 18 14 10 1.517 111.3 174.2 0.2780 22 H61 H1 E 21 18 14 1.092 108.9 -63.1 0.0000 23 H62 H1 E 21 18 14 1.093 108.3 55.9 0.0000 24 O6 OH S 21 18 14 1.413 112.7 172.7 -0.6770 25 H6O HO E 24 21 18 0.955 108.1 58.1 0.4080 LOOP O5 C1 DONE 1-[BETA-L-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1eB.dat 1eB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.400 113.3 180.0 0.4880 6 H1 H2 E 5 4 3 1.102 110.0 -60.7 0.0000 7 C2 CG 3 5 4 3 1.529 109.7 180.0 0.1840 8 H2 H1 E 7 5 4 1.105 108.8 66.0 0.0000 9 O2 OH S 7 5 4 1.415 110.0 -59.2 -0.6970 10 H2O HO E 9 7 5 0.957 110.0 -89.3 0.4320 11 C3 CG 3 7 5 4 1.519 110.1 -173.1 0.3150 12 H3 H1 E 11 7 5 1.101 109.1 173.3 0.0000 13 O3 OH S 11 7 5 1.421 109.9 -65.8 -0.6810 14 H3O HO E 13 11 7 0.976 108.5 -172.4 0.4030 15 C4 CG 3 11 7 5 1.528 110.8 53.3 0.3200 16 H4 H1 E 15 11 7 1.100 108.7 66.4 0.0000 17 O4 OH S 15 11 7 1.430 110.6 -173.1 -0.7240 18 H4O HO E 17 15 11 0.958 109.2 60.0 0.4200 19 C5 CG 3 15 11 7 1.435 110.0 -52.7 0.2570 20 H5 H1 E 19 15 11 1.105 109.6 -66.3 0.0000 21 O5 OS E 19 15 11 1.412 112.0 54.9 -0.5320 22 C6 CG 3 19 15 11 1.517 111.3 174.2 0.2780 23 H61 H1 E 22 19 15 1.092 108.9 -63.1 0.0000 24 H62 H1 E 22 19 15 1.093 108.3 55.9 0.0000 25 O6 OH S 22 19 15 1.413 112.7 172.7 -0.6770 26 H6O HO E 25 22 19 0.955 108.1 58.1 0.4080 LOOP O5 C1 DONE 2-[BETA-L-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2eB.dat 2eB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4880 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.1840 7 H2 H1 E 6 4 3 1.105 108.8 66.0 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.3150 9 H3 H1 E 8 6 4 1.101 109.1 173.3 0.0000 10 O3 OH S 8 6 4 1.421 109.9 -65.8 -0.6810 11 H3O HO E 10 8 6 0.976 108.5 -172.4 0.4030 12 C4 CG 3 8 6 4 1.528 110.8 53.3 0.3200 13 H4 H1 E 12 8 6 1.100 108.7 66.4 0.0000 14 O4 OH S 12 8 6 1.430 110.6 -173.1 -0.7240 15 H4O HO E 14 12 8 0.958 109.2 60.0 0.4200 16 C5 CG 3 12 8 6 1.435 110.0 -52.7 0.2570 17 H5 H1 E 16 12 8 1.105 109.6 -66.3 0.0000 18 O5 OS E 16 12 8 1.412 112.0 54.9 -0.5320 19 C6 CG 3 16 12 8 1.517 111.3 174.2 0.2780 20 H61 H1 E 19 16 12 1.092 108.9 -63.1 0.0000 21 H62 H1 E 19 16 12 1.093 108.3 55.9 0.0000 22 O6 OH S 19 16 12 1.413 112.7 172.7 -0.6770 23 H6O HO E 22 19 16 0.955 108.1 58.1 0.4080 24 O2 OS M 6 4 3 1.415 110.0 -59.2 -0.4590 LOOP O5 C1 DONE 3-[BETA-L-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 3eB.dat 3eB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4880 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.1840 7 H2 H1 E 6 4 3 1.105 108.8 66.0 0.0000 8 O2 OH S 6 4 3 1.415 110.0 -59.2 -0.6970 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4320 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.3150 11 H3 H1 E 10 6 4 1.101 109.1 173.3 0.0000 12 C4 CG 3 10 6 4 1.528 110.8 53.3 0.3200 13 H4 H1 E 12 10 6 1.100 108.7 66.4 0.0000 14 O4 OH S 12 10 6 1.430 110.6 -173.1 -0.7240 15 H4O HO E 14 12 10 0.958 109.2 60.0 0.4200 16 C5 CG 3 12 10 6 1.435 110.0 -52.7 0.2570 17 H5 H1 E 16 12 10 1.105 109.6 -66.3 0.0000 18 O5 OS E 16 12 10 1.412 112.0 54.9 -0.5320 19 C6 CG 3 16 12 10 1.517 111.3 174.2 0.2780 20 H61 H1 E 19 16 12 1.092 108.9 -63.1 0.0000 21 H62 H1 E 19 16 12 1.093 108.3 55.9 0.0000 22 O6 OH S 19 16 12 1.413 112.7 172.7 -0.6770 23 H6O HO E 22 19 16 0.955 108.1 58.1 0.4080 24 O3 OS M 10 6 4 1.421 109.9 -65.8 -0.4720 LOOP O5 C1 DONE 4-[BETA-L-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 4eB.dat 4eB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4880 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.1840 7 H2 H1 E 6 4 3 1.105 108.8 66.0 0.0000 8 O2 OH S 6 4 3 1.415 110.0 -59.2 -0.6970 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4320 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.3150 11 H3 H1 E 10 6 4 1.101 109.1 173.3 0.0000 12 O3 OH S 10 6 4 1.421 109.9 -65.8 -0.6810 13 H3O HO E 12 10 6 0.976 108.5 -172.4 0.4030 14 C4 CG M 10 6 4 1.528 110.8 53.3 0.3200 15 H4 H1 E 14 10 6 1.100 108.7 66.4 0.0000 16 C5 CG 3 14 10 6 1.435 110.0 -52.7 0.2570 17 H5 H1 E 16 14 10 1.105 109.6 -66.3 0.0000 18 O5 OS E 16 14 10 1.412 112.0 54.9 -0.5320 19 C6 CG 3 16 14 10 1.517 111.3 174.2 0.2780 20 H61 H1 E 19 16 14 1.092 108.9 -63.1 0.0000 21 H62 H1 E 19 16 14 1.093 108.3 55.9 0.0000 22 O6 OH S 19 16 14 1.413 112.7 172.7 -0.6770 23 H6O HO E 22 19 16 0.955 108.1 58.1 0.4080 24 O4 OS M 14 10 6 1.430 110.6 -173.1 -0.4980 LOOP O5 C1 DONE 6-[BETA-L-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 6eB.dat 6eB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4880 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.1840 7 H2 H1 E 6 4 3 1.105 108.8 66.0 0.0000 8 O2 OH S 6 4 3 1.415 110.0 -59.2 -0.6970 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4320 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.3150 11 H3 H1 E 10 6 4 1.101 109.1 173.3 0.0000 12 O3 OH S 10 6 4 1.421 109.9 -65.8 -0.6810 13 H3O HO E 12 10 6 0.976 108.5 -172.4 0.4030 14 C4 CG M 10 6 4 1.528 110.8 53.3 0.3200 15 H4 H1 E 14 10 6 1.100 108.7 66.4 0.0000 16 O4 OH S 14 10 6 1.430 110.6 -173.1 -0.7240 17 H4O HO E 16 14 10 0.958 109.2 60.0 0.4200 18 C5 CG M 14 10 6 1.435 110.0 -52.7 0.2570 19 H5 H1 E 18 14 10 1.105 109.6 -66.3 0.0000 20 O5 OS E 18 14 10 1.412 112.0 54.9 -0.5320 21 C6 CG 3 18 14 10 1.517 111.3 174.2 0.2780 22 H61 H1 E 21 18 14 1.092 108.9 -63.1 0.0000 23 H62 H1 E 21 18 14 1.093 108.3 55.9 0.0000 24 O6 OS M 21 18 14 1.413 112.7 172.7 -0.4630 LOOP O5 C1 DONE 2,3-[BETA-L-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 23eB.dat ZeB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4880 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.1840 7 H2 H1 E 6 4 3 1.105 108.8 66.0 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.3150 9 H3 H1 E 8 6 4 1.101 109.1 173.3 0.0000 10 O3 OS E 8 6 4 1.421 109.9 -65.8 -0.4720 11 C4 CG 3 8 6 4 1.528 110.8 53.3 0.3200 12 H4 H1 E 11 8 6 1.100 108.7 66.4 0.0000 13 O4 OH S 11 8 6 1.430 110.6 -173.1 -0.7240 14 H4O HO E 13 11 8 0.958 109.2 60.0 0.4200 15 C5 CG 3 11 8 6 1.435 110.0 -52.7 0.2570 16 H5 H1 E 15 11 8 1.105 109.6 -66.3 0.0000 17 O5 OS E 15 11 8 1.412 112.0 54.9 -0.5320 18 C6 CG 3 15 11 8 1.517 111.3 174.2 0.2780 19 H61 H1 E 18 15 11 1.092 108.9 -63.1 0.0000 20 H62 H1 E 18 15 11 1.093 108.3 55.9 0.0000 21 O6 OH S 18 15 11 1.413 112.7 172.7 -0.6770 22 H6O HO E 21 18 15 0.955 108.1 58.1 0.4080 23 O2 OS M 6 4 3 1.415 110.0 -59.2 -0.4590 LOOP O5 C1 DONE 2,4-[BETA-L-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 24eB.dat YeB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4880 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.1840 7 H2 H1 E 6 4 3 1.105 108.8 66.0 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.3150 9 H3 H1 E 8 6 4 1.101 109.1 173.3 0.0000 10 O3 OH S 8 6 4 1.421 109.9 -65.8 -0.6810 11 H3O HO E 10 8 6 0.976 108.5 -172.4 0.4030 12 C4 CG 3 8 6 4 1.528 110.8 53.3 0.3200 13 H4 H1 E 12 8 6 1.100 108.7 66.4 0.0000 14 O4 OS E 12 8 6 1.430 110.6 -173.1 -0.4980 15 C5 CG 3 12 8 6 1.435 110.0 -52.7 0.2570 16 H5 H1 E 15 12 8 1.105 109.6 -66.3 0.0000 17 O5 OS E 15 12 8 1.412 112.0 54.9 -0.5320 18 C6 CG 3 15 12 8 1.517 111.3 174.2 0.2780 19 H61 H1 E 18 15 12 1.092 108.9 -63.1 0.0000 20 H62 H1 E 18 15 12 1.093 108.3 55.9 0.0000 21 O6 OH S 18 15 12 1.413 112.7 172.7 -0.6770 22 H6O HO E 21 18 15 0.955 108.1 58.1 0.4080 23 O2 OS M 6 4 3 1.415 110.0 -59.2 -0.4590 LOOP O5 C1 DONE 2,6-[BETA-L-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 26eB.dat XeB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4880 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.1840 7 H2 H1 E 6 4 3 1.105 108.8 66.0 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.3150 9 H3 H1 E 8 6 4 1.101 109.1 173.3 0.0000 10 O3 OH S 8 6 4 1.421 109.9 -65.8 -0.6810 11 H3O HO E 10 8 6 0.976 108.5 -172.4 0.4030 12 C4 CG 3 8 6 4 1.528 110.8 53.3 0.3200 13 H4 H1 E 12 8 6 1.100 108.7 66.4 0.0000 14 O4 OH S 12 8 6 1.430 110.6 -173.1 -0.7240 15 H4O HO E 14 12 8 0.958 109.2 60.0 0.4200 16 C5 CG 3 12 8 6 1.435 110.0 -52.7 0.2570 17 H5 H1 E 16 12 8 1.105 109.6 -66.3 0.0000 18 O5 OS E 16 12 8 1.412 112.0 54.9 -0.5320 19 C6 CG 3 16 12 8 1.517 111.3 174.2 0.2780 20 H61 H1 E 19 16 12 1.092 108.9 -63.1 0.0000 21 H62 H1 E 19 16 12 1.093 108.3 55.9 0.0000 22 O6 OS E 19 16 12 1.413 112.7 172.7 -0.4630 23 O2 OS M 6 4 3 1.415 110.0 -59.2 -0.4590 LOOP O5 C1 DONE 3,4-[BETA-L-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 34eB.dat WeB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4880 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.1840 7 H2 H1 E 6 4 3 1.105 108.8 66.0 0.0000 8 O2 OH S 6 4 3 1.415 110.0 -59.2 -0.6970 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4320 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.3150 11 H3 H1 E 10 6 4 1.101 109.1 173.3 0.0000 12 C4 CG 3 10 6 4 1.528 110.8 53.3 0.3200 13 H4 H1 E 12 10 6 1.100 108.7 66.4 0.0000 14 O4 OS E 12 10 6 1.430 110.6 -173.1 -0.4980 15 C5 CG 3 12 10 6 1.435 110.0 -52.7 0.2570 16 H5 H1 E 15 12 10 1.105 109.6 -66.3 0.0000 17 O5 OS E 15 12 10 1.412 112.0 54.9 -0.5320 18 C6 CG 3 15 12 10 1.517 111.3 174.2 0.2780 19 H61 H1 E 18 15 12 1.092 108.9 -63.1 0.0000 20 H62 H1 E 18 15 12 1.093 108.3 55.9 0.0000 21 O6 OH S 18 15 12 1.413 112.7 172.7 -0.6770 22 H6O HO E 21 18 15 0.955 108.1 58.1 0.4080 23 O3 OS M 10 6 4 1.421 109.9 -65.8 -0.4720 LOOP O5 C1 DONE 3,6-[BETA-L-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 36eB.dat VeB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4880 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.1840 7 H2 H1 E 6 4 3 1.105 108.8 66.0 0.0000 8 O2 OH S 6 4 3 1.415 110.0 -59.2 -0.6970 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4320 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.3150 11 H3 H1 E 10 6 4 1.101 109.1 173.3 0.0000 12 C4 CG 3 10 6 4 1.528 110.8 53.3 0.3200 13 H4 H1 E 12 10 6 1.100 108.7 66.4 0.0000 14 O4 OH S 12 10 6 1.430 110.6 -173.1 -0.7240 15 H4O HO E 14 12 10 0.958 109.2 60.0 0.4200 16 C5 CG 3 12 10 6 1.435 110.0 -52.7 0.2570 17 H5 H1 E 16 12 10 1.105 109.6 -66.3 0.0000 18 O5 OS E 16 12 10 1.412 112.0 54.9 -0.5320 19 C6 CG 3 16 12 10 1.517 111.3 174.2 0.2780 20 H61 H1 E 19 16 12 1.092 108.9 -63.1 0.0000 21 H62 H1 E 19 16 12 1.093 108.3 55.9 0.0000 22 O6 OS E 19 16 12 1.413 112.7 172.7 -0.4630 23 O3 OS M 10 6 4 1.421 109.9 -65.8 -0.4720 LOOP O5 C1 DONE 4,6-[BETA-L-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 46eB.dat UeB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4880 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.1840 7 H2 H1 E 6 4 3 1.105 108.8 66.0 0.0000 8 O2 OH S 6 4 3 1.415 110.0 -59.2 -0.6970 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4320 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.3150 11 H3 H1 E 10 6 4 1.101 109.1 173.3 0.0000 12 O3 OH S 10 6 4 1.421 109.9 -65.8 -0.6810 13 H3O HO E 12 10 6 0.976 108.5 -172.4 0.4030 14 C4 CG M 10 6 4 1.528 110.8 53.3 0.3200 15 H4 H1 E 14 10 6 1.100 108.7 66.4 0.0000 16 C5 CG 3 14 10 6 1.435 110.0 -52.7 0.2570 17 H5 H1 E 16 14 10 1.105 109.6 -66.3 0.0000 18 O5 OS E 16 14 10 1.412 112.0 54.9 -0.5320 19 C6 CG 3 16 14 10 1.517 111.3 174.2 0.2780 20 H61 H1 E 19 16 14 1.092 108.9 -63.1 0.0000 21 H62 H1 E 19 16 14 1.093 108.3 55.9 0.0000 22 O6 OS E 19 16 14 1.413 112.7 172.7 -0.4630 23 O4 OS M 14 10 6 1.430 110.6 -173.1 -0.4980 LOOP O5 C1 DONE 2,3,4-[BETA-L-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 234eB.dat TeB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4880 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.1840 7 H2 H1 E 6 4 3 1.105 108.8 66.0 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.3150 9 H3 H1 E 8 6 4 1.101 109.1 173.3 0.0000 10 O3 OS E 8 6 4 1.421 109.9 -65.8 -0.4720 11 C4 CG 3 8 6 4 1.528 110.8 53.3 0.3200 12 H4 H1 E 11 8 6 1.100 108.7 66.4 0.0000 13 O4 OS E 11 8 6 1.430 110.6 -173.1 -0.4980 14 C5 CG 3 11 8 6 1.435 110.0 -52.7 0.2570 15 H5 H1 E 14 11 8 1.105 109.6 -66.3 0.0000 16 O5 OS E 14 11 8 1.412 112.0 54.9 -0.5320 17 C6 CG 3 14 11 8 1.517 111.3 174.2 0.2780 18 H61 H1 E 17 14 11 1.092 108.9 -63.1 0.0000 19 H62 H1 E 17 14 11 1.093 108.3 55.9 0.0000 20 O6 OH S 17 14 11 1.413 112.7 172.7 -0.6770 21 H6O HO E 20 17 14 0.955 108.1 58.1 0.4080 22 O2 OS M 6 4 3 1.415 110.0 -59.2 -0.4590 LOOP O5 C1 DONE 2,3,6-[BETA-L-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 236eB.dat SeB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4880 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.1840 7 H2 H1 E 6 4 3 1.105 108.8 66.0 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.3150 9 H3 H1 E 8 6 4 1.101 109.1 173.3 0.0000 10 O3 OS E 8 6 4 1.421 109.9 -65.8 -0.4720 11 C4 CG 3 8 6 4 1.528 110.8 53.3 0.3200 12 H4 H1 E 11 8 6 1.100 108.7 66.4 0.0000 13 O4 OH S 11 8 6 1.430 110.6 -173.1 -0.7240 14 H4O HO E 13 11 8 0.958 109.2 60.0 0.4200 15 C5 CG 3 11 8 6 1.435 110.0 -52.7 0.2570 16 H5 H1 E 15 11 8 1.105 109.6 -66.3 0.0000 17 O5 OS E 15 11 8 1.412 112.0 54.9 -0.5320 18 C6 CG 3 15 11 8 1.517 111.3 174.2 0.2780 19 H61 H1 E 18 15 11 1.092 108.9 -63.1 0.0000 20 H62 H1 E 18 15 11 1.093 108.3 55.9 0.0000 21 O6 OS E 18 15 11 1.413 112.7 172.7 -0.4630 22 O2 OS M 6 4 3 1.415 110.0 -59.2 -0.4590 LOOP O5 C1 DONE 2,4,6-[BETA-L-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 246eB.dat ReB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4880 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.1840 7 H2 H1 E 6 4 3 1.105 108.8 66.0 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.3150 9 H3 H1 E 8 6 4 1.101 109.1 173.3 0.0000 10 O3 OH S 8 6 4 1.421 109.9 -65.8 -0.6810 11 H3O HO E 10 8 6 0.976 108.5 -172.4 0.4030 12 C4 CG 3 8 6 4 1.528 110.8 53.3 0.3200 13 H4 H1 E 12 8 6 1.100 108.7 66.4 0.0000 14 O4 OS E 12 8 6 1.430 110.6 -173.1 -0.4980 15 C5 CG 3 12 8 6 1.435 110.0 -52.7 0.2570 16 H5 H1 E 15 12 8 1.105 109.6 -66.3 0.0000 17 O5 OS E 15 12 8 1.412 112.0 54.9 -0.5320 18 C6 CG 3 15 12 8 1.517 111.3 174.2 0.2780 19 H61 H1 E 18 15 12 1.092 108.9 -63.1 0.0000 20 H62 H1 E 18 15 12 1.093 108.3 55.9 0.0000 21 O6 OS E 18 15 12 1.413 112.7 172.7 -0.4630 22 O2 OS M 6 4 3 1.415 110.0 -59.2 -0.4590 LOOP O5 C1 DONE 3,4,6-[BETA-L-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 346eB.dat QeB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4880 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.1840 7 H2 H1 E 6 4 3 1.105 108.8 66.0 0.0000 8 O2 OH S 6 4 3 1.415 110.0 -59.2 -0.6970 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4320 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.3150 11 H3 H1 E 10 6 4 1.101 109.1 173.3 0.0000 12 C4 CG 3 10 6 4 1.528 110.8 53.3 0.3200 13 H4 H1 E 12 10 6 1.100 108.7 66.4 0.0000 14 O4 OS E 12 10 6 1.430 110.6 -173.1 -0.4980 15 C5 CG 3 12 10 6 1.435 110.0 -52.7 0.2570 16 H5 H1 E 15 12 10 1.105 109.6 -66.3 0.0000 17 O5 OS E 15 12 10 1.412 112.0 54.9 -0.5320 18 C6 CG 3 15 12 10 1.517 111.3 174.2 0.2780 19 H61 H1 E 18 15 12 1.092 108.9 -63.1 0.0000 20 H62 H1 E 18 15 12 1.093 108.3 55.9 0.0000 21 O6 OS E 18 15 12 1.413 112.7 172.7 -0.4630 22 O3 OS M 10 6 4 1.421 109.9 -65.8 -0.4720 LOOP O5 C1 DONE 2,3,4,6-[BETA-L-ALTRO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2346eB.dat PeB INT 0 CORRECT OMIT DU BEG -0.5820 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4880 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.1840 7 H2 H1 E 6 4 3 1.105 108.8 66.0 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.3150 9 H3 H1 E 8 6 4 1.101 109.1 173.3 0.0000 10 O3 OS E 8 6 4 1.421 109.9 -65.8 -0.4720 11 C4 CG 3 8 6 4 1.528 110.8 53.3 0.3200 12 H4 H1 E 11 8 6 1.100 108.7 66.4 0.0000 13 O4 OS E 11 8 6 1.430 110.6 -173.1 -0.4980 14 C5 CG 3 11 8 6 1.435 110.0 -52.7 0.2570 15 H5 H1 E 14 11 8 1.105 109.6 -66.3 0.0000 16 O5 OS E 14 11 8 1.412 112.0 54.9 -0.5320 17 C6 CG 3 14 11 8 1.517 111.3 174.2 0.2780 18 H61 H1 E 17 14 11 1.092 108.9 -63.1 0.0000 19 H62 H1 E 17 14 11 1.093 108.3 55.9 0.0000 20 O6 OS E 17 14 11 1.413 112.7 172.7 -0.4630 21 O2 OS M 6 4 3 1.415 110.0 -59.2 -0.4590 LOOP O5 C1 DONE 0-[ALPHA-D-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 0aa.dat 0AA INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4480 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.2680 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.0000 8 O2 OH S 6 4 3 1.415 106.3 171.5 -0.7350 9 H2O HO E 8 6 4 0.957 110.0 167.9 0.4430 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.3350 11 H3 H1 E 10 6 4 1.101 109.0 -173.3 0.0000 12 O3 OH S 10 6 4 1.421 109.9 65.8 -0.7720 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.4610 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.2450 15 H4 H1 E 14 10 6 1.100 109.6 -68.1 0.0000 16 O4 OH S 14 10 6 1.430 109.6 171.4 -0.7480 17 H4O HO E 16 14 10 0.958 109.2 115.2 0.4340 18 C5 CG M 14 10 6 1.528 110.1 52.8 0.3790 19 H5A H1 E 18 14 10 1.105 108.8 65.6 0.0000 20 H5E H1 E 18 14 10 1.435 110.8 -174.2 0.0000 21 O5 OS E 18 14 10 1.517 113.3 -54.4 -0.5640 LOOP O5 C1 DONE 1-[ALPHA-D-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1aa.dat 1AA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.400 113.9 60.0 0.4480 6 H1 H2 E 5 4 3 1.102 110.7 -56.2 0.0000 7 C2 CG 3 5 4 3 1.524 107.4 -177.7 0.2680 8 H2 H1 E 7 5 4 1.105 108.8 52.1 0.0000 9 O2 OH S 7 5 4 1.415 106.3 171.5 -0.7350 10 H2O HO E 9 7 5 0.957 110.0 167.9 0.4430 11 C3 CG 3 7 5 4 1.529 110.3 -67.6 0.3350 12 H3 H1 E 11 7 5 1.101 109.0 -173.3 0.0000 13 O3 OH S 11 7 5 1.421 109.9 65.8 -0.7720 14 H3O HO E 13 11 7 0.976 108.5 -70.1 0.4610 15 C4 CG 3 11 7 5 1.519 110.6 -53.3 0.2450 16 H4 H1 E 15 11 7 1.100 109.6 -68.1 0.0000 17 O4 OH S 15 11 7 1.430 109.6 171.4 -0.7480 18 H4O HO E 17 15 11 0.958 109.2 115.2 0.4340 19 C5 CG 3 15 11 7 1.528 110.1 52.8 0.3790 20 H5A H1 E 19 15 11 1.105 108.8 65.6 0.0000 21 H5E H1 E 19 15 11 1.435 110.8 -174.2 0.0000 22 O5 OS E 19 15 11 1.517 113.3 -54.4 -0.5640 LOOP O5 C1 DONE 2-0-[ALPHA-D-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2aa.dat 2AA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4480 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.2680 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.3350 9 H3 H1 E 8 6 4 1.101 109.0 -173.3 0.0000 10 O3 OH S 8 6 4 1.421 109.9 65.8 -0.7720 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0.4610 12 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.2450 13 H4 H1 E 12 8 6 1.100 109.6 -68.1 0.0000 14 O4 OH S 12 8 6 1.430 109.6 171.4 -0.7480 15 H4O HO E 14 12 8 0.958 109.2 115.2 0.4340 16 C5 CG 3 12 8 6 1.528 110.1 52.8 0.3790 17 H5A H1 E 16 12 8 1.105 108.8 65.6 0.0000 18 H5E H1 E 16 12 8 1.435 110.8 -174.2 0.0000 19 O5 OS E 16 12 8 1.517 113.3 -54.4 -0.5640 20 O2 OS M 6 4 3 1.415 106.3 171.5 -0.4860 LOOP O5 C1 DONE 3-0-[ALPHA-D-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 3aa.dat 3AA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4480 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.2680 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.0000 8 O2 OH S 6 4 3 1.415 106.3 171.5 -0.7350 9 H2O HO E 8 6 4 0.957 110.0 167.9 0.4430 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.3350 11 H3 H1 E 10 6 4 1.101 109.0 -173.3 0.0000 12 C4 CG 3 10 6 4 1.519 110.6 -53.3 0.2450 13 H4 H1 E 12 10 6 1.100 109.6 -68.1 0.0000 14 O4 OH S 12 10 6 1.430 109.6 171.4 -0.7480 15 H4O HO E 14 12 10 0.958 109.2 115.2 0.4340 16 C5 CG 3 12 10 6 1.528 110.1 52.8 0.3790 17 H5A H1 E 16 12 10 1.105 108.8 65.6 0.0000 18 H5E H1 E 16 12 10 1.435 110.8 -174.2 0.0000 19 O5 OS E 16 12 10 1.517 113.3 -54.4 -0.5640 20 O3 OS M 10 6 4 1.421 109.9 65.8 -0.5050 LOOP O5 C1 DONE 4-0-[ALPHA-D-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 4aa.dat 4AA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4480 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.2680 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.0000 8 O2 OH S 6 4 3 1.415 106.3 171.5 -0.7350 9 H2O HO E 8 6 4 0.957 110.0 167.9 0.4430 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.3350 11 H3 H1 E 10 6 4 1.101 109.0 -173.3 0.0000 12 O3 OH S 10 6 4 1.421 109.9 65.8 -0.7720 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.4610 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.2450 15 H4 H1 E 14 10 6 1.100 109.6 -68.1 0.0000 16 C5 CG 3 14 10 6 1.528 110.1 52.8 0.3790 17 H5A H1 E 16 14 10 1.105 108.8 65.6 0.0000 18 H5E H1 E 16 14 10 1.435 110.8 -174.2 0.0000 19 O5 OS E 16 14 10 1.517 113.3 -54.4 -0.5640 20 O4 OS M 14 10 6 1.430 109.6 171.4 -0.5080 LOOP O5 C1 DONE 2,3-0-[ALPHA-D-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 23aa.dat ZAA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4480 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.2680 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.3350 9 H3 H1 E 8 6 4 1.101 109.0 -173.3 0.0000 10 O3 OS E 8 6 4 1.421 109.9 65.8 -0.5050 11 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.2450 12 H4 H1 E 11 8 6 1.100 109.6 -68.1 0.0000 13 O4 OH S 11 8 6 1.430 109.6 171.4 -0.7480 14 H4O HO E 13 11 8 0.958 109.2 115.2 0.4340 15 C5 CG 3 11 8 6 1.528 110.1 52.8 0.3790 16 H5A H1 E 15 11 8 1.105 108.8 65.6 0.0000 17 H5E H1 E 15 11 8 1.435 110.8 -174.2 0.0000 18 O5 OS E 15 11 8 1.517 113.3 -54.4 -0.5640 19 O2 OS M 6 4 3 1.415 106.3 171.5 -0.4860 LOOP O5 C1 DONE 2,4-0-[ALPHA-D-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 24aa.dat YAA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4480 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.2680 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.3350 9 H3 H1 E 8 6 4 1.101 109.0 -173.3 0.0000 10 O3 OH S 8 6 4 1.421 109.9 65.8 -0.7720 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0.4610 12 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.2450 13 H4 H1 E 12 8 6 1.100 109.6 -68.1 0.0000 14 O4 OS E 12 8 6 1.430 109.6 171.4 -0.5080 15 C5 CG 3 12 8 6 1.528 110.1 52.8 0.3790 16 H5A H1 E 15 12 8 1.105 108.8 65.6 0.0000 17 H5E H1 E 15 12 8 1.435 110.8 -174.2 0.0000 18 O5 OS E 15 12 8 1.517 113.3 -54.4 -0.5640 19 O2 OS M 6 4 3 1.415 106.3 171.5 -0.4860 LOOP O5 C1 DONE 3,4-0-[ALPHA-D-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 34aa.dat WAA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4480 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.2680 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.0000 8 O2 OH S 6 4 3 1.415 106.3 171.5 -0.7350 9 H2O HO E 8 6 4 0.957 110.0 167.9 0.4430 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.3350 11 H3 H1 E 10 6 4 1.101 109.0 -173.3 0.0000 12 C4 CG 3 10 6 4 1.519 110.6 -53.3 0.2450 13 H4 H1 E 12 10 6 1.100 109.6 -68.1 0.0000 14 O4 OS E 12 10 6 1.430 109.6 171.4 -0.5080 15 C5 CG 3 12 10 6 1.528 110.1 52.8 0.3790 16 H5A H1 E 15 12 10 1.105 108.8 65.6 0.0000 17 H5E H1 E 15 12 10 1.435 110.8 -174.2 0.0000 18 O5 OS E 15 12 10 1.517 113.3 -54.4 -0.5640 19 O3 OS M 10 6 4 1.421 109.9 65.8 -0.5050 LOOP O5 C1 DONE 2,3,4-0-[ALPHA-D-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 234aa.dat TAA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4480 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.2680 7 H2 H1 E 6 4 3 1.105 108.8 52.1 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.3350 9 H3 H1 E 8 6 4 1.101 109.0 -173.3 0.0000 10 O3 OS E 8 6 4 1.421 109.9 65.8 -0.5050 11 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.2450 12 H4 H1 E 11 8 6 1.100 109.6 -68.1 0.0000 13 O4 OS E 11 8 6 1.430 109.6 171.4 -0.5080 14 C5 CG 3 11 8 6 1.528 110.1 52.8 0.3790 15 H5A H1 E 14 11 8 1.105 108.8 65.6 0.0000 16 H5E H1 E 14 11 8 1.435 110.8 -174.2 0.0000 17 O5 OS E 14 11 8 1.517 113.3 -54.4 -0.5640 18 O2 OS M 6 4 3 1.415 106.3 171.5 -0.4860 LOOP O5 C1 DONE 0-[BETA-D-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 0ab.dat 0AB INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3790 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5290 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.3560 8 H5A H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 H5E H1 E 7 6 4 1.017 106.6 -177.2 0.0000 10 C4 CG M 7 6 4 1.528 110.8 59.1 0.2240 11 H4 H1 E 10 7 6 1.100 109.8 66.4 0.0000 12 O4 OH S 10 7 6 1.430 107.9 -174.0 -0.7300 13 H4O HO E 12 10 7 0.958 109.2 -139.6 0.4400 14 C3 CG M 10 7 6 1.519 110.1 -54.4 0.2970 15 H3 H1 E 14 10 7 1.101 108.4 173.5 0.0000 16 O3 OH S 14 10 7 1.421 108.7 -66.7 -0.6680 17 H3O HO E 16 14 10 0.976 108.5 51.3 0.4070 18 C2 CG M 14 10 7 1.529 110.6 52.8 0.3000 19 H2 H1 E 18 14 10 1.105 104.4 -174.4 0.0000 20 O2 OH S 18 14 10 1.415 109.5 63.5 -0.7000 21 H2O HO E 20 18 14 0.957 110.0 -149.4 0.4180 LOOP C2 C1 DONE 1-[BETA-D-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1ab.dat 1AB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.400 113.3 180.0 0.3790 6 H1 H2 E 5 4 3 1.102 111.6 56.2 0.0000 7 O5 OS 3 5 4 3 1.412 112.9 -68.7 -0.5290 8 C5 CG 3 7 5 4 1.435 114.3 -179.7 0.3560 9 H5A H1 E 8 7 5 1.105 109.1 -60.7 0.0000 10 H5E H1 E 8 7 5 1.017 106.6 -177.2 0.0000 11 C4 CG 3 8 7 5 1.528 110.8 59.1 0.2240 12 H4 H1 E 11 8 7 1.100 109.8 66.4 0.0000 13 O4 OH S 11 8 7 1.430 107.9 -174.0 -0.7300 14 H4O HO E 13 11 8 0.958 109.2 -139.6 0.4400 15 C3 CG 3 11 8 7 1.519 110.1 -54.4 0.2970 16 H3 H1 E 15 11 8 1.101 108.4 173.5 0.0000 17 O3 OH S 15 11 8 1.421 108.7 -66.7 -0.6680 18 H3O HO E 17 15 11 0.976 108.5 51.3 0.4070 19 C2 CG 3 15 11 8 1.529 110.6 52.8 0.3000 20 H2 H1 E 19 15 11 1.105 104.4 -174.4 0.0000 21 O2 OH S 19 15 11 1.415 109.5 63.5 -0.7000 22 H2O HO E 21 19 15 0.957 110.0 -149.4 0.4180 LOOP C2 C1 DONE 4-0-[BETA-D-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 4ab.dat 4AB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3790 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5290 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.3560 8 H5A H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 H5E H1 E 7 6 4 1.017 106.6 -177.2 0.0000 10 C4 CG M 7 6 4 1.528 110.8 59.1 0.2240 11 H4 H1 E 10 7 6 1.100 109.8 66.4 0.0000 12 C3 CG 3 10 7 6 1.519 110.1 -54.4 0.2970 13 H3 H1 E 12 10 7 1.101 108.4 173.5 0.0000 14 O3 OH S 12 10 7 1.421 108.7 -66.7 -0.6680 15 H3O HO E 14 12 10 0.976 108.5 51.3 0.4070 16 C2 CG B 12 10 7 1.529 110.6 52.8 0.3000 17 H2 H1 E 16 12 10 1.105 104.4 -174.4 0.0000 18 O2 OH S 16 12 10 1.415 109.5 63.5 -0.7000 19 H2O HO E 18 16 12 0.957 110.0 -149.4 0.4180 20 O4 OS M 10 7 6 1.430 107.9 -174.0 -0.4840 LOOP C2 C1 DONE 3-0-[BETA-D-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 3ab.dat 3AB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3790 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5290 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.3560 8 H5A H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 H5E H1 E 7 6 4 1.017 106.6 -177.2 0.0000 10 C4 CG M 7 6 4 1.528 110.8 59.1 0.2240 11 H4 H1 E 10 7 6 1.100 109.8 66.4 0.0000 12 O4 OH S 10 7 6 1.430 107.9 -174.0 -0.7300 13 H4O HO E 12 10 7 0.958 109.2 -139.6 0.4400 14 C3 CG M 10 7 6 1.519 110.1 -54.4 0.2970 15 H3 H1 E 14 10 7 1.101 108.4 173.5 0.0000 16 C2 CG B 14 10 7 1.529 110.6 52.8 0.3000 17 H2 H1 E 16 14 10 1.105 104.4 -174.4 0.0000 18 O2 OH S 16 14 10 1.415 109.5 63.5 -0.7000 19 H2O HO E 18 16 14 0.957 110.0 -149.4 0.4180 20 O3 OS M 14 10 7 1.421 108.7 -66.7 -0.4550 LOOP C2 C1 DONE 2-0-[BETA-D-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2ab.dat 2AB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3790 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5290 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.3560 8 H5A H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 H5E H1 E 7 6 4 1.017 106.6 -177.2 0.0000 10 C4 CG M 7 6 4 1.528 110.8 59.1 0.2240 11 H4 H1 E 10 7 6 1.100 109.8 66.4 0.0000 12 O4 OH S 10 7 6 1.430 107.9 -174.0 -0.7300 13 H4O HO E 12 10 7 0.958 109.2 -139.6 0.4400 14 C3 CG M 10 7 6 1.519 110.1 -54.4 0.2970 15 H3 H1 E 14 10 7 1.101 108.4 173.5 0.0000 16 O3 OH S 14 10 7 1.421 108.7 -66.7 -0.6680 17 H3O HO E 16 14 10 0.976 108.5 51.3 0.4070 18 C2 CG M 14 10 7 1.529 110.6 52.8 0.3000 19 H2 H1 E 18 14 10 1.105 104.4 -174.4 0.0000 20 O2 OS M 18 14 10 1.415 109.5 63.5 -0.4760 LOOP C2 C1 DONE 3,4-0-[BETA-D-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 34ab.dat WAB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3790 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5290 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.3560 8 H5A H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 H5E H1 E 7 6 4 1.017 106.6 -177.2 0.0000 10 C4 CG M 7 6 4 1.528 110.8 59.1 0.2240 11 H4 H1 E 10 7 6 1.100 109.8 66.4 0.0000 12 C3 CG 3 10 7 6 1.519 110.1 -54.4 0.2970 13 H3 H1 E 12 10 7 1.101 108.4 173.5 0.0000 14 O3 OS E 12 10 7 1.421 108.7 -66.7 -0.4550 15 C2 CG B 12 10 7 1.529 110.6 52.8 0.3000 16 H2 H1 E 15 12 10 1.105 104.4 -174.4 0.0000 17 O2 OH S 15 12 10 1.415 109.5 63.5 -0.7000 18 H2O HO E 17 15 12 0.957 110.0 -149.4 0.4180 19 O4 OS M 10 7 6 1.430 107.9 -174.0 -0.4840 LOOP C2 C1 DONE 2,4-0-[BETA-D-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 24ab.dat YAB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3790 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5290 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.3560 8 H5A H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 H5E H1 E 7 6 4 1.017 106.6 -177.2 0.0000 10 C4 CG M 7 6 4 1.528 110.8 59.1 0.2240 11 H4 H1 E 10 7 6 1.100 109.8 66.4 0.0000 12 C3 CG 3 10 7 6 1.519 110.1 -54.4 0.2970 13 H3 H1 E 12 10 7 1.101 108.4 173.5 0.0000 14 O3 OH S 12 10 7 1.421 108.7 -66.7 -0.6680 15 H3O HO E 14 12 10 0.976 108.5 51.3 0.4070 16 C2 CG B 12 10 7 1.529 110.6 52.8 0.3000 17 H2 H1 E 16 12 10 1.105 104.4 -174.4 0.0000 18 O2 OS E 16 12 10 1.415 109.5 63.5 -0.4760 19 O4 OS M 10 7 6 1.430 107.9 -174.0 -0.4840 LOOP C2 C1 DONE 2,3-0-[BETA-D-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 23ab.dat ZAB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3790 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5290 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.3560 8 H5A H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 H5E H1 E 7 6 4 1.017 106.6 -177.2 0.0000 10 C4 CG M 7 6 4 1.528 110.8 59.1 0.2240 11 H4 H1 E 10 7 6 1.100 109.8 66.4 0.0000 12 O4 OH S 10 7 6 1.430 107.9 -174.0 -0.7300 13 H4O HO E 12 10 7 0.958 109.2 -139.6 0.4400 14 C3 CG M 10 7 6 1.519 110.1 -54.4 0.2970 15 H3 H1 E 14 10 7 1.101 108.4 173.5 0.0000 16 C2 CG B 14 10 7 1.529 110.6 52.8 0.3000 17 H2 H1 E 16 14 10 1.105 104.4 -174.4 0.0000 18 O2 OS E 16 14 10 1.415 109.5 63.5 -0.4760 19 O3 OS M 14 10 7 1.421 108.7 -66.7 -0.4550 LOOP C2 C1 DONE 2,3,4-0-[BETA-D-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 234ab.dat TAB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3790 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.5290 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.3560 8 H5A H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 H5E H1 E 7 6 4 1.017 106.6 -177.2 0.0000 10 C4 CG M 7 6 4 1.528 110.8 59.1 0.2240 11 H4 H1 E 10 7 6 1.100 109.8 66.4 0.0000 12 C3 CG 3 10 7 6 1.519 110.1 -54.4 0.2970 13 H3 H1 E 12 10 7 1.101 108.4 173.5 0.0000 14 O3 OS E 12 10 7 1.421 108.7 -66.7 -0.4550 15 C2 CG B 12 10 7 1.529 110.6 52.8 0.3000 16 H2 H1 E 15 12 10 1.105 104.4 -174.4 0.0000 17 O2 OS E 15 12 10 1.415 109.5 63.5 -0.4760 18 O4 OS M 10 7 6 1.430 107.9 -174.0 -0.4840 LOOP C2 C1 DONE 0-[ALPHA-D-ARABINO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 0ad.dat 0AD INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 .0 0.0000 2 DUMM DU M 1 0 -1 1.449 0.0 .0 0.0000 3 DUMM DU M 2 1 0 1.522 111.1 .0 0.0000 4 C1 CG M 3 2 1 1.540 111.2 180.0 0.3680 5 H1 H2 E 4 3 2 0.979 106.7 -46.3 0.0000 6 C2 CG M 4 3 2 1.542 106.7 -172.5 0.2780 7 H2 H1 E 6 4 3 0.962 103.9 1.8 0.0000 8 O2 OH S 6 4 3 1.422 114.8 117.3 -0.6880 9 H2O HO E 8 6 4 0.926 115.1 87.1 0.4300 10 C3 CG M 6 4 3 1.532 104.1 -116.0 0.3700 11 H3 H1 E 10 6 4 0.986 109.8 -98.2 0.0000 12 O3 OH S 10 6 4 1.411 114.4 138.9 -0.7030 13 H3O HO E 12 10 6 0.871 107.9 105.0 0.4040 14 C4 CG M 10 6 4 1.542 102.2 19.6 0.1470 15 H4 H1 E 14 10 6 0.940 112.1 81.4 0.0000 16 O4 OS E 14 10 6 1.427 104.0 -37.0 -0.4530 17 C5 CG M 14 10 6 1.514 115.1 -158.2 0.3380 18 H51 H1 E 17 14 10 0.938 111.4 177.3 0.0000 19 H52 H1 E 17 14 10 0.918 106.8 -53.3 0.0000 20 O5 OH S 17 14 10 1.429 112.2 60.0 -0.6960 21 H5O HO E 20 17 14 0.849 107.2 107.2 0.3990 LOOP C1 O4 IMPROPER C2 H1 C1 O4 DONE 2-0-[ALPHA-D-ARABINO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2ad.dat 2AD INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 .0 0.0000 2 DUMM DU M 1 0 -1 1.449 0.0 .0 0.0000 3 DUMM DU M 2 1 0 1.522 111.1 .0 0.0000 4 C1 CG M 3 2 1 1.540 111.2 180.0 0.3680 5 H1 H2 E 4 3 2 0.979 106.7 -46.3 0.0000 6 C2 CG M 4 3 2 1.542 106.7 -172.5 0.2780 7 H2 H1 E 6 4 3 0.962 103.9 1.8 0.0000 8 C3 CG 3 6 4 3 1.532 104.1 -116.0 0.3700 9 H3 H1 E 8 6 4 0.986 109.8 -98.2 0.0000 10 O3 OH S 8 6 4 1.411 114.4 138.9 -0.7030 11 H3O HO E 10 8 6 0.871 107.9 105.0 0.4040 12 C4 CG 3 8 6 4 1.542 102.2 19.6 0.1470 13 H4 H1 E 12 8 6 0.940 112.1 81.4 0.0000 14 O4 OS E 12 8 6 1.427 104.0 -37.0 -0.4530 15 C5 CG 3 12 8 6 1.514 115.1 -158.2 0.3380 16 H51 H1 E 15 12 8 0.938 111.4 177.3 0.0000 17 H52 H1 E 15 12 8 0.918 106.8 -53.3 0.0000 18 O5 OH S 15 12 8 1.429 112.2 60.0 -0.6960 19 H5O HO E 18 15 12 0.849 107.2 107.2 0.3990 20 O2 OS M 6 4 3 1.422 114.8 117.3 -0.4520 LOOP C1 O4 IMPROPER C2 H1 C1 O4 DONE 3-0-[ALPHA-D-ARABINO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 3ad.dat 3AD INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 .0 0.0000 2 DUMM DU M 1 0 -1 1.449 0.0 .0 0.0000 3 DUMM DU M 2 1 0 1.522 111.1 .0 0.0000 4 C1 CG M 3 2 1 1.540 111.2 180.0 0.3680 5 H1 H2 E 4 3 2 0.979 106.7 -46.3 0.0000 6 C2 CG M 4 3 2 1.542 106.7 -172.5 0.2780 7 H2 H1 E 6 4 3 0.962 103.9 1.8 0.0000 8 O2 OH S 6 4 3 1.422 114.8 117.3 -0.6880 9 H2O HO E 8 6 4 0.926 115.1 87.1 0.4300 10 C3 CG M 6 4 3 1.532 104.1 -116.0 0.3700 11 H3 H1 E 10 6 4 0.986 109.8 -98.2 0.0000 12 C4 CG 3 10 6 4 1.542 102.2 19.6 0.1470 13 H4 H1 E 12 10 6 0.940 112.1 81.4 0.0000 14 O4 OS E 12 10 6 1.427 104.0 -37.0 -0.4530 15 C5 CG 3 12 10 6 1.514 115.1 -158.2 0.3380 16 H51 H1 E 15 12 10 0.938 111.4 177.3 0.0000 17 H52 H1 E 15 12 10 0.918 106.8 -53.3 0.0000 18 O5 OH S 15 12 10 1.429 112.2 60.0 -0.6960 19 H5O HO E 18 15 12 0.849 107.2 107.2 0.3990 20 O3 OS M 10 6 4 1.411 114.4 138.9 -0.4930 LOOP C1 O4 IMPROPER C2 H1 C1 O4 DONE 5-0-[ALPHA-D-ARABINO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 5ad.dat 5AD INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 .0 0.0000 2 DUMM DU M 1 0 -1 1.449 0.0 .0 0.0000 3 DUMM DU M 2 1 0 1.522 111.1 .0 0.0000 4 C1 CG M 3 2 1 1.540 111.2 180.0 0.3680 5 H1 H2 E 4 3 2 0.979 106.7 -46.3 0.0000 6 C2 CG M 4 3 2 1.542 106.7 -172.5 0.2780 7 H2 H1 E 6 4 3 0.962 103.9 1.8 0.0000 8 O2 OH S 6 4 3 1.422 114.8 117.3 -0.6880 9 H2O HO E 8 6 4 0.926 115.1 87.1 0.4300 10 C3 CG M 6 4 3 1.532 104.1 -116.0 0.3700 11 H3 H1 E 10 6 4 0.986 109.8 -98.2 0.0000 12 O3 OH S 10 6 4 1.411 114.4 138.9 -0.7030 13 H3O HO E 12 10 6 0.871 107.9 105.0 0.4040 14 C4 CG M 10 6 4 1.542 102.2 19.6 0.1470 15 H4 H1 E 14 10 6 0.940 112.1 81.4 0.0000 16 O4 OS E 14 10 6 1.427 104.0 -37.0 -0.4530 17 C5 CG M 14 10 6 1.514 115.1 -158.2 0.3380 18 H51 H1 E 17 14 10 0.938 111.4 177.3 0.0000 19 H52 H1 E 17 14 10 0.918 106.8 -53.3 0.0000 20 O5 OS M 17 14 10 1.429 112.2 60.0 -0.4910 LOOP C1 O4 IMPROPER C2 H1 C1 O4 DONE 0-[BETA-D-ARABINO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 0au.dat 0AU INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.449 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.522 111.1 0.0 0.0000 4 C1 CG M 3 2 1 1.540 111.2 180.0 0.4770 5 H1 H2 E 4 3 2 1.108 110.3 50.0 0.0000 6 O4 OS M 4 3 2 1.411 112.6 -69.7 -0.5320 7 C4 CG M 6 4 3 1.455 109.0 -81.8 0.3270 8 H4 H1 E 7 6 4 1.103 107.5 -131.3 0.0000 9 C5 CG 3 7 6 4 1.513 111.5 108.4 0.2270 10 H51 H1 E 9 7 6 1.097 109.6 -168.1 0.0000 11 H52 H1 E 9 7 6 1.102 108.8 -50.6 0.0000 12 O5 OH S 9 7 6 1.417 112.7 73.0 -0.6500 13 H5O HO E 12 9 7 0.976 111.9 -63.3 0.3970 14 C3 CG M 7 6 4 1.536 106.2 -13.6 0.2150 15 H3 H1 E 14 7 6 1.100 110.4 101.7 0.0000 16 O3 OH S 14 7 6 1.416 110.6 -135.8 -0.7280 17 H3O HO E 16 14 7 0.990 107.1 -146.1 0.4370 18 C2 CG M 14 7 6 1.539 103.2 -12.9 0.3280 19 H2 H1 E 18 14 7 1.099 109.7 -81.8 0.0000 20 O2 OH S 18 14 7 1.404 113.7 157.1 -0.7210 21 H2O HO E 20 18 14 0.979 111.9 -47.0 0.4170 LOOP C1 C2 IMPROPER C2 H1 C1 O4 DONE 5-0-[BETA-D-ARABINO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 5au.dat 5AU INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.449 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.522 111.1 0.0 0.0000 4 C1 CG M 3 2 1 1.540 111.2 180.0 0.4770 5 H1 H2 E 4 3 2 1.108 110.3 50.0 0.0000 6 O4 OS M 4 3 2 1.411 112.6 -69.7 -0.5320 7 C4 CG M 6 4 3 1.455 109.0 -81.8 0.3270 8 H4 H1 E 7 6 4 1.103 107.5 -131.3 0.0000 9 C5 CG 3 7 6 4 1.513 111.5 108.4 0.2270 10 H51 H1 E 9 7 6 1.097 109.6 -168.1 0.0000 11 H52 H1 E 9 7 6 1.102 108.8 -50.6 0.0000 12 C3 CG 3 7 6 4 1.536 106.2 -13.6 0.2150 13 H3 H1 E 12 7 6 1.100 110.4 101.7 0.0000 14 O3 OH S 12 7 6 1.416 110.6 -135.8 -0.7280 15 H3O HO E 14 12 7 0.990 107.1 -146.1 0.4370 16 C2 CG 3 12 7 6 1.539 103.2 -12.9 0.3280 17 H2 H1 E 16 12 7 1.099 109.7 -81.8 0.0000 18 O2 OH S 16 12 7 1.404 113.7 157.1 -0.7210 19 H2O HO E 18 16 12 0.979 111.9 -47.0 0.4170 20 O5 OS M 9 7 6 1.417 112.7 73.0 -0.4470 LOOP C1 C2 IMPROPER C2 H1 C1 O4 DONE 3-0-[BETA-D-ARABINO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 3au.dat 3AU INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.449 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.522 111.1 0.0 0.0000 4 C1 CG M 3 2 1 1.540 111.2 180.0 0.4770 5 H1 H2 E 4 3 2 1.108 110.3 50.0 0.0000 6 O4 OS M 4 3 2 1.411 112.6 -69.7 -0.5320 7 C4 CG M 6 4 3 1.455 109.0 -81.8 0.3270 8 H4 H1 E 7 6 4 1.103 107.5 -131.3 0.0000 9 C5 CG 3 7 6 4 1.513 111.5 108.4 0.2270 10 H51 H1 E 9 7 6 1.097 109.6 -168.1 0.0000 11 H52 H1 E 9 7 6 1.102 108.8 -50.6 0.0000 12 O5 OH S 9 7 6 1.417 112.7 73.0 -0.6500 13 H5O HO E 12 9 7 0.976 111.9 -63.3 0.3970 14 C3 CG M 7 6 4 1.536 106.2 -13.6 0.2150 15 H3 H1 E 14 7 6 1.100 110.4 101.7 0.0000 16 C2 CG 3 14 7 6 1.539 103.2 -12.9 0.3280 17 H2 H1 E 16 14 7 1.099 109.7 -81.8 0.0000 18 O2 OH S 16 14 7 1.404 113.7 157.1 -0.7210 19 H2O HO E 18 16 14 0.979 111.9 -47.0 0.4170 20 O3 OS M 14 7 6 1.416 110.6 -135.8 -0.4850 LOOP C1 C2 IMPROPER C2 H1 C1 O4 DONE 2-0-[BETA-D-ARABINO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2au.dat 2AU INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.449 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.522 111.1 0.0 0.0000 4 C1 CG M 3 2 1 1.540 111.2 180.0 0.4770 5 H1 H2 E 4 3 2 1.108 110.3 50.0 0.0000 6 O4 OS M 4 3 2 1.411 112.6 -69.7 -0.5320 7 C4 CG M 6 4 3 1.455 109.0 -81.8 0.3270 8 H4 H1 E 7 6 4 1.103 107.5 -131.3 0.0000 9 C5 CG 3 7 6 4 1.513 111.5 108.4 0.2270 10 H51 H1 E 9 7 6 1.097 109.6 -168.1 0.0000 11 H52 H1 E 9 7 6 1.102 108.8 -50.6 0.0000 12 O5 OH S 9 7 6 1.417 112.7 73.0 -0.6500 13 H5O HO E 12 9 7 0.976 111.9 -63.3 0.3970 14 C3 CG M 7 6 4 1.536 106.2 -13.6 0.2150 15 H3 H1 E 14 7 6 1.100 110.4 101.7 0.0000 16 O3 OH S 14 7 6 1.416 110.6 -135.8 -0.7280 17 H3O HO E 16 14 7 0.990 107.1 -146.1 0.4370 18 C2 CG M 14 7 6 1.539 103.2 -12.9 0.3280 19 H2 H1 E 18 14 7 1.099 109.7 -81.8 0.0000 20 O2 OS M 18 14 7 1.404 113.7 157.1 -0.4980 LOOP C1 C2 IMPROPER C2 H1 C1 O4 DONE [ALPHA-L-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 0aA.dat 0aA INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 -60.0 0.4480 5 H1 H2 E 4 3 2 1.102 108.9 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -67.4 -0.5640 7 C5 CG M 6 4 3 1.435 113.3 -52.8 0.3790 8 H5A H1 E 7 6 4 1.105 109.1 60.0 0.0000 9 H5E H1 E 7 6 4 1.017 106.7 177.2 0.0000 10 C4 CG M 7 6 4 1.519 110.6 -59.3 0.2450 11 H4 H1 E 10 7 6 1.100 109.6 -66.1 0.0000 12 O4 OH S 10 7 6 1.430 107.6 174.4 -0.7480 13 H4O HO E 12 10 7 0.958 109.2 124.8 0.4340 14 C3 CG M 10 7 6 1.529 110.3 54.4 0.3350 15 H3 H1 E 14 10 7 1.101 109.0 -173.3 0.0000 16 O3 OH S 14 10 7 1.421 106.9 67.3 -0.7720 17 H3O HO E 16 14 10 0.976 108.5 -168.6 0.4610 18 C2 CG M 14 10 7 1.524 111.4 -53.4 0.2680 19 H2 H1 E 18 14 10 1.105 110.8 172.4 0.0000 20 O2 OH S 18 14 10 1.415 110.3 -65.2 -0.7350 21 H2O HO E 20 18 14 0.957 110.0 -44.9 0.4430 LOOP C2 C1 DONE 1-[ALPHA-L-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1aA.dat 1aA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.400 113.9 -60.0 0.4480 6 H1 H2 E 5 4 3 1.102 108.9 56.2 0.0000 7 O5 OS 3 5 4 3 1.435 110.8 -67.4 -0.5640 8 C5 CG 3 7 5 4 1.435 113.3 -52.8 0.3790 9 H5A H1 E 8 7 5 1.105 109.1 60.0 0.0000 10 H5E H1 E 8 7 5 1.017 106.7 177.2 0.0000 11 C4 CG 3 8 7 5 1.519 110.6 -59.3 0.2450 12 H4 H1 E 11 8 7 1.100 109.6 -66.1 0.0000 13 O4 OH S 11 8 7 1.430 107.6 174.4 -0.7480 14 H4O HO E 13 11 8 0.958 109.2 124.8 0.4340 15 C3 CG 3 11 8 7 1.529 110.3 54.4 0.3350 16 H3 H1 E 15 11 8 1.101 109.0 -173.3 0.0000 17 O3 OH S 15 11 8 1.421 106.9 67.3 -0.7720 18 H3O HO E 17 15 11 0.976 108.5 -168.6 0.4610 19 C2 CG 3 15 11 8 1.524 111.4 -53.4 0.2680 20 H2 H1 E 19 15 11 1.105 110.8 172.4 0.0000 21 O2 OH S 19 15 11 1.415 110.3 -65.2 -0.7350 22 H2O HO E 21 19 15 0.957 110.0 -44.9 0.4430 LOOP C2 C1 DONE 4-[ALPHA-L-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 4aA.dat 4aA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 -60.0 0.4480 5 H1 H2 E 4 3 2 1.102 108.9 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -67.4 -0.5640 7 C5 CG M 6 4 3 1.435 113.3 -52.8 0.3790 8 H5A H1 E 7 6 4 1.105 109.1 60.0 0.0000 9 H5E H1 E 7 6 4 1.017 106.7 177.2 0.0000 10 C4 CG M 7 6 4 1.519 110.6 -59.3 0.2450 11 H4 H1 E 10 7 6 1.100 109.6 -66.1 0.0000 12 C3 CG 3 10 7 6 1.529 110.3 54.4 0.3350 13 H3 H1 E 12 10 7 1.101 109.0 -173.3 0.0000 14 O3 OH S 12 10 7 1.421 106.9 67.3 -0.7720 15 H3O HO E 14 12 10 0.976 108.5 -168.6 0.4610 16 C2 CG B 12 10 7 1.524 111.4 -53.4 0.2680 17 H2 H1 E 16 12 10 1.105 110.8 172.4 0.0000 18 O2 OH S 16 12 10 1.415 110.3 -65.2 -0.7350 19 H2O HO E 18 16 12 0.957 110.0 -44.9 0.4430 20 O4 OS M 10 7 6 1.430 107.6 174.4 -0.5080 LOOP C2 C1 DONE 3-[ALPHA-L-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 3aA.dat 3aA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 -60.0 0.4480 5 H1 H2 E 4 3 2 1.102 108.9 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -67.4 -0.5640 7 C5 CG M 6 4 3 1.435 113.3 -52.8 0.3790 8 H5A H1 E 7 6 4 1.105 109.1 60.0 0.0000 9 H5E H1 E 7 6 4 1.017 106.7 177.2 0.0000 10 C4 CG M 7 6 4 1.519 110.6 -59.3 0.2450 11 H4 H1 E 10 7 6 1.100 109.6 -66.1 0.0000 12 O4 OH S 10 7 6 1.430 107.6 174.4 -0.7480 13 H4O HO E 12 10 7 0.958 109.2 124.8 0.4340 14 C3 CG M 10 7 6 1.529 110.3 54.4 0.3350 15 H3 H1 E 14 10 7 1.101 109.0 -173.3 0.0000 16 C2 CG B 14 10 7 1.524 111.4 -53.4 0.2680 17 H2 H1 E 16 14 10 1.105 110.8 172.4 0.0000 18 O2 OH S 16 14 10 1.415 110.3 -65.2 -0.7350 19 H2O HO E 18 16 14 0.957 110.0 -44.9 0.4430 20 O3 OS M 14 10 7 1.421 106.9 67.3 -0.5050 LOOP C2 C1 DONE 2-[ALPHA-L-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2aA.dat 2aA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 -60.0 0.4480 5 H1 H2 E 4 3 2 1.102 108.9 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -67.4 -0.5640 7 C5 CG M 6 4 3 1.435 113.3 -52.8 0.3790 8 H5A H1 E 7 6 4 1.105 109.1 60.0 0.0000 9 H5E H1 E 7 6 4 1.017 106.7 177.2 0.0000 10 C4 CG M 7 6 4 1.519 110.6 -59.3 0.2450 11 H4 H1 E 10 7 6 1.100 109.6 -66.1 0.0000 12 O4 OH S 10 7 6 1.430 107.6 174.4 -0.7480 13 H4O HO E 12 10 7 0.958 109.2 124.8 0.4340 14 C3 CG M 10 7 6 1.529 110.3 54.4 0.3350 15 H3 H1 E 14 10 7 1.101 109.0 -173.3 0.0000 16 O3 OH S 14 10 7 1.421 106.9 67.3 -0.7720 17 H3O HO E 16 14 10 0.976 108.5 -168.6 0.4610 18 C2 CG M 14 10 7 1.524 111.4 -53.4 0.2680 19 H2 H1 E 18 14 10 1.105 110.8 172.4 0.0000 20 O2 OS M 18 14 10 1.415 110.3 -65.2 -0.4860 LOOP C2 C1 DONE 3,4-[ALPHA-L-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 34aA.dat WaA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 -60.0 0.4480 5 H1 H2 E 4 3 2 1.102 108.9 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -67.4 -0.5640 7 C5 CG M 6 4 3 1.435 113.3 -52.8 0.3790 8 H5A H1 E 7 6 4 1.105 109.1 60.0 0.0000 9 H5E H1 E 7 6 4 1.017 106.7 177.2 0.0000 10 C4 CG M 7 6 4 1.519 110.6 -59.3 0.2450 11 H4 H1 E 10 7 6 1.100 109.6 -66.1 0.0000 12 C3 CG 3 10 7 6 1.529 110.3 54.4 0.3350 13 H3 H1 E 12 10 7 1.101 109.0 -173.3 0.0000 14 O3 OS E 12 10 7 1.421 106.9 67.3 -0.5050 15 C2 CG B 12 10 7 1.524 111.4 -53.4 0.2680 16 H2 H1 E 15 12 10 1.105 110.8 172.4 0.0000 17 O2 OH S 15 12 10 1.415 110.3 -65.2 -0.7350 18 H2O HO E 17 15 12 0.957 110.0 -44.9 0.4430 19 O4 OS M 10 7 6 1.430 107.6 174.4 -0.5080 LOOP C2 C1 DONE 2,4-[ALPHA-L-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 24aA.dat YaA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 -60.0 0.4480 5 H1 H2 E 4 3 2 1.102 108.9 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -67.4 -0.5640 7 C5 CG M 6 4 3 1.435 113.3 -52.8 0.3790 8 H5A H1 E 7 6 4 1.105 109.1 60.0 0.0000 9 H5E H1 E 7 6 4 1.017 106.7 177.2 0.0000 10 C4 CG M 7 6 4 1.519 110.6 -59.3 0.2450 11 H4 H1 E 10 7 6 1.100 109.6 -66.1 0.0000 12 C3 CG 3 10 7 6 1.529 110.3 54.4 0.3350 13 H3 H1 E 12 10 7 1.101 109.0 -173.3 0.0000 14 O3 OH S 12 10 7 1.421 106.9 67.3 -0.7720 15 H3O HO E 14 12 10 0.976 108.5 -168.6 0.4610 16 C2 CG B 12 10 7 1.524 111.4 -53.4 0.2680 17 H2 H1 E 16 12 10 1.105 110.8 172.4 0.0000 18 O2 OS E 16 12 10 1.415 110.3 -65.2 -0.4860 19 O4 OS M 10 7 6 1.430 107.6 174.4 -0.5080 LOOP C2 C1 DONE 2,3-[ALPHA-L-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 23aA.dat ZaA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 -60.0 0.4480 5 H1 H2 E 4 3 2 1.102 108.9 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -67.4 -0.5640 7 C5 CG M 6 4 3 1.435 113.3 -52.8 0.3790 8 H5A H1 E 7 6 4 1.105 109.1 60.0 0.0000 9 H5E H1 E 7 6 4 1.017 106.7 177.2 0.0000 10 C4 CG M 7 6 4 1.519 110.6 -59.3 0.2450 11 H4 H1 E 10 7 6 1.100 109.6 -66.1 0.0000 12 O4 OH S 10 7 6 1.430 107.6 174.4 -0.7480 13 H4O HO E 12 10 7 0.958 109.2 124.8 0.4340 14 C3 CG M 10 7 6 1.529 110.3 54.4 0.3350 15 H3 H1 E 14 10 7 1.101 109.0 -173.3 0.0000 16 C2 CG B 14 10 7 1.524 111.4 -53.4 0.2680 17 H2 H1 E 16 14 10 1.105 110.8 172.4 0.0000 18 O2 OS E 16 14 10 1.415 110.3 -65.2 -0.4860 19 O3 OS M 14 10 7 1.421 106.9 67.3 -0.5050 LOOP C2 C1 DONE 2,3,4-[ALPHA-L-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 234aA.dat TaA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 -60.0 0.4480 5 H1 H2 E 4 3 2 1.102 108.9 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -67.4 -0.5640 7 C5 CG M 6 4 3 1.435 113.3 -52.8 0.3790 8 H5A H1 E 7 6 4 1.105 109.1 60.0 0.0000 9 H5E H1 E 7 6 4 1.017 106.7 177.2 0.0000 10 C4 CG M 7 6 4 1.519 110.6 -59.3 0.2450 11 H4 H1 E 10 7 6 1.100 109.6 -66.1 0.0000 12 C3 CG 3 10 7 6 1.529 110.3 54.4 0.3350 13 H3 H1 E 12 10 7 1.101 109.0 -173.3 0.0000 14 O3 OS E 12 10 7 1.421 106.9 67.3 -0.5050 15 C2 CG B 12 10 7 1.524 111.4 -53.4 0.2680 16 H2 H1 E 15 12 10 1.105 110.8 172.4 0.0000 17 O2 OS E 15 12 10 1.415 110.3 -65.2 -0.4860 18 O4 OS M 10 7 6 1.430 107.6 174.4 -0.5080 LOOP C2 C1 DONE [BETA-L-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 0aB.dat 0aB INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3790 5 H1 H2 E 4 3 2 1.102 111.6 -60.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 180.0 0.3000 7 H2 H1 E 6 4 3 1.105 104.4 66.0 0.0000 8 O2 OH S 6 4 3 1.415 109.5 -59.5 -0.7000 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4180 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2970 11 H3 H1 E 10 6 4 1.101 108.4 173.3 0.0000 12 O3 OH S 10 6 4 1.421 108.7 -65.8 -0.6680 13 H3O HO E 12 10 6 0.976 108.5 -172.4 0.4070 14 C4 CG M 10 6 4 1.528 110.8 53.3 0.2240 15 H4 H1 E 14 10 6 1.100 109.8 66.4 0.0000 16 O4 OH S 14 10 6 1.430 107.9 -173.4 -0.7300 17 H4O HO E 16 14 10 0.958 109.2 60.0 0.4400 18 C5 CG M 14 10 6 1.435 114.3 -52.7 0.3560 19 H5A H1 E 18 14 10 1.105 109.1 -66.0 0.0000 20 H5E H1 E 18 14 10 1.412 112.9 174.2 0.0000 21 O5 OS E 18 14 10 1.517 106.6 54.4 -0.5290 LOOP O5 C1 DONE 1-[BETA-L-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1aB.dat 1aB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.400 113.3 180.0 0.3790 6 H1 H2 E 5 4 3 1.102 111.6 -60.2 0.0000 7 C2 CG 3 5 4 3 1.529 110.6 180.0 0.3000 8 H2 H1 E 7 5 4 1.105 104.4 66.0 0.0000 9 O2 OH S 7 5 4 1.415 109.5 -59.5 -0.7000 10 H2O HO E 9 7 5 0.957 110.0 -89.3 0.4180 11 C3 CG 3 7 5 4 1.519 110.1 -173.1 0.2970 12 H3 H1 E 11 7 5 1.101 108.4 173.3 0.0000 13 O3 OH S 11 7 5 1.421 108.7 -65.8 -0.6680 14 H3O HO E 13 11 7 0.976 108.5 -172.4 0.4070 15 C4 CG 3 11 7 5 1.528 110.8 53.3 0.2240 16 H4 H1 E 15 11 7 1.100 109.8 66.4 0.0000 17 O4 OH S 15 11 7 1.430 107.9 -173.4 -0.7300 18 H4O HO E 17 15 11 0.958 109.2 60.0 0.4400 19 C5 CG 3 15 11 7 1.435 114.3 -52.7 0.3560 20 H5A H1 E 19 15 11 1.105 109.1 -66.0 0.0000 21 H5E H1 E 19 15 11 1.412 112.9 174.2 0.0000 22 O5 OS E 19 15 11 1.517 106.6 54.4 -0.5290 LOOP O5 C1 DONE 2-[BETA-L-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2aB.dat 2aB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3790 5 H1 H2 E 4 3 2 1.102 111.6 -60.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 180.0 0.3000 7 H2 H1 E 6 4 3 1.105 104.4 66.0 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2970 9 H3 H1 E 8 6 4 1.101 108.4 173.3 0.0000 10 O3 OH S 8 6 4 1.421 108.7 -65.8 -0.6680 11 H3O HO E 10 8 6 0.976 108.5 -172.4 0.4070 12 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2240 13 H4 H1 E 12 8 6 1.100 109.8 66.4 0.0000 14 O4 OH S 12 8 6 1.430 107.9 -173.4 -0.7300 15 H4O HO E 14 12 8 0.958 109.2 60.0 0.4400 16 C5 CG 3 12 8 6 1.435 114.3 -52.7 0.3560 17 H5A H1 E 16 12 8 1.105 109.1 -66.0 0.0000 18 H5E H1 E 16 12 8 1.412 112.9 174.2 0.0000 19 O5 OS E 16 12 8 1.517 106.6 54.4 -0.5290 20 O2 OS M 6 4 3 1.415 109.5 -59.5 -0.4760 LOOP O5 C1 DONE 3-[BETA-L-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 3aB.dat 3aB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3790 5 H1 H2 E 4 3 2 1.102 111.6 -60.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 180.0 0.3000 7 H2 H1 E 6 4 3 1.105 104.4 66.0 0.0000 8 O2 OH S 6 4 3 1.415 109.5 -59.5 -0.7000 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4180 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2970 11 H3 H1 E 10 6 4 1.101 108.4 173.3 0.0000 12 C4 CG 3 10 6 4 1.528 110.8 53.3 0.2240 13 H4 H1 E 12 10 6 1.100 109.8 66.4 0.0000 14 O4 OH S 12 10 6 1.430 107.9 -173.4 -0.7300 15 H4O HO E 14 12 10 0.958 109.2 60.0 0.4400 16 C5 CG 3 12 10 6 1.435 114.3 -52.7 0.3560 17 H5A H1 E 16 12 10 1.105 109.1 -66.0 0.0000 18 H5E H1 E 16 12 10 1.412 112.9 174.2 0.0000 19 O5 OS E 16 12 10 1.517 106.6 54.4 -0.5290 20 O3 OS M 10 6 4 1.421 108.7 -65.8 -0.4550 LOOP O5 C1 DONE 4-[BETA-L-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 4aB.dat 4aB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3790 5 H1 H2 E 4 3 2 1.102 111.6 -60.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 180.0 0.3000 7 H2 H1 E 6 4 3 1.105 104.4 66.0 0.0000 8 O2 OH S 6 4 3 1.415 109.5 -59.5 -0.7000 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4180 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2970 11 H3 H1 E 10 6 4 1.101 108.4 173.3 0.0000 12 O3 OH S 10 6 4 1.421 108.7 -65.8 -0.6680 13 H3O HO E 12 10 6 0.976 108.5 -172.4 0.4070 14 C4 CG M 10 6 4 1.528 110.8 53.3 0.2240 15 H4 H1 E 14 10 6 1.100 109.8 66.4 0.0000 16 C5 CG 3 14 10 6 1.435 114.3 -52.7 0.3560 17 H5A H1 E 16 14 10 1.105 109.1 -66.0 0.0000 18 H5E H1 E 16 14 10 1.412 112.9 174.2 0.0000 19 O5 OS E 16 14 10 1.517 106.6 54.4 -0.5290 20 O4 OS M 14 10 6 1.430 107.9 -173.4 -0.4840 LOOP O5 C1 DONE 2,3-[BETA-L-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 23aB.dat ZaB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3790 5 H1 H2 E 4 3 2 1.102 111.6 -60.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 180.0 0.3000 7 H2 H1 E 6 4 3 1.105 104.4 66.0 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2970 9 H3 H1 E 8 6 4 1.101 108.4 173.3 0.0000 10 O3 OS E 8 6 4 1.421 108.7 -65.8 -0.4550 11 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2240 12 H4 H1 E 11 8 6 1.100 109.8 66.4 0.0000 13 O4 OH S 11 8 6 1.430 107.9 -173.4 -0.7300 14 H4O HO E 13 11 8 0.958 109.2 60.0 0.4400 15 C5 CG 3 11 8 6 1.435 114.3 -52.7 0.3560 16 H5A H1 E 15 11 8 1.105 109.1 -66.0 0.0000 17 H5E H1 E 15 11 8 1.412 112.9 174.2 0.0000 18 O5 OS E 15 11 8 1.517 106.6 54.4 -0.5290 19 O2 OS M 6 4 3 1.415 109.5 -59.5 -0.4760 LOOP O5 C1 DONE 2,4-[BETA-L-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 24aB.dat YaB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3790 5 H1 H2 E 4 3 2 1.102 111.6 -60.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 180.0 0.3000 7 H2 H1 E 6 4 3 1.105 104.4 66.0 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2970 9 H3 H1 E 8 6 4 1.101 108.4 173.3 0.0000 10 O3 OH S 8 6 4 1.421 108.7 -65.8 -0.6680 11 H3O HO E 10 8 6 0.976 108.5 -172.4 0.4070 12 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2240 13 H4 H1 E 12 8 6 1.100 109.8 66.4 0.0000 14 O4 OS E 12 8 6 1.430 107.9 -173.4 -0.4840 15 C5 CG 3 12 8 6 1.435 114.3 -52.7 0.3560 16 H5A H1 E 15 12 8 1.105 109.1 -66.0 0.0000 17 H5E H1 E 15 12 8 1.412 112.9 174.2 0.0000 18 O5 OS E 15 12 8 1.517 106.6 54.4 -0.5290 19 O2 OS M 6 4 3 1.415 109.5 -59.5 -0.4760 LOOP O5 C1 DONE 3,4-[BETA-L-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 34aB.dat WaB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3790 5 H1 H2 E 4 3 2 1.102 111.6 -60.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 180.0 0.3000 7 H2 H1 E 6 4 3 1.105 104.4 66.0 0.0000 8 O2 OH S 6 4 3 1.415 109.5 -59.5 -0.7000 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4180 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2970 11 H3 H1 E 10 6 4 1.101 108.4 173.3 0.0000 12 C4 CG 3 10 6 4 1.528 110.8 53.3 0.2240 13 H4 H1 E 12 10 6 1.100 109.8 66.4 0.0000 14 O4 OS E 12 10 6 1.430 107.9 -173.4 -0.4840 15 C5 CG 3 12 10 6 1.435 114.3 -52.7 0.3560 16 H5A H1 E 15 12 10 1.105 109.1 -66.0 0.0000 17 H5E H1 E 15 12 10 1.412 112.9 174.2 0.0000 18 O5 OS E 15 12 10 1.517 106.6 54.4 -0.5290 19 O3 OS M 10 6 4 1.421 108.7 -65.8 -0.4550 LOOP O5 C1 DONE 2,3,4-[BETA-L-ARABO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 234aB.dat TaB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3790 5 H1 H2 E 4 3 2 1.102 111.6 -60.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 180.0 0.3000 7 H2 H1 E 6 4 3 1.105 104.4 66.0 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2970 9 H3 H1 E 8 6 4 1.101 108.4 173.3 0.0000 10 O3 OS E 8 6 4 1.421 108.7 -65.8 -0.4550 11 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2240 12 H4 H1 E 11 8 6 1.100 109.8 66.4 0.0000 13 O4 OS E 11 8 6 1.430 107.9 -173.4 -0.4840 14 C5 CG 3 11 8 6 1.435 114.3 -52.7 0.3560 15 H5A H1 E 14 11 8 1.105 109.1 -66.0 0.0000 16 H5E H1 E 14 11 8 1.412 112.9 174.2 0.0000 17 O5 OS E 14 11 8 1.517 106.6 54.4 -0.5290 18 O2 OS M 6 4 3 1.415 109.5 -59.5 -0.4760 LOOP O5 C1 DONE 0-[ALPH-L-ARABINO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 0ad.dat 0aD INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.449 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.522 111.1 0.0 0.0000 4 C1 CG M 3 2 1 1.540 111.2 180.0 0.3680 5 H1 H1 E 4 3 2 1.108 110.3 50.0 0.0000 6 O4 OS M 4 3 2 1.411 112.6 -69.7 -0.4530 7 C4 CG M 6 4 3 1.455 109.0 -76.0 0.1470 8 H4 H1 E 7 6 4 1.103 107.5 132.0 0.0000 9 C5 CG 3 7 6 4 1.513 111.5 -130.7 0.3380 10 H51 H1 E 9 7 6 1.097 109.6 -144.1 0.0000 11 H52 H1 E 9 7 6 1.102 108.8 98.5 0.0000 12 O5 OH S 9 7 6 1.417 112.7 -20.5 -0.6960 13 H5O HO E 12 9 7 0.976 111.9 -63.3 0.3990 14 C3 CG M 7 6 4 1.536 106.2 -35.5 0.3700 15 H3 H1 E 14 7 6 1.100 110.4 -81.9 0.0000 16 O3 OH S 14 7 6 1.416 110.6 127.0 -0.7030 17 H3O HO E 16 14 7 0.990 107.1 97.5 0.4040 18 C2 CG M 14 7 6 1.539 103.2 35.4 0.2780 19 H2 H1 E 18 14 7 1.099 109.7 124.2 0.0000 20 O2 OH S 18 14 7 1.404 113.7 -150.8 -0.6880 21 H2O HO E 20 18 14 0.979 111.9 16.4 0.4300 LOOP C1 C2 IMPROPER C2 H1 C1 O4 DONE 5-0-[ALPH-L-ARABINO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 5ad.dat 5aD INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.449 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.522 111.1 0.0 0.0000 4 C1 CG M 3 2 1 1.540 111.2 180.0 0.3680 5 H1 H1 E 4 3 2 1.108 110.3 50.0 0.0000 6 O4 OS M 4 3 2 1.411 112.6 -69.7 -0.4530 7 C4 CG M 6 4 3 1.455 109.0 -76.0 0.1470 8 H4 H1 E 7 6 4 1.103 107.5 132.0 0.0000 9 C5 CG 3 7 6 4 1.513 111.5 -130.7 0.3380 10 H51 H1 E 9 7 6 1.097 109.6 -144.1 0.0000 11 H52 H1 E 9 7 6 1.102 108.8 98.5 0.0000 12 C3 CG 3 7 6 4 1.536 106.2 -35.5 0.3700 13 H3 H1 E 12 7 6 1.100 110.4 -81.9 0.0000 14 O3 OH S 12 7 6 1.416 110.6 127.0 -0.7030 15 H3O HO E 14 12 7 0.990 107.1 97.5 0.4040 16 C2 CG 3 12 7 6 1.539 103.2 35.4 0.2780 17 H2 H1 E 16 12 7 1.099 109.7 124.2 0.0000 18 O2 OH S 16 12 7 1.404 113.7 -150.8 -0.6880 19 H2O HO E 18 16 12 0.979 111.9 16.4 0.4300 20 O5 OS M 9 7 6 1.417 112.7 -20.5 -0.4910 LOOP C1 C2 IMPROPER C2 H1 C1 O4 DONE 3-0-[ALPH-L-ARABINO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 3ad.dat 3aD INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.449 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.522 111.1 0.0 0.0000 4 C1 CG M 3 2 1 1.540 111.2 180.0 0.3680 5 H1 H1 E 4 3 2 1.108 110.3 50.0 0.0000 6 O4 OS M 4 3 2 1.411 112.6 -69.7 -0.4530 7 C4 CG M 6 4 3 1.455 109.0 -76.0 0.1470 8 H4 H1 E 7 6 4 1.103 107.5 132.0 0.0000 9 C5 CG 3 7 6 4 1.513 111.5 -130.7 0.3380 10 H51 H1 E 9 7 6 1.097 109.6 -144.1 0.0000 11 H52 H1 E 9 7 6 1.102 108.8 98.5 0.0000 12 O5 OH S 9 7 6 1.417 112.7 -20.5 -0.6960 13 H5O HO E 12 9 7 0.976 111.9 -63.3 0.3990 14 C3 CG M 7 6 4 1.536 106.2 -35.5 0.3700 15 H3 H1 E 14 7 6 1.100 110.4 -81.9 0.0000 16 C2 CG 3 14 7 6 1.539 103.2 35.4 0.2780 17 H2 H1 E 16 14 7 1.099 109.7 124.2 0.0000 18 O2 OH S 16 14 7 1.404 113.7 -150.8 -0.6880 19 H2O HO E 18 16 14 0.979 111.9 16.4 0.4300 20 O3 OS M 14 7 6 1.416 110.6 127.0 -0.4930 LOOP C1 C2 IMPROPER C2 H1 C1 O4 DONE 2-0-[ALPH-L-ARABINO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2ad.dat 2aD INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.449 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.522 111.1 0.0 0.0000 4 C1 CG M 3 2 1 1.540 111.2 180.0 0.3680 5 H1 H1 E 4 3 2 1.108 110.3 50.0 0.0000 6 O4 OS M 4 3 2 1.411 112.6 -69.7 -0.4530 7 C4 CG M 6 4 3 1.455 109.0 -76.0 0.1470 8 H4 H1 E 7 6 4 1.103 107.5 132.0 0.0000 9 C5 CG 3 7 6 4 1.513 111.5 -130.7 0.3380 10 H51 H1 E 9 7 6 1.097 109.6 -144.1 0.0000 11 H52 H1 E 9 7 6 1.102 108.8 98.5 0.0000 12 O5 OH S 9 7 6 1.417 112.7 -20.5 -0.6960 13 H5O HO E 12 9 7 0.976 111.9 -63.3 0.3990 14 C3 CG M 7 6 4 1.536 106.2 -35.5 0.3700 15 H3 H1 E 14 7 6 1.100 110.4 -81.9 0.0000 16 O3 OH S 14 7 6 1.416 110.6 127.0 -0.7030 17 H3O HO E 16 14 7 0.990 107.1 97.5 0.4040 18 C2 CG M 14 7 6 1.539 103.2 35.4 0.2780 19 H2 H1 E 18 14 7 1.099 109.7 124.2 0.0000 20 O2 OS M 18 14 7 1.404 113.7 -150.8 -0.4520 LOOP C1 C2 IMPROPER C2 H1 C1 O4 DONE 0-[BETA-L-ARABINO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 0au.dat 0aU INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.449 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.522 111.1 0.0 0.0000 4 C1 CG M 3 2 1 1.540 111.2 180.0 0.4770 5 H1 H1 E 4 3 2 0.979 106.7 -46.3 0.0000 6 C2 CG M 4 3 2 1.542 106.7 -172.0 0.3280 7 H2 H1 E 6 4 3 0.962 103.9 114.5 0.0000 8 O2 OH S 6 4 3 1.422 114.8 29.5 -0.7210 9 H2O HO E 8 6 4 0.926 115.1 -80.4 0.4170 10 C3 CG M 6 4 3 1.532 104.1 -70.4 0.2150 11 H3 H1 E 10 6 4 0.986 109.8 47.9 0.0000 12 O3 OH S 10 6 4 1.411 114.4 -160.8 -0.7280 13 H3O HO E 12 10 6 0.871 107.9 -130.1 0.4370 14 C4 CG M 10 6 4 1.542 102.2 -24.6 0.3270 15 H4 H1 E 14 10 6 0.940 112.1 -120.5 0.0000 16 O4 OS E 14 10 6 1.427 104.0 3.7 -0.5320 17 C5 CG M 14 10 6 1.514 115.1 145.0 0.2270 18 H51 H1 E 17 14 10 0.938 111.4 45.3 0.0000 19 H52 H1 E 17 14 10 0.918 106.8 -84.2 0.0000 20 O5 OH S 17 14 10 1.429 112.2 158.9 -0.6500 21 H5O HO E 20 17 14 0.849 107.2 106.6 0.3970 LOOP C1 O4 IMPROPER C2 H1 C1 O4 DONE 2-0-[BETA-L-ARABINO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2au.dat 2aU INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.449 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.522 111.1 0.0 0.0000 4 C1 CG M 3 2 1 1.540 111.2 180.0 0.4770 5 H1 H1 E 4 3 2 0.979 106.7 -46.3 0.0000 6 C2 CG M 4 3 2 1.542 106.7 -172.0 0.3280 7 H2 H1 E 6 4 3 0.962 103.9 114.5 0.0000 8 C3 CG 3 6 4 3 1.532 104.1 -70.4 0.2150 9 H3 H1 E 8 6 4 0.986 109.8 47.9 0.0000 10 O3 OH S 8 6 4 1.411 114.4 -160.8 -0.7280 11 H3O HO E 10 8 6 0.871 107.9 -130.1 0.4370 12 C4 CG 3 8 6 4 1.542 102.2 -24.6 0.3270 13 H4 H1 E 12 8 6 0.940 112.1 -120.5 0.0000 14 O4 OS E 12 8 6 1.427 104.0 3.7 -0.5320 15 C5 CG 3 12 8 6 1.514 115.1 145.0 0.2270 16 H51 H1 E 15 12 8 0.938 111.4 45.3 0.0000 17 H52 H1 E 15 12 8 0.918 106.8 -84.2 0.0000 18 O5 OH S 15 12 8 1.429 112.2 158.9 -0.6500 19 H5O HO E 18 15 12 0.849 107.2 106.6 0.3970 20 O2 OS M 6 4 3 1.422 114.8 29.5 -0.4980 LOOP C1 O4 IMPROPER C2 H1 C1 O4 DONE 3-0-[BETA-L-ARABINO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 3au.dat 3aU INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.449 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.522 111.1 0.0 0.0000 4 C1 CG M 3 2 1 1.540 111.2 180.0 0.4770 5 H1 H1 E 4 3 2 0.979 106.7 -46.3 0.0000 6 C2 CG M 4 3 2 1.542 106.7 -172.0 0.3280 7 H2 H1 E 6 4 3 0.962 103.9 114.5 0.0000 8 O2 OH S 6 4 3 1.422 114.8 29.5 -0.7210 9 H2O HO E 8 6 4 0.926 115.1 -80.4 0.4170 10 C3 CG M 6 4 3 1.532 104.1 -70.4 0.2150 11 H3 H1 E 10 6 4 0.986 109.8 47.9 0.0000 12 C4 CG 3 10 6 4 1.542 102.2 -24.6 0.3270 13 H4 H1 E 12 10 6 0.940 112.1 -120.5 0.0000 14 O4 OS E 12 10 6 1.427 104.0 3.7 -0.5320 15 C5 CG 3 12 10 6 1.514 115.1 145.0 0.2270 16 H51 H1 E 15 12 10 0.938 111.4 45.3 0.0000 17 H52 H1 E 15 12 10 0.918 106.8 -84.2 0.0000 18 O5 OH S 15 12 10 1.429 112.2 158.9 -0.6500 19 H5O HO E 18 15 12 0.849 107.2 106.6 0.3970 20 O3 OS M 10 6 4 1.411 114.4 -160.8 -0.4850 LOOP C1 O4 IMPROPER C2 H1 C1 O4 DONE 5-0-[BETA-L-ARABINO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 5au.dat 5aU INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.449 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.522 111.1 0.0 0.0000 4 C1 CG M 3 2 1 1.540 111.2 180.0 0.4770 5 H1 H1 E 4 3 2 0.979 106.7 -46.3 0.0000 6 C2 CG M 4 3 2 1.542 106.7 -172.0 0.3280 7 H2 H1 E 6 4 3 0.962 103.9 114.5 0.0000 8 O2 OH S 6 4 3 1.422 114.8 29.5 -0.7210 9 H2O HO E 8 6 4 0.926 115.1 -80.4 0.4170 10 C3 CG M 6 4 3 1.532 104.1 -70.4 0.2150 11 H3 H1 E 10 6 4 0.986 109.8 47.9 0.0000 12 O3 OH S 10 6 4 1.411 114.4 -160.8 -0.7280 13 H3O HO E 12 10 6 0.871 107.9 -130.1 0.4370 14 C4 CG M 10 6 4 1.542 102.2 -24.6 0.3270 15 H4 H1 E 14 10 6 0.940 112.1 -120.5 0.0000 16 O4 OS E 14 10 6 1.427 104.0 3.7 -0.5320 17 C5 CG M 14 10 6 1.514 115.1 145.0 0.2270 18 H51 H1 E 17 14 10 0.938 111.4 45.3 0.0000 19 H52 H1 E 17 14 10 0.918 106.8 -84.2 0.0000 20 O5 OS M 17 14 10 1.429 112.2 158.9 -0.4470 LOOP C1 O4 IMPROPER C2 H1 C1 O4 DONE 0-bacillosamine (2,4-diacetamido-2,4,6-trideoxyglucos) RESP 0.010 HF/6-31G*//HF/6-31G* 0bc.dat 0BC INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3130 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4890 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.1410 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.0540 10 H61 H1 E 9 7 6 1.092 108.3 180.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -60.0 0.0000 12 H63 H1 E 9 7 6 1.093 108.3 60.0 0.0000 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.5790 14 H4 H1 E 13 7 6 1.100 107.9 66.4 0.0000 15 N4 N B 13 7 6 1.430 109.8 -174.0 -0.8840 16 H4N H E 15 13 7 0.958 109.2 95.4 0.3270 17 C4N C B 15 13 7 1.320 124.9 -96.5 0.7200 18 O4N O E 17 15 13 1.246 121.3 -5.3 -0.6220 19 C4M CG 3 17 15 13 1.495 115.9 178.4 0.0380 20 H41 HC E 19 17 15 1.090 104.4 180.0 0.0000 21 H42 HC E 19 17 15 1.090 115.5 -60.0 0.0000 22 H43 HC E 19 17 15 1.090 112.5 60.0 0.0000 23 C3 CG M 13 7 6 1.519 110.1 -54.4 0.1960 24 H3 H1 E 23 13 7 1.101 108.4 -66.7 0.0000 25 O3 OH S 23 13 7 1.421 108.7 173.5 -0.7170 26 H3O HO E 25 23 13 0.976 108.5 51.3 0.4520 27 C2 CG M 23 13 7 1.529 110.6 52.8 0.3540 28 H2 H1 E 27 23 13 1.105 104.4 63.4 0.0000 29 N2 N B 27 23 13 1.415 109.5 -174.5 -0.6460 30 H2N H E 29 27 23 0.957 110.0 95.4 0.2870 31 C2N C B 29 27 23 1.320 124.9 -96.5 0.5290 32 O2N O E 31 29 27 1.246 121.3 -5.3 -0.5160 33 C2M CG 3 31 29 22 1.495 115.9 178.4 0.0780 34 H21 HC E 33 31 29 1.090 104.4 180.0 0.0000 35 H22 HC E 33 31 29 1.090 115.5 -60.0 0.0000 36 H23 HC E 33 31 29 1.090 112.5 60.0 0.0000 LOOP C2 C1 IMPROPER C2 C2N N2 H2N C4 C4N N4 H4N C2M N2 C2N O2N C4M N4 C4N O4N DONE 3-bacillosamine (2,4-diacetamido-2,4,6-trideoxyglucos) RESP 0.010 HF/6-31G*//HF/6-31G* 3bc.dat 3BC INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3130 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4890 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.1410 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.0540 10 H61 H1 E 9 7 6 1.092 108.3 180.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -60.0 0.0000 12 H63 H1 E 9 7 6 1.093 108.3 60.0 0.0000 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.5790 14 H4 H1 E 13 7 6 1.100 107.9 66.4 0.0000 15 N4 N B 13 7 6 1.430 109.8 -174.0 -0.8840 16 H4N H E 15 13 7 0.958 109.2 95.4 0.3270 17 C4N C B 15 13 7 1.320 124.9 -96.5 0.7200 18 O4N O E 17 15 13 1.246 121.3 -5.3 -0.6220 19 C4M CG 3 17 15 13 1.495 115.9 178.4 0.0380 20 H41 HC E 19 17 15 1.090 104.4 180.0 0.0000 21 H42 HC E 19 17 15 1.090 115.5 -60.0 0.0000 22 H43 HC E 19 17 15 1.090 112.5 60.0 0.0000 23 C3 CG M 13 7 6 1.519 110.1 -54.4 0.1960 24 H3 H1 E 23 13 7 1.101 108.4 -66.7 0.0000 25 C2 CG B 23 13 7 1.529 110.6 52.8 0.3540 26 H2 H1 E 25 23 13 1.105 104.4 63.4 0.0000 27 N2 N B 25 23 13 1.415 109.5 -174.5 -0.6460 28 H2N H E 27 25 23 0.957 110.0 95.4 0.2870 29 C2N C B 27 25 23 1.320 124.9 -96.5 0.5290 30 O2N O E 29 27 25 1.246 121.3 -5.3 -0.5160 31 C2M CG 3 29 27 25 1.495 115.9 178.4 0.0780 32 H21 HC E 31 29 27 1.090 104.4 180.0 0.0000 33 H22 HC E 31 29 27 1.090 115.5 -60.0 0.0000 34 H23 HC E 31 29 27 1.090 112.5 60.0 0.0000 35 O3 OS M 23 13 7 1.421 108.7 173.5 -0.4590 LOOP C2 C1 IMPROPER C2 C2N N2 H2N C4 C4N N4 H4N C2M N2 C2N O2N C4M N4 C4N O4N DONE Ca2+ ca.dat CA2 INT 0 CORRECT OMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.000 90.0 0.0 0.0 4 CA2 C0 M 3 2 1 1.000 90.0 180.0 2.000 DONE 0-[ALPHA-D-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 0ca.dat 0CA INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 60.0 0.3450 5 C1 CG 3 4 3 2 1.502 110.7 -56.2 0.3860 6 H11 H1 E 5 4 3 1.092 108.3 57.1 0.0000 7 H12 H1 E 5 4 3 1.093 108.8 -54.9 0.0000 8 O1 OH S 5 4 3 1.413 112.7 178.9 -0.6960 9 H1O HO E 8 5 4 0.955 108.1 96.0 0.4020 10 C3 CG M 4 3 2 1.524 107.4 -177.7 0.2470 11 H3 H1 E 10 4 3 1.105 108.8 52.1 0.0000 12 O3 OH S 10 4 3 1.415 106.3 171.5 -0.6550 13 H3O HO E 12 10 4 0.957 110.0 167.9 0.4060 14 C4 CG M 10 4 3 1.529 110.3 -67.6 0.3670 15 H4 H1 E 14 10 4 1.101 109.0 -173.3 0.0000 16 O4 OH S 14 10 4 1.411 109.9 65.8 -0.7200 17 H4O HO E 16 14 10 0.956 108.5 114.3 0.3940 18 C5 CG M 14 10 4 1.529 110.6 -53.3 0.1950 19 H5 H1 E 18 14 10 1.100 109.6 -68.1 0.0000 20 O5 OH S 18 14 10 1.410 109.6 171.4 -0.7090 21 H5O HO E 20 18 14 0.958 109.2 115.2 0.4150 22 C6 CG M 18 14 10 1.528 110.1 52.8 0.4370 23 H6A H1 E 22 18 14 1.105 108.8 65.6 0.0000 24 H6E H1 E 22 18 14 1.105 110.8 -174.2 0.0000 25 O6 OS E 22 18 14 1.508 113.3 -54.4 -0.6200 LOOP O6 C2 DONE 1-[ALPHA-D-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1ca.dat 1CA CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 60.0 0.3450 5 C3 CG 3 4 3 2 1.524 107.4 -177.7 0.2470 6 H3 H1 E 5 4 3 1.105 108.8 52.1 0.0000 7 O3 OH S 5 4 3 1.415 106.3 171.5 -0.6550 8 H3O HO E 7 5 4 0.957 110.0 167.9 0.4060 9 C4 CG 3 5 4 3 1.529 110.3 -67.6 0.3670 10 H4 H1 E 9 5 4 1.101 109.0 -173.3 0.0000 11 O4 OH S 9 5 4 1.411 109.9 65.8 -0.7200 12 H4O HO E 11 9 5 0.956 108.5 114.3 0.3940 13 C5 CG 3 9 5 4 1.529 110.6 -53.3 0.1950 14 H5 H1 E 13 9 5 1.100 109.6 -68.1 0.0000 15 O5 OH S 13 9 5 1.410 109.6 171.4 -0.7090 16 H5O HO E 15 13 9 0.958 109.2 115.2 0.4150 17 C6 CG 3 13 9 5 1.528 110.1 52.8 0.4370 18 H6A H1 E 17 13 9 1.105 108.8 65.6 0.0000 19 H6E H1 E 17 13 9 1.105 110.8 -174.2 0.0000 20 O6 OS E 17 13 9 1.508 113.3 -54.4 -0.6200 21 C1 CG M 4 3 2 1.502 110.7 -56.2 0.3860 22 H11 H1 E 21 4 3 1.092 108.3 57.1 0.0000 23 H12 H1 E 21 4 3 1.093 108.8 -54.9 0.0000 24 O1 OS M 21 4 3 1.413 112.7 178.9 -0.4880 LOOP O6 C2 DONE 3-0-[ALPHA-D-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 3ca.dat 3CA CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 60.0 0.3450 5 C1 CG 3 4 3 2 1.502 110.7 -56.2 0.3860 6 H11 H1 E 5 4 3 1.092 108.3 57.1 0.0000 7 H12 H1 E 5 4 3 1.093 108.8 -54.9 0.0000 8 O1 OH S 5 4 3 1.413 112.7 178.9 -0.6960 9 H1O HO E 8 5 4 0.955 108.1 96.0 0.4020 10 C3 CG M 4 3 2 1.524 107.4 -177.7 0.2470 11 H3 H1 E 10 4 3 1.105 108.8 52.1 0.0000 12 C4 CG 3 10 4 3 1.529 110.3 -67.6 0.3670 13 H4 H1 E 12 10 4 1.101 109.0 -173.3 0.0000 14 O4 OH S 12 10 4 1.411 109.9 65.8 -0.7200 15 H4O HO E 14 12 10 0.956 108.5 114.3 0.3940 16 C5 CG 3 12 10 4 1.529 110.6 -53.3 0.1950 17 H5 H1 E 16 12 10 1.100 109.6 -68.1 0.0000 18 O5 OH S 16 12 10 1.410 109.6 171.4 -0.7090 19 H5O HO E 18 16 12 0.958 109.2 115.2 0.4150 20 C6 CG 3 16 12 10 1.528 110.1 52.8 0.4370 21 H6A H1 E 20 16 12 1.105 108.8 65.6 0.0000 22 H6E H1 E 20 16 12 1.105 110.8 -174.2 0.0000 23 O6 OS E 20 16 12 1.508 113.3 -54.4 -0.6200 24 O3 OS M 10 4 3 1.415 106.3 171.5 -0.4430 LOOP O6 C2 DONE 4-0-[ALPHA-D-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 4ca.dat 4CA CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 60.0 0.3450 5 C1 CG 3 4 3 2 1.502 110.7 -56.2 0.3860 6 H11 H1 E 5 4 3 1.092 108.3 57.1 0.0000 7 H12 H1 E 5 4 3 1.093 108.8 -54.9 0.0000 8 O1 OH S 5 4 3 1.413 112.7 178.9 -0.6960 9 H1O HO E 8 5 4 0.955 108.1 96.0 0.4020 10 C3 CG M 4 3 2 1.524 107.4 -177.7 0.2470 11 H3 H1 E 10 4 3 1.105 108.8 52.1 0.0000 12 O3 OH S 10 4 3 1.415 106.3 171.5 -0.6550 13 H3O HO E 12 10 4 0.957 110.0 167.9 0.4060 14 C4 CG M 10 4 3 1.529 110.3 -67.6 0.3670 15 H4 H1 E 14 10 4 1.101 109.0 -173.3 0.0000 16 C5 CG 3 14 10 4 1.529 110.6 -53.3 0.1950 17 H5 H1 E 16 14 10 1.100 109.6 -68.1 0.0000 18 O5 OH S 16 14 10 1.410 109.6 171.4 -0.7090 19 H5O HO E 18 16 14 0.958 109.2 115.2 0.4150 20 C6 CG 3 16 14 10 1.528 110.1 52.8 0.4370 21 H6A H1 E 20 16 14 1.105 108.8 65.6 0.0000 22 H6E H1 E 20 16 14 1.105 110.8 -174.2 0.0000 23 O6 OS E 20 16 14 1.508 113.3 -54.4 -0.6200 24 O4 OS M 14 10 4 1.411 109.9 65.8 -0.5200 LOOP O6 C2 DONE 5-0-[ALPHA-D-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 5ca.dat 5CA CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 60.0 0.3450 5 C1 CG 3 4 3 2 1.502 110.7 -56.2 0.3860 6 H11 H1 E 5 4 3 1.092 108.3 57.1 0.0000 7 H12 H1 E 5 4 3 1.093 108.8 -54.9 0.0000 8 O1 OH S 5 4 3 1.413 112.7 178.9 -0.6960 9 H1O HO E 8 5 4 0.955 108.1 96.0 0.4020 10 C3 CG M 4 3 2 1.524 107.4 -177.7 0.2470 11 H3 H1 E 10 4 3 1.105 108.8 52.1 0.0000 12 O3 OH S 10 4 3 1.415 106.3 171.5 -0.6550 13 H3O HO E 12 10 4 0.957 110.0 167.9 0.4060 14 C4 CG M 10 4 3 1.529 110.3 -67.6 0.3670 15 H4 H1 E 14 10 4 1.101 109.0 -173.3 0.0000 16 O4 OH S 14 10 4 1.411 109.9 65.8 -0.7200 17 H4O HO E 16 14 10 0.956 108.5 114.3 0.3940 18 C5 CG M 14 10 4 1.529 110.6 -53.3 0.1950 19 H5 H1 E 18 14 10 1.100 109.6 -68.1 0.0000 20 C6 CG 3 18 14 10 1.528 110.1 52.8 0.4370 21 H6A H1 E 20 18 14 1.105 108.8 65.6 0.0000 22 H6E H1 E 20 18 14 1.105 110.8 -174.2 0.0000 23 O6 OS E 20 18 14 1.508 113.3 -54.4 -0.6200 24 O5 OS M 18 14 10 1.410 109.6 171.4 -0.4880 LOOP O6 C2 DONE 0-[BETA-D-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 0cb.dat 0CB INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 60.0 0.2440 5 C1 CG 3 4 3 2 1.553 110.7 -56.2 0.2970 6 H11 H1 E 5 4 3 1.089 107.5 57.1 0.0000 7 H12 H1 E 5 4 3 1.080 108.3 -54.9 0.0000 8 O1 OH S 5 4 3 1.388 114.9 178.9 -0.6690 9 H1O HO E 8 5 4 0.948 108.9 149.8 0.4010 10 O6 OS M 4 3 2 1.381 107.4 67.4 -0.4600 11 C6 CG M 10 4 3 1.411 117.0 -52.8 0.3650 12 H6A H1 E 11 10 4 1.086 110.7 -65.3 0.0000 13 H6E H1 E 11 10 4 1.079 106.2 177.7 0.0000 14 C5 CG M 11 10 4 1.522 111.5 59.3 0.1950 15 H5 H1 E 14 11 10 1.082 108.8 65.2 0.0000 16 O5 OH S 14 11 10 1.396 110.4 -177.1 -0.6840 17 H5O HO E 16 14 11 0.950 107.8 83.7 0.4150 18 C4 CG M 14 11 10 1.528 110.3 -54.4 0.3440 19 H4 H1 E 18 14 11 1.085 108.8 171.2 0.0000 20 O4 OH S 18 14 11 1.405 110.3 -73.0 -0.6980 21 H4O HO E 20 18 14 0.950 109.1 -111.5 0.4170 22 C3 CG M 18 14 11 1.532 110.4 53.4 0.3170 23 H3 H1 E 22 18 14 1.085 109.4 -168.6 0.0000 24 O3 OH S 22 18 14 1.408 109.7 70.1 -0.6970 25 H3O HO E 24 22 18 0.948 110.0 68.2 0.4070 LOOP C3 C2 DONE 1-[BETA-D-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1cb.dat 1CB CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 60.0 0.2440 5 O6 OS S 4 3 2 1.381 107.4 67.4 -0.4600 6 C6 CG 3 5 4 3 1.411 117.0 -52.8 0.3650 7 H6A H1 E 6 5 4 1.086 110.7 -65.3 0.0000 8 H6E H1 E 6 5 4 1.079 106.2 177.7 0.0000 9 C5 CG 3 6 5 4 1.522 111.5 59.3 0.1950 10 H5 H1 E 9 6 5 1.082 108.8 65.2 0.0000 11 O5 OH S 9 6 5 1.396 110.4 -177.1 -0.6840 12 H5O HO E 11 9 6 0.950 107.8 83.7 0.4150 13 C4 CG 3 9 6 5 1.528 110.3 -54.4 0.3440 14 H4 H1 E 13 9 6 1.085 108.8 171.2 0.0000 15 O4 OH S 13 9 6 1.405 110.3 -73.0 -0.6980 16 H4O HO E 15 13 9 0.950 109.1 -111.5 0.4170 17 C3 CG B 13 9 6 1.532 110.4 53.4 0.3170 18 H3 H1 E 17 13 9 1.085 109.4 -168.6 0.0000 19 O3 OH S 17 13 9 1.408 109.7 70.1 -0.6970 20 H3O HO E 19 17 13 0.948 110.0 68.2 0.4070 21 C1 CG M 4 3 2 1.553 110.7 -56.2 0.2970 22 H11 H1 E 21 4 3 1.089 107.5 57.1 0.0000 23 H12 H1 E 21 4 3 1.080 108.3 -54.9 0.0000 24 O1 OS M 21 4 3 1.388 114.9 178.9 -0.4620 LOOP C3 C2 DONE 5-0-[BETA-D-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 5cb.dat 5CB CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 60.0 0.2440 5 C1 CG 3 4 3 2 1.553 110.7 -56.2 0.2970 6 H11 H1 E 5 4 3 1.089 107.5 57.1 0.0000 7 H12 H1 E 5 4 3 1.080 108.3 -54.9 0.0000 8 O1 OH S 5 4 3 1.388 114.9 178.9 -0.6690 9 H1O HO E 8 5 4 0.948 108.9 149.8 0.4010 10 O6 OS M 4 3 2 1.381 107.4 67.4 -0.4600 11 C6 CG M 10 4 3 1.411 117.0 -52.8 0.3650 12 H6A H1 E 11 10 4 1.086 110.7 -65.3 0.0000 13 H6E H1 E 11 10 4 1.079 106.2 177.7 0.0000 14 C5 CG M 11 10 4 1.522 111.5 59.3 0.1950 15 H5 H1 E 14 11 10 1.082 108.8 65.2 0.0000 16 C4 CG 3 14 11 10 1.528 110.3 -54.4 0.3440 17 H4 H1 E 16 14 11 1.085 108.8 171.2 0.0000 18 O4 OH S 16 14 11 1.405 110.3 -73.0 -0.6980 19 H4O HO E 18 16 14 0.950 109.1 -111.5 0.4170 20 C3 CG B 16 14 11 1.532 110.4 53.4 0.3170 21 H3 H1 E 20 16 14 1.085 109.4 -168.6 0.0000 22 O3 OH S 20 16 14 1.408 109.7 70.1 -0.6970 23 H3O HO E 22 20 16 0.948 110.0 68.2 0.4070 24 O5 OS M 14 11 10 1.396 110.4 -177.1 -0.4630 LOOP C3 C2 DONE 4-0-[BETA-D-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 4cb.dat 4CB CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 60.0 0.2440 5 C1 CG 3 4 3 2 1.553 110.7 -56.2 0.2970 6 H11 H1 E 5 4 3 1.089 107.5 57.1 0.0000 7 H12 H1 E 5 4 3 1.080 108.3 -54.9 0.0000 8 O1 OH S 5 4 3 1.388 114.9 178.9 -0.6690 9 H1O HO E 8 5 4 0.948 108.9 149.8 0.4010 10 O6 OS M 4 3 2 1.381 107.4 67.4 -0.4600 11 C6 CG M 10 4 3 1.411 117.0 -52.8 0.3650 12 H6A H1 E 11 10 4 1.086 110.7 -65.3 0.0000 13 H6E H1 E 11 10 4 1.079 106.2 177.7 0.0000 14 C5 CG M 11 10 4 1.522 111.5 59.3 0.1950 15 H5 H1 E 14 11 10 1.082 108.8 65.2 0.0000 16 O5 OH S 14 11 10 1.396 110.4 -177.1 -0.6840 17 H5O HO E 16 14 11 0.950 107.8 83.7 0.4150 18 C4 CG M 14 11 10 1.528 110.3 -54.4 0.3440 19 H4 H1 E 18 14 11 1.085 108.8 171.2 0.0000 20 C3 CG B 18 14 11 1.532 110.4 53.4 0.3170 21 H3 H1 E 20 18 14 1.085 109.4 -168.6 0.0000 22 O3 OH S 20 18 14 1.408 109.7 70.1 -0.6970 23 H3O HO E 22 20 18 0.948 110.0 68.2 0.4070 24 O4 OS M 18 14 11 1.405 110.3 -73.0 -0.4750 LOOP C3 C2 DONE 3-0-[BETA-D-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 3cb.dat 3CB CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 60.0 0.2440 5 C1 CG 3 4 3 2 1.553 110.7 -56.2 0.2970 6 H11 H1 E 5 4 3 1.089 107.5 57.1 0.0000 7 H12 H1 E 5 4 3 1.080 108.3 -54.9 0.0000 8 O1 OH S 5 4 3 1.388 114.9 178.9 -0.6690 9 H1O HO E 8 5 4 0.948 108.9 149.8 0.4010 10 O6 OS M 4 3 2 1.381 107.4 67.4 -0.4600 11 C6 CG M 10 4 3 1.411 117.0 -52.8 0.3650 12 H6A H1 E 11 10 4 1.086 110.7 -65.3 0.0000 13 H6E H1 E 11 10 4 1.079 106.2 177.7 0.0000 14 C5 CG M 11 10 4 1.522 111.5 59.3 0.1950 15 H5 H1 E 14 11 10 1.082 108.8 65.2 0.0000 16 O5 OH S 14 11 10 1.396 110.4 -177.1 -0.6840 17 H5O HO E 16 14 11 0.950 107.8 83.7 0.4150 18 C4 CG M 14 11 10 1.528 110.3 -54.4 0.3440 19 H4 H1 E 18 14 11 1.085 108.8 171.2 0.0000 20 O4 OH S 18 14 11 1.405 110.3 -73.0 -0.6980 21 H4O HO E 20 18 14 0.950 109.1 -111.5 0.4170 22 C3 CG M 18 14 11 1.532 110.4 53.4 0.3170 23 H3 H1 E 22 18 14 1.085 109.4 -168.6 0.0000 24 O3 OS M 22 18 14 1.408 109.7 70.1 -0.4840 LOOP C3 C2 DONE 0-[ALPHA-D-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 0cd.dat 0CD INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 60.0 0.2840 5 C1 CG 3 4 3 2 1.502 107.7 -56.2 0.3700 6 H11 H1 E 5 4 3 1.092 108.3 57.1 0.0000 7 H12 H1 E 5 4 3 1.093 108.8 -54.9 0.0000 8 O1 OH S 5 4 3 1.413 112.7 178.9 -0.6880 9 H1O HO E 8 5 4 0.955 108.1 60.0 0.4140 10 C3 CG M 4 3 2 1.524 102.4 -177.7 0.2820 11 H3 H1 E 10 4 3 1.105 108.8 52.1 0.0000 12 O3 OH S 10 4 3 1.415 106.3 171.5 -0.7160 13 H3O HO E 12 10 4 0.957 117.0 167.9 0.4320 14 C4 CG M 10 4 3 1.529 102.3 -67.6 0.3320 15 H4 H1 E 14 10 4 1.101 109.0 154.8 0.0000 16 O4 OH S 14 10 4 1.411 106.9 63.3 -0.7840 17 H4O HO E 16 14 10 0.956 118.5 -70.1 0.4440 18 C5 CG M 14 10 4 1.529 104.6 -43.3 0.3090 19 H5 H1 E 18 14 10 1.100 109.6 129.4 0.0000 20 O5 OS E 18 14 10 1.410 102.6 27.4 -0.4980 21 C6 CG 3 18 14 10 1.502 115.7 -56.2 0.2650 22 H61 H1 E 21 18 14 1.092 109.3 -61.8 0.0000 23 H62 H1 E 21 18 14 1.093 109.8 78.8 0.0000 24 O6 OH S 21 18 14 1.413 112.7 178.9 -0.6640 25 H6O HO E 24 21 18 0.955 109.1 60.0 0.4120 LOOP O5 C2 DONE 1-[ALPHA-D-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1cd.dat 1CD INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 60.0 0.2840 5 C1 CG 3 4 3 2 1.502 107.7 -56.2 0.3700 6 H11 H1 E 5 4 3 1.092 108.3 57.1 0.0000 7 H12 H1 E 5 4 3 1.093 108.8 -54.9 0.0000 8 C3 CG 3 4 3 2 1.524 102.4 -177.7 0.2820 9 H3 H1 E 8 4 3 1.105 108.8 52.1 0.0000 10 O3 OH S 8 4 3 1.415 106.3 171.5 -0.7160 11 H3O HO E 10 8 4 0.957 117.0 167.9 0.4320 12 C4 CG 3 8 4 3 1.529 102.3 -67.6 0.3320 13 H4 H1 E 12 8 4 1.101 109.0 154.8 0.0000 14 O4 OH S 12 8 4 1.411 106.9 63.3 -0.7840 15 H4O HO E 14 12 8 0.956 118.5 -70.1 0.4440 16 C5 CG 3 12 8 4 1.529 104.6 -43.3 0.3090 17 H5 H1 E 16 12 8 1.100 109.6 129.4 0.0000 18 O5 OS E 16 12 8 1.410 102.6 27.4 -0.4980 19 C6 CG 3 16 12 8 1.502 115.7 -56.2 0.2650 20 H61 H1 E 19 16 12 1.092 109.3 -61.8 0.0000 21 H62 H1 E 19 16 12 1.093 109.8 78.8 0.0000 22 O6 OH S 19 16 12 1.413 112.7 178.9 -0.6640 23 H6O HO E 22 19 16 0.955 109.1 60.0 0.4120 24 O1 OS M 5 4 3 1.413 112.7 178.9 -0.4680 LOOP O5 C2 DONE 2-[ALPHA-D-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2cd.dat 2CD INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C2 CG M 4 2 1 1.400 113.9 60.0 0.2840 6 C1 CG 3 5 4 2 1.502 107.7 -56.2 0.3700 7 H11 H1 E 6 5 4 1.092 108.3 57.1 0.0000 8 H12 H1 E 6 5 4 1.093 108.8 -54.9 0.0000 9 O1 OH S 6 5 4 1.413 112.7 178.9 -0.6880 10 H1O HO E 9 6 5 0.955 108.1 60.0 0.4140 11 C3 CG M 5 4 2 1.524 102.4 -177.7 0.2820 12 H3 H1 E 11 5 4 1.105 108.8 52.1 0.0000 13 O3 OH S 11 5 4 1.415 106.3 171.5 -0.7160 14 H3O HO E 13 11 5 0.957 117.0 167.9 0.4320 15 C4 CG M 11 5 4 1.529 102.3 -67.6 0.3320 16 H4 H1 E 15 11 5 1.101 109.0 154.8 0.0000 17 O4 OH S 15 11 5 1.411 106.9 63.3 -0.7840 18 H4O HO E 17 15 11 0.956 118.5 -70.1 0.4440 19 C5 CG M 15 11 5 1.529 104.6 -43.3 0.3090 20 H5 H1 E 19 15 11 1.100 109.6 129.4 0.0000 21 O5 OS E 19 15 11 1.410 102.6 27.4 -0.4980 22 C6 CG 3 19 15 11 1.502 115.7 -56.2 0.2650 23 H61 H1 E 22 19 15 1.092 109.3 -61.8 0.0000 24 H62 H1 E 22 19 15 1.093 109.8 78.8 0.0000 25 O6 OH S 22 19 15 1.413 112.7 178.9 -0.6640 26 H6O HO E 25 22 19 0.955 109.1 60.0 0.4120 LOOP O5 C2 DONE 3-0-[ALPHA-D-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 3cd.dat 3CD INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 60.0 0.2840 5 C1 CG 3 4 3 2 1.502 107.7 -56.2 0.3700 6 H11 H1 E 5 4 3 1.092 108.3 57.1 0.0000 7 H12 H1 E 5 4 3 1.093 108.8 -54.9 0.0000 8 O1 OH S 5 4 3 1.413 112.7 178.9 -0.6880 9 H1O HO E 8 5 4 0.955 108.1 60.0 0.4140 10 C3 CG M 4 3 2 1.524 102.4 -177.7 0.2820 11 H3 H1 E 10 4 3 1.105 108.8 52.1 0.0000 12 C4 CG 3 10 4 3 1.529 102.3 -67.6 0.3320 13 H4 H1 E 12 10 4 1.101 109.0 154.8 0.0000 14 O4 OH S 12 10 4 1.411 106.9 63.3 -0.7840 15 H4O HO E 14 12 10 0.956 118.5 -70.1 0.4440 16 C5 CG 3 12 10 4 1.529 104.6 -43.3 0.3090 17 H5 H1 E 16 12 10 1.100 109.6 129.4 0.0000 18 O5 OS E 16 12 10 1.410 102.6 27.4 -0.4980 19 C6 CG 3 16 12 10 1.502 115.7 -56.2 0.2650 20 H61 H1 E 19 16 12 1.092 109.3 -61.8 0.0000 21 H62 H1 E 19 16 12 1.093 109.8 78.8 0.0000 22 O6 OH S 19 16 12 1.413 112.7 178.9 -0.6640 23 H6O HO E 22 19 16 0.955 109.1 60.0 0.4120 24 O3 OS M 10 4 3 1.415 106.3 171.5 -0.4780 LOOP O5 C2 DONE 4-0-[ALPHA-D-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 4cd.dat 4CD INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 60.0 0.2840 5 C1 CG 3 4 3 2 1.502 107.7 -56.2 0.3700 6 H11 H1 E 5 4 3 1.092 108.3 57.1 0.0000 7 H12 H1 E 5 4 3 1.093 108.8 -54.9 0.0000 8 O1 OH S 5 4 3 1.413 112.7 178.9 -0.6880 9 H1O HO E 8 5 4 0.955 108.1 60.0 0.4140 10 C3 CG M 4 3 2 1.524 102.4 -177.7 0.2820 11 H3 H1 E 10 4 3 1.105 108.8 52.1 0.0000 12 O3 OH S 10 4 3 1.415 106.3 171.5 -0.7160 13 H3O HO E 12 10 4 0.957 117.0 167.9 0.4320 14 C4 CG M 10 4 3 1.529 102.3 -67.6 0.3320 15 H4 H1 E 14 10 4 1.101 109.0 154.8 0.0000 16 C5 CG 3 14 10 4 1.529 104.6 -43.3 0.3090 17 H5 H1 E 16 14 10 1.100 109.6 129.4 0.0000 18 O5 OS E 16 14 10 1.410 102.6 27.4 -0.4980 19 C6 CG 3 16 14 10 1.502 115.7 -56.2 0.2650 20 H61 H1 E 19 16 14 1.092 109.3 -61.8 0.0000 21 H62 H1 E 19 16 14 1.093 109.8 78.8 0.0000 22 O6 OH S 19 16 14 1.413 112.7 178.9 -0.6640 23 H6O HO E 22 19 16 0.955 109.1 60.0 0.4120 24 O4 OS M 14 10 4 1.411 106.9 63.3 -0.5340 LOOP O5 C2 DONE 6-0-[ALPHA-D-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 6cd.dat 6CD INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 60.0 0.2840 5 C1 CG 3 4 3 2 1.502 107.7 -56.2 0.3700 6 H11 H1 E 5 4 3 1.092 108.3 57.1 0.0000 7 H12 H1 E 5 4 3 1.093 108.8 -54.9 0.0000 8 O1 OH S 5 4 3 1.413 112.7 178.9 -0.6880 9 H1O HO E 8 5 4 0.955 108.1 60.0 0.4140 10 C3 CG M 4 3 2 1.524 102.4 -177.7 0.2820 11 H3 H1 E 10 4 3 1.105 108.8 52.1 0.0000 12 O3 OH S 10 4 3 1.415 106.3 171.5 -0.7160 13 H3O HO E 12 10 4 0.957 117.0 167.9 0.4320 14 C4 CG M 10 4 3 1.529 102.3 -67.6 0.3320 15 H4 H1 E 14 10 4 1.101 109.0 154.8 0.0000 16 O4 OH S 14 10 4 1.411 106.9 63.3 -0.7840 17 H4O HO E 16 14 10 0.956 118.5 -70.1 0.4440 18 C5 CG M 14 10 4 1.529 104.6 -43.3 0.3090 19 H5 H1 E 18 14 10 1.100 109.6 129.4 0.0000 20 O5 OS E 18 14 10 1.410 102.6 27.4 -0.4980 21 C6 CG 3 18 14 10 1.502 115.7 -56.2 0.2650 22 H61 H1 E 21 18 14 1.092 109.3 -61.8 0.0000 23 H62 H1 E 21 18 14 1.093 109.8 78.8 0.0000 24 O6 OS M 21 18 14 1.413 112.7 178.9 -0.4460 LOOP O5 C2 DONE 0-[BETA-D-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 0cu.dat 0CU INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 60.0 0.2390 5 C1 CG 3 4 3 2 1.553 110.7 -56.2 0.2870 6 H11 H1 E 5 4 3 1.089 107.5 57.1 0.0000 7 H12 H1 E 5 4 3 1.080 108.3 -54.9 0.0000 8 O1 OH S 5 4 3 1.388 114.9 178.9 -0.6240 9 H1O HO E 8 5 4 0.948 108.9 149.8 0.4010 10 O5 OS M 4 3 2 1.381 112.4 67.4 -0.4490 11 C5 CG M 10 4 3 1.411 104.0 -52.8 0.3100 12 H5 H1 E 11 10 4 1.086 110.7 -111.3 0.0000 13 C6 CG 3 11 10 4 1.522 114.5 127.3 0.2720 14 H6A H1 E 13 11 10 1.079 106.2 177.7 0.0000 15 H6E H1 E 13 11 10 1.082 108.8 -65.2 0.0000 16 O6 OH S 13 11 10 1.396 110.4 59.1 -0.6520 17 H6O HO E 16 13 11 0.950 107.8 83.7 0.3970 18 C4 CG M 11 10 4 1.528 104.3 7.4 0.2930 19 H4 H1 E 18 11 10 1.085 108.8 171.2 0.0000 20 O4 OH S 18 11 10 1.405 110.3 -73.0 -0.7630 21 H4O HO E 20 18 11 0.950 109.1 -111.5 0.4310 22 C3 CG M 18 11 10 1.532 100.4 28.4 0.3330 23 H3 H1 E 22 18 11 1.085 109.4 -168.6 0.0000 24 O3 OH S 22 18 11 1.408 109.7 70.1 -0.6910 25 H3O HO E 24 22 18 0.948 110.0 68.2 0.4100 LOOP C3 C2 DONE 1-0-[BETA-D-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1cu.dat 1CU INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 60.0 0.2390 5 C1 CG 3 4 3 2 1.553 110.7 -56.2 0.2870 6 H11 H1 E 5 4 3 1.089 107.5 57.1 0.0000 7 H12 H1 E 5 4 3 1.080 108.3 -54.9 0.0000 8 O5 OS S 4 3 2 1.381 112.4 67.4 -0.4490 9 C5 CG 3 8 4 3 1.411 104.0 -52.8 0.3100 10 H5 H1 E 9 8 4 1.086 110.7 -111.3 0.0000 11 C6 CG 3 9 8 4 1.522 114.5 127.3 0.2720 12 H6A H1 E 11 9 8 1.079 106.2 177.7 0.0000 13 H6E H1 E 11 9 8 1.082 108.8 -65.2 0.0000 14 O6 OH S 11 9 8 1.396 110.4 59.1 -0.6520 15 H6O HO E 14 11 9 0.950 107.8 83.7 0.3970 16 C4 CG 3 9 8 4 1.528 104.3 7.4 0.2930 17 H4 H1 E 16 9 8 1.085 108.8 171.2 0.0000 18 O4 OH S 16 9 8 1.405 110.3 -73.0 -0.7630 19 H4O HO E 18 16 9 0.950 109.1 -111.5 0.4310 20 C3 CG 3 16 9 8 1.532 100.4 28.4 0.3330 21 H3 H1 E 20 16 9 1.085 109.4 -168.6 0.0000 22 O3 OH S 20 16 9 1.408 109.7 70.1 -0.6910 23 H3O HO E 22 20 16 0.948 110.0 68.2 0.4100 24 O1 OS M 5 4 3 1.388 114.9 178.9 -0.4170 LOOP C3 C2 DONE 2-[BETA-D-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2cu.dat 2CU INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C2 CG M 4 3 2 1.400 113.9 60.0 0.2390 6 C1 CG 3 5 4 3 1.553 110.7 -56.2 0.2870 7 H11 H1 E 6 5 4 1.089 107.5 57.1 0.0000 8 H12 H1 E 6 5 4 1.080 108.3 -54.9 0.0000 9 O1 OH S 6 5 4 1.388 114.9 178.9 -0.6240 10 H1O HO E 9 6 5 0.948 108.9 149.8 0.4010 11 O5 OS M 5 4 3 1.381 112.4 67.4 -0.4490 12 C5 CG M 11 5 4 1.411 104.0 -52.8 0.3100 13 H5 H1 E 12 11 5 1.086 110.7 -111.3 0.0000 14 C6 CG 3 12 11 5 1.522 114.5 127.3 0.2720 15 H6A H1 E 14 12 11 1.079 106.2 177.7 0.0000 16 H6E H1 E 14 12 11 1.082 108.8 -65.2 0.0000 17 O6 OH S 14 12 11 1.396 110.4 59.1 -0.6520 18 H6O HO E 17 14 12 0.950 107.8 83.7 0.3970 19 C4 CG M 12 11 5 1.528 104.3 7.4 0.2930 20 H4 H1 E 19 12 11 1.085 108.8 171.2 0.0000 21 O4 OH S 19 12 11 1.405 110.3 -73.0 -0.7630 22 H4O HO E 21 19 12 0.950 109.1 -111.5 0.4310 23 C3 CG M 19 12 11 1.532 100.4 28.4 0.3330 24 H3 H1 E 23 19 12 1.085 109.4 -168.6 0.0000 25 O3 OH S 23 19 12 1.408 109.7 70.1 -0.6910 26 H3O HO E 25 23 19 0.948 110.0 68.2 0.4100 LOOP C3 C2 DONE 6-0-[BETA-D-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 6cu.dat 6CU INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 60.0 0.2390 5 C1 CG 3 4 3 2 1.553 110.7 -56.2 0.2870 6 H11 H1 E 5 4 3 1.089 107.5 57.1 0.0000 7 H12 H1 E 5 4 3 1.080 108.3 -54.9 0.0000 8 O1 OH S 5 4 3 1.388 114.9 178.9 -0.6240 9 H1O HO E 8 5 4 0.948 108.9 149.8 0.4010 10 O5 OS M 4 3 2 1.381 112.4 67.4 -0.4490 11 C5 CG M 10 4 3 1.411 104.0 -52.8 0.3100 12 H5 H1 E 11 10 4 1.086 110.7 -111.3 0.0000 13 C6 CG 3 11 10 4 1.522 114.5 127.3 0.2720 14 H6A H1 E 13 11 10 1.079 106.2 177.7 0.0000 15 H6E H1 E 13 11 10 1.082 108.8 -65.2 0.0000 16 C4 CG 3 11 10 4 1.528 104.3 7.4 0.2930 17 H4 H1 E 16 11 10 1.085 108.8 171.2 0.0000 18 O4 OH S 16 11 10 1.405 110.3 -73.0 -0.7630 19 H4O HO E 18 16 11 0.950 109.1 -111.5 0.4310 20 C3 CG 3 16 11 10 1.532 100.4 28.4 0.3330 21 H3 H1 E 20 16 11 1.085 109.4 -168.6 0.0000 22 O3 OH S 20 16 11 1.408 109.7 70.1 -0.6910 23 H3O HO E 22 20 16 0.948 110.0 68.2 0.4100 24 O6 OS M 13 11 10 1.396 110.4 59.1 -0.4490 LOOP C3 C2 DONE 4-0-[BETA-D-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 4cu.dat 4CU INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 60.0 0.2390 5 C1 CG 3 4 3 2 1.553 110.7 -56.2 0.2870 6 H11 H1 E 5 4 3 1.089 107.5 57.1 0.0000 7 H12 H1 E 5 4 3 1.080 108.3 -54.9 0.0000 8 O1 OH S 5 4 3 1.388 114.9 178.9 -0.6240 9 H1O HO E 8 5 4 0.948 108.9 149.8 0.4010 10 O5 OS M 4 3 2 1.381 112.4 67.4 -0.4490 11 C5 CG M 10 4 3 1.411 104.0 -52.8 0.3100 12 H5 H1 E 11 10 4 1.086 110.7 -111.3 0.0000 13 C6 CG 3 11 10 4 1.522 114.5 127.3 0.2720 14 H6A H1 E 13 11 10 1.079 106.2 177.7 0.0000 15 H6E H1 E 13 11 10 1.082 108.8 -65.2 0.0000 16 O6 OH S 13 11 10 1.396 110.4 59.1 -0.6520 17 H6O HO E 16 13 11 0.950 107.8 83.7 0.3970 18 C4 CG M 11 10 4 1.528 104.3 7.4 0.2930 19 H4 H1 E 18 11 10 1.085 108.8 171.2 0.0000 20 C3 CG 3 18 11 10 1.532 100.4 28.4 0.3330 21 H3 H1 E 20 18 11 1.085 109.4 -168.6 0.0000 22 O3 OH S 20 18 11 1.408 109.7 70.1 -0.6910 23 H3O HO E 22 20 18 0.948 110.0 68.2 0.4100 24 O4 OS M 18 11 10 1.405 110.3 -73.0 -0.5260 LOOP C3 C2 DONE 3-0-[BETA-D-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 3cu.dat 3CU INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 60.0 0.2390 5 C1 CG 3 4 3 2 1.553 110.7 -56.2 0.2870 6 H11 H1 E 5 4 3 1.089 107.5 57.1 0.0000 7 H12 H1 E 5 4 3 1.080 108.3 -54.9 0.0000 8 O1 OH S 5 4 3 1.388 114.9 178.9 -0.6240 9 H1O HO E 8 5 4 0.948 108.9 149.8 0.4010 10 O5 OS M 4 3 2 1.381 112.4 67.4 -0.4490 11 C5 CG M 10 4 3 1.411 104.0 -52.8 0.3100 12 H5 H1 E 11 10 4 1.086 110.7 -111.3 0.0000 13 C6 CG 3 11 10 4 1.522 114.5 127.3 0.2720 14 H6A H1 E 13 11 10 1.079 106.2 177.7 0.0000 15 H6E H1 E 13 11 10 1.082 108.8 -65.2 0.0000 16 O6 OH S 13 11 10 1.396 110.4 59.1 -0.6520 17 H6O HO E 16 13 11 0.950 107.8 83.7 0.3970 18 C4 CG M 11 10 4 1.528 104.3 7.4 0.2930 19 H4 H1 E 18 11 10 1.085 108.8 171.2 0.0000 20 O4 OH S 18 11 10 1.405 110.3 -73.0 -0.7630 21 H4O HO E 20 18 11 0.950 109.1 -111.5 0.4310 22 C3 CG M 18 11 10 1.532 100.4 28.4 0.3330 23 H3 H1 E 22 18 11 1.085 109.4 -168.6 0.0000 24 O3 OS M 22 18 11 1.408 109.7 70.1 -0.4750 LOOP C3 C2 DONE 0-[ALPHA-L-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 0ca.dat 0cA INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 -60.0 0.3450 5 C1 CG 3 4 3 2 1.553 110.7 56.2 0.3860 6 H11 H1 E 5 4 3 1.089 107.5 -57.1 0.0000 7 H12 H1 E 5 4 3 1.080 108.3 54.9 0.0000 8 O1 OH S 5 4 3 1.388 114.9 -178.9 -0.6960 9 H1O HO E 8 5 4 0.948 108.9 -49.8 0.4020 10 O6 OS M 4 3 2 1.381 107.4 -67.4 -0.6200 11 C6 CG M 10 4 3 1.411 117.0 -52.8 0.4370 12 H6A H1 E 11 10 4 1.086 110.7 65.3 0.0000 13 H6E H1 E 11 10 4 1.079 106.2 -177.7 0.0000 14 C5 CG M 11 10 4 1.522 111.5 -59.3 0.1950 15 H5 H1 E 14 11 10 1.082 108.8 -65.2 0.0000 16 O5 OH S 14 11 10 1.396 110.4 177.1 -0.7090 17 H5O HO E 16 14 11 0.950 107.8 -83.7 0.4150 18 C4 CG M 14 11 10 1.528 110.3 54.4 0.3670 19 H4 H1 E 18 14 11 1.085 108.8 -171.2 0.0000 20 O4 OH S 18 14 11 1.405 110.3 73.0 -0.7200 21 H4O HO E 20 18 14 0.950 109.1 -89.4 0.3940 22 C3 CG M 18 14 11 1.532 110.4 -53.4 0.2470 23 H3 H1 E 22 18 14 1.085 109.4 168.6 0.0000 24 O3 OH S 22 18 14 1.408 109.7 -70.1 -0.6550 25 H3O HO E 24 22 18 0.948 110.0 -68.2 0.4060 LOOP C3 C2 DONE 1-[ALPHA-L-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1ca.dat 1cA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 -60.0 0.3450 5 C1 CG 3 4 3 2 1.553 110.7 56.2 0.3860 6 H11 H1 E 5 4 3 1.089 107.5 -57.1 0.0000 7 H12 H1 E 5 4 3 1.080 108.3 54.9 0.0000 8 O6 OS S 4 3 2 1.381 107.4 -67.4 -0.6200 9 C6 CG 3 8 4 3 1.411 117.0 -52.8 0.4370 10 H6A H1 E 9 8 4 1.086 110.7 65.3 0.0000 11 H6E H1 E 9 8 4 1.079 106.2 -177.7 0.0000 12 C5 CG 3 9 8 4 1.522 111.5 -59.3 0.1950 13 H5 H1 E 12 9 8 1.082 108.8 -65.2 0.0000 14 O5 OH S 12 9 8 1.396 110.4 177.1 -0.7090 15 H5O HO E 14 12 9 0.950 107.8 -83.7 0.4150 16 C4 CG 3 12 9 8 1.528 110.3 54.4 0.3670 17 H4 H1 E 16 12 9 1.085 108.8 -171.2 0.0000 18 O4 OH S 16 12 9 1.405 110.3 73.0 -0.7200 19 H4O HO E 18 16 12 0.950 109.1 -89.4 0.3940 20 C3 CG B 16 12 9 1.532 110.4 -53.4 0.2470 21 H3 H1 E 20 16 12 1.085 109.4 168.6 0.0000 22 O3 OH S 20 16 12 1.408 109.7 -70.1 -0.6550 23 H3O HO E 22 20 16 0.948 110.0 -68.2 0.4060 24 O1 OS M 5 4 3 1.388 114.9 -178.9 -0.4880 LOOP C3 C2 DONE 5-0-[ALPHA-L-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 5ca.dat 5cA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 -60.0 0.3450 5 C1 CG 3 4 3 2 1.553 110.7 56.2 0.3860 6 H11 H1 E 5 4 3 1.089 107.5 -57.1 0.0000 7 H12 H1 E 5 4 3 1.080 108.3 54.9 0.0000 8 O1 OH S 5 4 3 1.388 114.9 -178.9 -0.6960 9 H1O HO E 8 5 4 0.948 108.9 -49.8 0.4020 10 O6 OS M 4 3 2 1.381 107.4 -67.4 -0.6200 11 C6 CG M 10 4 3 1.411 117.0 -52.8 0.4370 12 H6A H1 E 11 10 4 1.086 110.7 65.3 0.0000 13 H6E H1 E 11 10 4 1.079 106.2 -177.7 0.0000 14 C5 CG M 11 10 4 1.522 111.5 -59.3 0.1950 15 H5 H1 E 14 11 10 1.082 108.8 -65.2 0.0000 16 C4 CG 3 14 11 10 1.528 110.3 54.4 0.3670 17 H4 H1 E 16 14 11 1.085 108.8 -171.2 0.0000 18 O4 OH S 16 14 11 1.405 110.3 73.0 -0.7200 19 H4O HO E 18 16 14 0.950 109.1 -89.4 0.3940 20 C3 CG B 16 14 11 1.532 110.4 -53.4 0.2470 21 H3 H1 E 20 16 14 1.085 109.4 168.6 0.0000 22 O3 OH S 20 16 14 1.408 109.7 -70.1 -0.6550 23 H3O HO E 22 20 16 0.948 110.0 -68.2 0.4060 24 O5 OS M 14 11 10 1.396 110.4 177.1 -0.4880 LOOP C3 C2 DONE 4-0-[ALPHA-L-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 4ca.dat 4cA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 -60.0 0.3450 5 C1 CG 3 4 3 2 1.553 110.7 56.2 0.3860 6 H11 H1 E 5 4 3 1.089 107.5 -57.1 0.0000 7 H12 H1 E 5 4 3 1.080 108.3 54.9 0.0000 8 O1 OH S 5 4 3 1.388 114.9 -178.9 -0.6960 9 H1O HO E 8 5 4 0.948 108.9 -49.8 0.4020 10 O6 OS M 4 3 2 1.381 107.4 -67.4 -0.6200 11 C6 CG M 10 4 3 1.411 117.0 -52.8 0.4370 12 H6A H1 E 11 10 4 1.086 110.7 65.3 0.0000 13 H6E H1 E 11 10 4 1.079 106.2 -177.7 0.0000 14 C5 CG M 11 10 4 1.522 111.5 -59.3 0.1950 15 H5 H1 E 14 11 10 1.082 108.8 -65.2 0.0000 16 O5 OH S 14 11 10 1.396 110.4 177.1 -0.7090 17 H5O HO E 16 14 11 0.950 107.8 -83.7 0.4150 18 C4 CG M 14 11 10 1.528 110.3 54.4 0.3670 19 H4 H1 E 18 14 11 1.085 108.8 -171.2 0.0000 20 C3 CG B 18 14 11 1.532 110.4 -53.4 0.2470 21 H3 H1 E 20 18 14 1.085 109.4 168.6 0.0000 22 O3 OH S 20 18 14 1.408 109.7 -70.1 -0.6550 23 H3O HO E 22 20 18 0.948 110.0 -68.2 0.4060 24 O4 OS M 18 14 11 1.405 110.3 73.0 -0.5200 LOOP C3 C2 DONE 3-0-[ALPHA-L-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 3ca.dat 3cA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 -60.0 0.3450 5 C1 CG 3 4 3 2 1.553 110.7 56.2 0.3860 6 H11 H1 E 5 4 3 1.089 107.5 -57.1 0.0000 7 H12 H1 E 5 4 3 1.080 108.3 54.9 0.0000 8 O1 OH S 5 4 3 1.388 114.9 -178.9 -0.6960 9 H1O HO E 8 5 4 0.948 108.9 -49.8 0.4020 10 O6 OS M 4 3 2 1.381 107.4 -67.4 -0.6200 11 C6 CG M 10 4 3 1.411 117.0 -52.8 0.4370 12 H6A H1 E 11 10 4 1.086 110.7 65.3 0.0000 13 H6E H1 E 11 10 4 1.079 106.2 -177.7 0.0000 14 C5 CG M 11 10 4 1.522 111.5 -59.3 0.1950 15 H5 H1 E 14 11 10 1.082 108.8 -65.2 0.0000 16 O5 OH S 14 11 10 1.396 110.4 177.1 -0.7090 17 H5O HO E 16 14 11 0.950 107.8 -83.7 0.4150 18 C4 CG M 14 11 10 1.528 110.3 54.4 0.3670 19 H4 H1 E 18 14 11 1.085 108.8 -171.2 0.0000 20 O4 OH S 18 14 11 1.405 110.3 73.0 -0.7200 21 H4O HO E 20 18 14 0.950 109.1 -89.4 0.3940 22 C3 CG M 18 14 11 1.532 110.4 -53.4 0.2470 23 H3 H1 E 22 18 14 1.085 109.4 168.6 0.0000 24 O3 OS M 22 18 14 1.408 109.7 -70.1 -0.4430 LOOP C3 C2 DONE 0-[BETA-L-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 0cb.dat 0cB INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 -60.0 0.2440 5 C1 CG 3 4 3 2 1.502 110.7 56.2 0.2970 6 H11 H1 E 5 4 3 1.092 108.3 -57.1 0.0000 7 H12 H1 E 5 4 3 1.093 108.8 54.9 0.0000 8 O1 OH S 5 4 3 1.413 112.7 -178.9 -0.6690 9 H1O HO E 8 5 4 0.955 108.1 -96.0 0.4010 10 C3 CG M 4 3 2 1.524 107.4 177.7 0.3170 11 H3 H1 E 10 4 3 1.105 108.8 -171.5 0.0000 12 O3 OH S 10 4 3 1.415 106.3 52.1 -0.6970 13 H3O HO E 12 10 4 0.957 110.0 -167.9 0.4070 14 C4 CG M 10 4 3 1.529 110.3 -67.6 0.3440 15 H4 H1 E 14 10 4 1.101 109.0 173.3 0.0000 16 O4 OH S 14 10 4 1.411 109.9 -65.8 -0.6980 17 H4O HO E 16 14 10 0.956 108.5 70.1 0.4170 18 C5 CG M 14 10 4 1.529 110.6 53.3 0.1950 19 H5 H1 E 18 14 10 1.100 109.6 68.1 0.0000 20 O5 OH S 18 14 10 1.410 109.6 -171.4 -0.6840 21 H5O HO E 20 18 14 0.958 109.2 -115.2 0.4150 22 C6 CG M 18 14 10 1.528 110.1 -52.8 0.3650 23 H6A H1 E 22 18 14 1.105 108.8 -65.6 0.0000 24 H6E H1 E 22 18 14 1.105 110.8 174.2 0.0000 25 O6 OS E 22 18 14 1.508 113.3 54.4 -0.4600 LOOP O6 C2 DONE 1-[BETA-L-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1cb.dat 1cB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 -60.0 0.2440 5 C1 CG 3 4 3 2 1.502 110.7 56.2 0.2970 6 H11 H1 E 5 4 3 1.092 108.3 -57.1 0.0000 7 H12 H1 E 5 4 3 1.093 108.8 54.9 0.0000 8 C3 CG 3 4 3 2 1.524 107.4 177.7 0.3170 9 H3 H1 E 8 4 3 1.105 108.8 -171.5 0.0000 10 O3 OH S 8 4 3 1.415 106.3 52.1 -0.6970 11 H3O HO E 10 8 4 0.957 110.0 -167.9 0.4070 12 C4 CG 3 8 4 3 1.529 110.3 -67.6 0.3440 13 H4 H1 E 12 8 4 1.101 109.0 173.3 0.0000 14 O4 OH S 12 8 4 1.411 109.9 -65.8 -0.6980 15 H4O HO E 14 12 8 0.956 108.5 70.1 0.4170 16 C5 CG 3 12 8 4 1.529 110.6 53.3 0.1950 17 H5 H1 E 16 12 8 1.100 109.6 68.1 0.0000 18 O5 OH S 16 12 8 1.410 109.6 -171.4 -0.6840 19 H5O HO E 18 16 12 0.958 109.2 -115.2 0.4150 20 C6 CG 3 16 12 8 1.528 110.1 -52.8 0.3650 21 H6A H1 E 20 16 12 1.105 108.8 -65.6 0.0000 22 H6E H1 E 20 16 12 1.105 110.8 174.2 0.0000 23 O6 OS E 20 16 12 1.508 113.3 54.4 -0.4600 24 O1 OS M 5 4 3 1.413 112.7 -178.9 -0.4620 LOOP O6 C2 DONE 3-0-[BETA-L-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 3cb.dat 3cB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 -60.0 0.2440 5 C1 CG 3 4 3 2 1.502 110.7 56.2 0.2970 6 H11 H1 E 5 4 3 1.092 108.3 -57.1 0.0000 7 H12 H1 E 5 4 3 1.093 108.8 54.9 0.0000 8 O1 OH S 5 4 3 1.413 112.7 -178.9 -0.6690 9 H1O HO E 8 5 4 0.955 108.1 -96.0 0.4010 10 C3 CG M 4 3 2 1.524 107.4 177.7 0.3170 11 H3 H1 E 10 4 3 1.105 108.8 -171.5 0.0000 12 C4 CG 3 10 4 3 1.529 110.3 -67.6 0.3440 13 H4 H1 E 12 10 4 1.101 109.0 173.3 0.0000 14 O4 OH S 12 10 4 1.411 109.9 -65.8 -0.6980 15 H4O HO E 14 12 10 0.956 108.5 70.1 0.4170 16 C5 CG 3 12 10 4 1.529 110.6 53.3 0.1950 17 H5 H1 E 16 12 10 1.100 109.6 68.1 0.0000 18 O5 OH S 16 12 10 1.410 109.6 -171.4 -0.6840 19 H5O HO E 18 16 12 0.958 109.2 -115.2 0.4150 20 C6 CG 3 16 12 10 1.528 110.1 -52.8 0.3650 21 H6A H1 E 20 16 12 1.105 108.8 -65.6 0.0000 22 H6E H1 E 20 16 12 1.105 110.8 174.2 0.0000 23 O6 OS E 20 16 12 1.508 113.3 54.4 -0.4600 24 O3 OS M 10 4 3 1.415 106.3 52.1 -0.4840 LOOP O6 C2 DONE 4-0-[BETA-L-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 4cb.dat 4cB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 -60.0 0.2440 5 C1 CG 3 4 3 2 1.502 110.7 56.2 0.2970 6 H11 H1 E 5 4 3 1.092 108.3 -57.1 0.0000 7 H12 H1 E 5 4 3 1.093 108.8 54.9 0.0000 8 O1 OH S 5 4 3 1.413 112.7 -178.9 -0.6690 9 H1O HO E 8 5 4 0.955 108.1 -96.0 0.4010 10 C3 CG M 4 3 2 1.524 107.4 177.7 0.3170 11 H3 H1 E 10 4 3 1.105 108.8 -171.5 0.0000 12 O3 OH S 10 4 3 1.415 106.3 52.1 -0.6970 13 H3O HO E 12 10 4 0.957 110.0 -167.9 0.4070 14 C4 CG M 10 4 3 1.529 110.3 -67.6 0.3440 15 H4 H1 E 14 10 4 1.101 109.0 173.3 0.0000 16 C5 CG 3 14 10 4 1.529 110.6 53.3 0.1950 17 H5 H1 E 16 14 10 1.100 109.6 68.1 0.0000 18 O5 OH S 16 14 10 1.410 109.6 -171.4 -0.6840 19 H5O HO E 18 16 14 0.958 109.2 -115.2 0.4150 20 C6 CG 3 16 14 10 1.528 110.1 -52.8 0.3650 21 H6A H1 E 20 16 14 1.105 108.8 -65.6 0.0000 22 H6E H1 E 20 16 14 1.105 110.8 174.2 0.0000 23 O6 OS E 20 16 14 1.508 113.3 54.4 -0.4600 24 O4 OS M 14 10 4 1.411 109.9 -65.8 -0.4750 LOOP O6 C2 DONE 5-0-[BETA-L-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 5cb.dat 5cB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 -60.0 0.2440 5 C1 CG 3 4 3 2 1.502 110.7 56.2 0.2970 6 H11 H1 E 5 4 3 1.092 108.3 -57.1 0.0000 7 H12 H1 E 5 4 3 1.093 108.8 54.9 0.0000 8 O1 OH S 5 4 3 1.413 112.7 -178.9 -0.6690 9 H1O HO E 8 5 4 0.955 108.1 -96.0 0.4010 10 C3 CG M 4 3 2 1.524 107.4 177.7 0.3170 11 H3 H1 E 10 4 3 1.105 108.8 -171.5 0.0000 12 O3 OH S 10 4 3 1.415 106.3 52.1 -0.6970 13 H3O HO E 12 10 4 0.957 110.0 -167.9 0.4070 14 C4 CG M 10 4 3 1.529 110.3 -67.6 0.3440 15 H4 H1 E 14 10 4 1.101 109.0 173.3 0.0000 16 O4 OH S 14 10 4 1.411 109.9 -65.8 -0.6980 17 H4O HO E 16 14 10 0.956 108.5 70.1 0.4170 18 C5 CG M 14 10 4 1.529 110.6 53.3 0.1950 19 H5 H1 E 18 14 10 1.100 109.6 68.1 0.0000 20 C6 CG 3 18 14 10 1.528 110.1 -52.8 0.3650 21 H6A H1 E 20 18 14 1.105 108.8 -65.6 0.0000 22 H6E H1 E 20 18 14 1.105 110.8 174.2 0.0000 23 O6 OS E 20 18 14 1.508 113.3 54.4 -0.4600 24 O5 OS M 18 14 10 1.410 109.6 -171.4 -0.4630 LOOP O6 C2 DONE 0-[ALPHA-L-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 0cd.dat 0cD INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 -60.0 0.3630 5 C1 CG 3 4 3 2 1.553 110.7 56.2 0.1870 6 H11 H1 E 5 4 3 1.089 107.5 -179.1 0.0000 7 H12 H1 E 5 4 3 1.080 108.3 60.9 0.0000 8 O1 OH S 5 4 3 1.388 114.9 -60.9 -0.6590 9 H1O HO E 8 5 4 0.948 108.9 -60.8 0.4430 10 O5 OS M 4 3 2 1.381 112.4 -64.4 -0.3810 11 C5 CG M 10 4 3 1.411 104.0 -57.8 0.1450 12 H5 H1 E 11 10 4 1.086 110.7 65.3 0.0000 13 C6 CG 3 11 10 4 1.522 114.5 -127.3 0.2640 14 H6A H1 E 13 11 10 1.079 106.2 -177.7 0.0000 15 H6E H1 E 13 11 10 1.082 108.8 65.2 0.0000 16 O6 OH S 13 11 10 1.396 110.4 -59.1 -0.6230 17 H6O HO E 16 13 11 0.950 107.8 -60.7 0.3870 18 C4 CG M 11 10 4 1.528 104.3 -49.4 0.2610 19 H4 H1 E 18 11 10 1.085 108.8 -94.2 0.0000 20 O4 OH S 18 11 10 1.405 110.3 143.0 -0.7010 21 H4O HO E 20 18 11 0.950 109.1 -174.5 0.4280 22 C3 CG M 18 11 10 1.532 100.4 20.4 0.3620 23 H3 H1 E 22 18 11 1.085 109.4 145.6 0.0000 24 O3 OH S 22 18 11 1.408 109.7 -93.1 -0.7100 25 H3O HO E 24 22 18 0.948 110.0 -65.2 0.4280 LOOP C3 C2 DONE 1-[ALPHA-L-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1cd.dat 1cD INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 -60.0 0.3630 5 O5 OS S 4 3 2 1.381 112.4 -64.4 -0.3810 6 C5 CG 3 5 4 3 1.411 104.0 -57.8 0.1450 7 H5 H1 E 6 5 4 1.086 110.7 65.3 0.0000 8 C6 CG 3 6 5 4 1.522 114.5 -127.3 0.2640 9 H6A H1 E 8 6 5 1.079 106.2 -177.7 0.0000 10 H6E H1 E 8 6 5 1.082 108.8 65.2 0.0000 11 O6 OH S 8 6 5 1.396 110.4 -59.1 -0.6230 12 H6O HO E 11 8 6 0.950 107.8 -60.7 0.3870 13 C4 CG 3 6 5 4 1.528 104.3 -49.4 0.2610 14 H4 H1 E 13 6 5 1.085 108.8 -94.2 0.0000 15 O4 OH S 13 6 5 1.405 110.3 143.0 -0.7010 16 H4O HO E 15 13 6 0.950 109.1 -174.5 0.4280 17 C3 CG B 13 6 5 1.532 100.4 20.4 0.3620 18 H3 H1 E 17 13 6 1.085 109.4 145.6 0.0000 19 O3 OH S 17 13 6 1.408 109.7 -93.1 -0.7100 20 H3O HO E 19 17 13 0.948 110.0 -65.2 0.4280 21 C1 CG M 4 3 2 1.553 110.7 56.2 0.1870 22 H11 H1 E 21 4 3 1.089 107.5 -179.1 0.0000 23 H12 H1 E 21 4 3 1.080 108.3 60.9 0.0000 24 O1 OS M 21 4 3 1.388 114.9 -60.9 -0.4100 LOOP C3 C2 DONE 6-0-[ALPHA-L-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 6cd.dat 6cD INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 -60.0 0.3630 5 C1 CG 3 4 3 2 1.553 110.7 56.2 0.1870 6 H11 H1 E 5 4 3 1.089 107.5 -179.1 0.0000 7 H12 H1 E 5 4 3 1.080 108.3 60.9 0.0000 8 O1 OH S 5 4 3 1.388 114.9 -60.9 -0.6590 9 H1O HO E 8 5 4 0.948 108.9 -60.8 0.4430 10 O5 OS M 4 3 2 1.381 112.4 -64.4 -0.3810 11 C5 CG M 10 4 3 1.411 104.0 -57.8 0.1450 12 H5 H1 E 11 10 4 1.086 110.7 65.3 0.0000 13 C4 CG 3 11 10 4 1.528 104.3 -49.4 0.2610 14 H4 H1 E 13 11 10 1.085 108.8 -94.2 0.0000 15 O4 OH S 13 11 10 1.405 110.3 143.0 -0.7010 16 H4O HO E 15 13 11 0.950 109.1 -174.5 0.4280 17 C3 CG B 13 11 10 1.532 100.4 20.4 0.3620 18 H3 H1 E 17 13 11 1.085 109.4 145.6 0.0000 19 O3 OH S 17 13 11 1.408 109.7 -93.1 -0.7100 20 H3O HO E 19 17 13 0.948 110.0 -65.2 0.4280 21 C6 CG M 11 10 4 1.522 114.5 -127.3 0.2640 22 H6A H1 E 21 11 10 1.079 106.2 -177.7 0.0000 23 H6E H1 E 21 11 10 1.082 108.8 65.2 0.0000 24 O6 OS M 21 11 10 1.396 110.4 -59.1 -0.4300 LOOP C3 C2 DONE 4-0-[ALPHA-L-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 4cd.dat 4cD INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 -60.0 0.3630 5 C1 CG 3 4 3 2 1.553 110.7 56.2 0.1870 6 H11 H1 E 5 4 3 1.089 107.5 -179.1 0.0000 7 H12 H1 E 5 4 3 1.080 108.3 60.9 0.0000 8 O1 OH S 5 4 3 1.388 114.9 -60.9 -0.6590 9 H1O HO E 8 5 4 0.948 108.9 -60.8 0.4430 10 O5 OS M 4 3 2 1.381 112.4 -64.4 -0.3810 11 C5 CG M 10 4 3 1.411 104.0 -57.8 0.1450 12 H5 H1 E 11 10 4 1.086 110.7 65.3 0.0000 13 C6 CG 3 11 10 4 1.522 114.5 -127.3 0.2640 14 H6A H1 E 13 11 10 1.079 106.2 -177.7 0.0000 15 H6E H1 E 13 11 10 1.082 108.8 65.2 0.0000 16 O6 OH S 13 11 10 1.396 110.4 -59.1 -0.6230 17 H6O HO E 16 13 11 0.950 107.8 -60.7 0.3870 18 C4 CG M 11 10 4 1.528 104.3 -49.4 0.2610 19 H4 H1 E 18 11 10 1.085 108.8 -94.2 0.0000 20 C3 CG B 18 11 10 1.532 100.4 20.4 0.3620 21 H3 H1 E 20 18 11 1.085 109.4 145.6 0.0000 22 O3 OH S 20 18 11 1.408 109.7 -93.1 -0.7100 23 H3O HO E 22 20 18 0.948 110.0 -65.2 0.4280 24 O4 OS M 18 11 10 1.405 110.3 143.0 -0.4670 LOOP C3 C2 DONE 3-0-[ALPHA-L-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 3cd.dat 3cD INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 -60.0 0.3630 5 C1 CG 3 4 3 2 1.553 110.7 56.2 0.1870 6 H11 H1 E 5 4 3 1.089 107.5 -179.1 0.0000 7 H12 H1 E 5 4 3 1.080 108.3 60.9 0.0000 8 O1 OH S 5 4 3 1.388 114.9 -60.9 -0.6590 9 H1O HO E 8 5 4 0.948 108.9 -60.8 0.4430 10 O5 OS M 4 3 2 1.381 112.4 -64.4 -0.3810 11 C5 CG M 10 4 3 1.411 104.0 -57.8 0.1450 12 H5 H1 E 11 10 4 1.086 110.7 65.3 0.0000 13 C6 CG 3 11 10 4 1.522 114.5 -127.3 0.2640 14 H6A H1 E 13 11 10 1.079 106.2 -177.7 0.0000 15 H6E H1 E 13 11 10 1.082 108.8 65.2 0.0000 16 O6 OH S 13 11 10 1.396 110.4 -59.1 -0.6230 17 H6O HO E 16 13 11 0.950 107.8 -60.7 0.3870 18 C4 CG M 11 10 4 1.528 104.3 -49.4 0.2610 19 H4 H1 E 18 11 10 1.085 108.8 -94.2 0.0000 20 O4 OH S 18 11 10 1.405 110.3 143.0 -0.7010 21 H4O HO E 20 18 11 0.950 109.1 -174.5 0.4280 22 C3 CG M 18 11 10 1.532 100.4 20.4 0.3620 23 H3 H1 E 22 18 11 1.085 109.4 145.6 0.0000 24 O3 OS M 22 18 11 1.408 109.7 -93.1 -0.4760 LOOP C3 C2 DONE 0-[BETA-L-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 0cu.dat 0cU INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 60.0 0.2390 5 C1 CG 3 4 3 2 1.502 107.7 -56.2 0.2870 6 H11 H1 E 5 4 3 1.092 108.3 60.1 0.0000 7 H12 H1 E 5 4 3 1.093 108.8 -59.9 0.0000 8 O1 OH S 5 4 3 1.413 112.7 -179.9 -0.6240 9 H1O HO E 8 5 4 0.955 108.1 60.0 0.4010 10 C3 CG M 4 3 2 1.524 102.4 178.7 0.3330 11 H3 H1 E 10 4 3 1.105 108.8 73.5 0.0000 12 O3 OH S 10 4 3 1.415 106.3 -48.1 -0.6910 13 H3O HO E 12 10 4 0.957 117.0 -174.9 0.4100 14 C4 CG M 10 4 3 1.529 102.3 -164.6 0.2930 15 H4 H1 E 14 10 4 1.101 109.0 96.3 0.0000 16 O4 OH S 14 10 4 1.411 106.9 -175.8 -0.7630 17 H4O HO E 16 14 10 0.956 118.5 14.1 0.4310 18 C5 CG M 14 10 4 1.529 104.6 13.3 0.3100 19 H5 H1 E 18 14 10 1.100 109.6 -99.2 0.0000 20 O5 OS E 18 14 10 1.410 102.6 18.4 -0.4490 21 C6 CG 3 18 14 10 1.502 115.7 139.4 0.2720 22 H61 H1 E 21 18 14 1.092 109.3 -58.8 0.0000 23 H62 H1 E 21 18 14 1.093 109.8 61.8 0.0000 24 O6 OH S 21 18 14 1.413 112.7 -178.9 -0.6520 25 H6O HO E 24 21 18 0.955 109.1 60.0 0.3970 LOOP O5 C2 DONE 1-[BETA-L-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1cu.dat 1cU INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 60.0 0.2390 5 C3 CG 3 4 3 2 1.524 102.4 178.7 0.3330 6 H3 H1 E 5 4 3 1.105 108.8 73.5 0.0000 7 O3 OH S 5 4 3 1.415 106.3 -48.1 -0.6910 8 H3O HO E 7 5 4 0.957 117.0 -174.9 0.4100 9 C4 CG 3 5 4 3 1.529 102.3 -164.6 0.2930 10 H4 H1 E 9 5 4 1.101 109.0 96.3 0.0000 11 O4 OH S 9 5 4 1.411 106.9 -175.8 -0.7630 12 H4O HO E 11 9 5 0.956 118.5 14.1 0.4310 13 C5 CG 3 9 5 4 1.529 104.6 13.3 0.3100 14 H5 H1 E 13 9 5 1.100 109.6 -99.2 0.0000 15 O5 OS E 13 9 5 1.410 102.6 18.4 -0.4490 16 C6 CG 3 13 9 5 1.502 115.7 139.4 0.2720 17 H61 H1 E 16 13 9 1.092 109.3 -58.8 0.0000 18 H62 H1 E 16 13 9 1.093 109.8 61.8 0.0000 19 O6 OH S 16 13 9 1.413 112.7 -178.9 -0.6520 20 H6O HO E 19 16 13 0.955 109.1 60.0 0.3970 21 C1 CG M 4 3 2 1.502 107.7 -56.2 0.2870 22 H11 H1 E 21 4 3 1.092 108.3 60.1 0.0000 23 H12 H1 E 21 4 3 1.093 108.8 -59.9 0.0000 24 O1 OS M 21 4 3 1.413 112.7 -179.9 -0.4170 LOOP O5 C2 DONE 3-0-[BETA-L-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 3cu.dat 3cU INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 60.0 0.2390 5 C1 CG 3 4 3 2 1.502 107.7 -56.2 0.2870 6 H11 H1 E 5 4 3 1.092 108.3 60.1 0.0000 7 H12 H1 E 5 4 3 1.093 108.8 -59.9 0.0000 8 O1 OH S 5 4 3 1.413 112.7 -179.9 -0.6240 9 H1O HO E 8 5 4 0.955 108.1 60.0 0.4010 10 C3 CG M 4 3 2 1.524 102.4 178.7 0.3330 11 H3 H1 E 10 4 3 1.105 108.8 73.5 0.0000 12 C4 CG 3 10 4 3 1.529 102.3 -164.6 0.2930 13 H4 H1 E 12 10 4 1.101 109.0 96.3 0.0000 14 O4 OH S 12 10 4 1.411 106.9 -175.8 -0.7630 15 H4O HO E 14 12 10 0.956 118.5 14.1 0.4310 16 C5 CG 3 12 10 4 1.529 104.6 13.3 0.3100 17 H5 H1 E 16 12 10 1.100 109.6 -99.2 0.0000 18 O5 OS E 16 12 10 1.410 102.6 18.4 -0.4490 19 C6 CG 3 16 12 10 1.502 115.7 139.4 0.2720 20 H61 H1 E 19 16 12 1.092 109.3 -58.8 0.0000 21 H62 H1 E 19 16 12 1.093 109.8 61.8 0.0000 22 O6 OH S 19 16 12 1.413 112.7 -178.9 -0.6520 23 H6O HO E 22 19 16 0.955 109.1 60.0 0.3970 24 O3 OS M 10 4 3 1.415 106.3 -48.1 -0.4750 LOOP O5 C2 DONE 4-0-[BETA-L-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 4cu.dat 4cU INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 60.0 0.2390 5 C1 CG 3 4 3 2 1.502 107.7 -56.2 0.2870 6 H11 H1 E 5 4 3 1.092 108.3 60.1 0.0000 7 H12 H1 E 5 4 3 1.093 108.8 -59.9 0.0000 8 O1 OH S 5 4 3 1.413 112.7 -179.9 -0.6240 9 H1O HO E 8 5 4 0.955 108.1 60.0 0.4010 10 C3 CG M 4 3 2 1.524 102.4 178.7 0.3330 11 H3 H1 E 10 4 3 1.105 108.8 73.5 0.0000 12 O3 OH S 10 4 3 1.415 106.3 -48.1 -0.6910 13 H3O HO E 12 10 4 0.957 117.0 -174.9 0.4100 14 C4 CG M 10 4 3 1.529 102.3 -164.6 0.2930 15 H4 H1 E 14 10 4 1.101 109.0 96.3 0.0000 16 C5 CG 3 14 10 4 1.529 104.6 13.3 0.3100 17 H5 H1 E 16 14 10 1.100 109.6 -99.2 0.0000 18 O5 OS E 16 14 10 1.410 102.6 18.4 -0.4490 19 C6 CG 3 16 14 10 1.502 115.7 139.4 0.2720 20 H61 H1 E 19 16 14 1.092 109.3 -58.8 0.0000 21 H62 H1 E 19 16 14 1.093 109.8 61.8 0.0000 22 O6 OH S 19 16 14 1.413 112.7 -178.9 -0.6520 23 H6O HO E 22 19 16 0.955 109.1 60.0 0.3970 24 O4 OS M 14 10 4 1.411 106.9 -175.8 -0.5260 LOOP O5 C2 DONE 6-0-[BETA-L-FRUCTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 6cu.dat 6cU INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C2 CG M 3 2 1 1.400 113.9 60.0 0.2390 5 C1 CG 3 4 3 2 1.502 107.7 -56.2 0.2870 6 H11 H1 E 5 4 3 1.092 108.3 60.1 0.0000 7 H12 H1 E 5 4 3 1.093 108.8 -59.9 0.0000 8 O1 OH S 5 4 3 1.413 112.7 -179.9 -0.6240 9 H1O HO E 8 5 4 0.955 108.1 60.0 0.4010 10 C3 CG M 4 3 2 1.524 102.4 178.7 0.3330 11 H3 H1 E 10 4 3 1.105 108.8 73.5 0.0000 12 O3 OH S 10 4 3 1.415 106.3 -48.1 -0.6910 13 H3O HO E 12 10 4 0.957 117.0 -174.9 0.4100 14 C4 CG M 10 4 3 1.529 102.3 -164.6 0.2930 15 H4 H1 E 14 10 4 1.101 109.0 96.3 0.0000 16 O4 OH S 14 10 4 1.411 106.9 -175.8 -0.7630 17 H4O HO E 16 14 10 0.956 118.5 14.1 0.4310 18 C5 CG M 14 10 4 1.529 104.6 13.3 0.3100 19 H5 H1 E 18 14 10 1.100 109.6 -99.2 0.0000 20 O5 OS E 18 14 10 1.410 102.6 18.4 -0.4490 21 C6 CG 3 18 14 10 1.502 115.7 139.4 0.2720 22 H61 H1 E 21 18 14 1.092 109.3 -58.8 0.0000 23 H62 H1 E 21 18 14 1.093 109.8 61.8 0.0000 24 O6 OS M 21 18 14 1.413 112.7 -178.9 -0.4490 LOOP O5 C2 DONE 0-[ALPHA-D-FUCO] RESP 0.010 HF/6-31G*//HF/6-31G* 0fa.dat 0FA INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 .0 .0 0.0000 2 DUMM DU M 1 0 -1 1.449 .0 .0 0.0000 3 DUMM DU M 2 1 0 1.522 111.1 .0 0.0000 4 C1 CG M 3 2 1 1.430 109.5 180.0 0.3810 5 H1 H1 E 4 3 2 1.070 109.4 -12.4 0.0000 6 C2 CG M 4 3 2 1.540 109.4 -132.2 0.4460 7 H2 H1 E 6 4 3 1.070 109.5 180.0 0.0000 8 O2 OH S 6 4 3 1.430 109.9 59.8 -0.7110 9 H2O HO E 8 6 4 0.960 109.5 126.1 0.4190 10 C3 CG M 6 4 3 1.531 108.7 -60.3 0.2100 11 H3 H1 E 10 6 4 1.070 109.7 60.9 0.0000 12 O3 OH S 10 6 4 1.430 110.1 -178.8 -0.7430 13 H3O HO E 12 10 6 0.960 109.5 -84.1 0.4460 14 C4 CG M 10 6 4 1.531 108.0 -58.6 0.2980 15 H4 H1 E 14 10 6 1.070 109.8 178.7 0.0000 16 O4 OH S 14 10 6 1.430 109.7 -61.1 -0.7150 17 H4O HO E 16 14 10 0.960 109.5 -153.0 0.4210 18 C5 CG M 14 10 6 1.540 108.7 58.6 0.1500 19 H5 H1 E 18 14 10 1.070 109.5 60.3 0.0000 20 O5 OS E 18 14 10 1.440 109.9 -59.8 -0.4840 21 C6 CG M 18 14 10 1.540 109.2 -179.8 0.0760 22 H61 HC E 21 18 14 1.070 109.5 60.1 0.0000 23 H62 HC E 21 18 14 1.070 109.5 -179.9 0.0000 24 H63 HC E 21 18 14 1.070 109.5 -59.9 0.0000 LOOP C1 O5 IMPROPER C2 H1 C1 O5 DONE 1-[ALPHA-D-FUCO] RESP 0.010 HF/6-31G*//HF/6-31G* 1fa.dat 1FA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 .0 .0 0.0000 2 DUMM DU M 1 0 -1 1.449 .0 .0 0.0000 3 DUMM DU M 2 1 0 1.522 111.1 .0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG M 4 3 2 1.430 109.5 180.0 0.3810 6 H1 H1 E 5 4 3 1.070 109.4 -12.4 0.0000 7 C2 CG M 5 4 3 1.540 109.4 -132.2 0.4460 8 H2 H1 E 7 5 4 1.070 109.5 180.0 0.0000 9 O2 OH S 7 5 4 1.430 109.9 59.8 -0.7110 10 H2O HO E 9 7 5 0.960 109.5 126.1 0.4190 11 C3 CG M 7 5 4 1.531 108.7 -60.3 0.2100 12 H3 H1 E 11 7 5 1.070 109.7 60.9 0.0000 13 O3 OH S 11 7 5 1.430 110.1 -178.8 -0.7430 14 H3O HO E 13 11 7 0.960 109.5 -84.1 0.4460 15 C4 CG M 11 7 5 1.531 108.0 -58.6 0.2980 16 H4 H1 E 15 11 7 1.070 109.8 178.7 0.0000 17 O4 OH S 15 11 7 1.430 109.7 -61.1 -0.7150 18 H4O HO E 17 15 11 0.960 109.5 -153.0 0.4210 19 C5 CG M 15 11 7 1.540 108.7 58.6 0.1500 20 H5 H1 E 19 15 11 1.070 109.5 60.3 0.0000 21 O5 OS E 19 15 11 1.440 109.9 -59.8 -0.4840 22 C6 CG M 19 15 11 1.540 109.2 -179.8 0.0760 23 H61 HC E 22 19 15 1.070 109.5 60.1 0.0000 24 H62 HC E 22 19 15 1.070 109.5 -179.9 0.0000 25 H63 HC E 22 19 15 1.070 109.5 -59.9 0.0000 LOOP C1 O5 IMPROPER C2 H1 C1 O5 DONE 2-0-[ALPHA-D-FUCO] RESP 0.010 HF/6-31G*//HF/6-31G* 2fa.dat 2FA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 0.0000 2 DUMM DU M 1 0 -1 1.449 .0 .0 0.0000 3 DUMM DU M 2 1 0 1.522 111.1 .0 0.0000 4 C1 CG M 3 2 1 1.430 109.5 180.0 0.3810 5 H1 H1 E 4 3 2 1.070 109.4 -12.4 0.0000 6 C2 CG M 4 3 2 1.540 109.4 -132.2 0.4460 7 H2 H1 E 6 4 3 1.070 109.5 180.0 0.0000 8 C3 CG 3 6 4 3 1.531 108.7 -60.3 0.2100 9 H3 H1 E 8 6 4 1.070 109.7 60.9 0.0000 10 O3 OH S 8 6 4 1.430 110.1 -178.8 -0.7430 11 H3O HO E 10 8 6 0.960 109.5 -84.1 0.4460 12 C4 CG 3 8 6 4 1.531 108.0 -58.6 0.2980 13 H4 H1 E 12 8 6 1.070 109.8 178.7 0.0000 14 O4 OH S 12 8 6 1.430 109.7 -61.1 -0.7150 15 H4O HO E 14 12 8 0.960 109.5 -153.0 0.4210 16 C5 CG 3 12 8 6 1.540 108.7 58.6 0.1500 17 H5 H1 E 16 12 8 1.070 109.5 60.3 0.0000 18 O5 OS E 16 12 8 1.440 109.9 -59.8 -0.4840 19 C6 CG 3 16 12 8 1.540 109.2 -179.8 0.0760 20 H61 HC E 19 16 12 1.070 109.5 60.1 0.0000 21 H62 HC E 19 16 12 1.070 109.5 -179.9 0.0000 22 H63 HC E 19 16 12 1.070 109.5 -59.9 0.0000 23 O2 OS M 6 4 3 1.430 109.9 59.8 -0.4860 LOOP C1 O5 IMPROPER C2 H1 C1 O5 DONE 3-0-[ALPHA-D-FUCO] RESP 0.010 HF/6-31G*//HF/6-31G* 3fa.dat 3FA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 0.0000 2 DUMM DU M 1 0 -1 1.449 .0 .0 0.0000 3 DUMM DU M 2 1 0 1.522 111.1 .0 0.0000 4 C1 CG M 3 2 1 1.430 109.5 180.0 0.3810 5 H1 H1 E 4 3 2 1.070 109.4 -12.4 0.0000 6 C2 CG M 4 3 2 1.540 109.4 -132.2 0.4460 7 H2 H1 E 6 4 3 1.070 109.5 180.0 0.0000 8 O2 OH S 6 4 3 1.430 109.9 59.8 -0.7110 9 H2O HO E 8 6 4 0.960 109.5 126.1 0.4190 10 C3 CG M 6 4 3 1.531 108.7 -60.3 0.2100 11 H3 H1 E 10 6 4 1.070 109.7 60.9 0.0000 12 C4 CG 3 10 6 4 1.531 108.0 -58.6 0.2980 13 H4 H1 E 12 10 6 1.070 109.8 178.7 0.0000 14 O4 OH S 12 10 6 1.430 109.7 -61.1 -0.7150 15 H4O HO E 14 12 10 0.960 109.5 -153.0 0.4210 16 C5 CG 3 12 10 6 1.540 108.7 58.6 0.1500 17 H5 H1 E 16 12 10 1.070 109.5 60.3 0.0000 18 O5 OS E 16 12 10 1.440 109.9 -59.8 -0.4840 19 C6 CG 3 16 12 10 1.540 109.2 -179.8 0.0760 20 H61 HC E 19 16 12 1.070 109.5 60.1 0.0000 21 H62 HC E 19 16 12 1.070 109.5 -179.9 0.0000 22 H63 HC E 19 16 12 1.070 109.5 -59.9 0.0000 23 O3 OS M 10 6 4 1.430 110.1 -178.8 -0.4910 LOOP C1 O5 IMPROPER C2 H1 C1 O5 DONE 4-0-[ALPHA-D-FUCO] RESP 0.010 HF/6-31G*//HF/6-31G* 4fa.dat 4FA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 0.0000 2 DUMM DU M 1 0 -1 1.449 .0 .0 0.0000 3 DUMM DU M 2 1 0 1.522 111.1 .0 0.0000 4 C1 CG M 3 2 1 1.430 109.5 180.0 0.3810 5 H1 H1 E 4 3 2 1.070 109.4 -12.4 0.0000 6 C2 CG M 4 3 2 1.540 109.4 -132.2 0.4460 7 H2 H1 E 6 4 3 1.070 109.5 180.0 0.0000 8 O2 OH S 6 4 3 1.430 109.9 59.8 -0.7110 9 H2O HO E 8 6 4 0.960 109.5 126.1 0.4190 10 C3 CG M 6 4 3 1.531 108.7 -60.3 0.2100 11 H3 H1 E 10 6 4 1.070 109.7 60.9 0.0000 12 O3 OH S 10 6 4 1.430 110.1 -178.8 -0.7430 13 H3O HO E 12 10 6 0.960 109.5 -84.1 0.4460 14 C4 CG M 10 6 4 1.531 108.0 -58.6 0.2980 15 H4 H1 E 14 10 6 1.070 109.8 178.7 0.0000 16 C5 CG 3 14 10 6 1.540 108.7 58.6 0.1500 17 H5 H1 E 16 14 10 1.070 109.5 60.3 0.0000 18 O5 OS E 16 14 10 1.440 109.9 -59.8 -0.4840 19 C6 CG 3 16 14 10 1.540 109.2 -179.8 0.0760 20 H61 HC E 19 16 14 1.070 109.5 60.1 0.0000 21 H62 HC E 19 16 14 1.070 109.5 -179.9 0.0000 22 H63 HC E 19 16 14 1.070 109.5 -59.9 0.0000 23 O4 OS M 14 10 6 1.430 109.7 -61.1 -0.4880 LOOP C1 O5 IMPROPER C2 H1 C1 O5 DONE 2,3-0-[ALPHA-D-FUCO] RESP 0.010 HF/6-31G*//HF/6-31G* 23fa.dat ZFA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 .0 .0 0.0000 2 DUMM DU M 1 0 -1 1.449 .0 .0 0.0000 3 DUMM DU M 2 1 0 1.522 111.1 .0 0.0000 4 C1 CG M 3 2 1 1.430 109.5 180.0 0.3810 5 H1 H1 E 4 3 2 1.070 109.4 -12.4 0.0000 6 C2 CG M 4 3 2 1.540 109.4 -132.2 0.4460 7 H2 H1 E 6 4 3 1.070 109.5 180.0 0.0000 8 C3 CG 3 6 4 3 1.531 108.7 -60.3 0.2100 9 H3 H1 E 8 6 4 1.070 109.7 60.9 0.0000 10 O3 OS E 8 6 4 1.430 110.1 -178.8 -0.4910 11 C4 CG 3 8 6 4 1.531 108.0 -58.6 0.2980 12 H4 H1 E 11 8 6 1.070 109.8 178.7 0.0000 13 O4 OH S 11 8 6 1.430 109.7 -61.1 -0.7150 14 H4O HO E 13 11 8 0.960 109.5 -153.0 0.4210 15 C5 CG 3 11 8 6 1.540 108.7 58.6 0.1500 16 H5 H1 E 15 11 8 1.070 109.5 60.3 0.0000 17 O5 OS E 15 11 8 1.440 109.9 -59.8 -0.4840 18 C6 CG 3 15 11 8 1.540 109.2 -179.8 0.0760 19 H61 HC E 18 15 11 1.070 109.5 60.1 0.0000 20 H62 HC E 18 15 11 1.070 109.5 -179.9 0.0000 21 H63 HC E 18 15 11 1.070 109.5 -59.9 0.0000 22 O2 OS M 6 4 3 1.430 109.9 59.8 -0.4860 LOOP C1 O5 IMPROPER C2 H1 C1 O5 DONE 2,4-0-[ALPHA-D-FUCO] RESP 0.010 HF/6-31G*//HF/6-31G* 24fa.dat YFA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 .0 .0 0.0000 2 DUMM DU M 1 0 -1 1.449 .0 .0 0.0000 3 DUMM DU M 2 1 0 1.522 111.1 .0 0.0000 4 C1 CG M 3 2 1 1.430 109.5 180.0 0.3810 5 H1 H1 E 4 3 2 1.070 109.4 -12.4 0.0000 6 C2 CG M 4 3 2 1.540 109.4 -132.2 0.4460 7 H2 H1 E 6 4 3 1.070 109.5 180.0 0.0000 8 C3 CG 3 6 4 3 1.531 108.7 -60.3 0.2100 9 H3 H1 E 8 6 4 1.070 109.7 60.9 0.0000 10 O3 OH S 8 6 4 1.430 110.1 -178.8 -0.7430 11 H3O HO E 10 8 6 0.960 109.5 -84.1 0.4460 12 C4 CG 3 8 6 4 1.531 108.0 -58.6 0.2980 13 H4 H1 E 12 8 6 1.070 109.8 178.7 0.0000 14 O4 OS E 12 8 6 1.430 109.7 -61.1 -0.4880 15 C5 CG 3 12 8 6 1.540 108.7 58.6 0.1500 16 H5 H1 E 15 12 8 1.070 109.5 60.3 0.0000 17 O5 OS E 15 12 8 1.440 109.9 -59.8 -0.4840 18 C6 CG 3 15 12 8 1.540 109.2 -179.8 0.0760 19 H61 HC E 18 15 12 1.070 109.5 60.1 0.0000 20 H62 HC E 18 15 12 1.070 109.5 -179.9 0.0000 21 H63 HC E 18 15 12 1.070 109.5 -59.9 0.0000 22 O2 OS M 6 4 3 1.430 109.9 59.8 -0.4860 LOOP C1 O5 IMPROPER C2 H1 C1 O5 DONE 3,4-0-[ALPHA-D-FUCO] RESP 0.010 HF/6-31G*//HF/6-31G* 34fa.dat WFA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 .0 .0 0.0000 2 DUMM DU M 1 0 -1 1.449 .0 .0 0.0000 3 DUMM DU M 2 1 0 1.522 111.1 .0 0.0000 4 C1 CG M 3 2 1 1.430 109.5 180.0 0.3810 5 H1 H1 E 4 3 2 1.070 109.4 -12.4 0.0000 6 C2 CG M 4 3 2 1.540 109.4 -132.2 0.4460 7 H2 H1 E 6 4 3 1.070 109.5 180.0 0.0000 8 O2 OH S 6 4 3 1.430 109.9 59.8 -0.7110 9 H2O HO E 8 6 4 0.960 109.5 126.1 0.4190 10 C3 CG M 6 4 3 1.531 108.7 -60.3 0.2100 11 H3 H1 E 10 6 4 1.070 109.7 60.9 0.0000 12 C4 CG 3 10 6 4 1.531 108.0 -58.6 0.2980 13 H4 H1 E 12 10 6 1.070 109.8 178.7 0.0000 14 O4 OS E 12 10 6 1.430 109.7 -61.1 -0.4880 15 C5 CG 3 12 10 6 1.540 108.7 58.6 0.1500 16 H5 H1 E 15 12 10 1.070 109.5 60.3 0.0000 17 O5 OS E 15 12 10 1.440 109.9 -59.8 -0.4840 18 C6 CG 3 15 12 10 1.540 109.2 -179.8 0.0760 19 H61 HC E 18 15 12 1.070 109.5 60.1 0.0000 20 H62 HC E 18 15 12 1.070 109.5 -179.9 0.0000 21 H63 HC E 18 15 12 1.070 109.5 -59.9 0.0000 22 O3 OS M 10 6 4 1.430 110.1 -178.8 -0.4910 LOOP C1 O5 IMPROPER C2 H1 C1 O5 DONE 2,3,4-0-[ALPHA-D-FUCO] RESP 0.010 HF/6-31G*//HF/6-31G* 234fa.dat TFA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 .0 .0 0.0000 2 DUMM DU M 1 0 -1 1.449 .0 .0 0.0000 3 DUMM DU M 2 1 0 1.522 111.1 .0 0.0000 4 C1 CG M 3 2 1 1.430 109.5 180.0 0.3810 5 H1 H1 E 4 3 2 1.070 109.4 -12.4 0.0000 6 C2 CG M 4 3 2 1.540 109.4 -132.2 0.4460 7 H2 H1 E 6 4 3 1.070 109.5 180.0 0.0000 8 C3 CG 3 6 4 3 1.531 108.7 -60.3 0.2100 9 H3 H1 E 8 6 4 1.070 109.7 60.9 0.0000 10 O3 OS E 8 6 4 1.430 110.1 -178.8 -0.4910 11 C4 CG 3 8 6 4 1.531 108.0 -58.6 0.2980 12 H4 H1 E 11 8 6 1.070 109.8 178.7 0.0000 13 O4 OS E 11 8 6 1.430 109.7 -61.1 -0.4880 14 C5 CG 3 11 8 6 1.540 108.7 58.6 0.1500 15 H5 H1 E 14 11 8 1.070 109.5 60.3 0.0000 16 O5 OS E 14 11 8 1.440 109.9 -59.8 -0.4840 17 C6 CG 3 14 11 8 1.540 109.2 -179.8 0.0760 18 H61 HC E 17 14 11 1.070 109.5 60.1 0.0000 19 H62 HC E 17 14 11 1.070 109.5 -179.9 0.0000 20 H63 HC E 17 14 11 1.070 109.5 -59.9 0.0000 21 O2 OS M 6 4 3 1.430 109.9 59.8 -0.4860 LOOP C1 O5 IMPROPER C2 H1 C1 O5 DONE 0-[BETA-D-FUCOSE] RESP 0.010 HF/6-31G*//HF/6-31G* 0fb.dat 0FB INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.430 109.5 180.0 0.2860 5 H1 H2 E 4 3 2 1.070 109.5 60.0 0.0000 6 O5 OS M 4 3 2 1.439 109.3 -59.8 -0.4400 7 C5 CG M 6 4 3 1.439 111.6 178.3 0.1850 8 H5 H1 E 7 6 4 1.070 109.4 -58.4 0.0000 9 C6M CG 3 7 6 4 1.540 109.3 -178.3 0.0550 10 H1M HC E 9 7 6 1.070 109.5 59.8 0.0000 11 H2M HC E 9 7 6 1.070 109.5 -60.2 0.0000 12 H3M HC E 9 7 6 1.070 109.5 179.8 0.0000 13 C4 CG M 7 6 4 1.540 109.9 61.8 0.2750 14 H4 H1 E 13 7 6 1.070 109.9 -179.9 0.0000 15 O4 OH S 13 7 6 1.430 109.5 59.9 -0.7080 16 H4O HO E 15 13 7 0.960 109.5 -59.6 0.4470 17 C3 CG M 13 7 6 1.531 108.7 -59.8 0.2320 18 H3 H1 E 17 13 7 1.070 109.7 -60.9 0.0000 19 O3 OH S 17 13 7 1.430 110.1 178.8 -0.6860 20 H3O HO E 19 17 13 0.960 109.5 -179.5 0.4040 21 C2 CG M 17 13 7 1.531 108.0 58.6 0.4710 22 H2 H1 E 21 17 13 1.070 109.6 61.1 0.0000 23 O2 OH S 21 17 13 1.430 109.8 -178.7 -0.7330 24 H2O HO E 23 21 17 0.960 109.5 59.7 0.4060 LOOP C2 C1 DONE 1-[BETA-D-FUCOSE] RESP 0.010 HF/6-31G*//HF/6-31G* 1fb.dat 1FB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG M 4 3 2 1.430 109.5 180.0 0.2860 6 H1 H2 E 5 4 3 1.070 109.5 60.0 0.0000 7 O5 OS M 5 4 3 1.439 109.3 -59.8 -0.4400 8 C5 CG M 7 5 4 1.439 111.6 178.3 0.1850 9 H5 H1 E 8 7 5 1.070 109.4 -58.4 0.0000 10 C6M CG 3 8 7 5 1.540 109.3 -178.3 0.0550 11 H1M HC E 10 8 7 1.070 109.5 59.8 0.0000 12 H2M HC E 10 8 7 1.070 109.5 -60.2 0.0000 13 H3M HC E 10 8 7 1.070 109.5 179.8 0.0000 14 C4 CG M 8 7 5 1.540 109.9 61.8 0.2750 15 H4 H1 E 14 8 7 1.070 109.9 -179.9 0.0000 16 O4 OH S 14 8 7 1.430 109.5 59.9 -0.7080 17 H4O HO E 16 14 8 0.960 109.5 -59.6 0.4470 18 C3 CG M 14 8 7 1.531 108.7 -59.8 0.2320 19 H3 H1 E 18 14 8 1.070 109.7 -60.9 0.0000 20 O3 OH S 18 14 8 1.430 110.1 178.8 -0.6860 21 H3O HO E 20 18 14 0.960 109.5 -179.5 0.4040 22 C2 CG M 18 14 8 1.531 108.0 58.6 0.4710 23 H2 H1 E 22 18 14 1.070 109.6 61.1 0.0000 24 O2 OH S 22 18 14 1.430 109.8 -178.7 -0.7330 25 H2O HO E 24 22 18 0.960 109.5 59.7 0.4060 LOOP C2 C1 DONE 4-0-[BETA-D-FUCOSE] RESP 0.010 HF/6-31G*//HF/6-31G* 4fb.dat 4FB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.430 109.5 180.0 0.2860 5 H1 H2 E 4 3 2 1.070 109.5 60.0 0.0000 6 O5 OS M 4 3 2 1.439 109.3 -59.8 -0.4400 7 C5 CG M 6 4 3 1.439 111.6 178.3 0.1850 8 H5 H1 E 7 6 4 1.070 109.4 -58.4 0.0000 9 C6M CG 3 7 6 4 1.540 109.3 -178.3 0.0550 10 H1M HC E 9 7 6 1.070 109.5 59.8 0.0000 11 H2M HC E 9 7 6 1.070 109.5 -60.2 0.0000 12 H3M HC E 9 7 6 1.070 109.5 179.8 0.0000 13 C4 CG M 7 6 4 1.540 109.9 61.8 0.2750 14 H4 H1 E 13 7 6 1.070 109.9 -179.9 0.0000 15 C3 CG 3 13 7 6 1.531 108.7 -59.8 0.2320 16 H3 H1 E 15 13 7 1.070 109.7 -60.9 0.0000 17 O3 OH S 15 13 7 1.430 110.1 178.8 -0.6860 18 H3O HO E 17 15 13 0.960 109.5 -179.5 0.4040 19 C2 CG B 15 13 7 1.531 108.0 58.6 0.4710 20 H2 H1 E 19 15 13 1.070 109.6 61.1 0.0000 21 O2 OH S 19 15 13 1.430 109.8 -178.7 -0.7330 22 H2O HO E 21 19 15 0.960 109.5 59.7 0.4060 23 O4 OS M 13 7 6 1.430 109.5 59.9 -0.4550 LOOP C2 C1 DONE 3-0-[BETA-D-FUCOSE] RESP 0.010 HF/6-31G*//HF/6-31G* 3fb.dat 3FB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.430 109.5 180.0 0.2860 5 H1 H2 E 4 3 2 1.070 109.5 60.0 0.0000 6 O5 OS M 4 3 2 1.439 109.3 -59.8 -0.4400 7 C5 CG M 6 4 3 1.439 111.6 178.3 0.1850 8 H5 H1 E 7 6 4 1.070 109.4 -58.4 0.0000 9 C6M CG 3 7 6 4 1.540 109.3 -178.3 0.0550 10 H1M HC E 9 7 6 1.070 109.5 59.8 0.0000 11 H2M HC E 9 7 6 1.070 109.5 -60.2 0.0000 12 H3M HC E 9 7 6 1.070 109.5 179.8 0.0000 13 C4 CG M 7 6 4 1.540 109.9 61.8 0.2750 14 H4 H1 E 13 7 6 1.070 109.9 -179.9 0.0000 15 O4 OH S 13 7 6 1.430 109.5 59.9 -0.7080 16 H4O HO E 15 13 7 0.960 109.5 -59.6 0.4470 17 C3 CG M 13 7 6 1.531 108.7 -59.8 0.2320 18 H3 H1 E 17 13 7 1.070 109.7 -60.9 0.0000 19 C2 CG B 17 13 7 1.531 108.0 58.6 0.4710 20 H2 H1 E 19 17 13 1.070 109.6 61.1 0.0000 21 O2 OH S 19 17 13 1.430 109.8 -178.7 -0.7330 22 H2O HO E 21 19 17 0.960 109.5 59.7 0.4060 23 O3 OS M 17 13 7 1.430 110.1 178.8 -0.4760 LOOP C2 C1 DONE 2-0-[BETA-D-FUCOSE] RESP 0.010 HF/6-31G*//HF/6-31G* 2fb.dat 2FB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.430 109.5 180.0 0.2860 5 H1 H2 E 4 3 2 1.070 109.5 60.0 0.0000 6 O5 OS M 4 3 2 1.439 109.3 -59.8 -0.4400 7 C5 CG M 6 4 3 1.439 111.6 178.3 0.1850 8 H5 H1 E 7 6 4 1.070 109.4 -58.4 0.0000 9 C6M CG 3 7 6 4 1.540 109.3 -178.3 0.0550 10 H1M HC E 9 7 6 1.070 109.5 59.8 0.0000 11 H2M HC E 9 7 6 1.070 109.5 -60.2 0.0000 12 H3M HC E 9 7 6 1.070 109.5 179.8 0.0000 13 C4 CG M 7 6 4 1.540 109.9 61.8 0.2750 14 H4 H1 E 13 7 6 1.070 109.9 -179.9 0.0000 15 O4 OH S 13 7 6 1.430 109.5 59.9 -0.7080 16 H4O HO E 15 13 7 0.960 109.5 -59.6 0.4470 17 C3 CG M 13 7 6 1.531 108.7 -59.8 0.2320 18 H3 H1 E 17 13 7 1.070 109.7 -60.9 0.0000 19 O3 OH S 17 13 7 1.430 110.1 178.8 -0.6860 20 H3O HO E 19 17 13 0.960 109.5 -179.5 0.4040 21 C2 CG M 17 13 7 1.531 108.0 58.6 0.4710 22 H2 H1 E 21 17 13 1.070 109.6 61.1 0.0000 23 O2 OS M 21 17 13 1.430 109.8 -178.7 -0.5210 LOOP C2 C1 DONE 3,4-0-[BETA-D-FUCOSE] RESP 0.010 HF/6-31G*//HF/6-31G* 34fb.dat WFB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.430 109.5 180.0 0.2860 5 H1 H2 E 4 3 2 1.070 109.5 60.0 0.0000 6 O5 OS M 4 3 2 1.439 109.3 -59.8 -0.4400 7 C5 CG M 6 4 3 1.439 111.6 178.3 0.1850 8 H5 H1 E 7 6 4 1.070 109.4 -58.4 0.0000 9 C6M CG 3 7 6 4 1.540 109.3 -178.3 0.0550 10 H1M HC E 9 7 6 1.070 109.5 59.8 0.0000 11 H2M HC E 9 7 6 1.070 109.5 -60.2 0.0000 12 H3M HC E 9 7 6 1.070 109.5 179.8 0.0000 13 C4 CG M 7 6 4 1.540 109.9 61.8 0.2750 14 H4 H1 E 13 7 6 1.070 109.9 -179.9 0.0000 15 C3 CG 3 13 7 6 1.531 108.7 -59.8 0.2320 16 H3 H1 E 15 13 7 1.070 109.7 -60.9 0.0000 17 O3 OS E 15 13 7 1.430 110.1 178.8 -0.4760 18 C2 CG B 15 13 7 1.531 108.0 58.6 0.4710 19 H2 H1 E 18 15 13 1.070 109.6 61.1 0.0000 20 O2 OH S 18 15 13 1.430 109.8 -178.7 -0.7330 21 H2O HO E 20 18 15 0.960 109.5 59.7 0.4060 22 O4 OS M 13 7 6 1.430 109.5 59.9 -0.4550 LOOP C2 C1 DONE 2,4-0-[BETA-D-FUCOSE] RESP 0.010 HF/6-31G*//HF/6-31G* 24fb.dat YFB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.430 109.5 180.0 0.2860 5 H1 H2 E 4 3 2 1.070 109.5 60.0 0.0000 6 O5 OS M 4 3 2 1.439 109.3 -59.8 -0.4400 7 C5 CG M 6 4 3 1.439 111.6 178.3 0.1850 8 H5 H1 E 7 6 4 1.070 109.4 -58.4 0.0000 9 C6M CG 3 7 6 4 1.540 109.3 -178.3 0.0550 10 H1M HC E 9 7 6 1.070 109.5 59.8 0.0000 11 H2M HC E 9 7 6 1.070 109.5 -60.2 0.0000 12 H3M HC E 9 7 6 1.070 109.5 179.8 0.0000 13 C4 CG M 7 6 4 1.540 109.9 61.8 0.2750 14 H4 H1 E 13 7 6 1.070 109.9 -179.9 0.0000 15 C3 CG 3 13 7 6 1.531 108.7 -59.8 0.2320 16 H3 H1 E 15 13 7 1.070 109.7 -60.9 0.0000 17 O3 OH S 15 13 7 1.430 110.1 178.8 -0.6860 18 H3O HO E 17 15 13 0.960 109.5 -179.5 0.4040 19 C2 CG B 15 13 7 1.531 108.0 58.6 0.4710 20 H2 H1 E 19 15 13 1.070 109.6 61.1 0.0000 21 O2 OS E 19 15 13 1.430 109.8 -178.7 -0.5210 22 O4 OS M 13 7 6 1.430 109.5 59.9 -0.4550 LOOP C2 C1 DONE 2,3-0-[BETA-D-FUCOSE] RESP 0.010 HF/6-31G*//HF/6-31G* 23fb.dat ZFB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.430 109.5 180.0 0.2860 5 H1 H2 E 4 3 2 1.070 109.5 60.0 0.0000 6 O5 OS M 4 3 2 1.439 109.3 -59.8 -0.4400 7 C5 CG M 6 4 3 1.439 111.6 178.3 0.1850 8 H5 H1 E 7 6 4 1.070 109.4 -58.4 0.0000 9 C6M CG 3 7 6 4 1.540 109.3 -178.3 0.0550 10 H1M HC E 9 7 6 1.070 109.5 59.8 0.0000 11 H2M HC E 9 7 6 1.070 109.5 -60.2 0.0000 12 H3M HC E 9 7 6 1.070 109.5 179.8 0.0000 13 C4 CG M 7 6 4 1.540 109.9 61.8 0.2750 14 H4 H1 E 13 7 6 1.070 109.9 -179.9 0.0000 15 O4 OH S 13 7 6 1.430 109.5 59.9 -0.7080 16 H4O HO E 15 13 7 0.960 109.5 -59.6 0.4470 17 C3 CG M 13 7 6 1.531 108.7 -59.8 0.2320 18 H3 H1 E 17 13 7 1.070 109.7 -60.9 0.0000 19 C2 CG B 17 13 7 1.531 108.0 58.6 0.4710 20 H2 H1 E 19 17 13 1.070 109.6 61.1 0.0000 21 O2 OS E 19 17 13 1.430 109.8 -178.7 -0.5210 22 O3 OS M 17 13 7 1.430 110.1 178.8 -0.4760 LOOP C2 C1 DONE 2,3,4-0-[BETA-D-FUCOSE] RESP 0.010 HF/6-31G*//HF/6-31G* 234fb.dat TFB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.430 109.5 180.0 0.2860 5 H1 H2 E 4 3 2 1.070 109.5 60.0 0.0000 6 O5 OS M 4 3 2 1.439 109.3 -59.8 -0.4400 7 C5 CG M 6 4 3 1.439 111.6 178.3 0.1850 8 H5 H1 E 7 6 4 1.070 109.4 -58.4 0.0000 9 C6M CG 3 7 6 4 1.540 109.3 -178.3 0.0550 10 H1M HC E 9 7 6 1.070 109.5 59.8 0.0000 11 H2M HC E 9 7 6 1.070 109.5 -60.2 0.0000 12 H3M HC E 9 7 6 1.070 109.5 179.8 0.0000 13 C4 CG M 7 6 4 1.540 109.9 61.8 0.2750 14 H4 H1 E 13 7 6 1.070 109.9 -179.9 0.0000 15 C3 CG 3 13 7 6 1.531 108.7 -59.8 0.2320 16 H3 H1 E 15 13 7 1.070 109.7 -60.9 0.0000 17 O3 OS E 15 13 7 1.430 110.1 178.8 -0.4760 18 C2 CG B 15 13 7 1.531 108.0 58.6 0.4710 19 H2 H1 E 18 15 13 1.070 109.6 61.1 0.0000 20 O2 OS E 18 15 13 1.430 109.8 -178.7 -0.5210 21 O4 OS M 13 7 6 1.430 109.5 59.9 -0.4550 LOOP C2 C1 DONE 1-[alpha L-fucose] RESP 0.010 HF/6-31G*//HF/6-31G* 1fA.dat 1fA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.421 113.3 60.0 0.3990 6 H1 H2 E 5 4 3 1.102 112.6 -56.2 0.0000 7 O5 OS 3 5 4 3 1.412 107.6 -176.7 -0.4940 8 C5 CG 3 7 5 4 1.435 114.3 -62.1 0.1870 9 H5 H1 E 8 7 5 1.105 109.1 60.7 0.0000 10 C6M CG 3 8 7 5 1.517 106.6 177.2 0.0650 11 H1M HC E 10 8 7 1.092 108.3 177.0 0.0000 12 H2M HC E 10 8 7 1.093 108.8 65.0 0.0000 13 H3M HC E 10 8 7 1.093 108.7 -56.7 0.0000 14 C4 CG 3 8 7 5 1.528 110.8 -59.1 0.2630 15 H4 H1 E 14 8 7 1.100 107.7 174.0 0.0000 16 O4 OH S 14 8 7 1.430 110.0 -66.4 -0.7390 17 H4O HO E 16 14 8 0.958 109.2 60.0 0.4470 18 C3 CG 3 14 8 7 1.519 110.1 54.4 0.2280 19 H3 H1 E 18 14 8 1.101 108.4 66.7 0.0000 20 O3 OH S 18 14 8 1.421 108.7 -173.5 -0.6930 21 H3O HO E 20 18 14 0.976 108.5 -168.7 0.4260 22 C2 CG 3 18 14 8 1.529 110.6 -52.8 0.4560 23 H2 H1 E 22 18 14 1.105 110.1 -66.8 0.0000 24 O2 OH S 22 18 14 1.415 110.7 170.6 -0.8040 25 H2O HO E 24 22 18 0.957 110.0 -44.9 0.4530 LOOP C2 C1 DONE 0-[alpha L-fucose] RESP 0.010 HF/6-31G*//HF/6-31G* 0fA.dat 0fA INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3990 5 H1 H2 E 4 3 2 1.102 112.6 -56.2 0.0000 6 O5 OS M 4 3 2 1.412 107.6 -176.7 -0.4940 7 C5 CG M 6 4 3 1.435 114.3 -62.1 0.1870 8 H5 H1 E 7 6 4 1.105 109.1 60.7 0.0000 9 C6M CG 3 7 6 4 1.517 106.6 177.2 0.0650 10 H1M HC E 9 7 6 1.092 108.3 177.0 0.0000 11 H2M HC E 9 7 6 1.093 108.8 65.0 0.0000 12 H3M HC E 9 7 6 1.093 108.7 -56.7 0.0000 13 C4 CG M 7 6 4 1.528 110.8 -59.1 0.2630 14 H4 H1 E 13 7 6 1.100 107.7 174.0 0.0000 15 O4 OH S 13 7 6 1.430 110.0 -66.4 -0.7390 16 H4O HO E 15 13 7 0.958 109.2 60.0 0.4470 17 C3 CG M 13 7 6 1.519 110.1 54.4 0.2280 18 H3 H1 E 17 13 7 1.101 108.4 66.7 0.0000 19 O3 OH S 17 13 7 1.421 108.7 -173.5 -0.6930 20 H3O HO E 19 17 13 0.976 108.5 -168.7 0.4260 21 C2 CG M 17 13 7 1.529 110.6 -52.8 0.4560 22 H2 H1 E 21 17 13 1.105 110.1 -66.8 0.0000 23 O2 OH S 21 17 13 1.415 110.7 170.6 -0.8040 24 H2O HO E 23 21 17 0.957 110.0 -44.9 0.4530 LOOP C2 C1 DONE 4-[alpha L-fucose] RESP 0.010 HF/6-31G*//HF/6-31G* 4fA.dat 4fA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3990 5 H1 H2 E 4 3 2 1.102 112.6 -56.2 0.0000 6 O5 OS M 4 3 2 1.412 107.6 -176.7 -0.4940 7 C5 CG M 6 4 3 1.435 114.3 -62.1 0.1870 8 H5 H1 E 7 6 4 1.105 109.1 60.7 0.0000 9 C6M CG 3 7 6 4 1.517 106.6 177.2 0.0650 10 H1M HC E 9 7 6 1.092 108.3 177.0 0.0000 11 H2M HC E 9 7 6 1.093 108.8 65.0 0.0000 12 H3M HC E 9 7 6 1.093 108.7 -56.7 0.0000 13 C4 CG M 7 6 4 1.528 110.8 -59.1 0.2630 14 H4 H1 E 13 7 6 1.100 107.7 174.0 0.0000 15 C3 CG 3 13 7 6 1.519 110.1 54.4 0.2280 16 H3 H1 E 15 13 7 1.101 108.4 66.7 0.0000 17 O3 OH S 15 13 7 1.421 108.7 -173.5 -0.6930 18 H3O HO E 17 15 13 0.976 108.5 -168.7 0.4260 19 C2 CG B 15 13 7 1.529 110.6 -52.8 0.4560 20 H2 H1 E 19 15 13 1.105 110.1 -66.8 0.0000 21 O2 OH S 19 15 13 1.415 110.7 170.6 -0.8040 22 H2O HO E 21 19 15 0.957 110.0 -44.9 0.4530 23 O4 OS M 13 7 6 1.430 110.0 -66.4 -0.4860 LOOP C2 C1 DONE 3-[alpha L-fucose] RESP 0.010 HF/6-31G*//HF/6-31G* 3fA.dat 3fA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3990 5 H1 H2 E 4 3 2 1.102 112.6 -56.2 0.0000 6 O5 OS M 4 3 2 1.412 107.6 -176.7 -0.4940 7 C5 CG M 6 4 3 1.435 114.3 -62.1 0.1870 8 H5 H1 E 7 6 4 1.105 109.1 60.7 0.0000 9 C6M CG 3 7 6 4 1.517 106.6 177.2 0.0650 10 H1M HC E 9 7 6 1.092 108.3 177.0 0.0000 11 H2M HC E 9 7 6 1.093 108.8 65.0 0.0000 12 H3M HC E 9 7 6 1.093 108.7 -56.7 0.0000 13 C4 CG M 7 6 4 1.528 110.8 -59.1 0.2630 14 H4 H1 E 13 7 6 1.100 107.7 174.0 0.0000 15 O4 OH S 13 7 6 1.430 110.0 -66.4 -0.7390 16 H4O HO E 15 13 7 0.958 109.2 60.0 0.4470 17 C3 CG M 13 7 6 1.519 110.1 54.4 0.2280 18 H3 H1 E 17 13 7 1.101 108.4 66.7 0.0000 19 C2 CG B 17 13 7 1.529 110.6 -52.8 0.4560 20 H2 H1 E 19 17 13 1.105 110.1 -66.8 0.0000 21 O2 OH S 19 17 13 1.415 110.7 170.6 -0.8040 22 H2O HO E 21 19 17 0.957 110.0 -44.9 0.4530 23 O3 OS M 17 13 7 1.421 108.7 -173.5 -0.4610 LOOP C2 C1 DONE 2-[alpha L-fucose] RESP 0.010 HF/6-31G*//HF/6-31G* 2fA.dat 2fA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3990 5 H1 H2 E 4 3 2 1.102 112.6 -56.2 0.0000 6 O5 OS M 4 3 2 1.412 107.6 -176.7 -0.4940 7 C5 CG M 6 4 3 1.435 114.3 -62.1 0.1870 8 H5 H1 E 7 6 4 1.105 109.1 60.7 0.0000 9 C6M CG 3 7 6 4 1.517 106.6 177.2 0.0650 10 H1M HC E 9 7 6 1.092 108.3 177.0 0.0000 11 H2M HC E 9 7 6 1.093 108.8 65.0 0.0000 12 H3M HC E 9 7 6 1.093 108.7 -56.7 0.0000 13 C4 CG M 7 6 4 1.528 110.8 -59.1 0.2630 14 H4 H1 E 13 7 6 1.100 107.7 174.0 0.0000 15 O4 OH S 13 7 6 1.430 110.0 -66.4 -0.7390 16 H4O HO E 15 13 7 0.958 109.2 60.0 0.4470 17 C3 CG M 13 7 6 1.519 110.1 54.4 0.2280 18 H3 H1 E 17 13 7 1.101 108.4 66.7 0.0000 19 O3 OH S 17 13 7 1.421 108.7 -173.5 -0.6930 20 H3O HO E 19 17 13 0.976 108.5 -168.7 0.4260 21 C2 CG M 17 13 7 1.529 110.6 -52.8 0.4560 22 H2 H1 E 21 17 13 1.105 110.1 -66.8 0.0000 23 O2 OS M 21 17 13 1.415 110.7 170.6 -0.5450 LOOP C2 C1 DONE 3,4-[alpha L-fucose] RESP 0.010 HF/6-31G*//HF/6-31G* 34fA.dat WfA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3990 5 H1 H2 E 4 3 2 1.102 112.6 -56.2 0.0000 6 O5 OS M 4 3 2 1.412 107.6 -176.7 -0.4940 7 C5 CG M 6 4 3 1.435 114.3 -62.1 0.1870 8 H5 H1 E 7 6 4 1.105 109.1 60.7 0.0000 9 C6M CG 3 7 6 4 1.517 106.6 177.2 0.0650 10 H1M HC E 9 7 6 1.092 108.3 177.0 0.0000 11 H2M HC E 9 7 6 1.093 108.8 65.0 0.0000 12 H3M HC E 9 7 6 1.093 108.7 -56.7 0.0000 13 C4 CG M 7 6 4 1.528 110.8 -59.1 0.2630 14 H4 H1 E 13 7 6 1.100 107.7 174.0 0.0000 15 C3 CG 3 13 7 6 1.519 110.1 54.4 0.2280 16 H3 H1 E 15 13 7 1.101 108.4 66.7 0.0000 17 O3 OS E 15 13 7 1.421 108.7 -173.5 -0.4610 18 C2 CG B 15 13 7 1.529 110.6 -52.8 0.4560 19 H2 H1 E 18 15 13 1.105 110.1 -66.8 0.0000 20 O2 OH S 18 15 13 1.415 110.7 170.6 -0.8040 21 H2O HO E 20 18 15 0.957 110.0 -44.9 0.4530 22 O4 OS M 13 7 6 1.430 110.0 -66.4 -0.4860 LOOP C2 C1 DONE 2,4-[alpha L-fucose] RESP 0.010 HF/6-31G*//HF/6-31G* 24fA.dat YfA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3990 5 H1 H2 E 4 3 2 1.102 112.6 -56.2 0.0000 6 O5 OS M 4 3 2 1.412 107.6 -176.7 -0.4940 7 C5 CG M 6 4 3 1.435 114.3 -62.1 0.1870 8 H5 H1 E 7 6 4 1.105 109.1 60.7 0.0000 9 C6M CG 3 7 6 4 1.517 106.6 177.2 0.0650 10 H1M HC E 9 7 6 1.092 108.3 177.0 0.0000 11 H2M HC E 9 7 6 1.093 108.8 65.0 0.0000 12 H3M HC E 9 7 6 1.093 108.7 -56.7 0.0000 13 C4 CG M 7 6 4 1.528 110.8 -59.1 0.2630 14 H4 H1 E 13 7 6 1.100 107.7 174.0 0.0000 15 C3 CG 3 13 7 6 1.519 110.1 54.4 0.2280 16 H3 H1 E 15 13 7 1.101 108.4 66.7 0.0000 17 O3 OH S 15 13 7 1.421 108.7 -173.5 -0.6930 18 H3O HO E 17 15 13 0.976 108.5 -168.7 0.4260 19 C2 CG B 15 13 7 1.529 110.6 -52.8 0.4560 20 H2 H1 E 19 15 13 1.105 110.1 -66.8 0.0000 21 O2 OS E 19 15 13 1.415 110.7 170.6 -0.5450 22 O4 OS M 13 7 6 1.430 110.0 -66.4 -0.4860 LOOP C2 C1 DONE 2,3-[alpha L-fucose] RESP 0.010 HF/6-31G*//HF/6-31G* 23fA.dat ZfA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3990 5 H1 H2 E 4 3 2 1.102 112.6 -56.2 0.0000 6 O5 OS M 4 3 2 1.412 107.6 -176.7 -0.4940 7 C5 CG M 6 4 3 1.435 114.3 -62.1 0.1870 8 H5 H1 E 7 6 4 1.105 109.1 60.7 0.0000 9 C6M CG 3 7 6 4 1.517 106.6 177.2 0.0650 10 H1M HC E 9 7 6 1.092 108.3 177.0 0.0000 11 H2M HC E 9 7 6 1.093 108.8 65.0 0.0000 12 H3M HC E 9 7 6 1.093 108.7 -56.7 0.0000 13 C4 CG M 7 6 4 1.528 110.8 -59.1 0.2630 14 H4 H1 E 13 7 6 1.100 107.7 174.0 0.0000 15 O4 OH S 13 7 6 1.430 110.0 -66.4 -0.7390 16 H4O HO E 15 13 7 0.958 109.2 60.0 0.4470 17 C3 CG M 13 7 6 1.519 110.1 54.4 0.2280 18 H3 H1 E 17 13 7 1.101 108.4 66.7 0.0000 19 C2 CG B 17 13 7 1.529 110.6 -52.8 0.4560 20 H2 H1 E 19 17 13 1.105 110.1 -66.8 0.0000 21 O2 OS E 19 17 13 1.415 110.7 170.6 -0.5450 22 O3 OS M 17 13 7 1.421 108.7 -173.5 -0.4610 LOOP C2 C1 DONE 2,3,4-[alpha L-fucose] RESP 0.010 HF/6-31G*//HF/6-31G* 234fA.dat TfA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3990 5 H1 H2 E 4 3 2 1.102 112.6 -56.2 0.0000 6 O5 OS M 4 3 2 1.412 107.6 -176.7 -0.4940 7 C5 CG M 6 4 3 1.435 114.3 -62.1 0.1870 8 H5 H1 E 7 6 4 1.105 109.1 60.7 0.0000 9 C6M CG 3 7 6 4 1.517 106.6 177.2 0.0650 10 H1M HC E 9 7 6 1.092 108.3 177.0 0.0000 11 H2M HC E 9 7 6 1.093 108.8 65.0 0.0000 12 H3M HC E 9 7 6 1.093 108.7 -56.7 0.0000 13 C4 CG M 7 6 4 1.528 110.8 -59.1 0.2630 14 H4 H1 E 13 7 6 1.100 107.7 174.0 0.0000 15 C3 CG 3 13 7 6 1.519 110.1 54.4 0.2280 16 H3 H1 E 15 13 7 1.101 108.4 66.7 0.0000 17 O3 OS E 15 13 7 1.421 108.7 -173.5 -0.4610 18 C2 CG B 15 13 7 1.529 110.6 -52.8 0.4560 19 H2 H1 E 18 15 13 1.105 110.1 -66.8 0.0000 20 O2 OS E 18 15 13 1.415 110.7 170.6 -0.5450 21 O4 OS M 13 7 6 1.430 110.0 -66.4 -0.4860 LOOP C2 C1 DONE 1-[Beta-L-FUCO-] residue, hf/6-31g* RESP0.010 1fB.dat 1fB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.421 113.3 60.0 0.4180 6 H1 H2 E 5 4 3 1.102 112.5 -60.0 0.0000 7 C2 CG 3 5 4 3 1.524 106.3 177.7 0.3460 8 H2 H1 E 7 5 4 1.105 108.8 -57.0 0.0000 9 O2 OH S 7 5 4 1.415 110.0 62.4 -0.7650 10 H2O HO E 9 7 5 0.957 110.0 -125.6 0.4400 11 C3 CG 3 7 5 4 1.529 110.3 -177.9 0.2550 12 H3 H1 E 11 7 5 1.101 109.0 -65.8 0.0000 13 O3 OH S 11 7 5 1.421 109.9 173.3 -0.6760 14 H3O HO E 13 11 7 0.976 108.5 97.4 0.4270 15 C4 CG 3 11 7 5 1.519 110.6 53.3 0.2290 16 H4 H1 E 15 11 7 1.100 109.6 -173.6 0.0000 17 O4 OH S 15 11 7 1.430 109.6 63.8 -0.6590 18 H4O HO E 17 15 11 0.958 109.2 139.9 0.4230 19 C5 CG 3 15 11 7 1.528 110.1 -52.8 0.1060 20 H5 H1 E 19 15 11 1.105 108.8 -65.6 0.0000 21 O5 OS E 19 15 11 1.435 110.8 54.4 -0.4420 22 C6M CG 3 19 15 11 1.517 113.3 174.2 0.0920 23 H1M HC E 22 19 15 1.095 109.5 53.8 0.0000 24 H2M HC E 22 19 15 1.095 109.5 -63.9 0.0000 25 H3M HC E 22 19 15 1.095 109.5 176.6 0.0000 LOOP O5 C1 DONE 0-[Beta-L-FUCO-] residue, hf/6-31g* RESP0.010 0fB.dat 0fB INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4180 5 H1 H2 E 4 3 2 1.102 112.5 -61.0 0.0000 6 C2 CG M 4 3 2 1.524 106.3 177.7 0.3460 7 H2 H1 E 6 4 3 1.105 108.8 -57.0 0.0000 8 O2 OH S 6 4 3 1.415 110.0 62.4 -0.7650 9 H2O HO E 8 6 4 0.957 110.0 -125.6 0.4400 10 C3 CG M 6 4 3 1.529 110.3 -177.9 0.2550 11 H3 H1 E 10 6 4 1.101 109.0 -65.8 0.0000 12 O3 OH S 10 6 4 1.421 109.9 173.3 -0.6760 13 H3O HO E 12 10 6 0.976 108.5 97.4 0.4270 14 C4 CG M 10 6 4 1.519 110.6 53.3 0.2290 15 H4 H1 E 14 10 6 1.100 109.6 -173.6 0.0000 16 O4 OH S 14 10 6 1.430 109.6 63.8 -0.6590 17 H4O HO E 16 14 10 0.958 109.2 139.9 0.4230 18 C5 CG M 14 10 6 1.528 110.1 -52.8 0.1060 19 H5 H1 E 18 14 10 1.105 108.8 -65.6 0.0000 20 O5 OS E 18 14 10 1.435 110.8 54.4 -0.4420 21 C6M CG M 18 14 10 1.517 113.3 174.2 0.0920 22 H1M HC E 21 18 14 1.095 109.5 53.8 0.0000 23 H2M HC E 21 18 14 1.095 109.5 -63.9 0.0000 24 H3M HC E 21 18 14 1.095 109.5 176.6 0.0000 LOOP O5 C1 DONE 2-[Beta-L-FUCO-] residue, hf/6-31g* RESP0.010 2fB.dat 2fB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4180 5 H1 H2 E 4 3 2 1.102 112.5 -61.0 0.0000 6 C2 CG M 4 3 2 1.524 106.3 177.7 0.3460 7 H2 H1 E 6 4 3 1.105 108.8 -57.0 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -177.9 0.2550 9 H3 H1 E 8 6 4 1.101 109.0 -65.8 0.0000 10 O3 OH S 8 6 4 1.421 109.9 173.3 -0.6760 11 H3O HO E 10 8 6 0.976 108.5 97.4 0.4270 12 C4 CG 3 8 6 4 1.519 110.6 53.3 0.2290 13 H4 H1 E 12 8 6 1.100 109.6 -173.6 0.0000 14 O4 OH S 12 8 6 1.430 109.6 63.8 -0.6590 15 H4O HO E 14 12 8 0.958 109.2 139.9 0.4230 16 C5 CG 3 12 8 6 1.528 110.1 -52.8 0.1060 17 H5 H1 E 16 12 8 1.105 108.8 -65.6 0.0000 18 O5 OS E 16 12 8 1.435 110.8 54.4 -0.4420 19 C6M CG 3 16 12 8 1.517 113.3 174.2 0.0920 20 H1M HC E 19 16 12 1.095 109.5 53.8 0.0000 21 H2M HC E 19 16 12 1.095 109.5 -63.9 0.0000 22 H3M HC E 19 16 12 1.095 109.5 176.6 0.0000 23 O2 OS M 6 4 3 1.415 110.0 62.4 -0.5190 LOOP O5 C1 DONE 3-[Beta-L-FUCO-] residue, hf/6-31g* RESP0.010 3fB.dat 3fB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4180 5 H1 H2 E 4 3 2 1.102 112.5 -61.0 0.0000 6 C2 CG M 4 3 2 1.524 106.3 177.7 0.3460 7 H2 H1 E 6 4 3 1.105 108.8 -57.0 0.0000 8 O2 OH S 6 4 3 1.415 110.0 62.4 -0.7650 9 H2O HO E 8 6 4 0.957 110.0 -125.6 0.4400 10 C3 CG M 6 4 3 1.529 110.3 -177.9 0.2550 11 H3 H1 E 10 6 4 1.101 109.0 -65.8 0.0000 12 C4 CG 3 10 6 4 1.519 110.6 53.3 0.2290 13 H4 H1 E 12 10 6 1.100 109.6 -173.6 0.0000 14 O4 OH S 12 10 6 1.430 109.6 63.8 -0.6590 15 H4O HO E 14 12 10 0.958 109.2 139.9 0.4230 16 C5 CG 3 12 10 6 1.528 110.1 -52.8 0.1060 17 H5 H1 E 16 12 10 1.105 108.8 -65.6 0.0000 18 O5 OS E 16 12 10 1.435 110.8 54.4 -0.4420 19 C6M CG 3 16 12 10 1.517 113.3 174.2 0.0920 20 H1M HC E 19 16 12 1.095 109.5 53.8 0.0000 21 H2M HC E 19 16 12 1.095 109.5 -63.9 0.0000 22 H3M HC E 19 16 12 1.095 109.5 176.6 0.0000 23 O3 OS M 10 6 4 1.421 109.9 173.3 -0.4430 LOOP O5 C1 DONE 4-[Beta-L-FUCO-] residue, hf/6-31g* RESP0.010 4fB.dat 4fB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4180 5 H1 H2 E 4 3 2 1.102 112.5 -61.0 0.0000 6 C2 CG M 4 3 2 1.524 106.3 177.7 0.3460 7 H2 H1 E 6 4 3 1.105 108.8 -57.0 0.0000 8 O2 OH S 6 4 3 1.415 110.0 62.4 -0.7650 9 H2O HO E 8 6 4 0.957 110.0 -125.6 0.4400 10 C3 CG M 6 4 3 1.529 110.3 -177.9 0.2550 11 H3 H1 E 10 6 4 1.101 109.0 -65.8 0.0000 12 O3 OH S 10 6 4 1.421 109.9 173.3 -0.6760 13 H3O HO E 12 10 6 0.976 108.5 97.4 0.4270 14 C4 CG M 10 6 4 1.519 110.6 53.3 0.2290 15 H4 H1 E 14 10 6 1.100 109.6 -173.6 0.0000 16 C5 CG 3 14 10 6 1.528 110.1 -52.8 0.1060 17 H5 H1 E 16 14 10 1.105 108.8 -65.6 0.0000 18 O5 OS E 16 14 10 1.435 110.8 54.4 -0.4420 19 C6M CG 3 16 14 10 1.517 113.3 174.2 0.0920 20 H1M HC E 19 16 14 1.095 109.5 53.8 0.0000 21 H2M HC E 19 16 14 1.095 109.5 -63.9 0.0000 22 H3M HC E 19 16 14 1.095 109.5 176.6 0.0000 23 O4 OS M 14 10 6 1.430 109.6 63.8 -0.4300 LOOP O5 C1 DONE 2,3-[Beta-L-FUCO-] residue, hf/6-31g* RESP0.010 23fB.dat ZfB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4180 5 H1 H2 E 4 3 2 1.102 112.5 -61.0 0.0000 6 C2 CG M 4 3 2 1.524 106.3 177.7 0.3460 7 H2 H1 E 6 4 3 1.105 108.8 -57.0 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -177.9 0.2550 9 H3 H1 E 8 6 4 1.101 109.0 -65.8 0.0000 10 O3 OS E 8 6 4 1.421 109.9 173.3 -0.4430 11 C4 CG 3 8 6 4 1.519 110.6 53.3 0.2290 12 H4 H1 E 11 8 6 1.100 109.6 -173.6 0.0000 13 O4 OH S 11 8 6 1.430 109.6 63.8 -0.6590 14 H4O HO E 13 11 8 0.958 109.2 139.9 0.4230 15 C5 CG 3 11 8 6 1.528 110.1 -52.8 0.1060 16 H5 H1 E 15 11 8 1.105 108.8 -65.6 0.0000 17 O5 OS E 15 11 8 1.435 110.8 54.4 -0.4420 18 C6M CG 3 15 11 8 1.517 113.3 174.2 0.0920 19 H1M HC E 18 15 11 1.095 109.5 53.8 0.0000 20 H2M HC E 18 15 11 1.095 109.5 -63.9 0.0000 21 H3M HC E 18 15 11 1.095 109.5 176.6 0.0000 22 O2 OS M 6 4 3 1.415 110.0 62.4 -0.5190 LOOP O5 C1 DONE 2,4-[Beta-L-FUCO-] residue, hf/6-31g* RESP0.010 24fB.dat YfB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4180 5 H1 H2 E 4 3 2 1.102 112.5 -61.0 0.0000 6 C2 CG M 4 3 2 1.524 106.3 177.7 0.3460 7 H2 H1 E 6 4 3 1.105 108.8 -57.0 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -177.9 0.2550 9 H3 H1 E 8 6 4 1.101 109.0 -65.8 0.0000 10 O3 OH S 8 6 4 1.421 109.9 173.3 -0.6760 11 H3O HO E 10 8 6 0.976 108.5 97.4 0.4270 12 C4 CG 3 8 6 4 1.519 110.6 53.3 0.2290 13 H4 H1 E 12 8 6 1.100 109.6 -173.6 0.0000 14 O4 OS E 12 8 6 1.430 109.6 63.8 -0.4300 15 C5 CG 3 12 8 6 1.528 110.1 -52.8 0.1060 16 H5 H1 E 15 12 8 1.105 108.8 -65.6 0.0000 17 O5 OS E 15 12 8 1.435 110.8 54.4 -0.4420 18 C6M CG 3 15 12 8 1.517 113.3 174.2 0.0920 19 H1M HC E 18 15 12 1.095 109.5 53.8 0.0000 20 H2M HC E 18 15 12 1.095 109.5 -63.9 0.0000 21 H3M HC E 18 15 12 1.095 109.5 176.6 0.0000 22 O2 OS M 6 4 3 1.415 110.0 62.4 -0.5190 LOOP O5 C1 DONE 3,4-[Beta-L-FUCO-] residue, hf/6-31g* RESP0.010 34fB.dat WfB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4180 5 H1 H2 E 4 3 2 1.102 112.5 -61.0 0.0000 6 C2 CG M 4 3 2 1.524 106.3 177.7 0.3460 7 H2 H1 E 6 4 3 1.105 108.8 -57.0 0.0000 8 O2 OH S 6 4 3 1.415 110.0 62.4 -0.7650 9 H2O HO E 8 6 4 0.957 110.0 -125.6 0.4400 10 C3 CG M 6 4 3 1.529 110.3 -177.9 0.2550 11 H3 H1 E 10 6 4 1.101 109.0 -65.8 0.0000 12 C4 CG 3 10 6 4 1.519 110.6 53.3 0.2290 13 H4 H1 E 12 10 6 1.100 109.6 -173.6 0.0000 14 O4 OS E 12 10 6 1.430 109.6 63.8 -0.4300 15 C5 CG 3 12 10 6 1.528 110.1 -52.8 0.1060 16 H5 H1 E 15 12 10 1.105 108.8 -65.6 0.0000 17 O5 OS E 15 12 10 1.435 110.8 54.4 -0.4420 18 C6M CG 3 15 12 10 1.517 113.3 174.2 0.0920 19 H1M HC E 18 15 12 1.095 109.5 53.8 0.0000 20 H2M HC E 18 15 12 1.095 109.5 -63.9 0.0000 21 H3M HC E 18 15 12 1.095 109.5 176.6 0.0000 22 O3 OS M 10 6 4 1.421 109.9 173.3 -0.4430 LOOP O5 C1 DONE 2,3,4-[Beta-L-FUCO-] residue, hf/6-31g* RESP0.010 234fB.dat TfB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.4180 5 H1 H2 E 4 3 2 1.102 112.5 -61.0 0.0000 6 C2 CG M 4 3 2 1.524 106.3 177.7 0.3460 7 H2 H1 E 6 4 3 1.105 108.8 -57.0 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -177.9 0.2550 9 H3 H1 E 8 6 4 1.101 109.0 -65.8 0.0000 10 O3 OS E 8 6 4 1.421 109.9 173.3 -0.4430 11 C4 CG 3 8 6 4 1.519 110.6 53.3 0.2290 12 H4 H1 E 11 8 6 1.100 109.6 -173.6 0.0000 13 O4 OS E 11 8 6 1.430 109.6 63.8 -0.4300 14 C5 CG 3 11 8 6 1.528 110.1 -52.8 0.1060 15 H5 H1 E 14 11 8 1.105 108.8 -65.6 0.0000 16 O5 OS E 14 11 8 1.435 110.8 54.4 -0.4420 17 C6M CG 3 14 11 8 1.517 113.3 174.2 0.0920 18 H1M HC E 17 14 11 1.095 109.5 53.8 0.0000 19 H2M HC E 17 14 11 1.095 109.5 -63.9 0.0000 20 H3M HC E 17 14 11 1.095 109.5 176.6 0.0000 21 O2 OS M 6 4 3 1.415 110.0 62.4 -0.5190 LOOP O5 C1 DONE 0-ALPHA-D-GALACTURONIC- RESP 0.010 HF/6-31G*//HF/6-31G* 0Oa.dat 0OA INT 0 CORRECT OMIT DU BEG -0.8060 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.3050 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.4130 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.7710 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4310 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.2510 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0000 12 O3 OH S 10 6 4 1.421 109.9 -173.3 -0.7250 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.4160 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.2670 15 H4 H1 E 14 10 6 1.100 109.6 171.4 0.0000 16 O4 OH S 14 10 6 1.430 109.6 -68.1 -0.7040 17 H4O HO E 16 14 10 0.958 109.2 115.2 0.4290 18 C5 CG M 14 10 6 1.528 110.1 52.8 0.0540 19 H5 H1 E 18 14 10 1.105 108.8 65.6 0.0000 20 O5 OS E 18 14 10 1.435 110.8 -54.4 -0.4240 21 C6 C B 18 14 10 1.517 113.3 -174.2 0.8960 22 O6A O2 E 21 18 20 1.230 120.0 -59.0 -0.8220 23 O6B O2 E 21 18 20 1.230 120.0 125.0 -0.8220 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE 1-ALPHA-D-GALACTURONIC- RESP 0.010 HF/6-31G*//HF/6-31G* 1Oa.dat 1OA INT 0 CORRECT OMIT DU BEG -1.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.400 113.9 60.0 0.3050 6 H1 H2 E 5 4 3 1.102 110.7 -56.2 0.0000 7 C2 CG 3 5 4 3 1.524 107.4 -171.5 0.4130 8 H2 H1 E 7 5 4 1.105 108.8 171.5 0.0000 9 O2 OH S 7 5 4 1.415 106.3 52.4 -0.7710 10 H2O HO E 9 7 5 0.957 110.0 -74.9 0.4310 11 C3 CG 3 7 5 4 1.529 110.3 -67.6 0.2510 12 H3 H1 E 11 7 5 1.101 109.0 65.8 0.0000 13 O3 OH S 11 7 5 1.421 109.9 -173.3 -0.7250 14 H3O HO E 13 11 7 0.976 108.5 -70.1 0.4160 15 C4 CG 3 11 7 5 1.519 110.6 -53.3 0.2670 16 H4 H1 E 15 11 7 1.100 109.6 171.4 0.0000 17 O4 OH S 15 11 7 1.430 109.6 -68.1 -0.7040 18 H4O HO E 17 15 11 0.958 109.2 115.2 0.4290 19 C5 CG 3 15 11 7 1.528 110.1 52.8 0.0540 20 H5 H1 E 19 15 11 1.105 108.8 65.6 0.0000 21 O5 OS E 19 15 11 1.435 110.8 -54.4 -0.4240 22 C6 C B 19 15 11 1.517 113.3 -174.2 0.8960 23 O6A O2 E 22 19 21 1.230 120.0 -59.0 -0.8220 24 O6B O2 E 22 19 21 1.230 120.0 125.0 -0.8220 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE 2-ALPHA-D-GALACTURONIC- RESP 0.010 HF/6-31G*//HF/6-31G* 2Oa.dat 2OA INT 0 CORRECT OMIT DU BEG -1.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.3050 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.4130 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.2510 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0000 10 O3 OH S 8 6 4 1.421 109.9 -173.3 -0.7250 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0.4160 12 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.2670 13 H4 H1 E 12 8 6 1.100 109.6 171.4 0.0000 14 O4 OH S 12 8 6 1.430 109.6 -68.1 -0.7040 15 H4O HO E 14 12 8 0.958 109.2 115.2 0.4290 16 C5 CG 3 12 8 6 1.528 110.1 52.8 0.0540 17 H5 H1 E 16 12 8 1.105 108.8 65.6 0.0000 18 O5 OS E 16 12 8 1.435 110.8 -54.4 -0.4240 19 C6 C B 16 12 8 1.517 113.3 -174.2 0.8960 20 O6A O2 E 19 16 18 1.230 120.0 -59.0 -0.8220 21 O6B O2 E 19 16 18 1.230 120.0 125.0 -0.8220 22 O2 OS M 6 4 3 1.415 106.3 52.4 -0.5340 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE 3-ALPHA-D-GALACTURONIC- RESP 0.010 HF/6-31G*//HF/6-31G* 3Oa.dat 3OA INT 0 CORRECT OMIT DU BEG -1.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.3050 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.4130 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.7710 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4310 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.2510 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0000 12 C4 CG 3 10 6 4 1.519 110.6 -53.3 0.2670 13 H4 H1 E 12 10 6 1.100 109.6 171.4 0.0000 14 O4 OH S 12 10 6 1.430 109.6 -68.1 -0.7040 15 H4O HO E 14 12 10 0.958 109.2 115.2 0.4290 16 C5 CG 3 12 10 6 1.528 110.1 52.8 0.0540 17 H5 H1 E 16 12 10 1.105 108.8 65.6 0.0000 18 O5 OS E 16 12 10 1.435 110.8 -54.4 -0.4240 19 C6 C B 16 12 10 1.517 113.3 -174.2 0.8960 20 O6A O2 E 19 16 18 1.230 120.0 -59.0 -0.8220 21 O6B O2 E 19 16 18 1.230 120.0 125.0 -0.8220 22 O3 OS M 10 6 4 1.421 109.9 -173.3 -0.5030 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE 4-ALPHA-D-GALACTURONIC- RESP 0.010 HF/6-31G*//HF/6-31G* 4Oa.dat 4OA INT 0 CORRECT OMIT DU BEG -1.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.3050 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.4130 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.7710 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4310 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.2510 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0000 12 O3 OH S 10 6 4 1.421 109.9 -173.3 -0.7250 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.4160 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.2670 15 H4 H1 E 14 10 6 1.100 109.6 171.4 0.0000 16 C5 CG 3 14 10 6 1.528 110.1 52.8 0.0540 17 H5 H1 E 16 14 10 1.105 108.8 65.6 0.0000 18 O5 OS E 16 14 10 1.435 110.8 -54.4 -0.4240 19 C6 C B 16 14 10 1.517 113.3 -174.2 0.8960 20 O6A O2 E 19 16 18 1.230 120.0 -59.0 -0.8220 21 O6B O2 E 19 16 18 1.230 120.0 125.0 -0.8220 22 O4 OS M 14 10 6 1.430 109.6 -68.1 -0.4690 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE 2,3-ALPHA-D-GALACTURONIC- RESP 0.010 HF/6-31G*//HF/6-31G* 23Oa.dat ZOA INT 0 CORRECT OMIT DU BEG -1.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.3050 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.4130 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.2510 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0000 10 O3 OS E 8 6 4 1.421 109.9 -173.3 -0.5030 11 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.2670 12 H4 H1 E 11 8 6 1.100 109.6 171.4 0.0000 13 O4 OH S 11 8 6 1.430 109.6 -68.1 -0.7040 14 H4O HO E 13 11 8 0.958 109.2 115.2 0.4290 15 C5 CG 3 11 8 6 1.528 110.1 52.8 0.0540 16 H5 H1 E 15 11 8 1.105 108.8 65.6 0.0000 17 O5 OS E 15 11 8 1.435 110.8 -54.4 -0.4240 18 C6 C B 15 11 8 1.517 113.3 -174.2 0.8960 19 O6A O2 E 18 15 17 1.230 120.0 -59.0 -0.8220 20 O6B O2 E 18 15 17 1.230 120.0 125.0 -0.8220 21 O2 OS M 6 4 3 1.415 106.3 52.4 -0.5340 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE 2,4-ALPHA-D-GALACTURONIC- RESP 0.010 HF/6-31G*//HF/6-31G* 24Oa.dat YOA INT 0 CORRECT OMIT DU BEG -1.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.3050 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.4130 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.2510 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0000 10 O3 OH S 8 6 4 1.421 109.9 -173.3 -0.7250 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0.4160 12 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.2670 13 H4 H1 E 12 8 6 1.100 109.6 171.4 0.0000 14 O4 OS E 12 8 6 1.430 109.6 -68.1 -0.4690 15 C5 CG 3 12 8 6 1.528 110.1 52.8 0.0540 16 H5 H1 E 15 12 8 1.105 108.8 65.6 0.0000 17 O5 OS E 15 12 8 1.435 110.8 -54.4 -0.4240 18 C6 C B 15 12 8 1.517 113.3 -174.2 0.8960 19 O6A O2 E 18 15 17 1.230 120.0 -59.0 -0.8220 20 O6B O2 E 18 15 17 1.230 120.0 125.0 -0.8220 21 O2 OS M 6 4 3 1.415 106.3 52.4 -0.5340 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE 3,4-ALPHA-D-GALACTURONIC- RESP 0.010 HF/6-31G*//HF/6-31G* 34Oa.dat WOA INT 0 CORRECT OMIT DU BEG -1.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.3050 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.4130 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.7710 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4310 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.2510 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0000 12 C4 CG 3 10 6 4 1.519 110.6 -53.3 0.2670 13 H4 H1 E 12 10 6 1.100 109.6 171.4 0.0000 14 O4 OS E 12 10 6 1.430 109.6 -68.1 -0.4690 15 C5 CG 3 12 10 6 1.528 110.1 52.8 0.0540 16 H5 H1 E 15 12 10 1.105 108.8 65.6 0.0000 17 O5 OS E 15 12 10 1.435 110.8 -54.4 -0.4240 18 C6 C B 15 12 10 1.517 113.3 -174.2 0.8960 19 O6A O2 E 18 15 17 1.230 120.0 -59.0 -0.8220 20 O6B O2 E 18 15 17 1.230 120.0 125.0 -0.8220 21 O3 OS M 10 6 4 1.421 109.9 -173.3 -0.5030 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE 2,3,4-ALPHA-D-GALACTURONIC- RESP 0.010 HF/6-31G*//HF/6-31G* 234Oa.dat TOA INT 0 CORRECT OMIT DU BEG -1.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.3050 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.4130 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.2510 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0000 10 O3 OS E 8 6 4 1.421 109.9 -173.3 -0.5030 11 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.2670 12 H4 H1 E 11 8 6 1.100 109.6 171.4 0.0000 13 O4 OS E 11 8 6 1.430 109.6 -68.1 -0.4690 14 C5 CG 3 11 8 6 1.528 110.1 52.8 0.0540 15 H5 H1 E 14 11 8 1.105 108.8 65.6 0.0000 16 O5 OS E 14 11 8 1.435 110.8 -54.4 -0.4240 17 C6 C B 14 11 8 1.517 113.3 -174.2 0.8960 18 O6A O2 E 17 14 16 1.230 120.0 -59.0 -0.8220 19 O6B O2 E 17 14 16 1.230 120.0 125.0 -0.8220 20 O2 OS M 6 4 3 1.415 106.3 52.4 -0.5340 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE [BETA-D-GALACTURONIC-] RESP 0.010 HF/6-31G*//HF/6-31G* 0ob.dat 0OB INT 0 CORRECT OMIT DU BEG -0.8060 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3010 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4140 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.0490 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 C B 7 6 4 1.517 106.6 -177.2 0.8380 10 O6A O2 E 9 7 6 1.230 120.0 59.0 -0.7940 11 O6B O2 E 9 7 6 1.230 120.0 -125.0 -0.7940 12 C4 CG M 7 6 4 1.528 110.8 59.1 0.2600 13 H4 H1 E 12 7 6 1.100 109.8 -174.0 0.0000 14 O4 OH S 12 7 6 1.430 107.9 66.4 -0.6610 15 H4O HO E 14 12 7 0.958 109.2 -139.6 0.4020 16 C3 CG M 12 7 6 1.519 110.1 -54.4 0.2590 17 H3 H1 E 16 12 7 1.101 108.4 -66.7 0.0000 18 O3 OH S 16 12 7 1.421 108.7 173.5 -0.7080 19 H3O HO E 18 16 12 0.976 108.5 51.3 0.4040 20 C2 CG M 16 12 7 1.529 110.6 52.8 0.3830 21 H2 H1 E 20 16 12 1.105 104.4 63.4 0.0000 22 O2 OH S 20 16 12 1.415 109.5 -174.5 -0.7320 23 H2O HO E 22 20 16 0.957 110.0 -149.4 0.4010 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE BETA-D-GALACTURONIC-] RESP 0.010 HF/6-31G*//HF/6-31G* 1ob.dat 1OB INT 0 CORRECT OMIT DU BEG -1.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.400 113.3 180.0 0.3010 6 H1 H2 E 5 4 3 1.102 111.6 56.2 0.0000 7 O5 OS 3 5 4 3 1.412 112.9 -68.7 -0.4140 8 C5 CG 3 7 5 4 1.435 114.3 -179.7 0.0490 9 H5 H1 E 8 7 5 1.105 109.1 -60.7 0.0000 10 C6 C B 8 7 5 1.517 106.6 -177.2 0.8380 11 O6A O2 E 10 8 7 1.230 120.0 59.0 -0.7940 12 O6B O2 E 10 8 7 1.230 120.0 -125.0 -0.7940 13 C4 CG 3 8 7 5 1.528 110.8 59.1 0.2600 14 H4 H1 E 13 8 7 1.100 109.8 -174.0 0.0000 15 O4 OH S 13 8 7 1.430 107.9 66.4 -0.6610 16 H4O HO E 15 13 8 0.958 109.2 -139.6 0.4020 17 C3 CG 3 13 8 7 1.519 110.1 -54.4 0.2590 18 H3 H1 E 17 13 8 1.101 108.4 -66.7 0.0000 19 O3 OH S 17 13 8 1.421 108.7 173.5 -0.7080 20 H3O HO E 19 17 13 0.976 108.5 51.3 0.4040 21 C2 CG 3 17 13 8 1.529 110.6 52.8 0.3830 22 H2 H1 E 21 17 13 1.105 104.4 63.4 0.0000 23 O2 OH S 21 17 13 1.415 109.5 -174.5 -0.7320 24 H2O HO E 23 21 17 0.957 110.0 -149.4 0.4010 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE 4-[BETA-D-GALACTURONIC-] RESP 0.010 HF/6-31G*//HF/6-31G* 4ob.dat 4OB INT 0 CORRECT OMIT DU BEG -1.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3010 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4140 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.0490 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 C B 7 6 4 1.517 106.6 -177.2 0.8380 10 O6A O2 E 9 7 6 1.230 120.0 59.0 -0.7940 11 O6B O2 E 9 7 6 1.230 120.0 -125.0 -0.7940 12 C4 CG M 7 6 4 1.528 110.8 59.1 0.2600 13 H4 H1 E 12 7 6 1.100 109.8 -174.0 0.0000 14 C3 CG 3 12 7 6 1.519 110.1 -54.4 0.2590 15 H3 H1 E 14 12 7 1.101 108.4 -66.7 0.0000 16 O3 OH S 14 12 7 1.421 108.7 173.5 -0.7080 17 H3O HO E 16 14 12 0.976 108.5 51.3 0.4040 18 C2 CG B 14 12 7 1.529 110.6 52.8 0.3830 19 H2 H1 E 18 14 12 1.105 104.4 63.4 0.0000 20 O2 OH S 18 14 12 1.415 109.5 -174.5 -0.7320 21 H2O HO E 20 18 14 0.957 110.0 -149.4 0.4010 22 O4 OS M 12 7 6 1.430 107.9 66.4 -0.4530 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE 3-[BETA-D-GALACTURONIC-] RESP 0.010 HF/6-31G*//HF/6-31G* 3ob.dat 3OB INT 0 CORRECT OMIT DU BEG -1.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3010 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4140 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.0490 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 C B 7 6 4 1.517 106.6 -177.2 0.8380 10 O6A O2 E 9 7 6 1.230 120.0 59.0 -0.7940 11 O6B O2 E 9 7 6 1.230 120.0 -125.0 -0.7940 12 C4 CG M 7 6 4 1.528 110.8 59.1 0.2600 13 H4 H1 E 12 7 6 1.100 109.8 -174.0 0.0000 14 O4 OH S 12 7 6 1.430 107.9 66.4 -0.6610 15 H4O HO E 14 12 7 0.958 109.2 -139.6 0.4020 16 C3 CG M 12 7 6 1.519 110.1 -54.4 0.2590 17 H3 H1 E 16 12 7 1.101 108.4 -66.7 0.0000 18 C2 CG B 16 12 7 1.529 110.6 52.8 0.3830 19 H2 H1 E 18 16 12 1.105 104.4 63.4 0.0000 20 O2 OH S 18 16 12 1.415 109.5 -174.5 -0.7320 21 H2O HO E 20 18 16 0.957 110.0 -149.4 0.4010 22 O3 OS M 16 12 7 1.421 108.7 173.5 -0.4980 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE 2-[BETA-D-GALACTURONIC-] RESP 0.010 HF/6-31G*//HF/6-31G* 2ob.dat 2OB INT 0 CORRECT OMIT DU BEG -1.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3010 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4140 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.0490 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 C B 7 6 4 1.517 106.6 -177.2 0.8380 10 O6A O2 E 9 7 6 1.230 120.0 59.0 -0.7940 11 O6B O2 E 9 7 6 1.230 120.0 -125.0 -0.7940 12 C4 CG M 7 6 4 1.528 110.8 59.1 0.2600 13 H4 H1 E 12 7 6 1.100 109.8 -174.0 0.0000 14 O4 OH S 12 7 6 1.430 107.9 66.4 -0.6610 15 H4O HO E 14 12 7 0.958 109.2 -139.6 0.4020 16 C3 CG M 12 7 6 1.519 110.1 -54.4 0.2590 17 H3 H1 E 16 12 7 1.101 108.4 -66.7 0.0000 18 O3 OH S 16 12 7 1.421 108.7 173.5 -0.7080 19 H3O HO E 18 16 12 0.976 108.5 51.3 0.4040 20 C2 CG M 16 12 7 1.529 110.6 52.8 0.3830 21 H2 H1 E 20 16 12 1.105 104.4 63.4 0.0000 22 O2 OS M 20 16 12 1.415 109.5 -174.5 -0.5250 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE 3,4-[BETA-D-GALACTURONIC-] RESP 0.010 HF/6-31G*//HF/6-31G* 34ob.dat WOB INT 0 CORRECT OMIT DU BEG -1.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3010 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4140 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.0490 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 C B 7 6 4 1.517 106.6 -177.2 0.8380 10 O6A O2 E 9 7 6 1.230 120.0 59.0 -0.7940 11 O6B O2 E 9 7 6 1.230 120.0 -125.0 -0.7940 12 C4 CG M 7 6 4 1.528 110.8 59.1 0.2600 13 H4 H1 E 12 7 6 1.100 109.8 -174.0 0.0000 14 C3 CG 3 12 7 6 1.519 110.1 -54.4 0.2590 15 H3 H1 E 14 12 7 1.101 108.4 -66.7 0.0000 16 O3 OS E 14 12 7 1.421 108.7 173.5 -0.4980 17 C2 CG B 14 12 7 1.529 110.6 52.8 0.3830 18 H2 H1 E 17 14 12 1.105 104.4 63.4 0.0000 19 O2 OH S 17 14 12 1.415 109.5 -174.5 -0.7320 20 H2O HO E 19 17 14 0.957 110.0 -149.4 0.4010 21 O4 OS M 12 7 6 1.430 107.9 66.4 -0.4530 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE 2,4-[BETA-D-GALACTURONIC-] RESP 0.010 HF/6-31G*//HF/6-31G* 24ob.dat YOB INT 0 CORRECT OMIT DU BEG -1.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3010 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4140 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.0490 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 C B 7 6 4 1.517 106.6 -177.2 0.8380 10 O6A O2 E 9 7 6 1.230 120.0 59.0 -0.7940 11 O6B O2 E 9 7 6 1.230 120.0 -125.0 -0.7940 12 C4 CG M 7 6 4 1.528 110.8 59.1 0.2600 13 H4 H1 E 12 7 6 1.100 109.8 -174.0 0.0000 14 C3 CG 3 12 7 6 1.519 110.1 -54.4 0.2590 15 H3 H1 E 14 12 7 1.101 108.4 -66.7 0.0000 16 O3 OH S 14 12 7 1.421 108.7 173.5 -0.7080 17 H3O HO E 16 14 12 0.976 108.5 51.3 0.4040 18 C2 CG B 14 12 7 1.529 110.6 52.8 0.3830 19 H2 H1 E 18 14 12 1.105 104.4 63.4 0.0000 20 O2 OS E 18 14 12 1.415 109.5 -174.5 -0.5250 21 O4 OS M 12 7 6 1.430 107.9 66.4 -0.4530 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE 2,3-[BETA-D-GALACTURONIC-] RESP 0.010 HF/6-31G*//HF/6-31G* 23ob.dat ZOB INT 0 CORRECT OMIT DU BEG -1.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3010 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4140 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.0490 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 C B 7 6 4 1.517 106.6 -177.2 0.8380 10 O6A O2 E 9 7 6 1.230 120.0 59.0 -0.7940 11 O6B O2 E 9 7 6 1.230 120.0 -125.0 -0.7940 12 C4 CG M 7 6 4 1.528 110.8 59.1 0.2600 13 H4 H1 E 12 7 6 1.100 109.8 -174.0 0.0000 14 O4 OH S 12 7 6 1.430 107.9 66.4 -0.6610 15 H4O HO E 14 12 7 0.958 109.2 -139.6 0.4020 16 C3 CG M 12 7 6 1.519 110.1 -54.4 0.2590 17 H3 H1 E 16 12 7 1.101 108.4 -66.7 0.0000 18 C2 CG B 16 12 7 1.529 110.6 52.8 0.3830 19 H2 H1 E 18 16 12 1.105 104.4 63.4 0.0000 20 O2 OS E 18 16 12 1.415 109.5 -174.5 -0.5250 21 O3 OS M 16 12 7 1.421 108.7 173.5 -0.4980 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE 2,3,4-[BETA-D-GALACTURONIC-] RESP 0.010 HF/6-31G*//HF/6-31G* 234ob.dat TOB INT 0 CORRECT OMIT DU BEG -1.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3010 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4140 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.0490 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 C B 7 6 4 1.517 106.6 -177.2 0.8380 10 O6A O2 E 9 7 6 1.230 120.0 59.0 -0.7940 11 O6B O2 E 9 7 6 1.230 120.0 -125.0 -0.7940 12 C4 CG M 7 6 4 1.528 110.8 59.1 0.2600 13 H4 H1 E 12 7 6 1.100 109.8 -174.0 0.0000 14 C3 CG 3 12 7 6 1.519 110.1 -54.4 0.2590 15 H3 H1 E 14 12 7 1.101 108.4 -66.7 0.0000 16 O3 OS E 14 12 7 1.421 108.7 173.5 -0.4980 17 C2 CG B 14 12 7 1.529 110.6 52.8 0.3830 18 H2 H1 E 17 14 12 1.105 104.4 63.4 0.0000 19 O2 OS E 17 14 12 1.415 109.5 -174.5 -0.5250 20 O4 OS M 12 7 6 1.430 107.9 66.4 -0.4530 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE ALPHA-L-GALACTURONIC RESP 0.010 HF/6-31G*//HF/6-31G* 0oA.dat 0oA INT 0 CORRECT OMIT DU BEG -0.8060 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.522 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.422 113.9 180.0 0.3050 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -66.3 -0.4240 7 C5 CG M 6 4 3 1.528 114.3 -59.5 0.0540 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 C B 7 6 4 1.517 106.7 177.2 0.8960 10 O6A O2 E 9 7 6 1.230 120.0 -2.8 -0.8220 11 O6B O2 E 9 7 6 1.230 120.0 -178.8 -0.8220 12 C4 CG M 7 6 4 1.519 110.6 -59.0 0.2670 13 H4 H1 E 12 7 6 1.100 109.6 174.0 0.0000 14 O4 OH S 12 7 6 1.430 109.6 -66.4 -0.7040 15 H4O HO E 14 12 7 0.958 109.2 -115.2 0.4290 16 C3 CG M 12 7 6 1.529 110.3 54.4 0.2510 17 H3 H1 E 16 12 7 1.101 109.0 67.3 0.0000 18 O3 OH S 16 12 7 1.421 106.9 -173.5 -0.7250 19 H3O HO E 18 16 12 0.976 108.5 70.1 0.4160 20 C2 CG B 16 12 7 1.524 111.6 -53.4 0.4130 21 H2 H1 E 20 16 12 1.105 110.2 -65.2 0.0000 22 O2 OH S 20 16 12 1.415 110.7 172.2 -0.7710 23 H2O HO E 22 20 16 0.957 110.0 74.9 0.4310 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE ALPHA-L-GALACTURONIC RESP 0.010 HF/6-31G*//HF/6-31G* 1oA.dat 1oA INT 0 CORRECT OMIT DU BEG -1.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.522 109.5 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.422 113.9 -60.0 0.3050 6 H1 H2 E 5 4 3 1.102 110.7 56.2 0.0000 7 O5 OS 3 5 4 3 1.435 110.8 -66.3 -0.4240 8 C5 CG 3 7 5 4 1.528 114.3 -59.5 0.0540 9 H5 H1 E 8 7 5 1.105 109.1 60.8 0.0000 10 C6 C B 8 7 5 1.517 106.7 177.2 0.8960 11 O6A O2 E 10 8 7 1.230 120.0 -2.8 -0.8220 12 O6B O2 E 10 8 7 1.230 120.0 -178.8 -0.8220 13 C4 CG 3 8 7 5 1.519 110.6 -59.0 0.2670 14 H4 H1 E 13 8 7 1.100 109.6 174.0 0.0000 15 O4 OH S 13 8 7 1.430 109.6 -66.4 -0.7040 16 H4O HO E 15 13 8 0.958 109.2 -115.2 0.4290 17 C3 CG 3 13 8 7 1.529 110.3 54.4 0.2510 18 H3 H1 E 17 13 8 1.101 109.0 67.3 0.0000 19 O3 OH S 17 13 8 1.421 106.9 -173.5 -0.7250 20 H3O HO E 19 17 13 0.976 108.5 70.1 0.4160 21 C2 CG B 17 13 7 1.524 111.6 -53.4 0.4130 22 H2 H1 E 21 17 13 1.105 110.2 -65.2 0.0000 23 O2 OH S 21 17 13 1.415 110.7 172.2 -0.7710 24 H2O HO E 23 21 17 0.957 110.0 74.9 0.4310 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE 4-ALPHA-L-GALACTURONIC RESP 0.010 HF/6-31G*//HF/6-31G* 4oA.dat 4oA INT 0 CORRECT OMIT DU BEG -1.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.522 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.422 113.9 180.0 0.3050 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -66.3 -0.4240 7 C5 CG M 6 4 3 1.528 114.3 -59.5 0.0540 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 C B 7 6 4 1.517 106.7 177.2 0.8960 10 O6A O2 E 9 7 6 1.230 120.0 -2.8 -0.8220 11 O6B O2 E 9 7 6 1.230 120.0 -178.8 -0.8220 12 C4 CG M 7 6 4 1.519 110.6 -59.0 0.2670 13 H4 H1 E 12 7 6 1.100 109.6 174.0 0.0000 14 C3 CG 3 12 7 6 1.529 110.3 54.4 0.2510 15 H3 H1 E 14 12 7 1.101 109.0 67.3 0.0000 16 O3 OH S 14 12 7 1.421 106.9 -173.5 -0.7250 17 H3O HO E 16 14 12 0.976 108.5 70.1 0.4160 18 C2 CG B 14 12 7 1.524 111.6 -53.4 0.4130 19 H2 H1 E 18 14 12 1.105 110.2 -65.2 0.0000 20 O2 OH S 18 14 12 1.415 110.7 172.2 -0.7710 21 H2O HO E 20 18 14 0.957 110.0 74.9 0.4310 22 O4 OS M 12 7 6 1.430 109.6 -66.4 -0.4690 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE 3-ALPHA-L-GALACTURONIC RESP 0.010 HF/6-31G*//HF/6-31G* 3oA.dat 3oA INT 0 CORRECT OMIT DU BEG -1.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.522 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.422 113.9 180.0 0.3050 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -66.3 -0.4240 7 C5 CG M 6 4 3 1.528 114.3 -59.5 0.0540 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 C B 7 6 4 1.517 106.7 177.2 0.8960 10 O6A O2 E 9 7 6 1.230 120.0 -2.8 -0.8220 11 O6B O2 E 9 7 6 1.230 120.0 -178.8 -0.8220 12 C4 CG M 7 6 4 1.519 110.6 -59.0 0.2670 13 H4 H1 E 12 7 6 1.100 109.6 174.0 0.0000 14 O4 OH S 12 7 6 1.430 109.6 -66.4 -0.7040 15 H4O HO E 14 12 7 0.958 109.2 -115.2 0.4290 16 C3 CG M 12 7 6 1.529 110.3 54.4 0.2510 17 H3 H1 E 16 12 7 1.101 109.0 67.3 0.0000 18 C2 CG B 16 12 7 1.524 111.6 -53.4 0.4130 19 H2 H1 E 18 16 12 1.105 110.2 -65.2 0.0000 20 O2 OH S 18 16 12 1.415 110.7 172.2 -0.7710 21 H2O HO E 20 18 16 0.957 110.0 74.9 0.4310 22 O3 OS M 16 12 7 1.421 106.9 -173.5 -0.5030 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE 2-ALPHA-L-GALACTURONIC RESP 0.010 HF/6-31G*//HF/6-31G* 2oA.dat 2oA INT 0 CORRECT OMIT DU BEG -1.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.522 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.422 113.9 180.0 0.3050 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -66.3 -0.4240 7 C5 CG M 6 4 3 1.528 114.3 -59.5 0.0540 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 C B 7 6 4 1.517 106.7 177.2 0.8960 10 O6A O2 E 9 7 6 1.230 120.0 -2.8 -0.8220 11 O6B O2 E 9 7 6 1.230 120.0 -178.8 -0.8220 12 C4 CG M 7 6 4 1.519 110.6 -59.0 0.2670 13 H4 H1 E 12 7 6 1.100 109.6 174.0 0.0000 14 O4 OH S 12 7 6 1.430 109.6 -66.4 -0.7040 15 H4O HO E 14 12 7 0.958 109.2 -115.2 0.4290 16 C3 CG M 12 7 6 1.529 110.3 54.4 0.2510 17 H3 H1 E 16 12 7 1.101 109.0 67.3 0.0000 18 O3 OH S 16 12 7 1.421 106.9 -173.5 -0.7250 19 H3O HO E 18 16 12 0.976 108.5 70.1 0.4160 20 C2 CG B 16 12 7 1.524 111.6 -53.4 0.4130 21 H2 H1 E 20 16 12 1.105 110.2 -65.2 0.0000 22 O2 OS M 20 16 12 1.415 110.7 172.2 -0.5340 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE 3,4-ALPHA-L-GALACTURONIC RESP 0.010 HF/6-31G*//HF/6-31G* 34oA.dat WoA INT 0 CORRECT OMIT DU BEG -1.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.522 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.422 113.9 180.0 0.3050 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -66.3 -0.4240 7 C5 CG M 6 4 3 1.528 114.3 -59.5 0.0540 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 C B 7 6 4 1.517 106.7 177.2 0.8960 10 O6A O2 E 9 7 6 1.230 120.0 -2.8 -0.8220 11 O6B O2 E 9 7 6 1.230 120.0 -178.8 -0.8220 12 C4 CG M 7 6 4 1.519 110.6 -59.0 0.2670 13 H4 H1 E 12 7 6 1.100 109.6 174.0 0.0000 14 C3 CG 3 12 7 6 1.529 110.3 54.4 0.2510 15 H3 H1 E 14 12 7 1.101 109.0 67.3 0.0000 16 O3 OS E 14 12 7 1.421 106.9 -173.5 -0.5030 17 C2 CG B 14 12 7 1.524 111.6 -53.4 0.4130 18 H2 H1 E 17 14 12 1.105 110.2 -65.2 0.0000 19 O2 OH S 17 14 12 1.415 110.7 172.2 -0.7710 20 H2O HO E 19 17 14 0.957 110.0 74.9 0.4310 21 O4 OS M 12 7 6 1.430 109.6 -66.4 -0.4690 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE 2,4-ALPHA-L-GALACTURONIC RESP 0.010 HF/6-31G*//HF/6-31G* 24oA.dat YoA INT 0 CORRECT OMIT DU BEG -1.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.522 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.422 113.9 180.0 0.3050 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -66.3 -0.4240 7 C5 CG M 6 4 3 1.528 114.3 -59.5 0.0540 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 C B 7 6 4 1.517 106.7 177.2 0.8960 10 O6A O2 E 9 7 6 1.230 120.0 -2.8 -0.8220 11 O6B O2 E 9 7 6 1.230 120.0 -178.8 -0.8220 12 C4 CG M 7 6 4 1.519 110.6 -59.0 0.2670 13 H4 H1 E 12 7 6 1.100 109.6 174.0 0.0000 14 C3 CG 3 12 7 6 1.529 110.3 54.4 0.2510 15 H3 H1 E 14 12 7 1.101 109.0 67.3 0.0000 16 O3 OH S 14 12 7 1.421 106.9 -173.5 -0.7250 17 H3O HO E 16 14 12 0.976 108.5 70.1 0.4160 18 C2 CG B 14 12 7 1.524 111.6 -53.4 0.4130 19 H2 H1 E 18 14 12 1.105 110.2 -65.2 0.0000 20 O2 OS E 18 14 12 1.415 110.7 172.2 -0.5340 21 O4 OS M 12 7 6 1.430 109.6 -66.4 -0.4690 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE 2,3-ALPHA-L-GALACTURONIC RESP 0.010 HF/6-31G*//HF/6-31G* 23oA.dat ZoA INT 0 CORRECT OMIT DU BEG -1.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.522 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.422 113.9 180.0 0.3050 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -66.3 -0.4240 7 C5 CG M 6 4 3 1.528 114.3 -59.5 0.0540 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 C B 7 6 4 1.517 106.7 177.2 0.8960 10 O6A O2 E 9 7 6 1.230 120.0 -2.8 -0.8220 11 O6B O2 E 9 7 6 1.230 120.0 -178.8 -0.8220 12 C4 CG M 7 6 4 1.519 110.6 -59.0 0.2670 13 H4 H1 E 12 7 6 1.100 109.6 174.0 0.0000 14 O4 OH S 12 7 6 1.430 109.6 -66.4 -0.7040 15 H4O HO E 14 12 7 0.958 109.2 -115.2 0.4290 16 C3 CG M 12 7 6 1.529 110.3 54.4 0.2510 17 H3 H1 E 16 12 7 1.101 109.0 67.3 0.0000 18 C2 CG B 16 12 7 1.524 111.6 -53.4 0.4130 19 H2 H1 E 18 16 12 1.105 110.2 -65.2 0.0000 20 O2 OS E 18 16 12 1.415 110.7 172.2 -0.5340 21 O3 OS M 16 12 7 1.421 106.9 -173.5 -0.5030 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE 2,3,4-ALPHA-L-GALACTURONIC RESP 0.010 HF/6-31G*//HF/6-31G* 234oA.dat ToA INT 0 CORRECT OMIT DU BEG -1.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.522 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.422 113.9 180.0 0.3050 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -66.3 -0.4240 7 C5 CG M 6 4 3 1.528 114.3 -59.5 0.0540 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 C B 7 6 4 1.517 106.7 177.2 0.8960 10 O6A O2 E 9 7 6 1.230 120.0 -2.8 -0.8220 11 O6B O2 E 9 7 6 1.230 120.0 -178.8 -0.8220 12 C4 CG M 7 6 4 1.519 110.6 -59.0 0.2670 13 H4 H1 E 12 7 6 1.100 109.6 174.0 0.0000 14 C3 CG 3 12 7 6 1.529 110.3 54.4 0.2510 15 H3 H1 E 14 12 7 1.101 109.0 67.3 0.0000 16 O3 OS E 14 12 7 1.421 106.9 -173.5 -0.5030 17 C2 CG B 14 12 7 1.524 111.6 -53.4 0.4130 18 H2 H1 E 17 14 12 1.105 110.2 -65.2 0.0000 19 O2 OS E 17 14 12 1.415 110.7 172.2 -0.5340 20 O4 OS M 12 7 6 1.430 109.6 -66.4 -0.4690 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE BETA-L-GALACTURONIC RESP 0.010 HF/6-31G*//HF/6-31G* 0oB.dat 0oB INT 0 CORRECT OMIT DU BEG -0.8060 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3010 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 -175.5 0.3830 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 O2 OH S 6 4 3 1.415 109.5 66.0 -0.7320 9 H2O HO E 8 6 4 0.957 110.0 149.4 0.4010 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2590 11 H3 H1 E 10 6 4 1.101 108.4 -65.8 0.0000 12 O3 OH S 10 6 4 1.421 108.7 173.5 -0.7080 13 H3O HO E 12 10 6 0.976 108.5 -51.3 0.4040 14 C4 CG M 10 6 4 1.528 110.8 53.3 0.2600 15 H4 H1 E 14 10 6 1.100 109.8 -171.3 0.0000 16 O4 OH S 14 10 6 1.430 109.6 68.1 -0.6610 17 H4O HO E 16 14 10 0.958 109.2 139.6 0.4020 18 C5 CG M 14 10 6 1.435 110.0 -52.7 0.0490 19 H5 H1 E 18 14 10 1.105 109.1 -66.3 0.0000 20 O5 OS E 18 14 10 1.412 112.0 54.9 -0.4140 21 C6 C B 18 14 10 1.517 111.3 174.1 0.8380 22 O6A O2 E 21 18 14 1.230 120.0 2.9 -0.7940 23 O6B O2 E 21 18 14 1.230 120.0 179.0 -0.7940 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE BETA-L-GALACTURONIC RESP 0.010 HF/6-31G*//HF/6-31G* 1oB.dat 1oB INT 0 CORRECT OMIT DU BEG -1.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.400 113.3 60.0 0.3010 6 H1 H2 E 5 4 3 1.102 111.6 -56.2 0.0000 7 C2 CG 3 5 4 3 1.529 110.6 -175.5 0.3830 8 H2 H1 E 7 5 4 1.105 108.8 -59.2 0.0000 9 O2 OH S 7 5 4 1.415 109.5 66.0 -0.7320 10 H2O HO E 9 7 5 0.957 110.0 149.4 0.4010 11 C3 CG 3 7 5 4 1.519 110.1 -173.1 0.2590 12 H3 H1 E 11 7 5 1.101 108.4 -65.8 0.0000 13 O3 OH S 11 7 5 1.421 108.7 173.5 -0.7080 14 H3O HO E 13 11 7 0.976 108.5 -51.3 0.4040 15 C4 CG 3 11 7 5 1.528 110.8 53.3 0.2600 16 H4 H1 E 15 11 7 1.100 109.8 -171.3 0.0000 17 O4 OH S 15 11 7 1.430 109.6 68.1 -0.6610 18 H4O HO E 17 15 11 0.958 109.2 139.6 0.4020 19 C5 CG 3 15 11 7 1.435 110.0 -52.7 0.0490 20 H5 H1 E 19 15 11 1.105 109.1 -66.3 0.0000 21 O5 OS E 19 15 11 1.412 112.0 54.9 -0.4140 22 C6 C B 19 15 11 1.517 111.3 174.1 0.8380 23 O6A O2 E 22 19 15 1.230 120.0 2.9 -0.7940 24 O6B O2 E 22 19 15 1.230 120.0 179.0 -0.7940 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE 2-BETA-L-GALACTURONIC RESP 0.010 HF/6-31G*//HF/6-31G* 2oB.dat 2oB INT 0 CORRECT OMIT DU BEG -1.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3010 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 -175.5 0.3830 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2590 9 H3 H1 E 8 6 4 1.101 108.4 -65.8 0.0000 10 O3 OH S 8 6 4 1.421 108.7 173.5 -0.7080 11 H3O HO E 10 8 6 0.976 108.5 -51.3 0.4040 12 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2600 13 H4 H1 E 12 8 6 1.100 109.8 -171.3 0.0000 14 O4 OH S 12 8 6 1.430 109.6 68.1 -0.6610 15 H4O HO E 14 12 8 0.958 109.2 139.6 0.4020 16 C5 CG 3 12 8 6 1.435 110.0 -52.7 0.0490 17 H5 H1 E 16 12 8 1.105 109.1 -66.3 0.0000 18 O5 OS E 16 12 8 1.412 112.0 54.9 -0.4140 19 C6 C B 16 12 8 1.517 111.3 174.1 0.8380 20 O6A O2 E 19 16 12 1.230 120.0 2.9 -0.7940 21 O6B O2 E 19 16 12 1.230 120.0 179.0 -0.7940 22 O2 OS M 6 4 3 1.415 109.5 66.0 -0.5250 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE 3-BETA-L-GALACTURONIC RESP 0.010 HF/6-31G*//HF/6-31G* 3oB.dat 3oB INT 0 CORRECT OMIT DU BEG -1.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3010 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 -175.5 0.3830 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 O2 OH S 6 4 3 1.415 109.5 66.0 -0.7320 9 H2O HO E 8 6 4 0.957 110.0 149.4 0.4010 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2590 11 H3 H1 E 10 6 4 1.101 108.4 -65.8 0.0000 12 C4 CG 3 10 6 4 1.528 110.8 53.3 0.2600 13 H4 H1 E 12 10 6 1.100 109.8 -171.3 0.0000 14 O4 OH S 12 10 6 1.430 109.6 68.1 -0.6610 15 H4O HO E 14 12 10 0.958 109.2 139.6 0.4020 16 C5 CG 3 12 10 6 1.435 110.0 -52.7 0.0490 17 H5 H1 E 16 12 10 1.105 109.1 -66.3 0.0000 18 O5 OS E 16 12 10 1.412 112.0 54.9 -0.4140 19 C6 C B 16 12 10 1.517 111.3 174.1 0.8380 20 O6A O2 E 19 16 12 1.230 120.0 2.9 -0.7940 21 O6B O2 E 19 16 12 1.230 120.0 179.0 -0.7940 22 O3 OS M 10 6 4 1.421 108.7 173.5 -0.4980 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE 4-BETA-L-GALACTURONIC RESP 0.010 HF/6-31G*//HF/6-31G* 4oB.dat 4oB INT 0 CORRECT OMIT DU BEG -1.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3010 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 -175.5 0.3830 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 O2 OH S 6 4 3 1.415 109.5 66.0 -0.7320 9 H2O HO E 8 6 4 0.957 110.0 149.4 0.4010 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2590 11 H3 H1 E 10 6 4 1.101 108.4 -65.8 0.0000 12 O3 OH S 10 6 4 1.421 108.7 173.5 -0.7080 13 H3O HO E 12 10 6 0.976 108.5 -51.3 0.4040 14 C4 CG M 10 6 4 1.528 110.8 53.3 0.2600 15 H4 H1 E 14 10 6 1.100 109.8 -171.3 0.0000 16 C5 CG 3 14 10 6 1.435 110.0 -52.7 0.0490 17 H5 H1 E 16 14 10 1.105 109.1 -66.3 0.0000 18 O5 OS E 16 14 10 1.412 112.0 54.9 -0.4140 19 C6 C B 16 14 10 1.517 111.3 174.1 0.8380 20 O6A O2 E 19 16 14 1.230 120.0 2.9 -0.7940 21 O6B O2 E 19 16 14 1.230 120.0 179.0 -0.7940 22 O4 OS M 14 10 6 1.430 109.6 68.1 -0.4530 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE 2,3-BETA-L-GALACTURONIC RESP 0.010 HF/6-31G*//HF/6-31G* 23oB.dat ZoB INT 0 CORRECT OMIT DU BEG -1.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3010 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 -175.5 0.3830 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2590 9 H3 H1 E 8 6 4 1.101 108.4 -65.8 0.0000 10 O3 OS E 8 6 4 1.421 108.7 173.5 -0.4980 11 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2600 12 H4 H1 E 11 8 6 1.100 109.8 -171.3 0.0000 13 O4 OH S 11 8 6 1.430 109.6 68.1 -0.6610 14 H4O HO E 13 11 8 0.958 109.2 139.6 0.4020 15 C5 CG 3 11 8 6 1.435 110.0 -52.7 0.0490 16 H5 H1 E 15 11 8 1.105 109.1 -66.3 0.0000 17 O5 OS E 15 11 8 1.412 112.0 54.9 -0.4140 18 C6 C B 15 11 8 1.517 111.3 174.1 0.8380 19 O6A O2 E 18 15 11 1.230 120.0 2.9 -0.7940 20 O6B O2 E 18 15 11 1.230 120.0 179.0 -0.7940 21 O2 OS M 6 4 3 1.415 109.5 66.0 -0.5250 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE 2,4-BETA-L-GALACTURONIC RESP 0.010 HF/6-31G*//HF/6-31G* 24oB.dat YoB INT 0 CORRECT OMIT DU BEG -1.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3010 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 -175.5 0.3830 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2590 9 H3 H1 E 8 6 4 1.101 108.4 -65.8 0.0000 10 O3 OH S 8 6 4 1.421 108.7 173.5 -0.7080 11 H3O HO E 10 8 6 0.976 108.5 -51.3 0.4040 12 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2600 13 H4 H1 E 12 8 6 1.100 109.8 -171.3 0.0000 14 O4 OS E 12 8 6 1.430 109.6 68.1 -0.4530 15 C5 CG 3 12 8 6 1.435 110.0 -52.7 0.0490 16 H5 H1 E 15 12 8 1.105 109.1 -66.3 0.0000 17 O5 OS E 15 12 8 1.412 112.0 54.9 -0.4140 18 C6 C B 15 12 8 1.517 111.3 174.1 0.8380 19 O6A O2 E 18 15 12 1.230 120.0 2.9 -0.7940 20 O6B O2 E 18 15 12 1.230 120.0 179.0 -0.7940 21 O2 OS M 6 4 3 1.415 109.5 66.0 -0.5250 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE 3,4-BETA-L-GALACTURONIC RESP 0.010 HF/6-31G*//HF/6-31G* 34oB.dat WoB INT 0 CORRECT OMIT DU BEG -1.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3010 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 -175.5 0.3830 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 O2 OH S 6 4 3 1.415 109.5 66.0 -0.7320 9 H2O HO E 8 6 4 0.957 110.0 149.4 0.4010 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2590 11 H3 H1 E 10 6 4 1.101 108.4 -65.8 0.0000 12 C4 CG 3 10 6 4 1.528 110.8 53.3 0.2600 13 H4 H1 E 12 10 6 1.100 109.8 -171.3 0.0000 14 O4 OS E 12 10 6 1.430 109.6 68.1 -0.4530 15 C5 CG 3 12 10 6 1.435 110.0 -52.7 0.0490 16 H5 H1 E 15 12 10 1.105 109.1 -66.3 0.0000 17 O5 OS E 15 12 10 1.412 112.0 54.9 -0.4140 18 C6 C B 15 12 10 1.517 111.3 174.1 0.8380 19 O6A O2 E 18 15 12 1.230 120.0 2.9 -0.7940 20 O6B O2 E 18 15 12 1.230 120.0 179.0 -0.7940 21 O3 OS M 10 6 4 1.421 108.7 173.5 -0.4980 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE 2,3,4-BETA-L-GALACTURONIC RESP 0.010 HF/6-31G*//HF/6-31G* 234oB.dat ToB INT 0 CORRECT OMIT DU BEG -1.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3010 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 -175.5 0.3830 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2590 9 H3 H1 E 8 6 4 1.101 108.4 -65.8 0.0000 10 O3 OS E 8 6 4 1.421 108.7 173.5 -0.4980 11 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2600 12 H4 H1 E 11 8 6 1.100 109.8 -171.3 0.0000 13 O4 OS E 11 8 6 1.430 109.6 68.1 -0.4530 14 C5 CG 3 11 8 6 1.435 110.0 -52.7 0.0490 15 H5 H1 E 14 11 8 1.105 109.1 -66.3 0.0000 16 O5 OS E 14 11 8 1.412 112.0 54.9 -0.4140 17 C6 C B 14 11 8 1.517 111.3 174.1 0.8380 18 O6A O2 E 17 14 11 1.230 120.0 2.9 -0.7940 19 O6B O2 E 17 14 11 1.230 120.0 179.0 -0.7940 20 O2 OS M 6 4 3 1.415 109.5 66.0 -0.5250 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE 1-[ALPHA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1la.dat 1LA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.421 113.9 60.0 0.4650 6 H1 H2 E 5 4 3 1.102 110.7 -56.2 0.0000 7 C2 CG 3 5 4 3 1.524 107.4 -171.5 0.3390 8 H2 H1 E 7 5 4 1.105 108.8 171.5 0.0000 9 O2 OH S 7 5 4 1.415 106.3 52.4 -0.7240 10 H2O HO E 9 7 5 0.957 110.0 -74.9 0.4310 11 C3 CG 3 7 5 4 1.529 110.3 -67.6 0.2530 12 H3 H1 E 11 7 5 1.101 109.0 65.8 0.0000 13 O3 OH S 11 7 5 1.421 109.9 -173.3 -0.7010 14 H3O HO E 13 11 7 0.976 108.5 -70.1 0.4330 15 C4 CG 3 11 7 5 1.519 110.6 -53.3 0.2040 16 H4 H1 E 15 11 7 1.100 109.6 171.1 0.0000 17 O4 OH S 15 11 7 1.430 109.6 -68.4 -0.6730 18 H4O HO E 17 15 11 0.958 109.2 115.2 0.4360 19 C5 CG 3 15 11 7 1.528 110.1 52.8 0.2160 20 H5 H1 E 19 15 11 1.105 108.8 65.6 0.0000 21 O5 OS E 19 15 11 1.435 110.8 -54.4 -0.5270 22 C6 CG 3 19 15 11 1.517 113.3 -174.2 0.3080 23 H61 H1 E 22 19 15 1.092 108.3 57.1 0.0000 24 H62 H1 E 22 19 15 1.093 108.8 -54.9 0.0000 25 O6 OH S 22 19 15 1.413 112.7 178.9 -0.6840 26 H6O HO E 25 22 19 0.955 108.1 96.0 0.4180 LOOP O5 C1 DONE 0-[ALPHA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 0la.dat 0LA INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4650 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.3390 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.7240 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4310 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.2530 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0000 12 O3 OH S 10 6 4 1.421 109.9 -173.3 -0.7010 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.4330 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.2040 15 H4 H1 E 14 10 6 1.100 109.6 171.1 0.0000 16 O4 OH S 14 10 6 1.430 109.6 -68.4 -0.6730 17 H4O HO E 16 14 10 0.958 109.2 115.2 0.4360 18 C5 CG M 14 10 6 1.528 110.1 52.8 0.2160 19 H5 H1 E 18 14 10 1.105 108.8 65.6 0.0000 20 O5 OS E 18 14 10 1.435 110.8 -54.4 -0.5270 21 C6 CG M 18 14 10 1.517 113.3 -174.2 0.3080 22 H61 H1 E 21 18 14 1.092 108.3 57.1 0.0000 23 H62 H1 E 21 18 14 1.093 108.8 -54.9 0.0000 24 O6 OH M 21 18 14 1.413 112.7 178.9 -0.6840 25 H6O HO E 24 21 18 0.955 108.1 96.0 0.4180 LOOP O5 C1 DONE 2-[ALPHA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2la.dat 2LA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4650 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.3390 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.2530 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0000 10 O3 OH S 8 6 4 1.421 109.9 -173.3 -0.7010 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0.4330 12 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.2040 13 H4 H1 E 12 8 6 1.100 109.6 171.1 0.0000 14 O4 OH S 12 8 6 1.430 109.6 -68.4 -0.6730 15 H4O HO E 14 12 8 0.958 109.2 115.2 0.4360 16 C5 CG 3 12 8 6 1.528 110.1 52.8 0.2160 17 H5 H1 E 16 12 8 1.105 108.8 65.6 0.0000 18 O5 OS E 16 12 8 1.435 110.8 -54.4 -0.5270 19 C6 CG 3 16 12 8 1.517 113.3 -174.2 0.3080 20 H61 H1 E 19 16 12 1.092 108.3 57.1 0.0000 21 H62 H1 E 19 16 12 1.093 108.8 -54.9 0.0000 22 O6 OH S 19 16 12 1.413 112.7 178.9 -0.6840 23 H6O HO E 22 19 16 0.955 108.1 96.0 0.4180 24 O2 OS M 6 4 3 1.415 106.3 52.4 -0.4870 LOOP O5 C1 DONE 3-[ALPHA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 3la.dat 3LA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4650 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.3390 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.7240 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4310 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.2530 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0000 12 C4 CG 3 10 6 4 1.519 110.6 -53.3 0.2040 13 H4 H1 E 12 10 6 1.100 109.6 171.1 0.0000 14 O4 OH S 12 10 6 1.430 109.6 -68.4 -0.6730 15 H4O HO E 14 12 10 0.958 109.2 115.2 0.4360 16 C5 CG 3 12 10 6 1.528 110.1 52.8 0.2160 17 H5 H1 E 16 12 10 1.105 108.8 65.6 0.0000 18 O5 OS E 16 12 10 1.435 110.8 -54.4 -0.5270 19 C6 CG 3 16 12 10 1.517 113.3 -174.2 0.3080 20 H61 H1 E 19 16 12 1.092 108.3 57.1 0.0000 21 H62 H1 E 19 16 12 1.093 108.8 -54.9 0.0000 22 O6 OH S 19 16 12 1.413 112.7 178.9 -0.6840 23 H6O HO E 22 19 16 0.955 108.1 96.0 0.4180 24 O3 OS M 10 6 4 1.421 109.9 -173.3 -0.4620 LOOP O5 C1 DONE 4-[ALPHA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 4la.dat 4LA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4650 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.3390 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.7240 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4310 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.2530 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0000 12 O3 OH S 10 6 4 1.421 109.9 -173.3 -0.7010 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.4330 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.2040 15 H4 H1 E 14 10 6 1.100 109.6 171.1 0.0000 16 C5 CG 3 14 10 6 1.528 110.1 52.8 0.2160 17 H5 H1 E 16 14 10 1.105 108.8 65.6 0.0000 18 O5 OS E 16 14 10 1.435 110.8 -54.4 -0.5270 19 C6 CG 3 16 14 10 1.517 113.3 -174.2 0.3080 20 H61 H1 E 19 16 14 1.092 108.3 57.1 0.0000 21 H62 H1 E 19 16 14 1.093 108.8 -54.9 0.0000 22 O6 OH S 19 16 14 1.413 112.7 178.9 -0.6840 23 H6O HO E 22 19 16 0.955 108.1 96.0 0.4180 24 O4 OS M 14 10 6 1.430 109.6 -68.4 -0.4310 LOOP O5 C1 DONE 6-[ALPHA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 6la.dat 6LA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4650 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.3390 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.7240 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4310 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.2530 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0000 12 O3 OH S 10 6 4 1.421 109.9 -173.3 -0.7010 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.4330 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.2040 15 H4 H1 E 14 10 6 1.100 109.6 171.1 0.0000 16 O4 OH S 14 10 6 1.430 109.6 -68.4 -0.6730 17 H4O HO E 16 14 10 0.958 109.2 115.2 0.4360 18 C5 CG M 14 10 6 1.528 110.1 52.8 0.2160 19 H5 H1 E 18 14 10 1.105 108.8 65.6 0.0000 20 O5 OS E 18 14 10 1.435 110.8 -54.4 -0.5270 21 C6 CG M 18 14 10 1.517 113.3 -174.2 0.3080 22 H61 H1 E 21 18 14 1.092 108.3 57.1 0.0000 23 H62 H1 E 21 18 14 1.093 108.8 -54.9 0.0000 24 O6 OS M 21 18 14 1.413 112.7 178.9 -0.4600 LOOP O5 C1 DONE 2,3-[ALPHA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 23la.dat ZLA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4650 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.3390 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.2530 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0000 10 O3 OS E 8 6 4 1.421 109.9 -173.3 -0.4620 11 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.2040 12 H4 H1 E 11 8 6 1.100 109.6 171.1 0.0000 13 O4 OH S 11 8 6 1.430 109.6 -68.4 -0.6730 14 H4O HO E 13 11 8 0.958 109.2 115.2 0.4360 15 C5 CG 3 11 8 6 1.528 110.1 52.8 0.2160 16 H5 H1 E 15 11 8 1.105 108.8 65.6 0.0000 17 O5 OS E 15 11 8 1.435 110.8 -54.4 -0.5270 18 C6 CG 3 15 11 8 1.517 113.3 -174.2 0.3080 19 H61 H1 E 18 15 11 1.092 108.3 57.1 0.0000 20 H62 H1 E 18 15 11 1.093 108.8 -54.9 0.0000 21 O6 OH S 18 15 11 1.413 112.7 178.9 -0.6840 22 H6O HO E 21 18 15 0.955 108.1 96.0 0.4180 23 O2 OS M 6 4 3 1.415 106.3 52.4 -0.4870 LOOP O5 C1 DONE 2,4-[ALPHA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 24la.dat YLA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4650 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.3390 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.2530 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0000 10 O3 OH S 8 6 4 1.421 109.9 -173.3 -0.7010 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0.4330 12 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.2040 13 H4 H1 E 12 8 6 1.100 109.6 171.1 0.0000 14 O4 OS E 12 8 6 1.430 109.6 -68.4 -0.4310 15 C5 CG 3 12 8 6 1.528 110.1 52.8 0.2160 16 H5 H1 E 15 12 8 1.105 108.8 65.6 0.0000 17 O5 OS E 15 12 8 1.435 110.8 -54.4 -0.5270 18 C6 CG 3 15 12 8 1.517 113.3 -174.2 0.3080 19 H61 H1 E 18 15 12 1.092 108.3 57.1 0.0000 20 H62 H1 E 18 15 12 1.093 108.8 -54.9 0.0000 21 O6 OH S 18 15 12 1.413 112.7 178.9 -0.6840 22 H6O HO E 21 18 15 0.955 108.1 96.0 0.4180 23 O2 OS M 6 4 3 1.415 106.3 52.4 -0.4870 LOOP O5 C1 DONE 2,6-[ALPHA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 26la.dat XLA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4650 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.3390 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.2530 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0000 10 O3 OH S 8 6 4 1.421 109.9 -173.3 -0.7010 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0.4330 12 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.2040 13 H4 H1 E 12 8 6 1.100 109.6 171.1 0.0000 14 O4 OH S 12 8 6 1.430 109.6 -68.4 -0.6730 15 H4O HO E 14 12 8 0.958 109.2 115.2 0.4360 16 C5 CG 3 12 8 6 1.528 110.1 52.8 0.2160 17 H5 H1 E 16 12 8 1.105 108.8 65.6 0.0000 18 O5 OS E 16 12 8 1.435 110.8 -54.4 -0.5270 19 C6 CG 3 16 12 8 1.517 113.3 -174.2 0.3080 20 H61 H1 E 19 16 12 1.092 108.3 57.1 0.0000 21 H62 H1 E 19 16 12 1.093 108.8 -54.9 0.0000 22 O6 OS E 19 16 12 1.413 112.7 178.9 -0.4600 23 O2 OS M 6 4 3 1.415 106.3 52.4 -0.4870 LOOP O5 C1 DONE 3,4-[ALPHA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 34la.dat WLA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4650 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.3390 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.7240 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4310 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.2530 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0000 12 C4 CG 3 10 6 4 1.519 110.6 -53.3 0.2040 13 H4 H1 E 12 10 6 1.100 109.6 171.1 0.0000 14 O4 OS E 12 10 6 1.430 109.6 -68.4 -0.4310 15 C5 CG 3 12 10 6 1.528 110.1 52.8 0.2160 16 H5 H1 E 15 12 10 1.105 108.8 65.6 0.0000 17 O5 OS E 15 12 10 1.435 110.8 -54.4 -0.5270 18 C6 CG 3 15 12 10 1.517 113.3 -174.2 0.3080 19 H61 H1 E 18 15 12 1.092 108.3 57.1 0.0000 20 H62 H1 E 18 15 12 1.093 108.8 -54.9 0.0000 21 O6 OH S 18 15 12 1.413 112.7 178.9 -0.6840 22 H6O HO E 21 18 15 0.955 108.1 96.0 0.4180 23 O3 OS M 10 6 4 1.421 109.9 -173.3 -0.4620 LOOP O5 C1 DONE 3,6-[ALPHA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 36la.dat VLA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4650 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.3390 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.7240 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4310 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.2530 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0000 12 C4 CG 3 10 6 4 1.519 110.6 -53.3 0.2040 13 H4 H1 E 12 10 6 1.100 109.6 171.1 0.0000 14 O4 OH S 12 10 6 1.430 109.6 -68.4 -0.6730 15 H4O HO E 14 12 10 0.958 109.2 115.2 0.4360 16 C5 CG 3 12 10 6 1.528 110.1 52.8 0.2160 17 H5 H1 E 16 12 10 1.105 108.8 65.6 0.0000 18 O5 OS E 16 12 10 1.435 110.8 -54.4 -0.5270 19 C6 CG 3 16 12 10 1.517 113.3 -174.2 0.3080 20 H61 H1 E 19 16 12 1.092 108.3 57.1 0.0000 21 H62 H1 E 19 16 12 1.093 108.8 -54.9 0.0000 22 O6 OS E 19 16 12 1.413 112.7 178.9 -0.4600 23 O3 OS M 10 6 4 1.421 109.9 -173.3 -0.4620 LOOP O5 C1 DONE 4,6-[ALPHA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 46la.dat ULA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4650 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.3390 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.7240 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4310 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.2530 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0000 12 O3 OH S 10 6 4 1.421 109.9 -173.3 -0.7010 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.4330 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.2040 15 H4 H1 E 14 10 6 1.100 109.6 171.1 0.0000 16 C5 CG 3 14 10 6 1.528 110.1 52.8 0.2160 17 H5 H1 E 16 14 10 1.105 108.8 65.6 0.0000 18 O5 OS E 16 14 10 1.435 110.8 -54.4 -0.5270 19 C6 CG 3 16 14 10 1.517 113.3 -174.2 0.3080 20 H61 H1 E 19 16 14 1.092 108.3 57.1 0.0000 21 H62 H1 E 19 16 14 1.093 108.8 -54.9 0.0000 22 O6 OS E 19 16 14 1.413 112.7 178.9 -0.4600 23 O4 OS M 14 10 6 1.430 109.6 -68.4 -0.4310 LOOP O5 C1 DONE 2,3,4-[ALPHA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 234la.dat TLA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4650 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.3390 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.2530 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0000 10 O3 OS E 8 6 4 1.421 109.9 -173.3 -0.4620 11 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.2040 12 H4 H1 E 11 8 6 1.100 109.6 171.1 0.0000 13 O4 OS E 11 8 6 1.430 109.6 -68.4 -0.4310 14 C5 CG 3 11 8 6 1.528 110.1 52.8 0.2160 15 H5 H1 E 14 11 8 1.105 108.8 65.6 0.0000 16 O5 OS E 14 11 8 1.435 110.8 -54.4 -0.5270 17 C6 CG 3 14 11 8 1.517 113.3 -174.2 0.3080 18 H61 H1 E 17 14 11 1.092 108.3 57.1 0.0000 19 H62 H1 E 17 14 11 1.093 108.8 -54.9 0.0000 20 O6 OH S 17 14 11 1.413 112.7 178.9 -0.6840 21 H6O HO E 20 17 14 0.955 108.1 96.0 0.4180 22 O2 OS M 6 4 3 1.415 106.3 52.4 -0.4870 LOOP O5 C1 DONE 2,3,6-[ALPHA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 236la.dat SLA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4650 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.3390 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.2530 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0000 10 O3 OS E 8 6 4 1.421 109.9 -173.3 -0.4620 11 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.2040 12 H4 H1 E 11 8 6 1.100 109.6 171.1 0.0000 13 O4 OH S 11 8 6 1.430 109.6 -68.4 -0.6730 14 H4O HO E 13 11 8 0.958 109.2 115.2 0.4360 15 C5 CG 3 11 8 6 1.528 110.1 52.8 0.2160 16 H5 H1 E 15 11 8 1.105 108.8 65.6 0.0000 17 O5 OS E 15 11 8 1.435 110.8 -54.4 -0.5270 18 C6 CG 3 15 11 8 1.517 113.3 -174.2 0.3080 19 H61 H1 E 18 15 11 1.092 108.3 57.1 0.0000 20 H62 H1 E 18 15 11 1.093 108.8 -54.9 0.0000 21 O6 OS E 18 15 11 1.413 112.7 178.9 -0.4600 22 O2 OS M 6 4 3 1.415 106.3 52.4 -0.4870 LOOP O5 C1 DONE 2,4,6-[ALPHA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 246la.dat RLA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4650 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.3390 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.2530 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0000 10 O3 OH S 8 6 4 1.421 109.9 -173.3 -0.7010 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0.4330 12 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.2040 13 H4 H1 E 12 8 6 1.100 109.6 171.1 0.0000 14 O4 OS E 12 8 6 1.430 109.6 -68.4 -0.4310 15 C5 CG 3 12 8 6 1.528 110.1 52.8 0.2160 16 H5 H1 E 15 12 8 1.105 108.8 65.6 0.0000 17 O5 OS E 15 12 8 1.435 110.8 -54.4 -0.5270 18 C6 CG 3 15 12 8 1.517 113.3 -174.2 0.3080 19 H61 H1 E 18 15 12 1.092 108.3 57.1 0.0000 20 H62 H1 E 18 15 12 1.093 108.8 -54.9 0.0000 21 O6 OS E 18 15 12 1.413 112.7 178.9 -0.4600 22 O2 OS M 6 4 3 1.415 106.3 52.4 -0.4870 LOOP O5 C1 DONE 3,4,6-[ALPHA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 346la.dat QLA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4650 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.3390 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.7240 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4310 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.2530 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0000 12 C4 CG 3 10 6 4 1.519 110.6 -53.3 0.2040 13 H4 H1 E 12 10 6 1.100 109.6 171.1 0.0000 14 O4 OS E 12 10 6 1.430 109.6 -68.4 -0.4310 15 C5 CG 3 12 10 6 1.528 110.1 52.8 0.2160 16 H5 H1 E 15 12 10 1.105 108.8 65.6 0.0000 17 O5 OS E 15 12 10 1.435 110.8 -54.4 -0.5270 18 C6 CG 3 15 12 10 1.517 113.3 -174.2 0.3080 19 H61 H1 E 18 15 12 1.092 108.3 57.1 0.0000 20 H62 H1 E 18 15 12 1.093 108.8 -54.9 0.0000 21 O6 OS E 18 15 12 1.413 112.7 178.9 -0.4600 22 O3 OS M 10 6 4 1.421 109.9 -173.3 -0.4620 LOOP O5 C1 DONE 2,3,4,6-[ALPHA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2346la.dat PLA INT 0 CORRECT OMIT DU BEG -0.5820 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4650 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.3390 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.2530 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0000 10 O3 OS E 8 6 4 1.421 109.9 -173.3 -0.4620 11 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.2040 12 H4 H1 E 11 8 6 1.100 109.6 171.1 0.0000 13 O4 OS E 11 8 6 1.430 109.6 -68.4 -0.4310 14 C5 CG 3 11 8 6 1.528 110.1 52.8 0.2160 15 H5 H1 E 14 11 8 1.105 108.8 65.6 0.0000 16 O5 OS E 14 11 8 1.435 110.8 -54.4 -0.5270 17 C6 CG 3 14 11 8 1.517 113.3 -174.2 0.3080 18 H61 H1 E 17 14 11 1.092 108.3 57.1 0.0000 19 H62 H1 E 17 14 11 1.093 108.8 -54.9 0.0000 20 O6 OS E 17 14 11 1.413 112.7 178.9 -0.4600 21 O2 OS M 6 4 3 1.415 106.3 52.4 -0.4870 LOOP O5 C1 DONE 1-[BETA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1lb.dat 1LB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.421 113.3 -60.0 0.3740 6 H1 H2 E 5 4 3 1.102 111.6 56.2 0.0000 7 O5 OS 3 5 4 3 1.412 112.9 -68.7 -0.4020 8 C5 CG 3 7 5 4 1.435 114.3 -179.7 0.1400 9 H5 H1 E 8 7 5 1.105 109.1 -60.7 0.0000 10 C6 CG 3 8 7 5 1.517 106.6 -177.2 0.3190 11 H61 H1 E 10 8 7 1.092 108.3 -178.0 0.0000 12 H62 H1 E 10 8 7 1.093 108.8 -59.0 0.0000 13 O6 OH S 10 8 7 1.413 112.7 65.2 -0.6930 14 H6O HO E 13 10 8 0.955 108.1 -58.1 0.4190 15 C4 CG 3 8 7 5 1.528 110.8 59.1 0.2030 16 H4 H1 E 15 8 7 1.100 109.8 -174.0 0.0000 17 O4 OH S 15 8 7 1.430 107.9 66.4 -0.6640 18 H4O HO E 17 15 8 0.958 109.2 -139.6 0.4370 19 C3 CG 3 15 8 7 1.519 110.1 -54.4 0.2590 20 H3 H1 E 19 15 8 1.101 108.4 -66.7 0.0000 21 O3 OH S 19 15 8 1.421 108.7 173.5 -0.6940 22 H3O HO E 21 19 15 0.976 108.5 51.3 0.4330 23 C2 CG 3 19 15 8 1.529 110.6 52.8 0.3570 24 H2 H1 E 23 19 15 1.105 104.4 63.4 0.0000 25 O2 OH S 23 19 15 1.415 109.5 -174.5 -0.7260 26 H2O HO E 25 23 19 0.957 110.0 -149.4 0.4320 LOOP C2 C1 DONE 0-[BETA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 0lb.dat 0LB INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3740 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4020 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.1400 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.3190 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6930 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4190 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.2030 15 H4 H1 E 14 7 6 1.100 109.8 -174.0 0.0000 16 O4 OH S 14 7 6 1.430 107.9 66.4 -0.6640 17 H4O HO E 16 14 7 0.958 109.2 -139.6 0.4370 18 C3 CG M 14 7 6 1.519 110.1 -54.4 0.2590 19 H3 H1 E 18 14 7 1.101 108.4 -66.7 0.0000 20 O3 OH S 18 14 7 1.421 108.7 173.5 -0.6940 21 H3O HO E 20 18 14 0.976 108.5 51.3 0.4330 22 C2 CG M 18 14 7 1.529 110.6 52.8 0.3570 23 H2 H1 E 22 18 14 1.105 104.4 63.4 0.0000 24 O2 OH S 22 18 14 1.415 109.5 -174.5 -0.7260 25 H2O HO E 24 22 18 0.957 110.0 -149.4 0.4320 LOOP C2 C1 DONE 6-[BETA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 6lb.dat 6LB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.374 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.402 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.140 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C4 CG 3 7 6 4 1.528 110.8 59.1 0.203 10 H4 H1 E 9 7 6 1.100 109.8 -174.0 0.0 11 O4 OH S 9 7 6 1.430 107.9 66.4 -0.664 12 H4O HO E 11 9 7 0.958 109.2 -139.6 0.437 13 C3 CG 3 9 7 6 1.519 110.1 -54.4 0.259 14 H3 H1 E 13 9 7 1.101 108.4 -66.7 0.0 15 O3 OH S 13 9 7 1.421 108.7 173.5 -0.695 16 H3O HO E 15 13 9 0.976 108.5 51.3 0.433 17 C2 CG B 13 9 7 1.529 110.6 52.8 0.357 18 H2 H1 E 17 13 9 1.105 104.4 63.4 0.0 19 O2 OH S 17 13 9 1.413 109.5 -174.5 -0.727 20 H2O HO E 19 17 13 0.957 110.0 -149.4 0.432 21 C6 CG M 7 6 4 1.517 106.6 -177.2 0.319 22 H61 H1 E 21 7 6 1.092 108.3 -178.0 0.0 23 H62 H1 E 21 7 6 1.093 108.8 -59.0 0.0 23 O6 OS M 21 7 6 1.413 112.7 65.2 -0.466 LOOP C2 C1 DONE 4-[BETA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 4lb.dat 4LB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3740 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4020 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.1400 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.3190 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6930 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4190 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.2030 15 H4 H1 E 14 7 6 1.100 109.8 -174.0 0.0000 16 C3 CG 3 14 7 6 1.519 110.1 -54.4 0.2590 17 H3 H1 E 16 14 7 1.101 108.4 -66.7 0.0000 18 O3 OH S 16 14 7 1.421 108.7 173.5 -0.6940 19 H3O HO E 18 16 14 0.976 108.5 51.3 0.4330 20 C2 CG B 16 14 7 1.529 110.6 52.8 0.3570 21 H2 H1 E 20 16 14 1.105 104.4 63.4 0.0000 22 O2 OH S 20 16 14 1.415 109.5 -174.5 -0.7260 23 H2O HO E 22 20 16 0.957 110.0 -149.4 0.4320 24 O4 OS M 14 7 6 1.430 107.9 66.4 -0.4210 LOOP C2 C1 DONE 3-[BETA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 3lb.dat 3LB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3740 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4020 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.1400 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.3190 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6930 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4190 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.2030 15 H4 H1 E 14 7 6 1.100 109.8 -174.0 0.0000 16 O4 OH S 14 7 6 1.430 107.9 66.4 -0.6640 17 H4O HO E 16 14 7 0.958 109.2 -139.6 0.4370 18 C3 CG M 14 7 6 1.519 110.1 -54.4 0.2590 19 H3 H1 E 18 14 7 1.101 108.4 -66.7 0.0000 20 C2 CG B 18 14 7 1.529 110.6 52.8 0.3570 21 H2 H1 E 20 18 14 1.105 104.4 63.4 0.0000 22 O2 OH S 20 18 14 1.415 109.5 -174.5 -0.7260 23 H2O HO E 22 20 18 0.957 110.0 -149.4 0.4320 24 O3 OS M 18 14 7 1.421 108.7 173.5 -0.4550 LOOP C2 C1 DONE 2-[BETA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2lb.dat 2LB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3740 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4020 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.1400 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.3190 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6930 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4190 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.2030 15 H4 H1 E 14 7 6 1.100 109.8 -174.0 0.0000 16 O4 OH S 14 7 6 1.430 107.9 66.4 -0.6640 17 H4O HO E 16 14 7 0.958 109.2 -139.6 0.4370 18 C3 CG M 14 7 6 1.519 110.1 -54.4 0.2590 19 H3 H1 E 18 14 7 1.101 108.4 -66.7 0.0000 20 O3 OH S 18 14 7 1.421 108.7 173.5 -0.6940 21 H3O HO E 20 18 14 0.976 108.5 51.3 0.4330 22 C2 CG M 18 14 7 1.529 110.6 52.8 0.3570 23 H2 H1 E 22 18 14 1.105 104.4 63.4 0.0000 24 O2 OS M 22 18 14 1.415 109.5 -174.5 -0.4880 LOOP C2 C1 DONE 4,6-[BETA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 46lb.dat ULB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.374 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.402 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.140 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.319 10 O6 OS E 9 7 6 1.413 112.7 65.2 -0.467 11 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 12 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.203 14 H4 H1 E 13 7 6 1.100 109.8 -174.0 0.0 15 C3 CG 3 13 7 6 1.519 110.1 -54.4 0.259 16 H3 H1 E 15 13 7 1.101 108.4 -66.7 0.0 17 O3 OH S 15 13 7 1.421 108.7 173.5 -0.695 18 H3O HO E 17 15 13 0.976 108.5 51.3 0.433 19 C2 CG B 15 13 7 1.529 110.6 52.8 0.357 20 H2 H1 E 19 15 13 1.105 104.4 63.4 0.0 21 O2 OH S 19 15 13 1.415 109.5 -174.5 -0.727 22 H2O HO E 21 19 15 0.957 110.0 -149.4 0.432 23 O4 OS M 13 7 6 1.430 107.9 66.4 -0.420 LOOP C2 C1 DONE 3,6-[BETA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 36lb.dat VLB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.374 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.402 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.140 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.319 10 O6 OS E 9 7 6 1.413 112.7 65.2 -0.467 11 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 12 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.203 14 H4 H1 E 13 7 6 1.100 109.8 -174.0 0.0 15 O4 OH S 13 7 6 1.430 107.9 66.4 -0.664 16 H4O HO E 15 13 7 0.958 109.2 -139.6 0.437 17 C3 CG M 13 7 6 1.519 110.1 -54.4 0.259 18 H3 H1 E 17 13 7 1.101 108.4 -66.7 0.0 19 C2 CG B 17 13 7 1.529 110.6 52.8 0.357 20 H2 H1 E 19 17 13 1.105 104.4 63.4 0.0 21 O2 OH S 19 17 13 1.415 109.5 -174.5 -0.727 22 H2O HO E 21 19 17 0.955 108.1 96.0 0.432 23 O3 OS M 17 13 7 1.421 108.7 173.5 -0.455 LOOP C2 C1 DONE 2,6-[BETA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 26lb.dat XLB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.374 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.402 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.140 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.319 10 O6 OS E 9 7 6 1.413 112.7 65.2 -0.467 11 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 12 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.203 14 H4 H1 E 13 7 6 1.100 109.8 -174.0 0.0 15 O4 OH S 13 7 6 1.430 107.9 66.4 -0.664 16 H4O HO E 15 13 7 0.958 109.2 -139.6 0.437 17 C3 CG M 13 7 6 1.519 110.1 -54.4 0.259 18 H3 H1 E 17 13 7 1.101 108.4 -66.7 0.0 19 O3 OH S 17 13 7 1.421 108.7 173.5 -0.695 20 H3O HO E 19 17 13 0.976 108.5 51.3 0.433 21 C2 CG M 17 13 7 1.529 110.6 52.8 0.357 22 H2 H1 E 21 17 13 1.105 104.4 63.4 0.0 23 O2 OS M 21 17 13 1.414 109.5 -174.5 -0.488 LOOP C2 C1 DONE 3,4-[BETA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 34lb.dat WLB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3740 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4020 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.1400 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.3190 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6930 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4190 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.2030 15 H4 H1 E 14 7 6 1.100 109.8 -174.0 0.0000 16 C3 CG 3 14 7 6 1.519 110.1 -54.4 0.2590 17 H3 H1 E 16 14 7 1.101 108.4 -66.7 0.0000 18 O3 OS E 16 14 7 1.421 108.7 173.5 -0.4550 19 C2 CG B 16 14 7 1.529 110.6 52.8 0.3570 20 H2 H1 E 19 16 14 1.105 104.4 63.4 0.0000 21 O2 OH S 19 16 14 1.415 109.5 -174.5 -0.7260 22 H2O HO E 21 19 16 0.957 110.0 -149.4 0.4320 23 O4 OS M 14 7 6 1.430 107.9 66.4 -0.4210 LOOP C2 C1 DONE 2,4-[BETA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 24lb.dat YLB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3740 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4020 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.1400 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.3190 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6930 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4190 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.2030 15 H4 H1 E 14 7 6 1.100 109.8 -174.0 0.0000 16 C3 CG 3 14 7 6 1.519 110.1 -54.4 0.2590 17 H3 H1 E 16 14 7 1.101 108.4 -66.7 0.0000 18 O3 OH S 16 14 7 1.421 108.7 173.5 -0.6940 19 H3O HO E 18 16 14 0.976 108.5 51.3 0.4330 20 C2 CG B 16 14 7 1.529 110.6 52.8 0.3570 21 H2 H1 E 20 16 14 1.105 104.4 63.4 0.0000 22 O2 OS E 20 16 14 1.415 109.5 -174.5 -0.4880 23 O4 OS M 14 7 6 1.430 107.9 66.4 -0.4210 LOOP C2 C1 DONE 2,3-[BETA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 23lb.dat ZLB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3740 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4020 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.1400 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.3190 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6930 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4190 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.2030 15 H4 H1 E 14 7 6 1.100 109.8 -174.0 0.0000 16 O4 OH S 14 7 6 1.430 107.9 66.4 -0.6640 17 H4O HO E 16 14 7 0.958 109.2 -139.6 0.4370 18 C3 CG M 14 7 6 1.519 110.1 -54.4 0.2590 19 H3 H1 E 18 14 7 1.101 108.4 -66.7 0.0000 20 C2 CG B 18 14 7 1.529 110.6 52.8 0.3570 21 H2 H1 E 20 18 14 1.105 104.4 63.4 0.0000 22 O2 OS E 20 18 14 1.415 109.5 -174.5 -0.4880 23 O3 OS M 18 14 7 1.421 108.7 173.5 -0.4550 LOOP C2 C1 DONE 3,4,6-[BETA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 346lb.dat QLB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.374 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.402 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.140 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.319 10 O6 OS E 9 7 6 1.413 112.7 65.2 -0.467 11 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 12 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.203 14 H4 H1 E 13 7 6 1.100 109.8 -174.0 0.0 15 O4 OS E 13 7 6 1.430 107.9 66.4 -0.420 16 C3 CG M 13 7 6 1.519 110.1 -54.4 0.259 17 H3 H1 E 16 13 7 1.101 108.4 -66.7 0.0 18 C2 CG B 16 13 7 1.529 110.6 52.8 0.357 19 H2 H1 E 18 16 13 1.105 104.4 63.4 0.0 20 O2 OH S 18 16 13 1.415 109.5 -174.5 -0.727 21 H2O HO E 20 18 16 0.955 108.1 96.0 0.432 22 O3 OS M 16 13 7 1.421 108.7 173.5 -0.456 LOOP C2 C1 DONE 2,4,6-[BETA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 246lb.dat RLB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.374 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.402 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.140 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.319 10 O6 OS E 9 7 6 1.413 112.7 65.2 -0.467 11 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 12 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.203 14 H4 H1 E 13 7 6 1.100 109.8 -174.0 0.0 15 O4 OS E 13 7 6 1.430 107.9 66.4 -0.421 16 C3 CG M 13 7 6 1.519 110.1 -54.4 0.259 17 H3 H1 E 16 13 7 1.101 108.4 -66.7 0.0 18 O3 OH S 16 13 7 1.421 108.7 173.5 -0.695 19 H3O HO E 18 16 13 0.976 108.5 51.3 0.433 20 C2 CG M 16 13 7 1.529 110.6 52.8 0.357 21 H2 H1 E 20 16 13 1.105 104.4 63.4 0.0 22 O2 OS M 20 16 13 1.415 109.5 -174.5 -0.488 LOOP C2 C1 DONE 2,3,6-[BETA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 236lb.dat SLB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.374 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.402 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.140 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.319 10 O6 OS E 9 7 6 1.413 112.7 65.2 -0.467 11 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 12 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.203 14 H4 H1 E 13 7 6 1.100 109.8 -174.0 0.0 15 O4 OH S 13 7 6 1.430 107.9 66.4 -0.664 16 H4O HO E 15 13 7 0.958 109.2 -139.6 0.437 17 C3 CG M 13 7 6 1.519 110.1 -54.4 0.259 18 H3 H1 E 17 13 7 1.101 108.4 -66.7 0.0 19 O3 OS E 17 13 7 1.421 108.7 173.5 -0.456 20 C2 CG M 17 13 7 1.529 110.6 52.8 0.357 22 H2 H1 E 20 17 13 1.105 104.4 63.4 0.0 23 O2 OS M 20 17 13 1.415 109.5 -174.5 -0.488 LOOP C2 C1 DONE 2,3,4-[BETA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 234lb.dat TLB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3740 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4020 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.1400 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.3190 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6930 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4190 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.2030 15 H4 H1 E 14 7 6 1.100 109.8 -174.0 0.0000 16 C3 CG 3 14 7 6 1.519 110.1 -54.4 0.2590 17 H3 H1 E 16 14 7 1.101 108.4 -66.7 0.0000 18 O3 OS E 16 14 7 1.421 108.7 173.5 -0.4550 19 C2 CG B 16 14 7 1.529 110.6 52.8 0.3570 20 H2 H1 E 19 16 14 1.105 104.4 63.4 0.0000 21 O2 OS E 19 16 14 1.415 109.5 -174.5 -0.4880 22 O4 OS M 14 7 6 1.430 107.9 66.4 -0.4210 LOOP C2 C1 DONE 2,3,4,6-[BETA-D-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2346lb.dat PLB INT 0 CORRECT OMIT DU BEG -0.5820 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.374 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.402 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.140 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.319 10 O6 OS E 9 7 6 1.413 112.7 65.2 -0.467 11 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 12 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.203 14 H4 H1 E 13 7 6 1.100 109.8 -174.0 0.0 15 O4 OS E 13 7 6 1.430 107.9 66.4 -0.420 16 C3 CG M 13 7 6 1.519 110.1 -54.4 0.259 17 H3 H1 E 16 13 7 1.101 108.4 -66.7 0.0 18 O3 OS E 16 13 7 1.421 108.7 173.5 -0.457 19 C2 CG M 16 13 7 1.529 110.6 52.8 0.357 20 H2 H1 E 19 16 13 1.105 104.4 63.4 0.0 21 O2 OS M 19 16 13 1.415 109.5 -174.5 -0.488 LOOP C2 C1 DONE 1-[ALPHA-L-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1lA.dat 1lA INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.421 113.3 -60.0 0.4650 6 H1 H2 E 5 4 3 1.102 110.7 56.2 0.0000 7 O5 OS 3 5 4 3 1.435 107.9 -66.3 -0.5270 8 C5 CG 3 7 5 4 1.434 114.3 -59.5 0.2160 9 H5 H1 E 8 7 5 1.105 109.1 60.8 0.0000 10 C6 CG 3 8 7 5 1.517 106.7 177.2 0.3080 11 H61 H1 E 10 8 7 1.092 108.3 65.1 0.0000 12 H62 H1 E 10 8 7 1.093 108.8 177.1 0.0000 13 O6 OH S 10 8 7 1.413 112.7 -56.7 -0.6840 14 H6O HO E 13 10 8 0.955 108.1 -96.0 0.4180 15 C4 CG 3 8 7 5 1.519 110.8 -59.0 0.2040 16 H4 H1 E 15 8 7 1.100 107.7 173.8 0.0000 17 O4 OH S 15 8 7 1.430 110.0 -66.6 -0.6730 18 H4O HO E 17 15 8 0.958 109.2 6.1 0.4360 19 C3 CG 3 15 8 7 1.529 110.3 54.4 0.2530 20 H3 H1 E 19 15 8 1.101 109.2 67.3 0.0000 21 O3 OH S 19 15 8 1.421 106.9 -173.5 -0.7010 22 H3O HO E 21 19 15 0.976 108.5 -168.6 0.4330 23 C2 CG B 19 15 8 1.524 111.6 -53.4 0.3390 24 H2 H1 E 23 19 15 1.105 110.2 -65.2 0.0000 25 O2 OH S 23 19 15 1.415 110.8 172.2 -0.7240 26 H2O HO E 25 23 19 0.957 110.0 -44.9 0.4310 LOOP C2 C1 DONE [ALPHA-L-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 0lA.dat 0lA INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4650 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.5270 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.2160 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.3080 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 O6 OH S 9 7 6 1.413 112.7 -56.7 -0.6840 13 H6O HO E 12 9 7 0.955 108.1 -96.0 0.4180 14 C4 CG M 7 6 4 1.519 110.8 -59.0 0.2040 15 H4 H1 E 14 7 6 1.100 107.7 173.8 0.0000 16 O4 OH S 14 7 6 1.430 110.0 -66.6 -0.6730 17 H4O HO E 16 14 7 0.958 109.2 6.1 0.4360 18 C3 CG M 14 7 6 1.529 110.3 54.4 0.2530 19 H3 H1 E 18 14 7 1.101 109.2 67.3 0.0000 20 O3 OH S 18 14 7 1.421 106.9 -173.5 -0.7010 21 H3O HO E 20 18 14 0.976 108.5 -168.6 0.4330 22 C2 CG B 18 14 7 1.524 111.6 -53.4 0.3390 23 H2 H1 E 22 18 14 1.105 110.2 -65.2 0.0000 24 O2 OH S 22 18 14 1.415 110.8 172.2 -0.7240 25 H2O HO E 24 22 18 0.957 110.0 -44.9 0.4310 LOOP C2 C1 DONE 6-[ALPHA-L-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 6lA.dat 6lA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4650 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.5270 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.2160 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C4 CG 3 7 6 4 1.519 110.8 -59.0 0.2040 10 H4 H1 E 9 7 6 1.100 107.7 173.8 0.0000 11 O4 OH S 9 7 6 1.430 110.0 -66.6 -0.6730 12 H4O HO E 11 9 7 0.958 109.2 6.1 0.4360 13 C3 CG 3 9 7 6 1.529 110.3 54.4 0.2530 14 H3 H1 E 13 9 7 1.101 109.2 67.3 0.0000 15 O3 OH S 13 9 7 1.421 106.9 -173.5 -0.7010 16 H3O HO E 15 13 9 0.976 108.5 -168.6 0.4330 17 C2 CG B 13 9 7 1.524 111.6 -53.4 0.3390 18 H2 H1 E 17 13 9 1.105 110.2 -65.2 0.0000 19 O2 OH S 17 13 9 1.415 110.8 172.2 -0.7240 20 H2O HO E 19 17 13 0.957 110.0 -44.9 0.4310 21 C6 CG 3 7 6 4 1.517 106.7 177.2 0.3080 22 H61 H1 E 21 7 6 1.092 108.3 65.1 0.0000 23 H62 H1 E 21 7 6 1.093 108.8 177.1 0.0000 24 O6 OS M 21 7 6 1.413 112.7 -56.7 -0.4600 LOOP C2 C1 DONE 4-[ALPHA-L-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 4lA.dat 4lA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4650 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.5270 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.2160 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.3080 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 O6 OH S 9 7 6 1.413 112.7 -56.7 -0.6840 13 H6O HO E 12 9 7 0.955 108.1 -96.0 0.4180 14 C4 CG M 7 6 4 1.519 110.8 -59.0 0.2040 15 H4 H1 E 14 7 6 1.100 107.7 173.8 0.0000 16 C3 CG 3 14 7 6 1.529 110.3 54.4 0.2530 17 H3 H1 E 16 14 7 1.101 109.2 67.3 0.0000 18 O3 OH S 16 14 7 1.421 106.9 -173.5 -0.7010 19 H3O HO E 18 16 14 0.976 108.5 -168.6 0.4330 20 C2 CG B 16 14 7 1.524 111.6 -53.4 0.3390 21 H2 H1 E 20 16 14 1.105 110.2 -65.2 0.0000 22 O2 OH S 20 16 14 1.415 110.8 172.2 -0.7240 23 H2O HO E 22 20 16 0.957 110.0 -44.9 0.4310 24 O4 OS M 14 7 6 1.430 110.0 -66.6 -0.4310 LOOP C2 C1 DONE 3-[ALPHA-L-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 3lA.dat 3lA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4650 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.5270 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.2160 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.3080 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 O6 OH S 9 7 6 1.413 112.7 -56.7 -0.6840 13 H6O HO E 12 9 7 0.955 108.1 -96.0 0.4180 14 C4 CG M 7 6 4 1.519 110.8 -59.0 0.2040 15 H4 H1 E 14 7 6 1.100 107.7 173.8 0.0000 16 O4 OH S 14 7 6 1.430 110.0 -66.6 -0.6730 17 H4O HO E 16 14 7 0.958 109.2 6.1 0.4360 18 C3 CG M 14 7 6 1.529 110.3 54.4 0.2530 19 H3 H1 E 18 14 7 1.101 109.2 67.3 0.0000 20 C2 CG B 18 14 7 1.524 111.6 -53.4 0.3390 21 H2 H1 E 20 18 14 1.105 110.2 -65.2 0.0000 22 O2 OH S 20 18 14 1.415 110.8 172.2 -0.7240 23 H2O HO E 22 20 18 0.957 110.0 -44.9 0.4310 24 O3 OS M 18 14 7 1.421 106.9 -173.5 -0.4620 LOOP C2 C1 DONE 2-[ALPHA-L-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2lA.dat 2lA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4650 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.5270 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.2160 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.3080 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 O6 OH S 9 7 6 1.413 112.7 -56.7 -0.6840 13 H6O HO E 12 9 7 0.955 108.1 -96.0 0.4180 14 C4 CG M 7 6 4 1.519 110.8 -59.0 0.2040 15 H4 H1 E 14 7 6 1.100 107.7 173.8 0.0000 16 O4 OH S 14 7 6 1.430 110.0 -66.6 -0.6730 17 H4O HO E 16 14 7 0.958 109.2 6.1 0.4360 18 C3 CG M 14 7 6 1.529 110.3 54.4 0.2530 19 H3 H1 E 18 14 7 1.101 109.2 67.3 0.0000 20 O3 OH S 18 14 7 1.421 106.9 -173.5 -0.7010 21 H3O HO E 20 18 14 0.976 108.5 -168.6 0.4330 22 C2 CG B 18 14 7 1.524 111.6 -53.4 0.3390 23 H2 H1 E 22 18 14 1.105 110.2 -65.2 0.0000 24 O2 OS M 22 18 14 1.415 110.8 172.2 -0.4870 LOOP C2 C1 DONE 4,6-[ALPHA-L-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 46lA.dat UlA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4650 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.5270 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.2160 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.3080 10 O6 OS E 9 7 6 1.413 112.7 -56.7 -0.4600 11 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 12 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 13 C4 CG 3 7 6 4 1.519 110.8 -59.0 0.2040 14 H4 H1 E 13 7 6 1.100 107.7 173.8 0.0000 15 C3 CG 3 13 7 6 1.529 110.3 54.4 0.2530 16 H3 H1 E 15 13 7 1.101 109.2 67.3 0.0000 17 O3 OH S 15 13 7 1.421 106.9 -173.5 -0.7010 18 H3O HO E 17 15 13 0.976 108.5 -168.6 0.4330 19 C2 CG B 15 13 7 1.524 111.6 -53.4 0.3390 20 H2 H1 E 19 15 13 1.105 110.2 -65.2 0.0000 21 O2 OH S 19 15 13 1.415 110.8 172.2 -0.7240 22 H2O HO E 21 19 15 0.957 110.0 -44.9 0.4310 23 O4 OS M 13 7 6 1.430 110.0 -66.6 -0.4310 LOOP C2 C1 DONE 3,6-[ALPHA-L-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 36lA.dat VlA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4650 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.5270 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.2160 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.3080 10 O6 OS E 9 7 6 1.413 112.7 -56.7 -0.4600 11 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 12 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 13 C4 CG 3 7 6 4 1.519 110.8 -59.0 0.2040 14 H4 H1 E 13 7 6 1.100 107.7 173.8 0.0000 15 O4 OH S 13 7 6 1.430 110.0 -66.6 -0.6730 16 H4O HO E 15 13 7 0.958 109.2 6.1 0.4360 17 C3 CG 3 13 7 6 1.529 110.3 54.4 0.2530 18 H3 H1 E 17 13 7 1.101 109.2 67.3 0.0000 19 C2 CG B 17 13 7 1.524 111.6 -53.4 0.3390 20 H2 H1 E 19 17 13 1.105 110.2 -65.2 0.0000 21 O2 OH S 19 17 13 1.415 110.8 172.2 -0.7240 22 H2O HO E 21 19 17 0.957 110.0 -44.9 0.4310 23 O3 OS M 17 13 7 1.421 106.9 -173.5 -0.4620 LOOP C2 C1 DONE 2,6-[ALPHA-L-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 26lA.dat XlA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4650 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.5270 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.2160 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.3080 10 O6 OS E 9 7 6 1.413 112.7 -56.7 -0.4600 11 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 12 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 13 C4 CG 3 7 6 4 1.519 110.8 -59.0 0.2040 14 H4 H1 E 13 7 6 1.100 107.7 173.8 0.0000 15 O4 OH S 13 7 6 1.430 110.0 -66.6 -0.6730 16 H4O HO E 15 13 7 0.958 109.2 6.1 0.4360 17 C3 CG 3 13 7 6 1.529 110.3 54.4 0.2530 18 H3 H1 E 17 13 7 1.101 109.2 67.3 0.0000 19 O3 OH S 17 13 7 1.421 106.9 -173.5 -0.7010 20 H3O HO E 19 17 13 0.976 108.5 -168.6 0.4330 21 C2 CG B 17 13 7 1.524 111.6 -53.4 0.3390 22 H2 H1 E 21 17 13 1.105 110.2 -65.2 0.0000 23 O2 OS M 21 17 13 1.415 110.8 172.2 -0.4870 LOOP C2 C1 DONE 3,4-[ALPHA-L-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 34lA.dat WlA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4650 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.5270 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.2160 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.3080 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 O6 OH S 9 7 6 1.413 112.7 -56.7 -0.6840 13 H6O HO E 12 9 7 0.955 108.1 -96.0 0.4180 14 C4 CG M 7 6 4 1.519 110.8 -59.0 0.2040 15 H4 H1 E 14 7 6 1.100 107.7 173.8 0.0000 16 C3 CG 3 14 7 6 1.529 110.3 54.4 0.2530 17 H3 H1 E 16 14 7 1.101 109.2 67.3 0.0000 18 O3 OS E 16 14 7 1.421 106.9 -173.5 -0.4620 19 C2 CG B 16 14 7 1.524 111.6 -53.4 0.3390 20 H2 H1 E 19 16 14 1.105 110.2 -65.2 0.0000 21 O2 OH S 19 16 14 1.415 110.8 172.2 -0.7240 22 H2O HO E 21 19 16 0.957 110.0 -44.9 0.4310 23 O4 OS M 14 7 6 1.430 110.0 -66.6 -0.4310 LOOP C2 C1 DONE 2,4-[ALPHA-L-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 24lA.dat YlA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4650 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.5270 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.2160 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.3080 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 O6 OH S 9 7 6 1.413 112.7 -56.7 -0.6840 13 H6O HO E 12 9 7 0.955 108.1 -96.0 0.4180 14 C4 CG M 7 6 4 1.519 110.8 -59.0 0.2040 15 H4 H1 E 14 7 6 1.100 107.7 173.8 0.0000 16 C3 CG 3 14 7 6 1.529 110.3 54.4 0.2530 17 H3 H1 E 16 14 7 1.101 109.2 67.3 0.0000 18 O3 OH S 16 14 7 1.421 106.9 -173.5 -0.7010 19 H3O HO E 18 16 14 0.976 108.5 -168.6 0.4330 20 C2 CG B 16 14 7 1.524 111.6 -53.4 0.3390 21 H2 H1 E 20 16 14 1.105 110.2 -65.2 0.0000 22 O2 OS E 20 16 14 1.415 110.8 172.2 -0.4870 23 O4 OS M 14 7 6 1.430 110.0 -66.6 -0.4310 LOOP C2 C1 DONE 2,3-[ALPHA-L-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 23lA.dat ZlA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4650 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.5270 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.2160 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.3080 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 O6 OH S 9 7 6 1.413 112.7 -56.7 -0.6840 13 H6O HO E 12 9 7 0.955 108.1 -96.0 0.4180 14 C4 CG M 7 6 4 1.519 110.8 -59.0 0.2040 15 H4 H1 E 14 7 6 1.100 107.7 173.8 0.0000 16 O4 OH S 14 7 6 1.430 110.0 -66.6 -0.6730 17 H4O HO E 16 14 7 0.958 109.2 6.1 0.4360 18 C3 CG M 14 7 6 1.529 110.3 54.4 0.2530 19 H3 H1 E 18 14 7 1.101 109.2 67.3 0.0000 20 C2 CG B 18 14 7 1.524 111.6 -53.4 0.3390 21 H2 H1 E 20 18 14 1.105 110.2 -65.2 0.0000 22 O2 OS E 20 18 14 1.415 110.8 172.2 -0.4870 23 O3 OS M 18 14 7 1.421 106.9 -173.5 -0.4620 LOOP C2 C1 DONE 3,4,6-[ALPHA-L-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 346lA.dat QlA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4650 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.5270 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.2160 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.3080 10 O6 OS E 9 7 6 1.413 112.7 -56.7 -0.4600 11 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 12 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 13 C4 CG 3 7 6 4 1.519 110.8 -59.0 0.2040 14 H4 H1 E 13 7 6 1.100 107.7 173.8 0.0000 15 O4 OS E 13 7 6 1.430 110.0 -66.6 -0.4310 16 C3 CG 3 13 7 6 1.529 110.3 54.4 0.2530 17 H3 H1 E 16 13 7 1.101 109.2 67.3 0.0000 18 C2 CG B 16 13 7 1.524 111.6 -53.4 0.3390 19 H2 H1 E 18 16 13 1.105 110.2 -65.2 0.0000 20 O2 OH S 18 16 13 1.415 110.8 172.2 -0.7240 21 H2O HO E 20 18 16 0.957 110.0 -44.9 0.4310 22 O3 OS M 16 13 7 1.421 106.9 -173.5 -0.4620 LOOP C2 C1 DONE 2,4,6-[ALPHA-L-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 246lA.dat RlA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4650 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.5270 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.2160 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.3080 10 O6 OS E 9 7 6 1.413 112.7 -56.7 -0.4600 11 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 12 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 13 C4 CG 3 7 6 4 1.519 110.8 -59.0 0.2040 14 H4 H1 E 13 7 6 1.100 107.7 173.8 0.0000 15 O4 OS E 13 7 6 1.430 110.0 -66.6 -0.4310 16 C3 CG 3 13 7 6 1.529 110.3 54.4 0.2530 17 H3 H1 E 16 13 7 1.101 109.2 67.3 0.0000 18 O3 OH S 16 13 7 1.421 106.9 -173.5 -0.7010 19 H3O HO E 18 16 13 0.976 108.5 -168.6 0.4330 20 C2 CG B 16 13 7 1.524 111.6 -53.4 0.3390 21 H2 H1 E 20 16 13 1.105 110.2 -65.2 0.0000 22 O2 OS M 20 16 13 1.415 110.8 172.2 -0.4870 LOOP C2 C1 DONE 2,3,6-[ALPHA-L-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 236lA.dat SlA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4650 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.5270 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.2160 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.3080 10 O6 OS E 9 7 6 1.413 112.7 -56.7 -0.4600 11 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 12 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 13 C4 CG 3 7 6 4 1.519 110.8 -59.0 0.2040 14 H4 H1 E 13 7 6 1.100 107.7 173.8 0.0000 15 O4 OH S 13 7 6 1.430 110.0 -66.6 -0.6730 16 H4O HO E 15 13 7 0.958 109.2 6.1 0.4360 17 C3 CG 3 13 7 6 1.529 110.3 54.4 0.2530 18 H3 H1 E 17 13 7 1.101 109.2 67.3 0.0000 19 O3 OS E 17 13 7 1.421 106.9 -173.5 -0.4620 20 C2 CG B 17 13 7 1.524 111.6 -53.4 0.3390 21 H2 H1 E 20 17 13 1.105 110.2 -65.2 0.0000 22 O2 OS M 20 17 13 1.415 110.8 172.2 -0.4870 LOOP C2 C1 DONE 2,3,4-[ALPHA-L-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 234lA.dat TlA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4650 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.5270 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.2160 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.3080 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 O6 OH S 9 7 6 1.413 112.7 -56.7 -0.6840 13 H6O HO E 12 9 7 0.955 108.1 -96.0 0.4180 14 C4 CG M 7 6 4 1.519 110.8 -59.0 0.2040 15 H4 H1 E 14 7 6 1.100 107.7 173.8 0.0000 16 C3 CG 3 14 7 6 1.529 110.3 54.4 0.2530 17 H3 H1 E 16 14 7 1.101 109.2 67.3 0.0000 18 O3 OS E 16 14 7 1.421 106.9 -173.5 -0.4620 19 C2 CG B 16 14 7 1.524 111.6 -53.4 0.3390 20 H2 H1 E 19 16 14 1.105 110.2 -65.2 0.0000 21 O2 OS E 19 16 14 1.415 110.8 172.2 -0.4870 22 O4 OS M 14 7 6 1.430 110.0 -66.6 -0.4310 LOOP C2 C1 DONE 2,3,4,6-[ALPHA-L-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2346lA.dat PlA INT 0 CORRECT OMIT DU BEG -0.5820 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 -60.0 0.4650 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 107.9 -66.3 -0.5270 7 C5 CG M 6 4 3 1.434 114.3 -59.5 0.2160 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.3080 10 O6 OS E 9 7 6 1.413 112.7 -56.7 -0.4600 11 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 12 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 13 C4 CG 3 7 6 4 1.519 110.8 -59.0 0.2040 14 H4 H1 E 13 7 6 1.100 107.7 173.8 0.0000 15 O4 OS E 13 7 6 1.430 110.0 -66.6 -0.4310 16 C3 CG 3 13 7 6 1.529 110.3 54.4 0.2530 17 H3 H1 E 16 13 7 1.101 109.2 67.3 0.0000 18 O3 OS E 16 13 7 1.421 106.9 -173.5 -0.4620 19 C2 CG B 16 13 7 1.524 111.6 -53.4 0.3390 20 H2 H1 E 19 16 13 1.105 110.2 -65.2 0.0000 21 O2 OS M 19 16 13 1.415 110.8 172.2 -0.4870 LOOP C2 C1 DONE [BETA-L-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 0lB.dat 0lB INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3740 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.3570 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 O2 OH S 6 4 3 1.415 110.0 66.0 -0.7260 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4320 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2590 11 H3 H1 E 10 6 4 1.101 109.1 -65.8 0.0000 12 O3 OH S 10 6 4 1.421 109.9 173.3 -0.6940 13 H3O HO E 12 10 6 0.976 108.5 -172.4 0.4330 14 C4 CG M 10 6 4 1.528 110.8 53.3 0.2030 15 H4 H1 E 14 10 6 1.100 108.7 -173.1 0.0000 16 O4 OH S 14 10 6 1.430 110.6 66.4 -0.6640 17 H4O HO E 16 14 10 0.958 109.2 60.0 0.4370 18 C5 CG M 14 10 6 1.435 110.0 -52.7 0.1400 19 H5 H1 E 18 14 10 1.105 109.6 -66.3 0.0000 20 O5 OS E 18 14 10 1.412 112.0 54.9 -0.4020 21 C6 CG 3 18 14 10 1.517 111.3 174.2 0.3190 22 H61 H1 E 21 18 14 1.092 108.9 -63.1 0.0000 23 H62 H1 E 21 18 14 1.093 108.3 55.9 0.0000 24 O6 OH S 21 18 14 1.413 112.7 172.7 -0.6930 25 H6O HO E 24 21 18 0.955 108.1 58.1 0.4190 LOOP O5 C1 DONE [BETA-L-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1lB.dat 1lB INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.421 113.3 60.0 0.3740 6 H1 H2 E 5 4 3 1.102 110.0 -60.7 0.0000 7 C2 CG 3 5 4 3 1.529 109.7 180.0 0.3570 8 H2 H1 E 7 5 4 1.105 108.8 -59.2 0.0000 9 O2 OH S 7 5 4 1.415 110.0 66.0 -0.7260 10 H2O HO E 9 7 5 0.957 110.0 -89.3 0.4320 11 C3 CG 3 7 5 4 1.519 110.1 -173.1 0.2590 12 H3 H1 E 11 7 5 1.101 109.1 -65.8 0.0000 13 O3 OH S 11 7 5 1.421 109.9 173.3 -0.6940 14 H3O HO E 13 11 7 0.976 108.5 -172.4 0.4330 15 C4 CG 3 11 7 5 1.528 110.8 53.3 0.2030 16 H4 H1 E 15 11 7 1.100 108.7 -173.1 0.0000 17 O4 OH S 15 11 7 1.430 110.6 66.4 -0.6640 18 H4O HO E 17 15 11 0.958 109.2 60.0 0.4370 19 C5 CG 3 15 11 7 1.435 110.0 -52.7 0.1400 20 H5 H1 E 19 15 11 1.105 109.6 -66.3 0.0000 21 O5 OS E 19 15 11 1.412 112.0 54.9 -0.4020 22 C6 CG 3 19 15 11 1.517 111.3 174.2 0.3190 23 H61 H1 E 22 19 15 1.092 108.9 -63.1 0.0000 24 H62 H1 E 22 19 15 1.093 108.3 55.9 0.0000 25 O6 OH S 22 19 15 1.413 112.7 172.7 -0.6930 26 H6O HO E 25 22 19 0.955 108.1 58.1 0.4190 LOOP O5 C1 DONE 2-[BETA-L-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2lB.dat 2lB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3740 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.3570 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2590 9 H3 H1 E 8 6 4 1.101 109.1 -65.8 0.0000 10 O3 OH S 8 6 4 1.421 109.9 173.3 -0.6940 11 H3O HO E 10 8 6 0.976 108.5 -172.4 0.4330 12 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2030 13 H4 H1 E 12 8 6 1.100 108.7 -173.1 0.0000 14 O4 OH S 12 8 6 1.430 110.6 66.4 -0.6640 15 H4O HO E 14 12 8 0.958 109.2 60.0 0.4370 16 C5 CG 3 12 8 6 1.435 110.0 -52.7 0.1400 17 H5 H1 E 16 12 8 1.105 109.6 -66.3 0.0000 18 O5 OS E 16 12 8 1.412 112.0 54.9 -0.4020 19 C6 CG 3 16 12 8 1.517 111.3 174.2 0.3190 20 H61 H1 E 19 16 12 1.092 108.9 -63.1 0.0000 21 H62 H1 E 19 16 12 1.093 108.3 55.9 0.0000 22 O6 OH S 19 16 12 1.413 112.7 172.7 -0.6930 23 H6O HO E 22 19 16 0.955 108.1 58.1 0.4190 24 O2 OS M 6 4 3 1.415 110.0 66.0 -0.4880 LOOP O5 C1 DONE 3-[BETA-L-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 3lB.dat 3lB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3740 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.3570 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 O2 OH S 6 4 3 1.415 110.0 66.0 -0.7260 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4320 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2590 11 H3 H1 E 10 6 4 1.101 109.1 -65.8 0.0000 12 C4 CG 3 10 6 4 1.528 110.8 53.3 0.2030 13 H4 H1 E 12 10 6 1.100 108.7 -173.1 0.0000 14 O4 OH S 12 10 6 1.430 110.6 66.4 -0.6640 15 H4O HO E 14 12 10 0.958 109.2 60.0 0.4370 16 C5 CG 3 12 10 6 1.435 110.0 -52.7 0.1400 17 H5 H1 E 16 12 10 1.105 109.6 -66.3 0.0000 18 O5 OS E 16 12 10 1.412 112.0 54.9 -0.4020 19 C6 CG 3 16 12 10 1.517 111.3 174.2 0.3190 20 H61 H1 E 19 16 12 1.092 108.9 -63.1 0.0000 21 H62 H1 E 19 16 12 1.093 108.3 55.9 0.0000 22 O6 OH S 19 16 12 1.413 112.7 172.7 -0.6930 23 H6O HO E 22 19 16 0.955 108.1 58.1 0.4190 24 O3 OS M 10 6 4 1.421 109.9 173.3 -0.4550 LOOP O5 C1 DONE 4-[BETA-L-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 4lB.dat 4lB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3740 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.3570 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 O2 OH S 6 4 3 1.415 110.0 66.0 -0.7260 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4320 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2590 11 H3 H1 E 10 6 4 1.101 109.1 -65.8 0.0000 12 O3 OH S 10 6 4 1.421 109.9 173.3 -0.6940 13 H3O HO E 12 10 6 0.976 108.5 -172.4 0.4330 14 C4 CG M 10 6 4 1.528 110.8 53.3 0.2030 15 H4 H1 E 14 10 6 1.100 108.7 -173.1 0.0000 16 C5 CG 3 14 10 6 1.435 110.0 -52.7 0.1400 17 H5 H1 E 16 14 10 1.105 109.6 -66.3 0.0000 18 O5 OS E 16 14 10 1.412 112.0 54.9 -0.4020 19 C6 CG 3 16 14 10 1.517 111.3 174.2 0.3190 20 H61 H1 E 19 16 14 1.092 108.9 -63.1 0.0000 21 H62 H1 E 19 16 14 1.093 108.3 55.9 0.0000 22 O6 OH S 19 16 14 1.413 112.7 172.7 -0.6930 23 H6O HO E 22 19 16 0.955 108.1 58.1 0.4190 24 O4 OS M 14 10 6 1.430 110.6 66.4 -0.4210 LOOP O5 C1 DONE 6-[BETA-L-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 6lB.dat 6lB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3740 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.3570 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 O2 OH S 6 4 3 1.415 110.0 66.0 -0.7260 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4320 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2590 11 H3 H1 E 10 6 4 1.101 109.1 -65.8 0.0000 12 O3 OH S 10 6 4 1.421 109.9 173.3 -0.6940 13 H3O HO E 12 10 6 0.976 108.5 -172.4 0.4330 14 C4 CG M 10 6 4 1.528 110.8 53.3 0.2030 15 H4 H1 E 14 10 6 1.100 108.7 -173.1 0.0000 16 O4 OH S 14 10 6 1.430 110.6 66.4 -0.6640 17 H4O HO E 16 14 10 0.958 109.2 60.0 0.4370 18 C5 CG M 14 10 6 1.435 110.0 -52.7 0.1400 19 H5 H1 E 18 14 10 1.105 109.6 -66.3 0.0000 20 O5 OS E 18 14 10 1.412 112.0 54.9 -0.4020 21 C6 CG 3 18 14 10 1.517 111.3 174.2 0.3190 22 H61 H1 E 21 18 14 1.092 108.9 -63.1 0.0000 23 H62 H1 E 21 18 14 1.093 108.3 55.9 0.0000 24 O6 OS M 21 18 14 1.413 112.7 172.7 -0.4680 LOOP O5 C1 DONE 2,3-[BETA-L-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 23lB.dat ZlB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3740 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.3570 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2590 9 H3 H1 E 8 6 4 1.101 109.1 -65.8 0.0000 10 O3 OS E 8 6 4 1.421 109.9 173.3 -0.4550 11 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2030 12 H4 H1 E 11 8 6 1.100 108.7 -173.1 0.0000 13 O4 OH S 11 8 6 1.430 110.6 66.4 -0.6640 14 H4O HO E 13 11 8 0.958 109.2 60.0 0.4370 15 C5 CG 3 11 8 6 1.435 110.0 -52.7 0.1400 16 H5 H1 E 15 11 8 1.105 109.6 -66.3 0.0000 17 O5 OS E 15 11 8 1.412 112.0 54.9 -0.4020 18 C6 CG 3 15 11 8 1.517 111.3 174.2 0.3190 19 H61 H1 E 18 15 11 1.092 108.9 -63.1 0.0000 20 H62 H1 E 18 15 11 1.093 108.3 55.9 0.0000 21 O6 OH S 18 15 11 1.413 112.7 172.7 -0.6930 22 H6O HO E 21 18 15 0.955 108.1 58.1 0.4190 23 O2 OS M 6 4 3 1.415 110.0 66.0 -0.4880 LOOP O5 C1 DONE 2,4-[BETA-L-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 24lB.dat YlB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3740 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.3570 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2590 9 H3 H1 E 8 6 4 1.101 109.1 -65.8 0.0000 10 O3 OH S 8 6 4 1.421 109.9 173.3 -0.6940 11 H3O HO E 10 8 6 0.976 108.5 -172.4 0.4330 12 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2030 13 H4 H1 E 12 8 6 1.100 108.7 -173.1 0.0000 14 O4 OS E 12 8 6 1.430 110.6 66.4 -0.4210 15 C5 CG 3 12 8 6 1.435 110.0 -52.7 0.1400 16 H5 H1 E 15 12 8 1.105 109.6 -66.3 0.0000 17 O5 OS E 15 12 8 1.412 112.0 54.9 -0.4020 18 C6 CG 3 15 12 8 1.517 111.3 174.2 0.3190 19 H61 H1 E 18 15 12 1.092 108.9 -63.1 0.0000 20 H62 H1 E 18 15 12 1.093 108.3 55.9 0.0000 21 O6 OH S 18 15 12 1.413 112.7 172.7 -0.6930 22 H6O HO E 21 18 15 0.955 108.1 58.1 0.4190 23 O2 OS M 6 4 3 1.415 110.0 66.0 -0.4880 LOOP O5 C1 DONE 2,6-[BETA-L-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 26lB.dat XlB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3740 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.3570 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2590 9 H3 H1 E 8 6 4 1.101 109.1 -65.8 0.0000 10 O3 OH S 8 6 4 1.421 109.9 173.3 -0.6940 11 H3O HO E 10 8 6 0.976 108.5 -172.4 0.4330 12 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2030 13 H4 H1 E 12 8 6 1.100 108.7 -173.1 0.0000 14 O4 OH S 12 8 6 1.430 110.6 66.4 -0.6640 15 H4O HO E 14 12 8 0.958 109.2 60.0 0.4370 16 C5 CG 3 12 8 6 1.435 110.0 -52.7 0.1400 17 H5 H1 E 16 12 8 1.105 109.6 -66.3 0.0000 18 O5 OS E 16 12 8 1.412 112.0 54.9 -0.4020 19 C6 CG 3 16 12 8 1.517 111.3 174.2 0.3190 20 H61 H1 E 19 16 12 1.092 108.9 -63.1 0.0000 21 H62 H1 E 19 16 12 1.093 108.3 55.9 0.0000 22 O6 OS E 19 16 12 1.413 112.7 172.7 -0.4680 23 O2 OS M 6 4 3 1.415 110.0 66.0 -0.4880 LOOP O5 C1 DONE 3,4-[BETA-L-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 34lB.dat WlB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3740 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.3570 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 O2 OH S 6 4 3 1.415 110.0 66.0 -0.7260 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4320 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2590 11 H3 H1 E 10 6 4 1.101 109.1 -65.8 0.0000 12 C4 CG 3 10 6 4 1.528 110.8 53.3 0.2030 13 H4 H1 E 12 10 6 1.100 108.7 -173.1 0.0000 14 O4 OS E 12 10 6 1.430 110.6 66.4 -0.4210 15 C5 CG 3 12 10 6 1.435 110.0 -52.7 0.1400 16 H5 H1 E 15 12 10 1.105 109.6 -66.3 0.0000 17 O5 OS E 15 12 10 1.412 112.0 54.9 -0.4020 18 C6 CG 3 15 12 10 1.517 111.3 174.2 0.3190 19 H61 H1 E 18 15 12 1.092 108.9 -63.1 0.0000 20 H62 H1 E 18 15 12 1.093 108.3 55.9 0.0000 21 O6 OH S 18 15 12 1.413 112.7 172.7 -0.6930 22 H6O HO E 21 18 15 0.955 108.1 58.1 0.4190 23 O3 OS M 10 6 4 1.421 109.9 173.3 -0.4550 LOOP O5 C1 DONE 3,6-[BETA-L-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 36lB.dat VlB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3740 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.3570 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 O2 OH S 6 4 3 1.415 110.0 66.0 -0.7260 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4320 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2590 11 H3 H1 E 10 6 4 1.101 109.1 -65.8 0.0000 12 C4 CG 3 10 6 4 1.528 110.8 53.3 0.2030 13 H4 H1 E 12 10 6 1.100 108.7 -173.1 0.0000 14 O4 OH S 12 10 6 1.430 110.6 66.4 -0.6640 15 H4O HO E 14 12 10 0.958 109.2 60.0 0.4370 16 C5 CG 3 12 10 6 1.435 110.0 -52.7 0.1400 17 H5 H1 E 16 12 10 1.105 109.6 -66.3 0.0000 18 O5 OS E 16 12 10 1.412 112.0 54.9 -0.4020 19 C6 CG 3 16 12 10 1.517 111.3 174.2 0.3190 20 H61 H1 E 19 16 12 1.092 108.9 -63.1 0.0000 21 H62 H1 E 19 16 12 1.093 108.3 55.9 0.0000 22 O6 OS E 19 16 12 1.413 112.7 172.7 -0.4680 23 O3 OS M 10 6 4 1.421 109.9 173.3 -0.4550 LOOP O5 C1 DONE 4,6-[BETA-L-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 46lB.dat UlB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3740 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.3570 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 O2 OH S 6 4 3 1.415 110.0 66.0 -0.7260 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4320 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2590 11 H3 H1 E 10 6 4 1.101 109.1 -65.8 0.0000 12 O3 OH S 10 6 4 1.421 109.9 173.3 -0.6940 13 H3O HO E 12 10 6 0.976 108.5 -172.4 0.4330 14 C4 CG M 10 6 4 1.528 110.8 53.3 0.2030 15 H4 H1 E 14 10 6 1.100 108.7 -173.1 0.0000 16 C5 CG 3 14 10 6 1.435 110.0 -52.7 0.1400 17 H5 H1 E 16 14 10 1.105 109.6 -66.3 0.0000 18 O5 OS E 16 14 10 1.412 112.0 54.9 -0.4020 19 C6 CG 3 16 14 10 1.517 111.3 174.2 0.3190 20 H61 H1 E 19 16 14 1.092 108.9 -63.1 0.0000 21 H62 H1 E 19 16 14 1.093 108.3 55.9 0.0000 22 O6 OS E 19 16 14 1.413 112.7 172.7 -0.4680 23 O4 OS M 14 10 6 1.430 110.6 66.4 -0.4210 LOOP O5 C1 DONE 2,3,4-[BETA-L-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 234lB.dat TlB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3740 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.3570 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2590 9 H3 H1 E 8 6 4 1.101 109.1 -65.8 0.0000 10 O3 OS E 8 6 4 1.421 109.9 173.3 -0.4550 11 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2030 12 H4 H1 E 11 8 6 1.100 108.7 -173.1 0.0000 13 O4 OS E 11 8 6 1.430 110.6 66.4 -0.4210 14 C5 CG 3 11 8 6 1.435 110.0 -52.7 0.1400 15 H5 H1 E 14 11 8 1.105 109.6 -66.3 0.0000 16 O5 OS E 14 11 8 1.412 112.0 54.9 -0.4020 17 C6 CG 3 14 11 8 1.517 111.3 174.2 0.3190 18 H61 H1 E 17 14 11 1.092 108.9 -63.1 0.0000 19 H62 H1 E 17 14 11 1.093 108.3 55.9 0.0000 20 O6 OH S 17 14 11 1.413 112.7 172.7 -0.6930 21 H6O HO E 20 17 14 0.955 108.1 58.1 0.4190 22 O2 OS M 6 4 3 1.415 110.0 66.0 -0.4880 LOOP O5 C1 DONE 2,3,6-[BETA-L-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 236lB.dat SlB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3740 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.3570 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2590 9 H3 H1 E 8 6 4 1.101 109.1 -65.8 0.0000 10 O3 OS E 8 6 4 1.421 109.9 173.3 -0.4550 11 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2030 12 H4 H1 E 11 8 6 1.100 108.7 -173.1 0.0000 13 O4 OH S 11 8 6 1.430 110.6 66.4 -0.6640 14 H4O HO E 13 11 8 0.958 109.2 60.0 0.4370 15 C5 CG 3 11 8 6 1.435 110.0 -52.7 0.1400 16 H5 H1 E 15 11 8 1.105 109.6 -66.3 0.0000 17 O5 OS E 15 11 8 1.412 112.0 54.9 -0.4020 18 C6 CG 3 15 11 8 1.517 111.3 174.2 0.3190 19 H61 H1 E 18 15 11 1.092 108.9 -63.1 0.0000 20 H62 H1 E 18 15 11 1.093 108.3 55.9 0.0000 21 O6 OS E 18 15 11 1.413 112.7 172.7 -0.4680 22 O2 OS M 6 4 3 1.415 110.0 66.0 -0.4880 LOOP O5 C1 DONE 2,4,6-[BETA-L-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 246lB.dat RlB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3740 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.3570 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2590 9 H3 H1 E 8 6 4 1.101 109.1 -65.8 0.0000 10 O3 OH S 8 6 4 1.421 109.9 173.3 -0.6940 11 H3O HO E 10 8 6 0.976 108.5 -172.4 0.4330 12 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2030 13 H4 H1 E 12 8 6 1.100 108.7 -173.1 0.0000 14 O4 OS E 12 8 6 1.430 110.6 66.4 -0.4210 15 C5 CG 3 12 8 6 1.435 110.0 -52.7 0.1400 16 H5 H1 E 15 12 8 1.105 109.6 -66.3 0.0000 17 O5 OS E 15 12 8 1.412 112.0 54.9 -0.4020 18 C6 CG 3 15 12 8 1.517 111.3 174.2 0.3190 19 H61 H1 E 18 15 12 1.092 108.9 -63.1 0.0000 20 H62 H1 E 18 15 12 1.093 108.3 55.9 0.0000 21 O6 OS E 18 15 12 1.413 112.7 172.7 -0.4680 22 O2 OS M 6 4 3 1.415 110.0 66.0 -0.4880 LOOP O5 C1 DONE 3,4,6-[BETA-L-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 346lB.dat QlB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3740 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.3570 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 O2 OH S 6 4 3 1.415 110.0 66.0 -0.7260 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4320 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2590 11 H3 H1 E 10 6 4 1.101 109.1 -65.8 0.0000 12 C4 CG 3 10 6 4 1.528 110.8 53.3 0.2030 13 H4 H1 E 12 10 6 1.100 108.7 -173.1 0.0000 14 O4 OS E 12 10 6 1.430 110.6 66.4 -0.4210 15 C5 CG 3 12 10 6 1.435 110.0 -52.7 0.1400 16 H5 H1 E 15 12 10 1.105 109.6 -66.3 0.0000 17 O5 OS E 15 12 10 1.412 112.0 54.9 -0.4020 18 C6 CG 3 15 12 10 1.517 111.3 174.2 0.3190 19 H61 H1 E 18 15 12 1.092 108.9 -63.1 0.0000 20 H62 H1 E 18 15 12 1.093 108.3 55.9 0.0000 21 O6 OS E 18 15 12 1.413 112.7 172.7 -0.4680 22 O3 OS M 10 6 4 1.421 109.9 173.3 -0.4550 LOOP O5 C1 DONE 2,3,4,6-[BETA-L-GALACTO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2346lB.dat PlB INT 0 CORRECT OMIT DU BEG -0.5820 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3740 5 H1 H2 E 4 3 2 1.102 110.0 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 109.7 180.0 0.3570 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2590 9 H3 H1 E 8 6 4 1.101 109.1 -65.8 0.0000 10 O3 OS E 8 6 4 1.421 109.9 173.3 -0.4550 11 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2030 12 H4 H1 E 11 8 6 1.100 108.7 -173.1 0.0000 13 O4 OS E 11 8 6 1.430 110.6 66.4 -0.4210 14 C5 CG 3 11 8 6 1.435 110.0 -52.7 0.1400 15 H5 H1 E 14 11 8 1.105 109.6 -66.3 0.0000 16 O5 OS E 14 11 8 1.412 112.0 54.9 -0.4020 17 C6 CG 3 14 11 8 1.517 111.3 174.2 0.3190 18 H61 H1 E 17 14 11 1.092 108.9 -63.1 0.0000 19 H62 H1 E 17 14 11 1.093 108.3 55.9 0.0000 20 O6 OS E 17 14 11 1.413 112.7 172.7 -0.4680 21 O2 OS M 6 4 3 1.415 110.0 66.0 -0.4880 LOOP O5 C1 DONE 1-[A-D-GALNAC-] terminal residue, hf/6-31g* RESP010 1va.dat 1VA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.420 113.3 60.0 0.3890 6 H1 H2 E 5 4 3 1.102 111.6 -56.2 0.0000 7 C2 CG 3 5 4 3 1.524 107.4 -177.7 0.3990 8 H2 H1 E 7 5 4 1.105 108.8 171.5 0.0000 9 N2 N B 7 5 4 1.454 110.0 52.1 -0.5950 10 H2N H E 9 7 5 0.990 115.8 -94.7 0.2380 11 C2N C B 9 7 5 1.315 123.9 81.6 0.6250 12 O2N O E 11 9 7 1.239 123.9 1.58 -0.6050 13 CME CG 3 11 9 7 1.503 116.0 179.7 0.0320 14 H1M HC E 13 11 9 1.090 110.0 -69.4 0.0000 15 H2M HC E 13 11 9 1.090 110.0 176.5 0.0000 16 H3M HC E 13 11 9 1.090 113.0 53.8 0.0000 17 C3 CG 3 7 5 4 1.529 110.3 -67.6 0.1760 18 H3 H1 E 17 7 5 1.101 109.0 65.8 0.0000 19 O3 OH S 17 7 5 1.421 109.9 -173.3 -0.6780 20 H3O HO E 19 17 7 0.976 108.5 -141.4 0.4250 21 C4 CG 3 17 7 5 1.519 110.6 -53.3 0.3260 22 H4 H1 E 21 17 7 1.100 109.6 173.6 0.0000 23 O4 OH S 21 17 7 1.430 109.6 -63.8 -0.7010 24 H4O HO E 23 21 17 0.958 109.2 -115.6 0.4420 25 C5 CG 3 21 17 7 1.528 110.1 52.8 0.1120 26 H5 H1 E 25 21 17 1.105 108.8 65.6 0.0000 27 O5 OS E 25 21 17 1.435 110.8 -54.4 -0.4660 28 C6 CG 3 25 21 17 1.517 113.3 -174.2 0.3620 29 H61 H1 E 28 25 21 1.092 108.3 -55.8 0.0000 30 H62 H1 E 28 25 21 1.093 108.8 183.2 0.0000 31 O6 OH 3 28 25 21 1.413 112.7 72.6 -0.7110 32 H6O HO E 31 28 25 0.955 108.1 -87.2 0.4240 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 0-[A-D-GALNAC-] terminal residue, hf/6-31g* RESP010 0va.dat 0VA INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3890 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.3990 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 N2 N B 6 4 3 1.454 110.0 52.1 -0.5950 9 H2N H E 8 6 4 0.990 115.8 -94.7 0.2380 10 C2N C B 8 6 4 1.315 123.9 81.6 0.6250 11 O2N O E 10 8 6 1.239 123.9 1.58 -0.6050 12 CME CG 3 10 8 6 1.503 116.0 179.7 0.0320 13 H1M HC E 12 10 8 1.090 110.0 -69.4 0.0000 14 H2M HC E 12 10 8 1.090 110.0 176.5 0.0000 15 H3M HC E 12 10 8 1.090 113.0 53.8 0.0000 16 C3 CG M 6 4 3 1.529 110.3 -67.6 0.1760 17 H3 H1 E 16 6 4 1.101 109.0 65.8 0.0000 18 O3 OH S 16 6 4 1.421 109.9 -173.3 -0.6780 19 H3O HO E 18 16 6 0.976 108.5 -141.4 0.4250 20 C4 CG M 16 6 4 1.519 110.6 -53.3 0.3260 21 H4 H1 E 20 16 6 1.100 109.6 173.6 0.0000 22 O4 OH S 20 16 6 1.430 109.6 -63.8 -0.7010 23 H4O HO E 22 20 16 0.958 109.2 -115.6 0.4420 24 C5 CG M 20 16 6 1.528 110.1 52.8 0.1120 25 H5 H1 E 24 20 16 1.105 108.8 65.6 0.0000 26 O5 OS E 24 20 16 1.435 110.8 -54.4 -0.4660 27 C6 CG M 24 20 16 1.517 113.3 -174.2 0.3620 28 H61 H1 E 27 24 20 1.092 108.3 -55.8 0.0000 29 H62 H1 E 27 24 20 1.093 108.8 183.2 0.0000 30 O6 OH M 27 24 20 1.413 112.7 72.6 -0.7110 31 H6O HO E 30 27 24 0.955 108.1 -87.2 0.4240 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3-[A-D-GALNAC-] terminal residue, hf/6-31g* RESP010 3va.dat 3VA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3890 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.3990 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 N2 N B 6 4 3 1.454 110.0 52.1 -0.5950 9 H2N H E 8 6 4 0.990 115.8 -94.7 0.2380 10 C2N C B 8 6 4 1.315 123.9 81.6 0.6250 11 O2N O E 10 8 6 1.239 123.9 1.58 -0.6050 12 CME CG 3 10 8 6 1.503 116.0 179.7 0.0320 13 H1M HC E 12 10 8 1.090 110.0 -69.4 0.0000 14 H2M HC E 12 10 8 1.090 110.0 176.5 0.0000 15 H3M HC E 12 10 8 1.090 113.0 53.8 0.0000 16 C3 CG M 6 4 3 1.529 110.3 -67.6 0.1760 17 H3 H1 E 16 6 4 1.101 109.0 65.8 0.0000 18 C4 CG 3 16 6 4 1.519 110.6 -53.3 0.3260 19 H4 H1 E 18 16 6 1.100 109.6 173.6 0.0000 20 O4 OH S 18 16 6 1.430 109.6 -63.8 -0.7010 21 H4O HO E 20 18 16 0.958 109.2 -115.6 0.4420 22 C5 CG 3 18 16 6 1.528 110.1 52.8 0.1120 23 H5 H1 E 22 18 16 1.105 108.8 65.6 0.0000 24 O5 OS E 22 18 16 1.435 110.8 -54.4 -0.4660 25 C6 CG 3 22 18 16 1.517 113.3 -174.2 0.3620 26 H61 H1 E 25 22 18 1.092 108.3 -55.8 0.0000 27 H62 H1 E 25 22 18 1.093 108.8 183.2 0.0000 28 O6 OH S 25 22 18 1.413 112.7 72.6 -0.7110 29 H6O HO E 28 25 22 0.955 108.1 -87.2 0.4240 30 O3 OS M 16 6 4 1.421 109.9 -173.3 -0.4470 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 4-[A-D-GALNAC-] terminal residue, hf/6-31g* RESP010 4va.dat 4VA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3890 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.3990 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 N2 N B 6 4 3 1.454 110.0 52.1 -0.5950 9 H2N H E 8 6 4 0.990 115.8 -94.7 0.2380 10 C2N C B 8 6 4 1.315 123.9 81.6 0.6250 11 O2N O E 10 8 6 1.239 123.9 1.58 -0.6050 12 CME CG 3 10 8 6 1.503 116.0 179.7 0.0320 13 H1M HC E 12 10 8 1.090 110.0 -69.4 0.0000 14 H2M HC E 12 10 8 1.090 110.0 176.5 0.0000 15 H3M HC E 12 10 8 1.090 113.0 53.8 0.0000 16 C3 CG M 6 4 3 1.529 110.3 -67.6 0.1760 17 H3 H1 E 16 6 4 1.101 109.0 65.8 0.0000 18 O3 OH S 16 6 4 1.421 109.9 -173.3 -0.6780 19 H3O HO E 18 16 6 0.976 108.5 -141.4 0.4250 20 C4 CG M 16 6 4 1.519 110.6 -53.3 0.3260 21 H4 H1 E 20 16 6 1.100 109.6 173.6 0.0000 22 C5 CG 3 20 16 6 1.528 110.1 52.8 0.1120 23 H5 H1 E 22 20 16 1.105 108.8 65.6 0.0000 24 O5 OS E 22 20 16 1.435 110.8 -54.4 -0.4660 25 C6 CG 3 22 20 16 1.517 113.3 -174.2 0.3620 26 H61 H1 E 25 22 20 1.092 108.3 -55.8 0.0000 27 H62 H1 E 25 22 20 1.093 108.8 183.2 0.0000 28 O6 OH S 25 22 20 1.413 112.7 72.6 -0.7110 29 H6O HO E 28 25 22 0.955 108.1 -87.2 0.4240 30 O4 OS M 20 16 6 1.430 109.6 -63.8 -0.4530 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 6-[A-D-GALNAC-] terminal residue, hf/6-31g* RESP010 6va.dat 6VA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3890 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.3990 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 N2 N B 6 4 3 1.454 110.0 52.1 -0.5950 9 H2N H E 8 6 4 0.990 115.8 -94.7 0.2380 10 C2N C B 8 6 4 1.315 123.9 81.6 0.6250 11 O2N O E 10 8 6 1.239 123.9 1.58 -0.6050 12 CME CG 3 10 8 6 1.503 116.0 179.7 0.0320 13 H1M HC E 12 10 8 1.090 110.0 -69.4 0.0000 14 H2M HC E 12 10 8 1.090 110.0 176.5 0.0000 15 H3M HC E 12 10 8 1.090 113.0 53.8 0.0000 16 C3 CG M 6 4 3 1.529 110.3 -67.6 0.1760 17 H3 H1 E 16 6 4 1.101 109.0 65.8 0.0000 18 O3 OH S 16 6 4 1.421 109.9 -173.3 -0.6780 19 H3O HO E 18 16 6 0.976 108.5 -141.4 0.4250 20 C4 CG M 16 6 4 1.519 110.6 -53.3 0.3260 21 H4 H1 E 20 16 6 1.100 109.6 173.6 0.0000 22 O4 OH S 20 16 6 1.430 109.6 -63.8 -0.7010 23 H4O HO E 22 20 16 0.958 109.2 -115.6 0.4420 24 C5 CG M 20 16 6 1.528 110.1 52.8 0.1120 25 H5 H1 E 24 20 16 1.105 108.8 65.6 0.0000 26 O5 OS E 24 20 16 1.435 110.8 -54.4 -0.4660 27 C6 CG M 24 20 16 1.517 113.3 -174.2 0.3620 28 H61 H1 E 27 24 20 1.092 108.3 -55.8 0.0000 29 H62 H1 E 27 24 20 1.093 108.8 183.2 0.0000 30 O6 OS M 27 24 20 1.413 112.7 72.6 -0.4810 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3,4-[A-D-GALNAC-] terminal residue, hf/6-31g* RESP010 34va.dat WVA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3890 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.3990 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 N2 N B 6 4 3 1.454 110.0 52.1 -0.5950 9 H2N H E 8 6 4 0.990 115.8 -94.7 0.2380 10 C2N C B 8 6 4 1.315 123.9 81.6 0.6250 11 O2N O E 10 8 6 1.239 123.9 1.58 -0.6050 12 CME CG 3 10 8 6 1.503 116.0 179.7 0.0320 13 H1M HC E 12 10 8 1.090 110.0 -69.4 0.0000 14 H2M HC E 12 10 8 1.090 110.0 176.5 0.0000 15 H3M HC E 12 10 8 1.090 113.0 53.8 0.0000 16 C3 CG M 6 4 3 1.529 110.3 -67.6 0.1760 17 H3 H1 E 16 6 4 1.101 109.0 65.8 0.0000 18 C4 CG 3 16 6 4 1.519 110.6 -53.3 0.3260 19 H4 H1 E 18 16 6 1.100 109.6 173.6 0.0000 20 O4 OS E 18 16 6 1.430 109.6 -63.8 -0.4530 21 C5 CG 3 18 16 6 1.528 110.1 52.8 0.1120 22 H5 H1 E 21 18 16 1.105 108.8 65.6 0.0000 23 O5 OS E 21 18 16 1.435 110.8 -54.4 -0.4660 24 C6 CG 3 21 18 16 1.517 113.3 -174.2 0.3620 25 H61 H1 E 24 21 18 1.092 108.3 -55.8 0.0000 26 H62 H1 E 24 21 18 1.093 108.8 183.2 0.0000 27 O6 OH S 24 21 18 1.413 112.7 72.6 -0.7110 28 H6O HO E 27 24 21 0.955 108.1 -87.2 0.4240 29 O3 OS M 16 6 4 1.421 109.9 -173.3 -0.4470 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3,6-[A-D-GALNAC-] terminal residue, hf/6-31g* RESP010 36va.dat VVA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3890 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.3990 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 N2 N B 6 4 3 1.454 110.0 52.1 -0.5950 9 H2N H E 8 6 4 0.990 115.8 -94.7 0.2380 10 C2N C B 8 6 4 1.315 123.9 81.6 0.6250 11 O2N O E 10 8 6 1.239 123.9 1.58 -0.6050 12 CME CG 3 10 8 6 1.503 116.0 179.7 0.0320 13 H1M HC E 12 10 8 1.090 110.0 -69.4 0.0000 14 H2M HC E 12 10 8 1.090 110.0 176.5 0.0000 15 H3M HC E 12 10 8 1.090 113.0 53.8 0.0000 16 C3 CG M 6 4 3 1.529 110.3 -67.6 0.1760 17 H3 H1 E 16 6 4 1.101 109.0 65.8 0.0000 18 C4 CG 3 16 6 4 1.519 110.6 -53.3 0.3260 19 H4 H1 E 18 16 6 1.100 109.6 173.6 0.0000 20 O4 OH S 18 16 6 1.430 109.6 -63.8 -0.7010 21 H4O HO E 20 18 16 0.958 109.2 -115.6 0.4420 22 C5 CG 3 18 16 6 1.528 110.1 52.8 0.1120 23 H5 H1 E 22 18 16 1.105 108.8 65.6 0.0000 24 O5 OS E 22 18 16 1.435 110.8 -54.4 -0.4660 25 C6 CG 3 22 18 16 1.517 113.3 -174.2 0.3620 26 H61 H1 E 25 22 18 1.092 108.3 -55.8 0.0000 27 H62 H1 E 25 22 18 1.093 108.8 183.2 0.0000 28 O6 OS E 25 22 18 1.413 112.7 72.6 -0.4810 29 O3 OS M 16 6 4 1.421 109.9 -173.3 -0.4470 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 4,6-[A-D-GALNAC-] terminal residue, hf/6-31g* RESP010 46va.dat UVA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3890 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.3990 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 N2 N B 6 4 3 1.454 110.0 52.1 -0.5950 9 H2N H E 8 6 4 0.990 115.8 -94.7 0.2380 10 C2N C B 8 6 4 1.315 123.9 81.6 0.6250 11 O2N O E 10 8 6 1.239 123.9 1.58 -0.6050 12 CME CG 3 10 8 6 1.503 116.0 179.7 0.0320 13 H1M HC E 12 10 8 1.090 110.0 -69.4 0.0000 14 H2M HC E 12 10 8 1.090 110.0 176.5 0.0000 15 H3M HC E 12 10 8 1.090 113.0 53.8 0.0000 16 C3 CG M 6 4 3 1.529 110.3 -67.6 0.1760 17 H3 H1 E 16 6 4 1.101 109.0 65.8 0.0000 18 O3 OH S 16 6 4 1.421 109.9 -173.3 -0.6780 19 H3O HO E 18 16 6 0.976 108.5 -141.4 0.4250 20 C4 CG M 16 6 4 1.519 110.6 -53.3 0.3260 21 H4 H1 E 20 16 6 1.100 109.6 173.6 0.0000 22 C5 CG 3 20 16 6 1.528 110.1 52.8 0.1120 23 H5 H1 E 22 20 16 1.105 108.8 65.6 0.0000 24 O5 OS E 22 20 16 1.435 110.8 -54.4 -0.4660 25 C6 CG 3 22 20 16 1.517 113.3 -174.2 0.3620 26 H61 H1 E 25 22 20 1.092 108.3 -55.8 0.0000 27 H62 H1 E 25 22 20 1.093 108.8 183.2 0.0000 28 O6 OS E 25 22 20 1.413 112.7 72.6 -0.4810 29 O4 OS M 20 16 6 1.430 109.6 -63.8 -0.4530 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3,4,6-[A-D-GALNAC-] terminal residue, hf/6-31g* RESP010 346va.dat QVA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3890 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -177.7 0.3990 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 N2 N B 6 4 3 1.454 110.0 52.1 -0.5950 9 H2N H E 8 6 4 0.990 115.8 -94.7 0.2380 10 C2N C B 8 6 4 1.315 123.9 81.6 0.6250 11 O2N O E 10 8 6 1.239 123.9 1.58 -0.6050 12 CME CG 3 10 8 6 1.503 116.0 179.7 0.0320 13 H1M HC E 12 10 8 1.090 110.0 -69.4 0.0000 14 H2M HC E 12 10 8 1.090 110.0 176.5 0.0000 15 H3M HC E 12 10 8 1.090 113.0 53.8 0.0000 16 C3 CG M 6 4 3 1.529 110.3 -67.6 0.1760 17 H3 H1 E 16 6 4 1.101 109.0 65.8 0.0000 18 C4 CG 3 16 6 4 1.519 110.6 -53.3 0.3260 19 H4 H1 E 18 16 6 1.100 109.6 173.6 0.0000 20 O4 OS E 18 16 6 1.430 109.6 -63.8 -0.4530 21 C5 CG 3 18 16 6 1.528 110.1 52.8 0.1120 22 H5 H1 E 21 18 16 1.105 108.8 65.6 0.0000 23 O5 OS E 21 18 16 1.435 110.8 -54.4 -0.4660 24 C6 CG 3 21 18 16 1.517 113.3 -174.2 0.3620 25 H61 H1 E 24 21 18 1.092 108.3 -55.8 0.0000 26 H62 H1 E 24 21 18 1.093 108.8 183.2 0.0000 27 O6 OS E 24 21 18 1.413 112.7 72.6 -0.4810 28 O3 OS M 16 6 4 1.421 109.9 -173.3 -0.4470 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 1-B-D-GALNAC- RESP 0.010 HF/6-31G*//HF/6-31G* 1vb.dat 1VB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.421 113.3 -60.0 0.3050 6 H1 H2 E 5 4 3 1.102 111.6 56.2 0.0000 7 O5 OS 3 5 4 3 1.412 112.9 -68.7 -0.4080 8 C5 CG 3 7 5 4 1.435 114.3 -179.7 0.1360 9 H5 H1 E 8 7 5 1.105 109.1 -60.7 0.0000 10 C6 CG 3 8 7 5 1.517 106.6 -177.2 0.3530 11 H61 H1 E 10 8 7 1.092 108.3 -178.0 0.0000 12 H62 H1 E 10 8 7 1.093 108.8 -59.0 0.0000 13 O6 OH S 10 8 7 1.413 112.7 65.2 -0.7140 14 H6O HO E 13 10 8 0.955 108.1 -58.1 0.4270 15 C4 CG 3 8 7 5 1.528 110.8 59.1 0.2530 16 H4 H1 E 15 8 7 1.100 109.8 -174.0 0.0000 17 O4 OH S 15 8 7 1.430 107.9 66.4 -0.6900 18 H4O HO E 17 15 8 0.958 109.2 -139.6 0.4400 19 C3 CG 3 15 8 7 1.519 110.1 -54.4 0.1520 20 H3 H1 E 19 15 8 1.101 108.4 -66.7 0.0000 21 O3 OH S 19 15 8 1.421 108.7 173.5 -0.6650 22 H3O HO E 21 19 15 0.976 108.5 51.3 0.4150 23 C2 CG 3 19 15 8 1.529 110.6 52.8 0.5440 24 H2 H1 E 23 19 15 1.105 104.4 63.4 0.0000 25 N2 N B 23 19 15 1.415 109.5 -174.5 -0.6860 26 H2N H E 25 23 19 0.957 110.0 95.4 0.2540 27 C2N C B 25 23 19 1.320 124.9 -96.5 0.5860 28 O2N O E 27 25 23 1.246 121.3 -5.3 -0.5640 29 CME CG 3 27 25 23 1.495 115.9 178.4 0.0560 30 H1M HC E 29 27 25 1.090 104.4 -115.3 0.0000 31 H2M HC E 29 27 25 1.090 115.5 141.7 0.0000 32 H3M HC E 29 27 25 1.090 112.5 29.3 0.0000 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 0-B-D-GALNAC- RESP 0.010 HF/6-31G*//HF/6-31G* 0vb.dat 0VB INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3050 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4080 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.1360 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.3530 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.7140 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4270 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.2530 15 H4 H1 E 14 7 6 1.100 109.8 -174.0 0.0000 16 O4 OH S 14 7 6 1.430 107.9 66.4 -0.6900 17 H4O HO E 16 14 7 0.958 109.2 -139.6 0.4400 18 C3 CG M 14 7 6 1.519 110.1 -54.4 0.1520 19 H3 H1 E 18 14 7 1.101 108.4 -66.7 0.0000 20 O3 OH S 18 14 7 1.421 108.7 173.5 -0.6650 21 H3O HO E 20 18 14 0.976 108.5 51.3 0.4150 22 C2 CG M 18 14 7 1.529 110.6 52.8 0.5440 23 H2 H1 E 22 18 14 1.105 104.4 63.4 0.0000 24 N2 N B 22 18 14 1.415 109.5 -174.5 -0.6860 25 H2N H E 24 22 18 0.957 110.0 95.4 0.2540 26 C2N C B 24 22 18 1.320 124.9 -96.5 0.5860 27 O2N O E 26 24 22 1.246 121.3 -5.3 -0.5640 28 CME CG 3 26 24 22 1.495 115.9 178.4 0.0560 29 H1M HC E 28 26 24 1.090 104.4 -115.3 0.0000 30 H2M HC E 28 26 24 1.090 115.5 141.7 0.0000 31 H3M HC E 28 26 24 1.090 112.5 29.3 0.0000 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 6-B-D-GALNAC- RESP 0.010 HF/6-31G*//HF/6-31G* 6vb.dat 6VB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.305 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.408 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.136 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C4 CG 3 7 6 4 1.528 110.8 59.1 0.253 10 H4 H1 E 9 7 6 1.100 109.8 66.4 0.0 11 O4 OH S 9 7 6 1.430 107.9 -174.0 -0.690 12 H4O HO E 11 9 7 0.958 109.2 -139.6 0.440 13 C3 CG 3 9 7 6 1.519 110.1 -54.4 0.152 14 H3 H1 E 13 9 7 1.101 108.4 -66.7 0.0 15 O3 OH S 13 9 7 1.421 108.7 173.5 -0.665 16 H3O HO E 15 13 9 0.976 108.5 51.3 0.415 17 C2 CG B 13 9 7 1.529 110.6 52.8 0.544 18 H2 H1 E 17 13 9 1.105 104.4 63.4 0.0 19 N2 N B 17 13 9 1.415 109.5 -174.5 -0.686 20 H2N H E 19 17 13 0.957 110.0 95.4 0.254 21 C2N C B 19 17 13 1.320 124.9 -96.5 0.586 22 O2N O E 21 19 17 1.246 121.3 -5.3 -0.564 23 CME CG 3 21 19 17 1.495 115.9 178.4 0.056 24 H1M HC E 23 21 19 1.090 104.4 -115.3 0.0 25 H2M HC E 23 21 19 1.090 115.5 141.7 0.0 26 H3M HC E 23 21 19 1.090 112.5 29.3 0.0 27 C6 CG M 7 6 4 1.517 106.6 -177.2 0.353 28 H61 H1 E 28 7 6 1.092 108.3 -178.0 0.0 29 H62 H1 E 28 7 6 1.093 108.8 -59.0 0.0 30 O6 OS M 28 7 6 1.413 112.7 65.2 -0.418 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 4-B-D-GALNAC- RESP 0.010 HF/6-31G*//HF/6-31G* 4vb.dat 4VB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3050 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4080 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.1360 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.3530 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.7140 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4270 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.2530 15 H4 H1 E 14 7 6 1.100 109.8 -174.0 0.0000 16 C3 CG 3 14 7 6 1.519 110.1 -54.4 0.1520 17 H3 H1 E 16 14 7 1.101 108.4 -66.7 0.0000 18 O3 OH S 16 14 7 1.421 108.7 173.5 -0.6650 19 H3O HO E 18 16 14 0.976 108.5 51.3 0.4150 20 C2 CG B 16 14 7 1.529 110.6 52.8 0.5440 21 H2 H1 E 20 16 14 1.105 104.4 63.4 0.0000 22 N2 N B 20 16 14 1.415 109.5 -174.5 -0.6860 23 H2N H E 22 20 16 0.957 110.0 95.4 0.2540 24 C2N C B 22 20 16 1.320 124.9 -96.5 0.5860 25 O2N O E 24 22 20 1.246 121.3 -5.3 -0.5640 26 CME CG 3 24 22 20 1.495 115.9 178.4 0.0560 27 H1M HC E 26 24 22 1.090 104.4 -115.3 0.0000 28 H2M HC E 26 24 22 1.090 115.5 141.7 0.0000 29 H3M HC E 26 24 22 1.090 112.5 29.3 0.0000 30 O4 OS M 14 7 6 1.430 107.9 66.4 -0.4440 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3-B-D-GALNAC- RESP 0.010 HF/6-31G*//HF/6-31G* 3vb.dat 3VB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3050 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4080 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.1360 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.3530 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.7140 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4270 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.2530 15 H4 H1 E 14 7 6 1.100 109.8 -174.0 0.0000 16 O4 OH S 14 7 6 1.430 107.9 66.4 -0.6900 17 H4O HO E 16 14 7 0.958 109.2 -139.6 0.4400 18 C3 CG M 14 7 6 1.519 110.1 -54.4 0.1520 19 H3 H1 E 18 14 7 1.101 108.4 -66.7 0.0000 20 C2 CG B 18 14 7 1.529 110.6 52.8 0.5440 21 H2 H1 E 20 18 14 1.105 104.4 63.4 0.0000 22 N2 N B 20 18 14 1.415 109.5 -174.5 -0.6860 23 H2N H E 22 20 18 0.957 110.0 95.4 0.2540 24 C2N C B 22 20 18 1.320 124.9 -96.5 0.5860 25 O2N O E 24 22 20 1.246 121.3 -5.3 -0.5640 26 CME CG 3 24 22 20 1.495 115.9 178.4 0.0560 27 H1M HC E 26 24 22 1.090 104.4 -115.3 0.0000 28 H2M HC E 26 24 22 1.090 115.5 141.7 0.0000 29 H3M HC E 26 24 22 1.090 112.5 29.3 0.0000 30 O3 OS M 18 14 7 1.421 108.7 173.5 -0.4440 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 4,6-B-D-GALNAC- RESP 0.010 HF/6-31G*//HF/6-31G* 46vb.dat UVB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.305 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.408 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.136 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.353 10 O6 OS E 9 7 6 1.413 112.7 65.2 -0.481 11 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 12 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.253 14 H4 H1 E 13 7 6 1.100 107.9 -174.0 0.0 15 C3 CG 3 13 7 6 1.519 110.1 -54.4 0.152 16 H3 H1 E 15 13 7 1.101 108.4 -66.7 0.0 17 O3 OH S 15 13 7 1.421 108.7 173.5 -0.665 18 H3O HO E 17 15 13 0.976 108.5 51.3 0.415 19 C2 CG B 15 13 7 1.529 110.6 52.8 0.544 20 H2 H1 E 19 15 13 1.105 104.4 63.4 0.0 21 N2 N B 19 15 13 1.415 109.5 -174.5 -0.686 22 H2N H E 21 19 15 0.957 110.0 95.4 0.254 23 C2N C B 21 19 15 1.320 124.9 -96.5 0.586 24 O2N O E 23 21 19 1.246 121.3 -5.3 -0.564 25 CME CG 3 23 21 19 1.495 115.9 178.4 0.056 26 H1M HC E 25 23 21 1.090 104.4 -115.3 0.0 27 H2M HC E 25 23 21 1.090 115.5 141.7 0.0 28 H3M HC E 25 23 21 1.090 112.5 29.3 0.0 29 O4 OS M 13 7 6 1.430 107.9 66.4 -0.444 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3,6-B-D-GALNAC- RESP 0.010 HF/6-31G*//HF/6-31G* 36vb.dat VVB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.305 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.408 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.136 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.353 10 O6 OS E 9 7 6 1.413 112.7 65.2 -0.481 11 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 12 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.253 14 H4 H1 E 13 7 6 1.100 107.9 -174.0 0.0 15 O4 OH S 13 7 6 1.430 109.8 66.4 -0.690 16 H4O HO E 15 13 7 0.958 109.2 -139.6 0.440 17 C3 CG M 13 7 6 1.519 110.1 -54.4 0.152 18 H3 H1 E 17 13 7 1.101 108.4 -66.7 0.0 19 C2 CG B 17 13 7 1.529 110.6 52.8 0.544 20 H2 H1 E 19 17 13 1.105 104.4 63.4 0.0 21 N2 N B 19 17 13 1.415 109.5 -174.5 -0.686 22 H2N H E 21 19 17 0.957 110.0 95.4 0.254 23 C2N C B 21 19 17 1.320 124.9 -96.5 0.586 24 O2N O E 23 21 19 1.246 121.3 -5.3 -0.564 25 CME CG 3 23 21 19 1.495 115.9 178.4 0.056 26 H1M HC E 25 23 21 1.090 104.4 -115.3 0.0 27 H2M HC E 25 23 21 1.090 115.5 141.7 0.0 28 H3M HC E 25 23 21 1.090 112.5 29.3 0.0 29 O3 OS M 17 13 7 1.421 108.7 173.5 -0.444 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3,4-B-D-GALNAC- RESP 0.010 HF/6-31G*//HF/6-31G* 34vb.dat WVB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3050 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4080 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.1360 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.3530 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.7140 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4270 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.2530 15 H4 H1 E 14 7 6 1.100 109.8 -174.0 0.0000 16 C3 CG 3 14 7 6 1.519 110.1 -54.4 0.1520 17 H3 H1 E 16 14 7 1.101 108.4 -66.7 0.0000 18 O3 OS E 16 14 7 1.421 108.7 173.5 -0.4440 19 C2 CG B 16 14 7 1.529 110.6 52.8 0.5440 20 H2 H1 E 19 16 14 1.105 104.4 63.4 0.0000 21 N2 N B 19 16 14 1.415 109.5 -174.5 -0.6860 22 H2N H E 21 19 16 0.957 110.0 95.4 0.2540 23 C2N C B 21 19 16 1.320 124.9 -96.5 0.5860 24 O2N O E 23 21 19 1.246 121.3 -5.3 -0.5640 25 CME CG 3 23 21 19 1.495 115.9 178.4 0.0560 26 H1M HC E 25 23 21 1.090 104.4 -115.3 0.0000 27 H2M HC E 25 23 21 1.090 115.5 141.7 0.0000 28 H3M HC E 25 23 21 1.090 112.5 29.3 0.0000 29 O4 OS M 14 7 6 1.430 107.9 66.4 -0.4440 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3,4,6-B-D-GALNAC- RESP 0.010 HF/6-31G*//HF/6-31G* 346vb.dat QVB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.305 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.408 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.136 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.353 10 O6 OS E 9 7 6 1.413 112.7 65.2 -0.481 11 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 12 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.253 14 H4 H1 E 13 7 6 1.100 107.9 -174.0 0.0 15 O4 OS E 13 7 6 1.430 109.8 66.4 -0.444 16 C3 CG M 13 7 6 1.519 110.1 -54.4 0.152 17 H3 H1 E 16 13 7 1.101 108.4 -66.7 0.0 18 C2 CG B 16 13 7 1.529 110.6 52.8 0.544 19 H2 H1 E 18 16 13 1.105 104.4 63.4 0.0 20 N2 N B 18 16 13 1.415 109.5 -174.5 -0.686 21 H2N H E 20 18 16 0.957 110.0 95.4 0.254 22 C2N C B 20 18 16 1.320 124.9 -96.5 0.586 23 O2N O E 22 20 18 1.246 121.3 -5.3 -0.564 24 CME CG 3 22 20 18 1.495 115.9 178.4 0.056 25 H1M HC E 24 22 20 1.090 104.4 -115.3 0.0 26 H2M HC E 24 22 20 1.090 115.5 141.7 0.0 27 H3M HC E 24 22 20 1.090 112.5 29.3 0.0 28 O3 OS M 16 13 7 1.421 108.7 173.5 -0.444 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 1-[A-L-GALNAC-] terminal residue, hf/6-31g* RESP010 1vA.dat 1vA INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.388 5 C1 CG 3 4 3 2 1.390 109.2 -60.5 0.3890 6 H1 H2 E 5 4 3 1.090 110.0 58.1 0.0000 7 O5 OS 3 5 4 3 1.448 108.4 -64.4 -0.4660 8 C5 CG 3 7 5 4 1.449 114.9 -58.9 0.1120 9 H5 H1 E 8 7 5 1.090 107.9 57.3 0.0000 10 C6 CG 3 8 7 5 1.514 106.9 173.4 0.3620 11 H61 H1 E 10 8 7 1.090 107.4 -59.3 0.0000 12 H62 H1 E 10 8 7 1.090 107.3 -177.4 0.0000 13 O6 OH S 10 8 7 1.416 110.4 60.6 -0.7110 14 H6O HO E 13 10 8 0.950 103.2 159.6 0.4240 15 C4 CG 3 8 7 5 1.521 108.4 -62.7 0.3260 16 H4 H1 E 15 8 7 1.090 108.4 178.1 0.0000 17 O4 OH S 15 8 7 1.435 110.2 -60.0 -0.7010 18 H4O HO E 17 15 8 0.949 112.0 -162.0 0.4420 19 C3 CG 3 15 8 7 1.530 108.7 58.5 0.1760 20 H3 H1 E 19 15 8 1.090 111.1 60.7 0.0000 21 O3 OH S 19 15 8 1.430 108.4 -177.6 -0.6780 22 H3O HO E 21 19 15 0.950 109.2 118.3 0.4250 23 C2 CG B 19 15 8 1.534 111.2 -57.0 0.3990 24 H2 H1 E 23 19 15 1.090 108.7 -62.9 0.0000 25 N2 N B 23 19 15 1.457 111.1 178.0 -0.5950 26 H2N H E 25 23 19 0.990 117.6 -63.2 0.2380 27 C2N C B 25 23 19 1.346 122.2 96.8 0.6250 28 O2N O E 27 25 23 1.235 123.1 9.6 -0.6050 29 CME CG 3 27 25 23 1.508 116.0 -169.9 0.0320 30 H1M HC E 29 27 25 1.090 107.3 97.2 0.0000 31 H2M HC E 29 27 25 1.090 110.2 -134.2 0.0000 32 H3M HC E 29 27 25 1.090 111.9 -13.7 0.0000 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE [A-L-GALNAC-] terminal residue, hf/6-31g* RESP010 0vA.dat 0vA INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.390 109.2 178.5 0.3890 5 H1 H2 E 4 3 2 1.090 110.0 58.1 0.0000 6 O5 OS M 4 3 2 1.448 108.4 -64.4 -0.4660 7 C5 CG M 6 4 3 1.449 114.9 -58.9 0.1120 8 H5 H1 E 7 6 4 1.090 107.9 57.3 0.0000 9 C6 CG 3 7 6 4 1.514 106.9 173.4 0.3620 10 H61 H1 E 9 7 6 1.090 107.4 -59.3 0.0000 11 H62 H1 E 9 7 6 1.090 107.3 -177.4 0.0000 12 O6 OH S 9 7 6 1.416 110.4 60.6 -0.7110 13 H6O HO E 12 9 7 0.950 103.2 159.6 0.4240 14 C4 CG M 7 6 4 1.521 108.4 -62.7 0.3260 15 H4 H1 E 14 7 6 1.090 108.4 178.1 0.0000 16 O4 OH S 14 7 6 1.435 110.2 -60.0 -0.7010 17 H4O HO E 16 14 7 0.949 112.0 -162.0 0.4420 18 C3 CG M 14 7 6 1.530 108.7 58.5 0.1760 19 H3 H1 E 18 14 7 1.090 111.1 60.7 0.0000 20 O3 OH S 18 14 7 1.430 108.4 -177.6 -0.6780 21 H3O HO E 20 18 14 0.950 109.2 118.3 0.4250 22 C2 CG B 18 14 7 1.534 111.2 -57.0 0.3990 23 H2 H1 E 22 18 14 1.090 108.7 -62.9 0.0000 24 N2 N B 22 18 14 1.457 111.1 178.0 -0.5950 25 H2N H E 24 22 18 0.990 117.6 -63.2 0.2380 26 C2N C B 24 22 18 1.346 122.2 96.8 0.6250 27 O2N O E 26 24 22 1.235 123.1 9.6 -0.6050 28 CME CG 3 26 24 22 1.508 116.0 -169.9 0.0320 29 H1M HC E 28 26 24 1.090 107.3 97.2 0.0000 30 H2M HC E 28 26 24 1.090 110.2 -134.2 0.0000 31 H3M HC E 28 26 24 1.090 111.9 -13.7 0.0000 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 6-[A-L-GALNAC-] terminal residue, hf/6-31g* RESP010 6vA.dat 6vA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.390 109.2 178.5 0.3890 5 H1 H2 E 4 3 2 1.090 110.0 58.1 0.0000 6 O5 OS M 4 3 2 1.448 108.4 -64.4 -0.4660 7 C5 CG M 6 4 3 1.449 114.9 -58.9 0.1120 8 H5 H1 E 7 6 4 1.090 107.9 57.3 0.0000 9 C4 CG 3 7 6 4 1.521 108.4 -62.7 0.3260 10 H4 H1 E 9 7 6 1.090 108.4 178.1 0.0000 11 O4 OH S 9 7 6 1.435 110.2 -60.0 -0.7010 12 H4O HO E 11 9 7 0.949 112.0 -162.0 0.4420 13 C3 CG 3 9 7 6 1.530 108.7 58.5 0.1760 14 H3 H1 E 13 9 7 1.090 111.1 60.7 0.0000 15 O3 OH S 13 9 7 1.430 108.4 -177.6 -0.6780 16 H3O HO E 15 13 9 0.950 109.2 118.3 0.4250 17 C2 CG B 13 9 7 1.534 111.2 -57.0 0.3990 18 H2 H1 E 17 13 9 1.090 108.7 -62.9 0.0000 19 N2 N B 17 13 9 1.457 111.1 178.0 -0.5950 20 H2N H E 19 17 13 0.990 117.6 -63.2 0.2380 21 C2N C B 19 17 13 1.346 122.2 96.8 0.6250 22 O2N O E 21 19 17 1.235 123.1 9.6 -0.6050 23 CME CG 3 21 19 17 1.508 116.0 -169.9 0.0320 24 H1M HC E 23 21 19 1.090 107.3 97.2 0.0000 25 H2M HC E 23 21 19 1.090 110.2 -134.2 0.0000 26 H3M HC E 23 21 19 1.090 111.9 -13.7 0.0000 27 C6 CG 3 7 6 4 1.514 106.9 173.4 0.3620 28 H61 H1 E 27 7 6 1.090 107.4 -59.3 0.0000 29 H62 H1 E 27 7 6 1.090 107.3 -177.4 0.0000 30 O6 OS M 27 7 6 1.416 110.4 60.6 -0.4810 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 4-[A-L-GALNAC-] terminal residue, hf/6-31g* RESP010 4vA.dat 4vA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.390 109.2 178.5 0.3890 5 H1 H2 E 4 3 2 1.090 110.0 58.1 0.0000 6 O5 OS M 4 3 2 1.448 108.4 -64.4 -0.4660 7 C5 CG M 6 4 3 1.449 114.9 -58.9 0.1120 8 H5 H1 E 7 6 4 1.090 107.9 57.3 0.0000 9 C6 CG 3 7 6 4 1.514 106.9 173.4 0.3620 10 H61 H1 E 9 7 6 1.090 107.4 -59.3 0.0000 11 H62 H1 E 9 7 6 1.090 107.3 -177.4 0.0000 12 O6 OH S 9 7 6 1.416 110.4 60.6 -0.7110 13 H6O HO E 12 9 7 0.950 103.2 159.6 0.4240 14 C4 CG M 7 6 4 1.521 108.4 -62.7 0.3260 15 H4 H1 E 14 7 6 1.090 108.4 178.1 0.0000 16 C3 CG 3 14 7 6 1.530 108.7 58.5 0.1760 17 H3 H1 E 16 14 7 1.090 111.1 60.7 0.0000 18 O3 OH S 16 14 7 1.430 108.4 -177.6 -0.6780 19 H3O HO E 18 16 14 0.950 109.2 118.3 0.4250 20 C2 CG B 16 14 7 1.534 111.2 -57.0 0.3990 21 H2 H1 E 20 16 14 1.090 108.7 -62.9 0.0000 22 N2 N B 20 16 14 1.457 111.1 178.0 -0.5950 23 H2N H E 22 20 16 0.990 117.6 -63.2 0.2380 24 C2N C B 22 20 16 1.346 122.2 96.8 0.6250 25 O2N O E 24 22 20 1.235 123.1 9.6 -0.6050 26 CME CG 3 24 22 20 1.508 116.0 -169.9 0.0320 27 H1M HC E 26 24 22 1.090 107.3 97.2 0.0000 28 H2M HC E 26 24 22 1.090 110.2 -134.2 0.0000 29 H3M HC E 26 24 22 1.090 111.9 -13.7 0.0000 30 O4 OS M 14 7 6 1.435 110.2 -60.0 -0.4530 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3-[A-L-GALNAC-] terminal residue, hf/6-31g* RESP010 3vA.dat 3vA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.390 109.2 178.5 0.3890 5 H1 H2 E 4 3 2 1.090 110.0 58.1 0.0000 6 O5 OS M 4 3 2 1.448 108.4 -64.4 -0.4660 7 C5 CG M 6 4 3 1.449 114.9 -58.9 0.1120 8 H5 H1 E 7 6 4 1.090 107.9 57.3 0.0000 9 C6 CG 3 7 6 4 1.514 106.9 173.4 0.3620 10 H61 H1 E 9 7 6 1.090 107.4 -59.3 0.0000 11 H62 H1 E 9 7 6 1.090 107.3 -177.4 0.0000 12 O6 OH S 9 7 6 1.416 110.4 60.6 -0.7110 13 H6O HO E 12 9 7 0.950 103.2 159.6 0.4240 14 C4 CG M 7 6 4 1.521 108.4 -62.7 0.3260 15 H4 H1 E 14 7 6 1.090 108.4 178.1 0.0000 16 O4 OH S 14 7 6 1.435 110.2 -60.0 -0.7010 17 H4O HO E 16 14 7 0.949 112.0 -162.0 0.4420 18 C3 CG M 14 7 6 1.530 108.7 58.5 0.1760 19 H3 H1 E 18 14 7 1.090 111.1 60.7 0.0000 20 C2 CG B 18 14 7 1.534 111.2 -57.0 0.3990 21 H2 H1 E 20 18 14 1.090 108.7 -62.9 0.0000 22 N2 N B 20 18 14 1.457 111.1 178.0 -0.5950 23 H2N H E 22 20 18 0.990 117.6 -63.2 0.2380 24 C2N C B 22 20 18 1.346 122.2 96.8 0.6250 25 O2N O E 24 22 20 1.235 123.1 9.6 -0.6050 26 CME CG 3 24 22 20 1.508 116.0 -169.9 0.0320 27 H1M HC E 26 24 22 1.090 107.3 97.2 0.0000 28 H2M HC E 26 24 22 1.090 110.2 -134.2 0.0000 29 H3M HC E 26 24 22 1.090 111.9 -13.7 0.0000 30 O3 OS M 18 14 7 1.430 108.4 -177.6 -0.4470 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 4,6-[A-L-GALNAC-] terminal residue, hf/6-31g* RESP010 46vA.dat UvA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.390 109.2 178.5 0.3890 5 H1 H2 E 4 3 2 1.090 110.0 58.1 0.0000 6 O5 OS M 4 3 2 1.448 108.4 -64.4 -0.4660 7 C5 CG M 6 4 3 1.449 114.9 -58.9 0.1120 8 H5 H1 E 7 6 4 1.090 107.9 57.3 0.0000 9 C6 CG 3 7 6 4 1.514 106.9 173.4 0.3620 10 O6 OS E 9 7 6 1.416 110.4 60.6 -0.4810 11 H61 H1 E 9 7 6 1.090 107.4 -59.3 0.0000 12 H62 H1 E 9 7 6 1.090 107.3 -177.4 0.0000 13 C4 CG 3 7 6 4 1.521 108.4 -62.7 0.3260 14 H4 H1 E 13 7 6 1.090 108.4 178.1 0.0000 15 C3 CG 3 13 7 6 1.530 108.7 58.5 0.1760 16 H3 H1 E 15 13 7 1.090 111.1 60.7 0.0000 17 O3 OH S 15 13 7 1.430 108.4 -177.6 -0.6780 18 H3O HO E 17 15 13 0.950 109.2 118.3 0.4250 19 C2 CG B 15 13 7 1.534 111.2 -57.0 0.3990 20 H2 H1 E 19 15 13 1.090 108.7 -62.9 0.0000 21 N2 N B 19 15 13 1.457 111.1 178.0 -0.5950 22 H2N H E 21 19 15 0.990 117.6 -63.2 0.2380 23 C2N C B 21 19 15 1.346 122.2 96.8 0.6250 24 O2N O E 23 21 19 1.235 123.1 9.6 -0.6050 25 CME CG 3 23 21 19 1.508 116.0 -169.9 0.0320 26 H1M HC E 25 23 21 1.090 107.3 97.2 0.0000 27 H2M HC E 25 23 21 1.090 110.2 -134.2 0.0000 28 H3M HC E 25 23 21 1.090 111.9 -13.7 0.0000 29 O4 OS M 13 7 6 1.435 110.2 -60.0 -0.4530 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3,6-[A-L-GALNAC-] terminal residue, hf/6-31g* RESP010 36vA.dat VvA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.390 109.2 178.5 0.3890 5 H1 H2 E 4 3 2 1.090 110.0 58.1 0.0000 6 O5 OS M 4 3 2 1.448 108.4 -64.4 -0.4660 7 C5 CG M 6 4 3 1.449 114.9 -58.9 0.1120 8 H5 H1 E 7 6 4 1.090 107.9 57.3 0.0000 9 C6 CG 3 7 6 4 1.514 106.9 173.4 0.3620 10 O6 OS E 9 7 6 1.416 110.4 60.6 -0.4810 11 H61 H1 E 9 7 6 1.090 107.4 -59.3 0.0000 12 H62 H1 E 9 7 6 1.090 107.3 -177.4 0.0000 13 C4 CG 3 7 6 4 1.521 108.4 -62.7 0.3260 14 H4 H1 E 13 7 6 1.090 108.4 178.1 0.0000 15 O4 OH S 13 7 6 1.435 110.2 -60.0 -0.7010 16 H4O HO E 15 13 7 0.949 112.0 -162.0 0.4420 17 C3 CG 3 13 7 6 1.530 108.7 58.5 0.1760 18 H3 H1 E 17 13 7 1.090 111.1 60.7 0.0000 19 C2 CG B 17 13 7 1.534 111.2 -57.0 0.3990 20 H2 H1 E 19 17 13 1.090 108.7 -62.9 0.0000 21 N2 N B 19 17 13 1.457 111.1 178.0 -0.5950 22 H2N H E 21 19 16 0.990 117.6 -63.2 0.2380 23 C2N C B 21 19 16 1.346 122.2 96.8 0.6250 24 O2N O E 23 21 19 1.235 123.1 9.6 -0.6050 25 CME CG 3 23 21 19 1.508 116.0 -169.9 0.0320 26 H1M HC E 25 23 21 1.090 107.3 97.2 0.0000 27 H2M HC E 25 23 21 1.090 110.2 -134.2 0.0000 28 H3M HC E 25 23 21 1.090 111.9 -13.7 0.0000 29 O3 OS M 17 12 7 1.430 108.4 -177.6 -0.4470 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3,4-[A-L-GALNAC-] terminal residue, hf/6-31g* RESP010 34vA.dat WvA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.390 109.2 178.5 0.3890 5 H1 H2 E 4 3 2 1.090 110.0 58.1 0.0000 6 O5 OS M 4 3 2 1.448 108.4 -64.4 -0.4660 7 C5 CG M 6 4 3 1.449 114.9 -58.9 0.1120 8 H5 H1 E 7 6 4 1.090 107.9 57.3 0.0000 9 C6 CG 3 7 6 4 1.514 106.9 173.4 0.3620 10 H61 H1 E 9 7 6 1.090 107.4 -59.3 0.0000 11 H62 H1 E 9 7 6 1.090 107.3 -177.4 0.0000 12 O6 OH S 9 7 6 1.416 110.4 60.6 -0.7110 13 H6O HO E 12 9 7 0.950 103.2 159.6 0.4240 14 C4 CG M 7 6 4 1.521 108.4 -62.7 0.3260 15 H4 H1 E 14 7 6 1.090 108.4 178.1 0.0000 16 C3 CG 3 14 7 6 1.530 108.7 58.5 0.1760 17 H3 H1 E 16 14 7 1.090 111.1 60.7 0.0000 18 O3 OS E 16 14 7 1.430 108.4 -177.6 -0.4470 19 C2 CG B 16 14 7 1.534 111.2 -57.0 0.3990 20 H2 H1 E 19 16 14 1.090 108.7 -62.9 0.0000 21 N2 N B 19 16 14 1.457 111.1 178.0 -0.5950 22 H2N H E 21 19 16 0.990 117.6 -63.2 0.2380 23 C2N C B 21 19 16 1.346 122.2 96.8 0.6250 24 O2N O E 23 21 19 1.235 123.1 9.6 -0.6050 25 CME CG 3 23 21 19 1.508 116.0 -169.9 0.0320 26 H1M HC E 25 23 21 1.090 107.3 97.2 0.0000 27 H2M HC E 25 23 21 1.090 110.2 -134.2 0.0000 28 H3M HC E 25 23 21 1.090 111.9 -13.7 0.0000 29 O4 OS M 14 7 6 1.435 110.2 -60.0 -0.4530 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3,4,6-[A-L-GALNAC-] terminal residue, hf/6-31g* RESP010 346vA.dat QvA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.390 109.2 178.5 0.3890 5 H1 H2 E 4 3 2 1.090 110.0 58.1 0.0000 6 O5 OS M 4 3 2 1.448 108.4 -64.4 -0.4660 7 C5 CG M 6 4 3 1.449 114.9 -58.9 0.1120 8 H5 H1 E 7 6 4 1.090 107.9 57.3 0.0000 9 C6 CG 3 7 6 4 1.514 106.9 173.4 0.3620 10 O6 OS E 9 7 6 1.416 110.4 60.6 -0.4810 11 H61 H1 E 9 7 6 1.090 107.4 -59.3 0.0000 12 H62 H1 E 9 7 6 1.090 107.3 -177.4 0.0000 13 C4 CG 3 7 6 4 1.521 108.4 -62.7 0.3260 14 H4 H1 E 13 7 6 1.090 108.4 178.1 0.0000 15 O4 OS E 13 7 6 1.435 110.2 -60.0 -0.4530 16 C3 CG 3 13 7 6 1.530 108.7 58.5 0.1760 17 H3 H1 E 16 13 7 1.090 111.1 60.7 0.0000 18 C2 CG B 16 13 7 1.534 111.2 -57.0 0.3990 19 H2 H1 E 18 16 13 1.090 108.7 -62.9 0.0000 20 N2 N B 18 16 13 1.457 111.1 178.0 -0.5950 21 H2N H E 20 18 15 0.990 117.6 -63.2 0.2380 22 C2N C B 20 18 15 1.346 122.2 96.8 0.6250 23 O2N O E 22 20 18 1.235 123.1 9.6 -0.6050 24 CME CG 3 22 20 18 1.508 116.0 -169.9 0.0320 25 H1M HC E 24 22 20 1.090 107.3 97.2 0.0000 26 H2M HC E 24 22 20 1.090 110.2 -134.2 0.0000 27 H3M HC E 24 22 20 1.090 111.9 -13.7 0.0000 28 O3 OS M 16 13 7 1.430 108.4 -177.6 -0.4470 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 1-B-D-GALNAC- RESP 0.010 HF/6-31G*//HF/6-31G* 1vB.dat 1vB INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG M 4 3 2 1.400 113.3 60.0 0.3050 6 H1 H2 E 5 4 3 1.102 111.6 -56.2 0.0000 7 C2 CG M 5 4 3 1.529 110.6 -175.0 0.5440 8 H2 H1 E 7 5 4 1.105 108.8 -58.5 0.0000 9 N2 N B 7 5 4 1.415 110.0 66.7 -0.6860 10 H2N H E 9 7 5 0.957 110.0 26.0 0.2540 11 C2N C B 9 7 5 1.320 124.9 -142.2 0.5860 12 O2N O E 11 9 7 1.246 121.3 5.3 -0.5640 13 CME CG 3 11 9 7 1.495 115.9 -178.4 0.0560 14 H1M HC E 13 11 9 1.090 104.4 115.3 0.0000 15 H2M HC E 13 11 9 1.090 115.5 -141.7 0.0000 16 H3M HC E 13 11 9 1.090 112.5 -29.3 0.0000 17 C3 CG M 7 5 4 1.519 111.1 -172.3 0.1520 18 H3 H1 E 17 7 5 1.101 108.4 -66.0 0.0000 19 O3 OH S 17 7 5 1.421 110.1 173.5 -0.6650 20 H3O HO E 19 17 7 0.976 108.5 -51.3 0.4150 21 C4 CG M 17 7 5 1.528 110.5 53.1 0.2530 22 H4 H1 E 21 17 7 1.100 108.6 -172.8 0.0000 23 O4 OH S 21 17 7 1.430 110.6 66.6 -0.6900 24 H4O HO E 23 21 17 0.958 109.2 139.6 0.4400 25 C5 CG M 21 17 7 1.435 110.0 -52.5 0.1360 26 H5 H1 E 25 21 17 1.105 109.1 -66.3 0.0000 27 O5 OS E 25 21 17 1.412 112.9 54.9 -0.4080 28 C6 CG M 25 21 17 1.517 111.3 174.2 0.3530 29 H61 H1 E 28 25 21 1.092 108.3 56.0 0.0000 30 H62 H1 E 28 25 21 1.093 108.8 -63.1 0.0000 31 O6 OH S 28 25 21 1.413 112.7 172.7 -0.7140 32 H6O HO E 31 28 25 0.955 108.1 58.1 0.4270 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE B-D-GALNAC- RESP 0.010 HF/6-31G*//HF/6-31G* 0vB.dat 0vB INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3050 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 -175.0 0.5440 7 H2 H1 E 6 4 3 1.105 108.8 -58.5 0.0000 8 N2 N B 6 4 3 1.415 110.0 66.7 -0.6860 9 H2N H E 8 6 4 0.957 110.0 26.0 0.2540 10 C2N C B 8 6 4 1.320 124.9 -142.2 0.5860 11 O2N O E 10 8 6 1.246 121.3 5.3 -0.5640 12 CME CG 3 10 8 6 1.495 115.9 -178.4 0.0560 13 H1M HC E 12 10 8 1.090 104.4 115.3 0.0000 14 H2M HC E 12 10 8 1.090 115.5 -141.7 0.0000 15 H3M HC E 12 10 8 1.090 112.5 -29.3 0.0000 16 C3 CG M 6 4 3 1.519 111.1 -172.3 0.1520 17 H3 H1 E 16 6 4 1.101 108.4 -66.0 0.0000 18 O3 OH S 16 6 4 1.421 110.1 173.5 -0.6650 19 H3O HO E 18 16 6 0.976 108.5 -51.3 0.4150 20 C4 CG M 16 6 4 1.528 110.5 53.1 0.2530 21 H4 H1 E 20 16 6 1.100 108.6 -172.8 0.0000 22 O4 OH S 20 16 6 1.430 110.6 66.6 -0.6900 23 H4O HO E 22 20 16 0.958 109.2 139.6 0.4400 24 C5 CG M 20 16 6 1.435 110.0 -52.5 0.1360 25 H5 H1 E 24 20 16 1.105 109.1 -66.3 0.0000 26 O5 OS E 24 20 16 1.412 112.9 54.9 -0.4080 27 C6 CG M 24 20 16 1.517 111.3 174.2 0.3530 28 H61 H1 E 27 24 20 1.092 108.3 56.0 0.0000 29 H62 H1 E 27 24 20 1.093 108.8 -63.1 0.0000 30 O6 OH S 27 24 20 1.413 112.7 172.7 -0.7140 31 H6O HO E 30 27 24 0.955 108.1 58.1 0.4270 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3-B-D-GALNAC- RESP 0.010 HF/6-31G*//HF/6-31G* 3vB.dat 3vB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3050 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 -175.0 0.5440 7 H2 H1 E 6 4 3 1.105 108.8 -58.5 0.0000 8 N2 N B 6 4 3 1.415 110.0 66.7 -0.6860 9 H2N H E 8 6 4 0.957 110.0 26.0 0.2540 10 C2N C B 8 6 4 1.320 124.9 -142.2 0.5860 11 O2N O E 10 8 6 1.246 121.3 5.3 -0.5640 12 CME CG 3 10 8 6 1.495 115.9 -178.4 0.0560 13 H1M HC E 12 10 8 1.090 104.4 115.3 0.0000 14 H2M HC E 12 10 8 1.090 115.5 -141.7 0.0000 15 H3M HC E 12 10 8 1.090 112.5 -29.3 0.0000 16 C3 CG M 6 4 3 1.519 111.1 -172.3 0.1520 17 H3 H1 E 16 6 4 1.101 108.4 -66.0 0.0000 18 C4 CG 3 16 6 4 1.528 110.5 53.1 0.2530 19 H4 H1 E 18 16 6 1.100 108.6 -172.8 0.0000 20 O4 OH S 18 16 6 1.430 110.6 66.6 -0.6900 21 H4O HO E 20 18 16 0.958 109.2 139.6 0.4400 22 C5 CG 3 18 16 6 1.435 110.0 -52.5 0.1360 23 H5 H1 E 22 18 16 1.105 109.1 -66.3 0.0000 24 O5 OS E 22 18 16 1.412 112.9 54.9 -0.4080 25 C6 CG 3 22 18 16 1.517 111.3 174.2 0.3530 26 H61 H1 E 25 22 18 1.092 108.3 56.0 0.0000 27 H62 H1 E 25 22 18 1.093 108.8 -63.1 0.0000 28 O6 OH S 25 22 18 1.413 112.7 172.7 -0.7140 29 H6O HO E 28 25 22 0.955 108.1 58.1 0.4270 30 O3 OS M 16 6 4 1.421 110.1 173.5 -0.4440 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 4-B-D-GALNAC- RESP 0.010 HF/6-31G*//HF/6-31G* 4vB.dat 4vB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3050 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 -175.0 0.5440 7 H2 H1 E 6 4 3 1.105 108.8 -58.5 0.0000 8 N2 N B 6 4 3 1.415 110.0 66.7 -0.6860 9 H2N H E 8 6 4 0.957 110.0 26.0 0.2540 10 C2N C B 8 6 4 1.320 124.9 -142.2 0.5860 11 O2N O E 10 8 6 1.246 121.3 5.3 -0.5640 12 CME CG 3 10 8 6 1.495 115.9 -178.4 0.0560 13 H1M HC E 12 10 8 1.090 104.4 115.3 0.0000 14 H2M HC E 12 10 8 1.090 115.5 -141.7 0.0000 15 H3M HC E 12 10 8 1.090 112.5 -29.3 0.0000 16 C3 CG M 6 4 3 1.519 111.1 -172.3 0.1520 17 H3 H1 E 16 6 4 1.101 108.4 -66.0 0.0000 18 O3 OH S 16 6 4 1.421 110.1 173.5 -0.6650 19 H3O HO E 18 16 6 0.976 108.5 -51.3 0.4150 20 C4 CG M 16 6 4 1.528 110.5 53.1 0.2530 21 H4 H1 E 20 16 6 1.100 108.6 -172.8 0.0000 22 C5 CG 3 20 16 6 1.435 110.0 -52.5 0.1360 23 H5 H1 E 22 20 16 1.105 109.1 -66.3 0.0000 24 O5 OS E 22 20 16 1.412 112.9 54.9 -0.4080 25 C6 CG 3 22 20 16 1.517 111.3 174.2 0.3530 26 H61 H1 E 25 22 20 1.092 108.3 56.0 0.0000 27 H62 H1 E 25 22 20 1.093 108.8 -63.1 0.0000 28 O6 OH S 25 22 20 1.413 112.7 172.7 -0.7140 29 H6O HO E 28 25 22 0.955 108.1 58.1 0.4270 30 O4 OS M 20 16 6 1.430 110.6 66.6 -0.4440 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 6-B-D-GALNAC- RESP 0.010 HF/6-31G*//HF/6-31G* 6vB.dat 6vB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3050 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 -175.0 0.5440 7 H2 H1 E 6 4 3 1.105 108.8 -58.5 0.0000 8 N2 N B 6 4 3 1.415 110.0 66.7 -0.6860 9 H2N H E 8 6 4 0.957 110.0 26.0 0.2540 10 C2N C B 8 6 4 1.320 124.9 -142.2 0.5860 11 O2N O E 10 8 6 1.246 121.3 5.3 -0.5640 12 CME CG 3 10 8 6 1.495 115.9 -178.4 0.0560 13 H1M HC E 12 10 8 1.090 104.4 115.3 0.0000 14 H2M HC E 12 10 8 1.090 115.5 -141.7 0.0000 15 H3M HC E 12 10 8 1.090 112.5 -29.3 0.0000 16 C3 CG M 6 4 3 1.519 111.1 -172.3 0.1520 17 H3 H1 E 16 6 4 1.101 108.4 -66.0 0.0000 18 O3 OH S 16 6 4 1.421 110.1 173.5 -0.6650 19 H3O HO E 18 16 6 0.976 108.5 -51.3 0.4150 20 C4 CG M 16 6 4 1.528 110.5 53.1 0.2530 21 H4 H1 E 20 16 6 1.100 108.6 -172.8 0.0000 22 O4 OH S 20 16 6 1.430 110.6 66.6 -0.6900 23 H4O HO E 22 20 16 0.958 109.2 139.6 0.4400 24 C5 CG M 20 16 6 1.435 110.0 -52.5 0.1360 25 H5 H1 E 24 20 16 1.105 109.1 -66.3 0.0000 26 O5 OS E 24 20 16 1.412 112.9 54.9 -0.4080 27 C6 CG M 24 20 16 1.517 111.3 174.2 0.3530 28 H61 H1 E 27 24 20 1.092 108.3 56.0 0.0000 29 H62 H1 E 27 24 20 1.093 108.8 -63.1 0.0000 30 O6 OS M 27 24 20 1.413 112.7 172.7 -0.4810 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3,4-B-D-GALNAC- RESP 0.010 HF/6-31G*//HF/6-31G* 34vB.dat WvB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3050 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 -175.0 0.5440 7 H2 H1 E 6 4 3 1.105 108.8 -58.5 0.0000 8 N2 N B 6 4 3 1.415 110.0 66.7 -0.6860 9 H2N H E 8 6 4 0.957 110.0 26.0 0.2540 10 C2N C B 8 6 4 1.320 124.9 -142.2 0.5860 11 O2N O E 10 8 6 1.246 121.3 5.3 -0.5640 12 CME CG 3 10 8 6 1.495 115.9 -178.4 0.0560 13 H1M HC E 12 10 8 1.090 104.4 115.3 0.0000 14 H2M HC E 12 10 8 1.090 115.5 -141.7 0.0000 15 H3M HC E 12 10 8 1.090 112.5 -29.3 0.0000 16 C3 CG M 6 4 3 1.519 111.1 -172.3 0.1520 17 H3 H1 E 16 6 4 1.101 108.4 -66.0 0.0000 18 C4 CG 3 16 6 4 1.528 110.5 53.1 0.2530 19 H4 H1 E 18 16 6 1.100 108.6 -172.8 0.0000 20 O4 OS E 18 16 6 1.430 110.6 66.6 -0.4440 21 C5 CG 3 18 16 6 1.435 110.0 -52.5 0.1360 22 H5 H1 E 21 18 16 1.105 109.1 -66.3 0.0000 23 O5 OS E 21 18 16 1.412 112.9 54.9 -0.4080 24 C6 CG 3 21 18 16 1.517 111.3 174.2 0.3530 25 H61 H1 E 24 21 18 1.092 108.3 56.0 0.0000 26 H62 H1 E 24 21 18 1.093 108.8 -63.1 0.0000 27 O6 OH S 24 21 18 1.413 112.7 172.7 -0.7140 28 H6O HO E 27 24 21 0.955 108.1 58.1 0.4270 29 O3 OS M 16 6 4 1.421 110.1 173.5 -0.4440 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3,6-B-D-GALNAC- RESP 0.010 HF/6-31G*//HF/6-31G* 36vB.dat VvB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3050 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 -175.0 0.5440 7 H2 H1 E 6 4 3 1.105 108.8 -58.5 0.0000 8 N2 N B 6 4 3 1.415 110.0 66.7 -0.6860 9 H2N H E 8 6 4 0.957 110.0 26.0 0.2540 10 C2N C B 8 6 4 1.320 124.9 -142.2 0.5860 11 O2N O E 10 8 6 1.246 121.3 5.3 -0.5640 12 CME CG 3 10 8 6 1.495 115.9 -178.4 0.0560 13 H1M HC E 12 10 8 1.090 104.4 115.3 0.0000 14 H2M HC E 12 10 8 1.090 115.5 -141.7 0.0000 15 H3M HC E 12 10 8 1.090 112.5 -29.3 0.0000 16 C3 CG M 6 4 3 1.519 111.1 -172.3 0.1520 17 H3 H1 E 16 6 4 1.101 108.4 -66.0 0.0000 18 C4 CG 3 16 6 4 1.528 110.5 53.1 0.2530 19 H4 H1 E 18 16 6 1.100 108.6 -172.8 0.0000 20 O4 OH S 18 16 6 1.430 110.6 66.6 -0.6900 21 H4O HO E 20 18 16 0.958 109.2 139.6 0.4400 22 C5 CG 3 18 16 6 1.435 110.0 -52.5 0.1360 23 H5 H1 E 22 18 16 1.105 109.1 -66.3 0.0000 24 O5 OS E 22 18 16 1.412 112.9 54.9 -0.4080 25 C6 CG 3 22 18 16 1.517 111.3 174.2 0.3530 26 H61 H1 E 25 22 18 1.092 108.3 56.0 0.0000 27 H62 H1 E 25 22 18 1.093 108.8 -63.1 0.0000 28 O6 OS E 25 22 18 1.413 112.7 172.7 -0.4810 29 O3 OS M 16 6 4 1.421 110.1 173.5 -0.4440 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 4,6-B-D-GALNAC- RESP 0.010 HF/6-31G*//HF/6-31G* 46vB.dat UvB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3050 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 -175.0 0.5440 7 H2 H1 E 6 4 3 1.105 108.8 -58.5 0.0000 8 N2 N B 6 4 3 1.415 110.0 66.7 -0.6860 9 H2N H E 8 6 4 0.957 110.0 26.0 0.2540 10 C2N C B 8 6 4 1.320 124.9 -142.2 0.5860 11 O2N O E 10 8 6 1.246 121.3 5.3 -0.5640 12 CME CG 3 10 8 6 1.495 115.9 -178.4 0.0560 13 H1M HC E 12 10 8 1.090 104.4 115.3 0.0000 14 H2M HC E 12 10 8 1.090 115.5 -141.7 0.0000 15 H3M HC E 12 10 8 1.090 112.5 -29.3 0.0000 16 C3 CG M 6 4 3 1.519 111.1 -172.3 0.1520 17 H3 H1 E 16 6 4 1.101 108.4 -66.0 0.0000 18 O3 OH S 16 6 4 1.421 110.1 173.5 -0.6650 19 H3O HO E 18 16 6 0.976 108.5 -51.3 0.4150 20 C4 CG M 16 6 4 1.528 110.5 53.1 0.2530 21 H4 H1 E 20 16 6 1.100 108.6 -172.8 0.0000 22 C5 CG 3 20 16 6 1.435 110.0 -52.5 0.1360 23 H5 H1 E 22 20 16 1.105 109.1 -66.3 0.0000 24 O5 OS E 22 20 16 1.412 112.9 54.9 -0.4080 25 C6 CG 3 22 20 16 1.517 111.3 174.2 0.3530 26 H61 H1 E 25 22 20 1.092 108.3 56.0 0.0000 27 H62 H1 E 25 22 20 1.093 108.8 -63.1 0.0000 28 O6 OS E 25 22 20 1.413 112.7 172.7 -0.4810 29 O4 OS M 20 16 6 1.430 110.6 66.6 -0.4440 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3,4,6-B-D-GALNAC- RESP 0.010 HF/6-31G*//HF/6-31G* 346vB.dat QvB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3050 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 -175.0 0.5440 7 H2 H1 E 6 4 3 1.105 108.8 -58.5 0.0000 8 N2 N B 6 4 3 1.415 110.0 66.7 -0.6860 9 H2N H E 8 6 4 0.957 110.0 26.0 0.2540 10 C2N C B 8 6 4 1.320 124.9 -142.2 0.5860 11 O2N O E 10 8 6 1.246 121.3 5.3 -0.5640 12 CME CG 3 10 8 6 1.495 115.9 -178.4 0.0560 13 H1M HC E 12 10 8 1.090 104.4 115.3 0.0000 14 H2M HC E 12 10 8 1.090 115.5 -141.7 0.0000 15 H3M HC E 12 10 8 1.090 112.5 -29.3 0.0000 16 C3 CG M 6 4 3 1.519 111.1 -172.3 0.1520 17 H3 H1 E 16 6 4 1.101 108.4 -66.0 0.0000 18 C4 CG 3 16 6 4 1.528 110.5 53.1 0.2530 19 H4 H1 E 18 16 6 1.100 108.6 -172.8 0.0000 20 O4 OS E 18 16 6 1.430 110.6 66.6 -0.4440 21 C5 CG 3 18 16 6 1.435 110.0 -52.5 0.1360 22 H5 H1 E 21 18 16 1.105 109.1 -66.3 0.0000 23 O5 OS E 21 18 16 1.412 112.9 54.9 -0.4080 24 C6 CG 3 21 18 16 1.517 111.3 174.2 0.3530 25 H61 H1 E 24 21 18 1.092 108.3 56.0 0.0000 26 H62 H1 E 24 21 18 1.093 108.8 -63.1 0.0000 27 O6 OS E 24 21 18 1.413 112.7 172.7 -0.4810 28 O3 OS M 16 6 4 1.421 110.1 173.5 -0.4440 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 1-ALPHA-D-GLUCURONIC- RESP 0.010 HF/6-31G*//HF/6-31G* 1za.dat 1ZA INT 0 CORRECT OMIT DU BEG -1.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.421 113.9 60.0 0.3980 6 H1 H2 E 5 4 3 1.102 110.7 -56.2 0.0000 7 C2 CG 3 5 4 3 1.524 107.4 -171.5 0.3260 8 H2 H1 E 7 5 4 1.105 108.8 171.5 0.0000 9 O2 OH S 7 5 4 1.415 106.3 52.4 -0.7320 10 H2O HO E 9 7 5 0.957 110.0 -74.9 0.4060 11 C3 CG 3 7 5 4 1.529 110.3 -67.6 0.3000 12 H3 H1 E 11 7 4 1.101 109.0 65.8 0.0000 13 O3 OH S 11 7 5 1.421 109.9 -173.3 -0.7430 14 H3O HO E 13 11 7 0.976 108.5 -70.1 0.4390 15 C4 CG 3 11 7 5 1.519 110.6 -53.3 0.1930 16 H4 H1 E 15 11 7 1.100 109.6 -68.1 0.0000 17 O4 OH S 15 11 7 1.430 109.6 171.4 -0.6820 18 H4O HO E 17 15 11 0.958 109.2 115.2 0.4220 19 C5 CG 3 15 11 7 1.528 110.1 52.8 0.1870 20 H5 H1 E 19 15 11 1.105 108.8 65.6 0.0000 21 O5 OS E 19 15 11 1.435 110.8 -54.4 -0.5440 22 C6 C B 19 15 11 1.517 113.3 -174.2 0.7980 23 O6A O2 E 22 19 21 1.230 120.0 -59.0 -0.7870 24 O6B O2 E 22 19 21 1.230 120.0 125.0 -0.7870 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE 0-ALPHA-D-GLUCURONIC- RESP 0.010 HF/6-31G*//HF/6-31G* 0za.dat 0ZA INT 0 CORRECT OMIT DU BEG -0.8060 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.3980 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.3260 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.7320 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4060 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.3000 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0000 12 O3 OH S 10 6 4 1.421 109.9 -173.3 -0.7430 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.4390 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.1930 15 H4 H1 E 14 10 6 1.100 109.6 -68.1 0.0000 16 O4 OH S 14 10 6 1.430 109.6 171.4 -0.6820 17 H4O HO E 16 14 10 0.958 109.2 115.2 0.4220 18 C5 CG M 14 10 6 1.528 110.1 52.8 0.1870 19 H5 H1 E 18 14 10 1.105 108.8 65.6 0.0000 20 O5 OS E 18 14 10 1.435 110.8 -54.4 -0.5440 21 C6 C B 18 14 10 1.517 113.3 -174.2 0.7980 22 O6A O2 E 21 18 20 1.230 120.0 -59.0 -0.7870 23 O6B O2 E 21 18 20 1.230 120.0 125.0 -0.7870 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE 2-ALPHA-D-GLUCURONIC- RESP 0.010 HF/6-31G*//HF/6-31G* 2za.dat 2ZA INT 0 CORRECT OMIT DU BEG -1.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.3980 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.3260 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.3000 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0000 10 O3 OH S 8 6 4 1.421 109.9 -173.3 -0.7430 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0.4390 12 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.1930 13 H4 H1 E 12 8 6 1.100 109.6 -68.1 0.0000 14 O4 OH S 12 8 6 1.430 109.6 171.4 -0.6820 15 H4O HO E 14 12 8 0.958 109.2 115.2 0.4220 16 C5 CG 3 12 8 6 1.528 110.1 52.8 0.1870 17 H5 H1 E 16 12 8 1.105 108.8 65.6 0.0000 18 O5 OS E 16 12 8 1.435 110.8 -54.4 -0.5440 19 C6 C B 16 12 8 1.517 113.3 -174.2 0.7980 20 O6A O2 E 19 16 18 1.230 120.0 -59.0 -0.7870 21 O6B O2 E 19 16 18 1.230 120.0 125.0 -0.7870 22 O2 OS M 6 4 3 1.415 106.3 52.4 -0.5200 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE 3-ALPHA-D-GLUCURONIC- RESP 0.010 HF/6-31G*//HF/6-31G* 3za.dat 3ZA INT 0 CORRECT OMIT DU BEG -1.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.3980 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.3260 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.7320 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4060 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.3000 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0000 12 C4 CG 3 10 6 4 1.519 110.6 -53.3 0.1930 13 H4 H1 E 12 10 6 1.100 109.6 -68.1 0.0000 14 O4 OH S 12 10 6 1.430 109.6 171.4 -0.6820 15 H4O HO E 14 12 10 0.958 109.2 115.2 0.4220 16 C5 CG 3 12 10 6 1.528 110.1 52.8 0.1870 17 H5 H1 E 16 12 10 1.105 108.8 65.6 0.0000 18 O5 OS E 16 12 10 1.435 110.8 -54.4 -0.5440 19 C6 C B 16 12 10 1.517 113.3 -174.2 0.7980 20 O6A O2 E 19 16 18 1.230 120.0 -59.0 -0.7870 21 O6B O2 E 19 16 18 1.230 120.0 125.0 -0.7870 22 O3 OS M 10 6 4 1.421 109.9 -173.3 -0.4980 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE 4-ALPHA-D-GLUCURONIC- RESP 0.010 HF/6-31G*//HF/6-31G* 4za.dat 4ZA INT 0 CORRECT OMIT DU BEG -1.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.3980 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.3260 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.7320 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4060 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.3000 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0000 12 O3 OH S 10 6 4 1.421 109.9 -173.3 -0.7430 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.4390 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.1930 15 H4 H1 E 14 10 6 1.100 109.6 -68.1 0.0000 16 C5 CG 3 14 10 6 1.528 110.1 52.8 0.1870 17 H5 H1 E 16 14 10 1.105 108.8 65.6 0.0000 18 O5 OS E 16 14 10 1.435 110.8 -54.4 -0.5440 19 C6 C B 16 14 10 1.517 113.3 -174.2 0.7980 20 O6A O2 E 19 16 18 1.230 120.0 -59.0 -0.7870 21 O6B O2 E 19 16 18 1.230 120.0 125.0 -0.7870 22 O4 OS M 14 10 6 1.430 109.6 171.4 -0.4540 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE 2,3-ALPHA-D-GLUCURONIC- RESP 0.010 HF/6-31G*//HF/6-31G* 23za.dat ZZA INT 0 CORRECT OMIT DU BEG -1.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.3980 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.3260 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.3000 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0000 10 O3 OS E 8 6 4 1.421 109.9 -173.3 -0.4980 11 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.1930 12 H4 H1 E 11 8 6 1.100 109.6 -68.1 0.0000 13 O4 OH S 11 8 6 1.430 109.6 171.4 -0.6820 14 H4O HO E 13 11 8 0.958 109.2 115.2 0.4220 15 C5 CG 3 11 8 6 1.528 110.1 52.8 0.1870 16 H5 H1 E 15 11 8 1.105 108.8 65.6 0.0000 17 O5 OS E 15 11 8 1.435 110.8 -54.4 -0.5440 18 C6 C B 15 11 8 1.517 113.3 -174.2 0.7980 19 O6A O2 E 18 15 17 1.230 120.0 -59.0 -0.7870 20 O6B O2 E 18 15 17 1.230 120.0 125.0 -0.7870 21 O2 OS M 6 4 3 1.415 106.3 52.4 -0.5200 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE 2,4-ALPHA-D-GLUCURONIC- RESP 0.010 HF/6-31G*//HF/6-31G* 24za.dat YZA INT 0 CORRECT OMIT DU BEG -1.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.3980 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.3260 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.3000 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0000 10 O3 OH S 8 6 4 1.421 109.9 -173.3 -0.7430 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0.4390 12 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.1930 13 H4 H1 E 12 8 6 1.100 109.6 -68.1 0.0000 14 O4 OS E 12 8 6 1.430 109.6 171.4 -0.4540 15 C5 CG 3 12 8 6 1.528 110.1 52.8 0.1870 16 H5 H1 E 15 12 8 1.105 108.8 65.6 0.0000 17 O5 OS E 15 12 8 1.435 110.8 -54.4 -0.5440 18 C6 C B 15 12 8 1.517 113.3 -174.2 0.7980 19 O6A O2 E 18 15 17 1.230 120.0 -59.0 -0.7870 20 O6B O2 E 18 15 17 1.230 120.0 125.0 -0.7870 21 O2 OS M 6 4 3 1.415 106.3 52.4 -0.5200 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE 3,4-ALPHA-D-GLUCURONIC- RESP 0.010 HF/6-31G*//HF/6-31G* 34za.dat WZA INT 0 CORRECT OMIT DU BEG -1.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.3980 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.3260 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.7320 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4060 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.3000 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0000 12 C4 CG 3 10 6 4 1.519 110.6 -53.3 0.1930 13 H4 H1 E 12 10 6 1.100 109.6 -68.1 0.0000 14 O4 OS E 12 10 6 1.430 109.6 171.4 -0.4540 15 C5 CG 3 12 10 6 1.528 110.1 52.8 0.1870 16 H5 H1 E 15 12 10 1.105 108.8 65.6 0.0000 17 O5 OS E 15 12 10 1.435 110.8 -54.4 -0.5440 18 C6 C B 15 12 10 1.517 113.3 -174.2 0.7980 19 O6A O2 E 18 15 17 1.230 120.0 -59.0 -0.7870 20 O6B O2 E 18 15 17 1.230 120.0 125.0 -0.7870 21 O3 OS M 10 6 4 1.421 109.9 -173.3 -0.4980 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE 2,3,4-ALPHA-D-GLUCURONIC- RESP 0.010 HF/6-31G*//HF/6-31G* 234za.dat TZA INT 0 CORRECT OMIT DU BEG -1.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.3980 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.3260 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.3000 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0000 10 O3 OS E 8 6 4 1.421 109.9 -173.3 -0.4980 11 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.1930 12 H4 H1 E 11 8 6 1.100 109.6 -68.1 0.0000 13 O4 OS E 11 8 6 1.430 109.6 171.4 -0.4540 14 C5 CG 3 11 8 6 1.528 110.1 52.8 0.1870 15 H5 H1 E 14 11 8 1.105 108.8 65.6 0.0000 16 O5 OS E 14 11 8 1.435 110.8 -54.4 -0.5440 17 C6 C B 14 11 8 1.517 113.3 -174.2 0.7980 18 O6A O2 E 17 14 16 1.230 120.0 -59.0 -0.7870 19 O6B O2 E 17 14 16 1.230 120.0 125.0 -0.7870 20 O2 OS M 6 4 3 1.415 106.3 52.4 -0.5200 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE 1-[BETA-D-GLUCURONIC-] RESP 0.010 HF/6-31G*//HF/6-31G* 1zb.dat 1ZB INT 0 CORRECT OMIT DU BEG -1.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.421 113.3 180.0 0.2510 6 H1 H2 E 5 4 3 1.102 111.6 56.2 0.0000 7 O5 OS 3 5 4 3 1.412 112.9 -68.7 -0.4130 8 C5 CG 3 7 5 4 1.435 114.3 -179.7 0.0750 9 H5 H1 E 8 7 5 1.105 109.1 -60.7 0.0000 10 C6 C B 8 7 5 1.517 106.6 -177.2 0.8930 11 O6A O2 E 10 8 7 1.230 120.0 59.0 -0.8180 12 O6B O2 E 10 8 7 1.230 120.0 -125.0 -0.8180 13 C4 CG 3 8 7 5 1.528 110.8 59.1 0.2670 14 H4 H1 E 13 8 7 1.100 109.8 66.4 0.0000 15 O4 OH S 13 8 7 1.430 107.9 -174.0 -0.7330 16 H4O HO E 15 13 8 0.958 109.2 -139.6 0.4290 17 C3 CG 3 13 8 7 1.519 110.1 -54.4 0.2660 18 H3 H1 E 17 13 8 1.101 108.4 -66.7 0.0000 19 O3 OH S 17 13 8 1.421 108.7 173.5 -0.7010 20 H3O HO E 19 17 13 0.976 108.5 51.3 0.4030 21 C2 CG 3 17 13 8 1.529 110.6 52.8 0.4110 22 H2 H1 E 21 17 13 1.105 104.4 63.4 0.0000 23 O2 OH S 21 17 13 1.415 109.5 -174.5 -0.7400 24 H2O HO E 23 21 17 0.957 110.0 -149.4 0.4220 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE 0-[BETA-D-GLUCURONIC-] RESP 0.010 HF/6-31G*//HF/6-31G* 0zb.dat 0ZB INT 0 CORRECT OMIT DU BEG -0.8060 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.2510 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4130 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.0750 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 C B 7 6 4 1.517 106.6 -177.2 0.8930 10 O6A O2 E 9 7 6 1.230 120.0 59.0 -0.8180 11 O6B O2 E 9 7 6 1.230 120.0 -125.0 -0.8180 12 C4 CG M 7 6 4 1.528 110.8 59.1 0.2670 13 H4 H1 E 12 7 6 1.100 109.8 66.4 0.0000 14 O4 OH S 12 7 6 1.430 107.9 -174.0 -0.7330 15 H4O HO E 14 12 7 0.958 109.2 -139.6 0.4290 16 C3 CG M 12 7 6 1.519 110.1 -54.4 0.2660 17 H3 H1 E 16 12 7 1.101 108.4 -66.7 0.0000 18 O3 OH S 16 12 7 1.421 108.7 173.5 -0.7010 19 H3O HO E 18 16 12 0.976 108.5 51.3 0.4030 20 C2 CG M 16 12 7 1.529 110.6 52.8 0.4110 21 H2 H1 E 20 16 12 1.105 104.4 63.4 0.0000 22 O2 OH S 20 16 12 1.415 109.5 -174.5 -0.7400 23 H2O HO E 22 20 16 0.957 110.0 -149.4 0.4220 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE 4-[BETA-D-GLUCURONIC-] RESP 0.010 HF/6-31G*//HF/6-31G* 4zb.dat 4ZB INT 0 CORRECT OMIT DU BEG -1.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.2510 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4130 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.0750 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 C B 7 6 4 1.517 106.6 -177.2 0.8930 10 O6A O2 E 9 7 6 1.230 120.0 59.0 -0.8180 11 O6B O2 E 9 7 6 1.230 120.0 -125.0 -0.8180 12 C4 CG M 7 6 4 1.528 110.8 59.1 0.2670 13 H4 H1 E 12 7 6 1.100 109.8 66.4 0.0000 14 C3 CG 3 12 7 6 1.519 110.1 -54.4 0.2660 15 H3 H1 E 14 12 7 1.101 108.4 -66.7 0.0000 16 O3 OH S 14 12 7 1.421 108.7 173.5 -0.7010 17 H3O HO E 16 14 12 0.976 108.5 51.3 0.4030 18 C2 CG B 14 12 7 1.529 110.6 52.8 0.4110 19 H2 H1 E 18 14 12 1.105 104.4 63.4 0.0000 20 O2 OH S 18 14 12 1.415 109.5 -174.5 -0.7400 21 H2O HO E 20 18 14 0.957 110.0 -149.4 0.4220 22 O4 OS M 12 7 6 1.430 107.9 -174.0 -0.4980 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE 3-[BETA-D-GLUCURONIC-] RESP 0.010 HF/6-31G*//HF/6-31G* 3zb.dat 3ZB INT 0 CORRECT OMIT DU BEG -1.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.2510 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4130 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.0750 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 C B 7 6 4 1.517 106.6 -177.2 0.8930 10 O6A O2 E 9 7 6 1.230 120.0 59.0 -0.8180 11 O6B O2 E 9 7 6 1.230 120.0 -125.0 -0.8180 12 C4 CG M 7 6 4 1.528 110.8 59.1 0.2670 13 H4 H1 E 12 7 6 1.100 109.8 66.4 0.0000 14 O4 OH S 12 7 6 1.430 107.9 -174.0 -0.7330 15 H4O HO E 14 12 7 0.958 109.2 -139.6 0.4290 16 C3 CG M 12 7 6 1.519 110.1 -54.4 0.2660 17 H3 H1 E 16 12 7 1.101 108.4 -66.7 0.0000 18 C2 CG B 16 12 7 1.529 110.6 52.8 0.4110 19 H2 H1 E 18 16 12 1.105 104.4 63.4 0.0000 20 O2 OH S 18 16 12 1.415 109.5 -174.5 -0.7400 21 H2O HO E 20 18 16 0.957 110.0 -149.4 0.4220 22 O3 OS M 16 12 7 1.421 108.7 173.5 -0.4920 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE 2-[BETA-D-GLUCURONIC-] RESP 0.010 HF/6-31G*//HF/6-31G* 2zb.dat 2ZB INT 0 CORRECT OMIT DU BEG -1.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.2510 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4130 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.0750 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 C B 7 6 4 1.517 106.6 -177.2 0.8930 10 O6A O2 E 9 7 6 1.230 120.0 59.0 -0.8180 11 O6B O2 E 9 7 6 1.230 120.0 -125.0 -0.8180 12 C4 CG M 7 6 4 1.528 110.8 59.1 0.2670 13 H4 H1 E 12 7 6 1.100 109.8 66.4 0.0000 14 O4 OH S 12 7 6 1.430 107.9 -174.0 -0.7330 15 H4O HO E 14 12 7 0.958 109.2 -139.6 0.4290 16 C3 CG M 12 7 6 1.519 110.1 -54.4 0.2660 17 H3 H1 E 16 12 7 1.101 108.4 -66.7 0.0000 18 O3 OH S 16 12 7 1.421 108.7 173.5 -0.7010 19 H3O HO E 18 16 12 0.976 108.5 51.3 0.4030 20 C2 CG M 16 12 7 1.529 110.6 52.8 0.4110 21 H2 H1 E 20 16 12 1.105 104.4 63.4 0.0000 22 O2 OS M 20 16 12 1.415 109.5 -174.5 -0.5120 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE 3,4-[BETA-D-GLUCURONIC-] RESP 0.010 HF/6-31G*//HF/6-31G* 34zb.dat WZB INT 0 CORRECT OMIT DU BEG -1.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.2510 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4130 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.0750 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 C B 7 6 4 1.517 106.6 -177.2 0.8930 10 O6A O2 E 9 7 6 1.230 120.0 59.0 -0.8180 11 O6B O2 E 9 7 6 1.230 120.0 -125.0 -0.8180 12 C4 CG M 7 6 4 1.528 110.8 59.1 0.2670 13 H4 H1 E 12 7 6 1.100 109.8 66.4 0.0000 14 C3 CG 3 12 7 6 1.519 110.1 -54.4 0.2660 15 H3 H1 E 14 12 7 1.101 108.4 -66.7 0.0000 16 O3 OS E 14 12 7 1.421 108.7 173.5 -0.4920 17 C2 CG B 14 12 7 1.529 110.6 52.8 0.4110 18 H2 H1 E 17 14 12 1.105 104.4 63.4 0.0000 19 O2 OH S 17 14 12 1.415 109.5 -174.5 -0.7400 20 H2O HO E 19 17 14 0.957 110.0 -149.4 0.4220 21 O4 OS M 12 7 6 1.430 107.9 -174.0 -0.4980 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE 2,4-[BETA-D-GLUCURONIC-] RESP 0.010 HF/6-31G*//HF/6-31G* 24zb.dat YZB INT 0 CORRECT OMIT DU BEG -1.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.2510 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4130 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.0750 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 C B 7 6 4 1.517 106.6 -177.2 0.8930 10 O6A O2 E 9 7 6 1.230 120.0 59.0 -0.8180 11 O6B O2 E 9 7 6 1.230 120.0 -125.0 -0.8180 12 C4 CG M 7 6 4 1.528 110.8 59.1 0.2670 13 H4 H1 E 12 7 6 1.100 109.8 66.4 0.0000 14 C3 CG 3 12 7 6 1.519 110.1 -54.4 0.2660 15 H3 H1 E 14 12 7 1.101 108.4 -66.7 0.0000 16 O3 OH S 14 12 7 1.421 108.7 173.5 -0.7010 17 H3O HO E 16 14 12 0.976 108.5 51.3 0.4030 18 C2 CG B 14 12 7 1.529 110.6 52.8 0.4110 19 H2 H1 E 18 14 12 1.105 104.4 63.4 0.0000 20 O2 OS E 18 14 12 1.415 109.5 -174.5 -0.5120 21 O4 OS M 12 7 6 1.430 107.9 -174.0 -0.4980 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE 2,3-[BETA-D-GLUCURONIC-] RESP 0.010 HF/6-31G*//HF/6-31G* 23zb.dat ZZB INT 0 CORRECT OMIT DU BEG -1.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.2510 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4130 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.0750 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 C B 7 6 4 1.517 106.6 -177.2 0.8930 10 O6A O2 E 9 7 6 1.230 120.0 59.0 -0.8180 11 O6B O2 E 9 7 6 1.230 120.0 -125.0 -0.8180 12 C4 CG M 7 6 4 1.528 110.8 59.1 0.2670 13 H4 H1 E 12 7 6 1.100 109.8 66.4 0.0000 14 O4 OH S 12 7 6 1.430 107.9 -174.0 -0.7330 15 H4O HO E 14 12 7 0.958 109.2 -139.6 0.4290 16 C3 CG M 12 7 6 1.519 110.1 -54.4 0.2660 17 H3 H1 E 16 12 7 1.101 108.4 -66.7 0.0000 18 C2 CG B 16 12 7 1.529 110.6 52.8 0.4110 19 H2 H1 E 18 16 12 1.105 104.4 63.4 0.0000 20 O2 OS E 18 16 12 1.415 109.5 -174.5 -0.5120 21 O3 OS M 16 12 7 1.421 108.7 173.5 -0.4920 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE 2,3,4-[BETA-D-GLUCURONIC-] RESP 0.010 HF/6-31G*//HF/6-31G* 234zb.dat TZB INT 0 CORRECT OMIT DU BEG -1.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.2510 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4130 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.0750 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 C B 7 6 4 1.517 106.6 -177.2 0.8930 10 O6A O2 E 9 7 6 1.230 120.0 59.0 -0.8180 11 O6B O2 E 9 7 6 1.230 120.0 -125.0 -0.8180 12 C4 CG M 7 6 4 1.528 110.8 59.1 0.2670 13 H4 H1 E 12 7 6 1.100 109.8 66.4 0.0000 14 C3 CG 3 12 7 6 1.519 110.1 -54.4 0.2660 15 H3 H1 E 14 12 7 1.101 108.4 -66.7 0.0000 16 O3 OS E 14 12 7 1.421 108.7 173.5 -0.4920 17 C2 CG B 14 12 7 1.529 110.6 52.8 0.4110 18 H2 H1 E 17 14 12 1.105 104.4 63.4 0.0000 19 O2 OS E 17 14 12 1.415 109.5 -174.5 -0.5120 20 O4 OS M 12 7 6 1.430 107.9 -174.0 -0.4980 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE 1-ALPHA-L-GLUCURONIC- RESP 0.010 HF/6-31G*//HF/6-31G* 1zA.dat 1zA INT 0 CORRECT OMIT DU BEG -0.8060 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.522 109.5 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG M 4 3 2 1.422 113.9 -60.0 0.3980 6 H1 H2 E 5 4 3 1.102 110.7 56.2 0.0000 7 O5 OS M 5 4 3 1.435 110.8 -66.3 -0.5440 8 C5 CG M 7 5 4 1.528 114.3 -59.5 0.1870 9 H5 H1 E 8 7 5 1.105 109.1 60.8 0.0000 10 C6 C B 8 7 5 1.517 106.7 177.2 0.7980 11 O6A O2 E 10 8 7 1.230 120.0 -2.8 -0.7870 12 O6B O2 E 10 8 7 1.230 120.0 -178.8 -0.7870 13 C4 CG M 8 7 5 1.519 110.6 -59.0 0.1930 14 H4 H1 E 13 8 7 1.100 109.6 -66.4 0.0000 15 O4 OH S 13 8 7 1.430 109.6 174.0 -0.6820 16 H4O HO E 15 13 8 0.958 109.2 -115.2 0.4220 17 C3 CG M 13 8 7 1.529 110.3 54.4 0.3000 18 H3 H1 E 17 13 8 1.101 109.0 67.3 0.0000 19 O3 OH S 17 13 8 1.421 106.9 -173.5 -0.7430 20 H3O HO E 19 17 13 0.976 108.5 70.1 0.4390 21 C2 CG B 17 13 8 1.524 111.6 -53.4 0.3260 22 H2 H1 E 21 17 13 1.105 110.2 -65.2 0.0000 23 O2 OH S 21 17 13 1.415 110.7 172.2 -0.7320 24 H2O HO E 23 21 17 0.957 110.0 74.9 0.4060 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE ALPHA-L-GLUCURONIC- RESP 0.010 HF/6-31G*//HF/6-31G* 0zA.dat 0zA INT 0 CORRECT OMIT DU BEG -0.8060 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.522 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.422 113.9 180.0 0.3980 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -66.3 -0.5440 7 C5 CG M 6 4 3 1.528 114.3 -59.5 0.1870 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 C B 7 6 4 1.517 106.7 177.2 0.7980 10 O6A O2 E 9 7 6 1.230 120.0 -2.8 -0.7870 11 O6B O2 E 9 7 6 1.230 120.0 -178.8 -0.7870 12 C4 CG M 7 6 4 1.519 110.6 -59.0 0.1930 13 H4 H1 E 12 7 6 1.100 109.6 -66.4 0.0000 14 O4 OH S 12 7 6 1.430 109.6 174.0 -0.6820 15 H4O HO E 14 12 7 0.958 109.2 -115.2 0.4220 16 C3 CG M 12 7 6 1.529 110.3 54.4 0.3000 17 H3 H1 E 16 12 7 1.101 109.0 67.3 0.0000 18 O3 OH S 16 12 7 1.421 106.9 -173.5 -0.7430 19 H3O HO E 18 16 12 0.976 108.5 70.1 0.4390 20 C2 CG B 16 12 7 1.524 111.6 -53.4 0.3260 21 H2 H1 E 20 16 12 1.105 110.2 -65.2 0.0000 22 O2 OH S 20 16 12 1.415 110.7 172.2 -0.7320 23 H2O HO E 22 20 16 0.957 110.0 74.9 0.4060 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE 4-ALPHA-L-GLUCURONIC- RESP 0.010 HF/6-31G*//HF/6-31G* 4zA.dat 4zA INT 0 CORRECT OMIT DU BEG -1.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.522 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.422 113.9 180.0 0.3980 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -66.3 -0.5440 7 C5 CG M 6 4 3 1.528 114.3 -59.5 0.1870 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 C B 7 6 4 1.517 106.7 177.2 0.7980 10 O6A O2 E 9 7 6 1.230 120.0 -2.8 -0.7870 11 O6B O2 E 9 7 6 1.230 120.0 -178.8 -0.7870 12 C4 CG M 7 6 4 1.519 110.6 -59.0 0.1930 13 H4 H1 E 12 7 6 1.100 109.6 -66.4 0.0000 14 C3 CG 3 12 7 6 1.529 110.3 54.4 0.3000 15 H3 H1 E 14 12 7 1.101 109.0 67.3 0.0000 16 O3 OH S 14 12 7 1.421 106.9 -173.5 -0.7430 17 H3O HO E 16 14 12 0.976 108.5 70.1 0.4390 18 C2 CG B 14 12 7 1.524 111.6 -53.4 0.3260 19 H2 H1 E 18 14 12 1.105 110.2 -65.2 0.0000 20 O2 OH S 18 14 12 1.415 110.7 172.2 -0.7320 21 H2O HO E 20 18 14 0.957 110.0 74.9 0.4060 22 O4 OS M 12 7 6 1.430 109.6 174.0 -0.4540 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE 3-ALPHA-L-GLUCURONIC- RESP 0.010 HF/6-31G*//HF/6-31G* 3zA.dat 3zA INT 0 CORRECT OMIT DU BEG -1.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.522 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.422 113.9 180.0 0.3980 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -66.3 -0.5440 7 C5 CG M 6 4 3 1.528 114.3 -59.5 0.1870 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 C B 7 6 4 1.517 106.7 177.2 0.7980 10 O6A O2 E 9 7 6 1.230 120.0 -2.8 -0.7870 11 O6B O2 E 9 7 6 1.230 120.0 -178.8 -0.7870 12 C4 CG M 7 6 4 1.519 110.6 -59.0 0.1930 13 H4 H1 E 12 7 6 1.100 109.6 -66.4 0.0000 14 O4 OH S 12 7 6 1.430 109.6 174.0 -0.6820 15 H4O HO E 14 12 7 0.958 109.2 -115.2 0.4220 16 C3 CG M 12 7 6 1.529 110.3 54.4 0.3000 17 H3 H1 E 16 12 7 1.101 109.0 67.3 0.0000 18 C2 CG B 16 12 7 1.524 111.6 -53.4 0.3260 19 H2 H1 E 18 16 12 1.105 110.2 -65.2 0.0000 20 O2 OH S 18 16 12 1.415 110.7 172.2 -0.7320 21 H2O HO E 20 18 16 0.957 110.0 74.9 0.4060 22 O3 OS M 16 12 7 1.421 106.9 -173.5 -0.4980 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE 2-ALPHA-L-GLUCURONIC- RESP 0.010 HF/6-31G*//HF/6-31G* 2zA.dat 2zA INT 0 CORRECT OMIT DU BEG -1.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.522 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.422 113.9 180.0 0.3980 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -66.3 -0.5440 7 C5 CG M 6 4 3 1.528 114.3 -59.5 0.1870 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 C B 7 6 4 1.517 106.7 177.2 0.7980 10 O6A O2 E 9 7 6 1.230 120.0 -2.8 -0.7870 11 O6B O2 E 9 7 6 1.230 120.0 -178.8 -0.7870 12 C4 CG M 7 6 4 1.519 110.6 -59.0 0.1930 13 H4 H1 E 12 7 6 1.100 109.6 -66.4 0.0000 14 O4 OH S 12 7 6 1.430 109.6 174.0 -0.6820 15 H4O HO E 14 12 7 0.958 109.2 -115.2 0.4220 16 C3 CG M 12 7 6 1.529 110.3 54.4 0.3000 17 H3 H1 E 16 12 7 1.101 109.0 67.3 0.0000 18 O3 OH S 16 12 7 1.421 106.9 -173.5 -0.7430 19 H3O HO E 18 16 12 0.976 108.5 70.1 0.4390 20 C2 CG B 16 12 7 1.524 111.6 -53.4 0.3260 21 H2 H1 E 20 16 12 1.105 110.2 -65.2 0.0000 22 O2 OS M 20 16 12 1.415 110.7 172.2 -0.5200 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE 3,4-ALPHA-L-GLUCURONIC- RESP 0.010 HF/6-31G*//HF/6-31G* 34zA.dat WzA INT 0 CORRECT OMIT DU BEG -1.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.522 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.422 113.9 180.0 0.3980 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -66.3 -0.5440 7 C5 CG M 6 4 3 1.528 114.3 -59.5 0.1870 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 C B 7 6 4 1.517 106.7 177.2 0.7980 10 O6A O2 E 9 7 6 1.230 120.0 -2.8 -0.7870 11 O6B O2 E 9 7 6 1.230 120.0 -178.8 -0.7870 12 C4 CG M 7 6 4 1.519 110.6 -59.0 0.1930 13 H4 H1 E 12 7 6 1.100 109.6 -66.4 0.0000 14 C3 CG 3 12 7 6 1.529 110.3 54.4 0.3000 15 H3 H1 E 14 12 7 1.101 109.0 67.3 0.0000 16 O3 OS E 14 12 7 1.421 106.9 -173.5 -0.4980 17 C2 CG B 14 12 7 1.524 111.6 -53.4 0.3260 18 H2 H1 E 17 14 12 1.105 110.2 -65.2 0.0000 19 O2 OH S 17 14 12 1.415 110.7 172.2 -0.7320 20 H2O HO E 19 17 14 0.957 110.0 74.9 0.4060 21 O4 OS M 12 7 6 1.430 109.6 174.0 -0.4540 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE 2,4-ALPHA-L-GLUCURONIC- RESP 0.010 HF/6-31G*//HF/6-31G* 24zA.dat YzA INT 0 CORRECT OMIT DU BEG -1.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.522 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.422 113.9 180.0 0.3980 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -66.3 -0.5440 7 C5 CG M 6 4 3 1.528 114.3 -59.5 0.1870 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 C B 7 6 4 1.517 106.7 177.2 0.7980 10 O6A O2 E 9 7 6 1.230 120.0 -2.8 -0.7870 11 O6B O2 E 9 7 6 1.230 120.0 -178.8 -0.7870 12 C4 CG M 7 6 4 1.519 110.6 -59.0 0.1930 13 H4 H1 E 12 7 6 1.100 109.6 -66.4 0.0000 14 C3 CG 3 12 7 6 1.529 110.3 54.4 0.3000 15 H3 H1 E 14 12 7 1.101 109.0 67.3 0.0000 16 O3 OH S 14 12 7 1.421 106.9 -173.5 -0.7430 17 H3O HO E 16 14 12 0.976 108.5 70.1 0.4390 18 C2 CG B 14 12 7 1.524 111.6 -53.4 0.3260 19 H2 H1 E 18 14 12 1.105 110.2 -65.2 0.0000 20 O2 OS E 18 14 12 1.415 110.7 172.2 -0.5200 21 O4 OS M 12 7 6 1.430 109.6 174.0 -0.4540 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE 2,3-ALPHA-L-GLUCURONIC- RESP 0.010 HF/6-31G*//HF/6-31G* 23zA.dat ZzA INT 0 CORRECT OMIT DU BEG -1.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.522 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.422 113.9 180.0 0.3980 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -66.3 -0.5440 7 C5 CG M 6 4 3 1.528 114.3 -59.5 0.1870 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 C B 7 6 4 1.517 106.7 177.2 0.7980 10 O6A O2 E 9 7 6 1.230 120.0 -2.8 -0.7870 11 O6B O2 E 9 7 6 1.230 120.0 -178.8 -0.7870 12 C4 CG M 7 6 4 1.519 110.6 -59.0 0.1930 13 H4 H1 E 12 7 6 1.100 109.6 -66.4 0.0000 14 O4 OH S 12 7 6 1.430 109.6 174.0 -0.6820 15 H4O HO E 14 12 7 0.958 109.2 -115.2 0.4220 16 C3 CG M 12 7 6 1.529 110.3 54.4 0.3000 17 H3 H1 E 16 12 7 1.101 109.0 67.3 0.0000 18 C2 CG B 16 12 7 1.524 111.6 -53.4 0.3260 19 H2 H1 E 18 16 12 1.105 110.2 -65.2 0.0000 20 O2 OS E 18 16 12 1.415 110.7 172.2 -0.5200 21 O3 OS M 16 12 7 1.421 106.9 -173.5 -0.4980 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE 2,3,4-ALPHA-L-GLUCURONIC- RESP 0.010 HF/6-31G*//HF/6-31G* 234zA.dat TzA INT 0 CORRECT OMIT DU BEG -1.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.522 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.422 113.9 180.0 0.3980 5 H1 H2 E 4 3 2 1.102 110.7 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -66.3 -0.5440 7 C5 CG M 6 4 3 1.528 114.3 -59.5 0.1870 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 C B 7 6 4 1.517 106.7 177.2 0.7980 10 O6A O2 E 9 7 6 1.230 120.0 -2.8 -0.7870 11 O6B O2 E 9 7 6 1.230 120.0 -178.8 -0.7870 12 C4 CG M 7 6 4 1.519 110.6 -59.0 0.1930 13 H4 H1 E 12 7 6 1.100 109.6 -66.4 0.0000 14 C3 CG 3 12 7 6 1.529 110.3 54.4 0.3000 15 H3 H1 E 14 12 7 1.101 109.0 67.3 0.0000 16 O3 OS E 14 12 7 1.421 106.9 -173.5 -0.4980 17 C2 CG B 14 12 7 1.524 111.6 -53.4 0.3260 18 H2 H1 E 17 14 12 1.105 110.2 -65.2 0.0000 19 O2 OS E 17 14 12 1.415 110.7 172.2 -0.5200 20 O4 OS M 12 7 6 1.430 109.6 174.0 -0.4540 LOOP C2 C1 IMPROPER C5 O6A C6 O6B DONE 1-[BETA-L-GLUCURONIC-] RESP 0.010 HF/6-31G*//HF/6-31G* 1zB.dat 1zB INT 0 CORRECT OMIT DU BEG -0.8060 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.421 113.3 60.0 0.2510 6 H1 H2 E 5 4 3 1.102 111.6 -56.2 0.0000 7 C2 CG 3 5 4 3 1.529 110.6 -175.5 0.4110 8 H2 H1 E 7 5 4 1.105 108.8 -59.2 0.0000 9 O2 OH S 7 5 4 1.415 109.5 66.0 -0.7400 10 H2O HO E 9 7 5 0.957 110.0 149.4 0.4220 11 C3 CG 3 7 5 4 1.519 110.1 -173.1 0.2660 12 H3 H1 E 11 7 5 1.101 108.4 -65.8 0.0000 13 O3 OH S 11 7 5 1.421 108.7 173.5 -0.7010 14 H3O HO E 13 11 7 0.976 108.5 -51.3 0.4030 15 C4 CG 3 11 7 5 1.528 110.8 53.3 0.2670 16 H4 H1 E 15 11 7 1.100 109.8 68.1 0.0000 17 O4 OH S 15 11 7 1.430 109.6 -171.3 -0.7330 18 H4O HO E 17 15 11 0.958 109.2 139.6 0.4290 19 C5 CG 3 15 11 7 1.435 110.0 -52.7 0.0750 20 H5 H1 E 19 15 11 1.105 109.1 -66.3 0.0000 21 O5 OS E 19 15 11 1.412 112.0 54.9 -0.4130 22 C6 C B 19 15 11 1.517 111.3 174.1 0.8930 23 O6A O2 E 22 19 15 1.230 120.0 2.9 -0.8180 24 O6B O2 E 22 19 15 1.230 120.0 179.0 -0.8180 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE [BETA-L-GLUCURONIC-] RESP 0.010 HF/6-31G*//HF/6-31G* 0zB.dat 0zB INT 0 CORRECT OMIT DU BEG -0.8060 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.2510 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 -175.5 0.4110 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 O2 OH S 6 4 3 1.415 109.5 66.0 -0.7400 9 H2O HO E 8 6 4 0.957 110.0 149.4 0.4220 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2660 11 H3 H1 E 10 6 4 1.101 108.4 -65.8 0.0000 12 O3 OH S 10 6 4 1.421 108.7 173.5 -0.7010 13 H3O HO E 12 10 6 0.976 108.5 -51.3 0.4030 14 C4 CG M 10 6 4 1.528 110.8 53.3 0.2670 15 H4 H1 E 14 10 6 1.100 109.8 68.1 0.0000 16 O4 OH S 14 10 6 1.430 109.6 -171.3 -0.7330 17 H4O HO E 16 14 10 0.958 109.2 139.6 0.4290 18 C5 CG M 14 10 6 1.435 110.0 -52.7 0.0750 19 H5 H1 E 18 14 10 1.105 109.1 -66.3 0.0000 20 O5 OS E 18 14 10 1.412 112.0 54.9 -0.4130 21 C6 C B 18 14 10 1.517 111.3 174.1 0.8930 22 O6A O2 E 21 18 14 1.230 120.0 2.9 -0.8180 23 O6B O2 E 21 18 14 1.230 120.0 179.0 -0.8180 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE 2-[BETA-L-GLUCURONIC-] RESP 0.010 HF/6-31G*//HF/6-31G* 2zB.dat 2zB INT 0 CORRECT OMIT DU BEG -1.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.2510 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 -175.5 0.4110 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2660 9 H3 H1 E 8 6 4 1.101 108.4 -65.8 0.0000 10 O3 OH S 8 6 4 1.421 108.7 173.5 -0.7010 11 H3O HO E 10 8 6 0.976 108.5 -51.3 0.4030 12 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2670 13 H4 H1 E 12 8 6 1.100 109.8 68.1 0.0000 14 O4 OH S 12 8 6 1.430 109.6 -171.3 -0.7330 15 H4O HO E 14 12 8 0.958 109.2 139.6 0.4290 16 C5 CG 3 12 8 6 1.435 110.0 -52.7 0.0750 17 H5 H1 E 16 12 8 1.105 109.1 -66.3 0.0000 18 O5 OS E 16 12 8 1.412 112.0 54.9 -0.4130 19 C6 C B 16 12 8 1.517 111.3 174.1 0.8930 20 O6A O2 E 19 16 12 1.230 120.0 2.9 -0.8180 21 O6B O2 E 19 16 12 1.230 120.0 179.0 -0.8180 22 O2 OS M 6 4 3 1.415 109.5 66.0 -0.5120 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE 3-[BETA-L-GLUCURONIC-] RESP 0.010 HF/6-31G*//HF/6-31G* 3zB.dat 3zB INT 0 CORRECT OMIT DU BEG -1.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.2510 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 -175.5 0.4110 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 O2 OH S 6 4 3 1.415 109.5 66.0 -0.7400 9 H2O HO E 8 6 4 0.957 110.0 149.4 0.4220 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2660 11 H3 H1 E 10 6 4 1.101 108.4 -65.8 0.0000 12 C4 CG 3 10 6 4 1.528 110.8 53.3 0.2670 13 H4 H1 E 12 10 6 1.100 109.8 68.1 0.0000 14 O4 OH S 12 10 6 1.430 109.6 -171.3 -0.7330 15 H4O HO E 14 12 10 0.958 109.2 139.6 0.4290 16 C5 CG 3 12 10 6 1.435 110.0 -52.7 0.0750 17 H5 H1 E 16 12 10 1.105 109.1 -66.3 0.0000 18 O5 OS E 16 12 10 1.412 112.0 54.9 -0.4130 19 C6 C B 16 12 10 1.517 111.3 174.1 0.8930 20 O6A O2 E 19 16 12 1.230 120.0 2.9 -0.8180 21 O6B O2 E 19 16 12 1.230 120.0 179.0 -0.8180 22 O3 OS M 10 6 4 1.421 108.7 173.5 -0.4920 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE 4-[BETA-L-GLUCURONIC-] RESP 0.010 HF/6-31G*//HF/6-31G* 4zB.dat 4zB INT 0 CORRECT OMIT DU BEG -1.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.2510 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 -175.5 0.4110 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 O2 OH S 6 4 3 1.415 109.5 66.0 -0.7400 9 H2O HO E 8 6 4 0.957 110.0 149.4 0.4220 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2660 11 H3 H1 E 10 6 4 1.101 108.4 -65.8 0.0000 12 O3 OH S 10 6 4 1.421 108.7 173.5 -0.7010 13 H3O HO E 12 10 6 0.976 108.5 -51.3 0.4030 14 C4 CG M 10 6 4 1.528 110.8 53.3 0.2670 15 H4 H1 E 14 10 6 1.100 109.8 68.1 0.0000 16 C5 CG 3 14 10 6 1.435 110.0 -52.7 0.0750 17 H5 H1 E 16 14 10 1.105 109.1 -66.3 0.0000 18 O5 OS E 16 14 10 1.412 112.0 54.9 -0.4130 19 C6 C B 16 14 10 1.517 111.3 174.1 0.8930 20 O6A O2 E 19 16 14 1.230 120.0 2.9 -0.8180 21 O6B O2 E 19 16 14 1.230 120.0 179.0 -0.8180 22 O4 OS M 14 10 6 1.430 109.6 -171.3 -0.4980 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE 2,3-[BETA-L-GLUCURONIC-] RESP 0.010 HF/6-31G*//HF/6-31G* 23zB.dat ZzB INT 0 CORRECT OMIT DU BEG -1.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.2510 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 -175.5 0.4110 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2660 9 H3 H1 E 8 6 4 1.101 108.4 -65.8 0.0000 10 O3 OS E 8 6 4 1.421 108.7 173.5 -0.4920 11 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2670 12 H4 H1 E 11 8 6 1.100 109.8 68.1 0.0000 13 O4 OH S 11 8 6 1.430 109.6 -171.3 -0.7330 14 H4O HO E 13 11 8 0.958 109.2 139.6 0.4290 15 C5 CG 3 11 8 6 1.435 110.0 -52.7 0.0750 16 H5 H1 E 15 11 8 1.105 109.1 -66.3 0.0000 17 O5 OS E 15 11 8 1.412 112.0 54.9 -0.4130 18 C6 C B 15 11 8 1.517 111.3 174.1 0.8930 19 O6A O2 E 18 15 11 1.230 120.0 2.9 -0.8180 20 O6B O2 E 18 15 11 1.230 120.0 179.0 -0.8180 21 O2 OS M 6 4 3 1.415 109.5 66.0 -0.5120 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE 2,4-[BETA-L-GLUCURONIC-] RESP 0.010 HF/6-31G*//HF/6-31G* 24zB.dat YzB INT 0 CORRECT OMIT DU BEG -1.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.2510 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 -175.5 0.4110 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2660 9 H3 H1 E 8 6 4 1.101 108.4 -65.8 0.0000 10 O3 OH S 8 6 4 1.421 108.7 173.5 -0.7010 11 H3O HO E 10 8 6 0.976 108.5 -51.3 0.4030 12 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2670 13 H4 H1 E 12 8 6 1.100 109.8 68.1 0.0000 14 O4 OS E 12 8 6 1.430 109.6 -171.3 -0.4980 15 C5 CG 3 12 8 6 1.435 110.0 -52.7 0.0750 16 H5 H1 E 15 12 8 1.105 109.1 -66.3 0.0000 17 O5 OS E 15 12 8 1.412 112.0 54.9 -0.4130 18 C6 C B 15 12 8 1.517 111.3 174.1 0.8930 19 O6A O2 E 18 15 12 1.230 120.0 2.9 -0.8180 20 O6B O2 E 18 15 12 1.230 120.0 179.0 -0.8180 21 O2 OS M 6 4 3 1.415 109.5 66.0 -0.5120 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE 3,4-[BETA-L-GLUCURONIC-] RESP 0.010 HF/6-31G*//HF/6-31G* 34zB.dat WzB INT 0 CORRECT OMIT DU BEG -1.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.2510 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 -175.5 0.4110 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 O2 OH S 6 4 3 1.415 109.5 66.0 -0.7400 9 H2O HO E 8 6 4 0.957 110.0 149.4 0.4220 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2660 11 H3 H1 E 10 6 4 1.101 108.4 -65.8 0.0000 12 C4 CG 3 10 6 4 1.528 110.8 53.3 0.2670 13 H4 H1 E 12 10 6 1.100 109.8 68.1 0.0000 14 O4 OS E 12 10 6 1.430 109.6 -171.3 -0.4980 15 C5 CG 3 12 10 6 1.435 110.0 -52.7 0.0750 16 H5 H1 E 15 12 10 1.105 109.1 -66.3 0.0000 17 O5 OS E 15 12 10 1.412 112.0 54.9 -0.4130 18 C6 C B 15 12 10 1.517 111.3 174.1 0.8930 19 O6A O2 E 18 15 12 1.230 120.0 2.9 -0.8180 20 O6B O2 E 18 15 12 1.230 120.0 179.0 -0.8180 21 O3 OS M 10 6 4 1.421 108.7 173.5 -0.4920 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE 2,3,4-[BETA-L-GLUCURONIC-] RESP 0.010 HF/6-31G*//HF/6-31G* 234zB.dat TzB INT 0 CORRECT OMIT DU BEG -1.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.2510 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 -175.5 0.4110 7 H2 H1 E 6 4 3 1.105 108.8 -59.2 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2660 9 H3 H1 E 8 6 4 1.101 108.4 -65.8 0.0000 10 O3 OS E 8 6 4 1.421 108.7 173.5 -0.4920 11 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2670 12 H4 H1 E 11 8 6 1.100 109.8 68.1 0.0000 13 O4 OS E 11 8 6 1.430 109.6 -171.3 -0.4980 14 C5 CG 3 11 8 6 1.435 110.0 -52.7 0.0750 15 H5 H1 E 14 11 8 1.105 109.1 -66.3 0.0000 16 O5 OS E 14 11 8 1.412 112.0 54.9 -0.4130 17 C6 C B 14 11 8 1.517 111.3 174.1 0.8930 18 O6A O2 E 17 14 11 1.230 120.0 2.9 -0.8180 19 O6B O2 E 17 14 11 1.230 120.0 179.0 -0.8180 20 O2 OS M 6 4 3 1.415 109.5 66.0 -0.5120 LOOP O5 C1 IMPROPER C5 O6A C6 O6B DONE 1-[ALPHA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1ga.dat 1GA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.421 113.9 60.0 0.5090 6 H1 H2 E 5 4 3 1.102 110.7 -56.2 0.0000 7 C2 CG 3 5 4 3 1.524 107.4 -171.5 0.2460 8 H2 H1 E 7 5 4 1.105 108.8 171.5 0.0000 9 O2 OH S 7 5 4 1.415 106.3 52.4 -0.7130 10 H2O HO E 9 7 5 0.957 110.0 -74.9 0.4370 11 C3 CG 3 7 5 4 1.529 110.3 -67.6 0.2860 12 H3 H1 E 11 7 5 1.101 109.0 65.8 0.0000 13 O3 OH S 11 7 5 1.421 109.9 -173.3 -0.6990 14 H3O HO E 13 11 7 0.976 108.5 -70.1 0.4270 15 C4 CG 3 11 7 5 1.519 110.6 -53.3 0.2540 16 H4 H1 E 15 11 7 1.100 109.6 -68.1 0.0000 17 O4 OH S 15 11 7 1.430 109.6 171.4 -0.7100 18 H4O HO E 17 15 11 0.958 109.2 115.2 0.4360 19 C5 CG 3 15 11 7 1.528 110.1 52.8 0.2830 20 H5 H1 E 19 15 11 1.105 108.8 65.6 0.0000 21 O5 OS E 19 15 11 1.435 110.8 -54.4 -0.5740 22 C6 CG 3 19 15 11 1.517 113.3 -174.2 0.2760 23 H61 H1 E 22 19 15 1.092 108.3 57.1 0.0000 24 H62 H1 E 22 19 15 1.093 108.8 -54.9 0.0000 25 O6 OH S 22 19 15 1.413 112.7 178.9 -0.6820 26 H6O HO E 25 22 19 0.955 108.1 96.0 0.4180 LOOP O5 C1 DONE 0-[ALPHA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 0ga.dat 0GA INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.5090 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2460 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.7130 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4370 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.2860 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0000 12 O3 OH S 10 6 4 1.421 109.9 -173.3 -0.6990 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.4270 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.2540 15 H4 H1 E 14 10 6 1.100 109.6 -68.1 0.0000 16 O4 OH S 14 10 6 1.430 109.6 171.4 -0.7100 17 H4O HO E 16 14 10 0.958 109.2 115.2 0.4360 18 C5 CG M 14 10 6 1.528 110.1 52.8 0.2830 19 H5 H1 E 18 14 10 1.105 108.8 65.6 0.0000 20 O5 OS E 18 14 10 1.435 110.8 -54.4 -0.5740 21 C6 CG M 18 14 10 1.517 113.3 -174.2 0.2760 22 H61 H1 E 21 18 14 1.092 108.3 57.1 0.0000 23 H62 H1 E 21 18 14 1.093 108.8 -54.9 0.0000 24 O6 OH M 21 18 14 1.413 112.7 178.9 -0.6820 25 H6O HO E 24 21 18 0.955 108.1 96.0 0.4180 LOOP O5 C1 DONE 2-[ALPHA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2ga.dat 2GA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.5090 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2460 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.2860 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0000 10 O3 OH S 8 6 4 1.421 109.9 -173.3 -0.6990 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0.4270 12 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.2540 13 H4 H1 E 12 8 6 1.100 109.6 -68.1 0.0000 14 O4 OH S 12 8 6 1.430 109.6 171.4 -0.7100 15 H4O HO E 14 12 8 0.958 109.2 115.2 0.4360 16 C5 CG 3 12 8 6 1.528 110.1 52.8 0.2830 17 H5 H1 E 16 12 8 1.105 108.8 65.6 0.0000 18 O5 OS E 16 12 8 1.435 110.8 -54.4 -0.5740 19 C6 CG 3 16 12 8 1.517 113.3 -174.2 0.2760 20 H61 H1 E 19 16 12 1.092 108.3 57.1 0.0000 21 H62 H1 E 19 16 12 1.093 108.8 -54.9 0.0000 22 O6 OH S 19 16 12 1.413 112.7 178.9 -0.6820 23 H6O HO E 22 19 16 0.955 108.1 96.0 0.4180 24 O2 OS M 6 4 3 1.415 106.3 52.4 -0.4700 LOOP O5 C1 DONE 3-[ALPHA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 3ga.dat 3GA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.5090 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2460 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.7130 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4370 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.2860 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0000 12 C4 CG 3 10 6 4 1.519 110.6 -53.3 0.2540 13 H4 H1 E 12 10 6 1.100 109.6 -68.1 0.0000 14 O4 OH S 12 10 6 1.430 109.6 171.4 -0.7100 15 H4O HO E 14 12 10 0.958 109.2 115.2 0.4360 16 C5 CG 3 12 10 6 1.528 110.1 52.8 0.2830 17 H5 H1 E 16 12 10 1.105 108.8 65.6 0.0000 18 O5 OS E 16 12 10 1.435 110.8 -54.4 -0.5740 19 C6 CG 3 16 12 10 1.517 113.3 -174.2 0.2760 20 H61 H1 E 19 16 12 1.092 108.3 57.1 0.0000 21 H62 H1 E 19 16 12 1.093 108.8 -54.9 0.0000 22 O6 OH S 19 16 12 1.413 112.7 178.9 -0.6820 23 H6O HO E 22 19 16 0.955 108.1 96.0 0.4180 24 O3 OS M 10 6 4 1.421 109.9 -173.3 -0.4660 LOOP O5 C1 DONE 4-[ALPHA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 4ga.dat 4GA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.5090 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2460 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.7130 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4370 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.2860 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0000 12 O3 OH S 10 6 4 1.421 109.9 -173.3 -0.6990 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.4270 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.2540 15 H4 H1 E 14 10 6 1.100 109.6 -68.1 0.0000 16 C5 CG 3 14 10 6 1.528 110.1 52.8 0.2830 17 H5 H1 E 16 14 10 1.105 108.8 65.6 0.0000 18 O5 OS E 16 14 10 1.435 110.8 -54.4 -0.5740 19 C6 CG 3 16 14 10 1.517 113.3 -174.2 0.2760 20 H61 H1 E 19 16 14 1.092 108.3 57.1 0.0000 21 H62 H1 E 19 16 14 1.093 108.8 -54.9 0.0000 22 O6 OH S 19 16 14 1.413 112.7 178.9 -0.6820 23 H6O HO E 22 19 16 0.955 108.1 96.0 0.4180 24 O4 OS M 14 10 6 1.430 109.6 171.4 -0.4680 LOOP O5 C1 DONE 6-[ALPHA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 6ga.dat 6GA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.5090 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2460 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.7130 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4370 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.2860 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0000 12 O3 OH S 10 6 4 1.421 109.9 -173.3 -0.6990 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.4270 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.2540 15 H4 H1 E 14 10 6 1.100 109.6 -68.1 0.0000 16 O4 OH S 14 10 6 1.430 109.6 171.4 -0.7100 17 H4O HO E 16 14 10 0.958 109.2 115.2 0.4360 18 C5 CG M 14 10 6 1.528 110.1 52.8 0.2830 19 H5 H1 E 18 14 10 1.105 108.8 65.6 0.0000 20 O5 OS E 18 14 10 1.435 110.8 -54.4 -0.5740 21 C6 CG M 18 14 10 1.517 113.3 -174.2 0.2760 22 H61 H1 E 21 18 14 1.092 108.3 57.1 0.0000 23 H62 H1 E 21 18 14 1.093 108.8 -54.9 0.0000 24 O6 OS M 21 18 14 1.413 112.7 178.9 -0.4580 LOOP O5 C1 DONE 2,3-[ALPHA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 23ga.dat ZGA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.5090 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2460 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.2860 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0000 10 O3 OS E 8 6 4 1.421 109.9 -173.3 -0.4660 11 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.2540 12 H4 H1 E 11 8 6 1.100 109.6 -68.1 0.0000 13 O4 OH S 11 8 6 1.430 109.6 171.4 -0.7100 14 H4O HO E 13 11 8 0.958 109.2 115.2 0.4360 15 C5 CG 3 11 8 6 1.528 110.1 52.8 0.2830 16 H5 H1 E 15 11 8 1.105 108.8 65.6 0.0000 17 O5 OS E 15 11 8 1.435 110.8 -54.4 -0.5740 18 C6 CG 3 15 11 8 1.517 113.3 -174.2 0.2760 19 H61 H1 E 18 15 11 1.092 108.3 57.1 0.0000 20 H62 H1 E 18 15 11 1.093 108.8 -54.9 0.0000 21 O6 OH S 18 15 11 1.413 112.7 178.9 -0.6820 22 H6O HO E 21 18 15 0.955 108.1 96.0 0.4180 23 O2 OS M 6 4 3 1.415 106.3 52.4 -0.4700 LOOP O5 C1 DONE 2,4-[ALPHA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 24ga.dat YGA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.5090 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2460 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.2860 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0000 10 O3 OH S 8 6 4 1.421 109.9 -173.3 -0.6990 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0.4270 12 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.2540 13 H4 H1 E 12 8 6 1.100 109.6 -68.1 0.0000 14 O4 OS E 12 8 6 1.430 109.6 171.4 -0.4680 15 C5 CG 3 12 8 6 1.528 110.1 52.8 0.2830 16 H5 H1 E 15 12 8 1.105 108.8 65.6 0.0000 17 O5 OS E 15 12 8 1.435 110.8 -54.4 -0.5740 18 C6 CG 3 15 12 8 1.517 113.3 -174.2 0.2760 19 H61 H1 E 18 15 12 1.092 108.3 57.1 0.0000 20 H62 H1 E 18 15 12 1.093 108.8 -54.9 0.0000 21 O6 OH S 18 15 12 1.413 112.7 178.9 -0.6820 22 H6O HO E 21 18 15 0.955 108.1 96.0 0.4180 23 O2 OS M 6 4 3 1.415 106.3 52.4 -0.4700 LOOP O5 C1 DONE 2,6-[ALPHA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 26ga.dat XGA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.5090 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2460 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.2860 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0000 10 O3 OH S 8 6 4 1.421 109.9 -173.3 -0.6990 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0.4270 12 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.2540 13 H4 H1 E 12 8 6 1.100 109.6 -68.1 0.0000 14 O4 OH S 12 8 6 1.430 109.6 171.4 -0.7100 15 H4O HO E 14 12 8 0.958 109.2 115.2 0.4360 16 C5 CG 3 12 8 6 1.528 110.1 52.8 0.2830 17 H5 H1 E 16 12 8 1.105 108.8 65.6 0.0000 18 O5 OS E 16 12 8 1.435 110.8 -54.4 -0.5740 19 C6 CG 3 16 12 8 1.517 113.3 -174.2 0.2760 20 H61 H1 E 19 16 12 1.092 108.3 57.1 0.0000 21 H62 H1 E 19 16 12 1.093 108.8 -54.9 0.0000 22 O6 OS E 19 16 12 1.413 112.7 178.9 -0.4580 23 O2 OS M 6 4 3 1.415 106.3 52.4 -0.4700 LOOP O5 C1 DONE 3,4-[ALPHA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 34ga.dat WGA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.5090 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2460 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.7130 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4370 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.2860 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0000 12 C4 CG 3 10 6 4 1.519 110.6 -53.3 0.2540 13 H4 H1 E 12 10 6 1.100 109.6 -68.1 0.0000 14 O4 OS E 12 10 6 1.430 109.6 171.4 -0.4680 15 C5 CG 3 12 10 6 1.528 110.1 52.8 0.2830 16 H5 H1 E 15 12 10 1.105 108.8 65.6 0.0000 17 O5 OS E 15 12 10 1.435 110.8 -54.4 -0.5740 18 C6 CG 3 15 12 10 1.517 113.3 -174.2 0.2760 19 H61 H1 E 18 15 12 1.092 108.3 57.1 0.0000 20 H62 H1 E 18 15 12 1.093 108.8 -54.9 0.0000 21 O6 OH S 18 15 12 1.413 112.7 178.9 -0.6820 22 H6O HO E 21 18 15 0.955 108.1 96.0 0.4180 23 O3 OS M 10 6 4 1.421 109.9 -173.3 -0.4660 LOOP O5 C1 DONE 3,6-[ALPHA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 36ga.dat VGA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.5090 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2460 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.7130 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4370 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.2860 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0000 12 C4 CG 3 10 6 4 1.519 110.6 -53.3 0.2540 13 H4 H1 E 12 10 6 1.100 109.6 -68.1 0.0000 14 O4 OH S 12 10 6 1.430 109.6 171.4 -0.7100 15 H4O HO E 14 12 10 0.958 109.2 115.2 0.4360 16 C5 CG 3 12 10 6 1.528 110.1 52.8 0.2830 17 H5 H1 E 16 12 10 1.105 108.8 65.6 0.0000 18 O5 OS E 16 12 10 1.435 110.8 -54.4 -0.5740 19 C6 CG 3 16 12 10 1.517 113.3 -174.2 0.2760 20 H61 H1 E 19 16 12 1.092 108.3 57.1 0.0000 21 H62 H1 E 19 16 12 1.093 108.8 -54.9 0.0000 22 O6 OS E 19 16 12 1.413 112.7 178.9 -0.4580 23 O3 OS M 10 6 4 1.421 109.9 -173.3 -0.4660 LOOP O5 C1 DONE 4,6-[ALPHA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 46ga.dat UGA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.5090 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2460 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.7130 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4370 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.2860 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0000 12 O3 OH S 10 6 4 1.421 109.9 -173.3 -0.6990 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.4270 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.2540 15 H4 H1 E 14 10 6 1.100 109.6 -68.1 0.0000 16 C5 CG 3 14 10 6 1.528 110.1 52.8 0.2830 17 H5 H1 E 16 14 10 1.105 108.8 65.6 0.0000 18 O5 OS E 16 14 10 1.435 110.8 -54.4 -0.5740 19 C6 CG 3 16 14 10 1.517 113.3 -174.2 0.2760 20 H61 H1 E 19 16 14 1.092 108.3 57.1 0.0000 21 H62 H1 E 19 16 14 1.093 108.8 -54.9 0.0000 22 O6 OS E 19 16 14 1.413 112.7 178.9 -0.4580 23 O4 OS M 14 10 6 1.430 109.6 171.4 -0.4680 LOOP O5 C1 DONE 2,3,4-[ALPHA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 234ga.dat TGA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.5090 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2460 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.2860 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0000 10 O3 OS E 8 6 4 1.421 109.9 -173.3 -0.4660 11 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.2540 12 H4 H1 E 11 8 6 1.100 109.6 -68.1 0.0000 13 O4 OS E 11 8 6 1.430 109.6 171.4 -0.4680 14 C5 CG 3 11 8 6 1.528 110.1 52.8 0.2830 15 H5 H1 E 14 11 8 1.105 108.8 65.6 0.0000 16 O5 OS E 14 11 8 1.435 110.8 -54.4 -0.5740 17 C6 CG 3 14 11 8 1.517 113.3 -174.2 0.2760 18 H61 H1 E 17 14 11 1.092 108.3 57.1 0.0000 19 H62 H1 E 17 14 11 1.093 108.8 -54.9 0.0000 20 O6 OH S 17 14 11 1.413 112.7 178.9 -0.6820 21 H6O HO E 20 17 14 0.955 108.1 96.0 0.4180 22 O2 OS M 6 4 3 1.415 106.3 52.4 -0.4700 LOOP O5 C1 DONE 2,3,6-[ALPHA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 236ga.dat SGA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.5090 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2460 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.2860 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0000 10 O3 OS E 8 6 4 1.421 109.9 -173.3 -0.4660 11 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.2540 12 H4 H1 E 11 8 6 1.100 109.6 -68.1 0.0000 13 O4 OH S 11 8 6 1.430 109.6 171.4 -0.7100 14 H4O HO E 13 11 8 0.958 109.2 115.2 0.4360 15 C5 CG 3 11 8 6 1.528 110.1 52.8 0.2830 16 H5 H1 E 15 11 8 1.105 108.8 65.6 0.0000 17 O5 OS E 15 11 8 1.435 110.8 -54.4 -0.5740 18 C6 CG 3 15 11 8 1.517 113.3 -174.2 0.2760 19 H61 H1 E 18 15 11 1.092 108.3 57.1 0.0000 20 H62 H1 E 18 15 11 1.093 108.8 -54.9 0.0000 21 O6 OS E 18 15 11 1.413 112.7 178.9 -0.4580 22 O2 OS M 6 4 3 1.415 106.3 52.4 -0.4700 LOOP O5 C1 DONE 2,4,6-[ALPHA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 246ga.dat RGA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.5090 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2460 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.2860 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0000 10 O3 OH S 8 6 4 1.421 109.9 -173.3 -0.6990 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0.4270 12 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.2540 13 H4 H1 E 12 8 6 1.100 109.6 -68.1 0.0000 14 O4 OS E 12 8 6 1.430 109.6 171.4 -0.4680 15 C5 CG 3 12 8 6 1.528 110.1 52.8 0.2830 16 H5 H1 E 15 12 8 1.105 108.8 65.6 0.0000 17 O5 OS E 15 12 8 1.435 110.8 -54.4 -0.5740 18 C6 CG 3 15 12 8 1.517 113.3 -174.2 0.2760 19 H61 H1 E 18 15 12 1.092 108.3 57.1 0.0000 20 H62 H1 E 18 15 12 1.093 108.8 -54.9 0.0000 21 O6 OS E 18 15 12 1.413 112.7 178.9 -0.4580 22 O2 OS M 6 4 3 1.415 106.3 52.4 -0.4700 LOOP O5 C1 DONE 3,4,6-[ALPHA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 346ga.dat QGA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.5090 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2460 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.7130 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4370 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.2860 11 H3 H1 E 10 6 4 1.101 109.0 65.8 0.0000 12 C4 CG 3 10 6 4 1.519 110.6 -53.3 0.2540 13 H4 H1 E 12 10 6 1.100 109.6 -68.1 0.0000 14 O4 OS E 12 10 6 1.430 109.6 171.4 -0.4680 15 C5 CG 3 12 10 6 1.528 110.1 52.8 0.2830 16 H5 H1 E 15 12 10 1.105 108.8 65.6 0.0000 17 O5 OS E 15 12 10 1.435 110.8 -54.4 -0.5740 18 C6 CG 3 15 12 10 1.517 113.3 -174.2 0.2760 19 H61 H1 E 18 15 12 1.092 108.3 57.1 0.0000 20 H62 H1 E 18 15 12 1.093 108.8 -54.9 0.0000 21 O6 OS E 18 15 12 1.413 112.7 178.9 -0.4580 22 O3 OS M 10 6 4 1.421 109.9 -173.3 -0.4660 LOOP O5 C1 DONE 2,3,4,6-[ALPHA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2346ga.dat PGA INT 0 CORRECT OMIT DU BEG -0.5820 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.5090 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2460 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.2860 9 H3 H1 E 8 6 4 1.101 109.0 65.8 0.0000 10 O3 OS E 8 6 4 1.421 109.9 -173.3 -0.4660 11 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.2540 12 H4 H1 E 11 8 6 1.100 109.6 -68.1 0.0000 13 O4 OS E 11 8 6 1.430 109.6 171.4 -0.4680 14 C5 CG 3 11 8 6 1.528 110.1 52.8 0.2830 15 H5 H1 E 14 11 8 1.105 108.8 65.6 0.0000 16 O5 OS E 14 11 8 1.435 110.8 -54.4 -0.5740 17 C6 CG 3 14 11 8 1.517 113.3 -174.2 0.2760 18 H61 H1 E 17 14 11 1.092 108.3 57.1 0.0000 19 H62 H1 E 17 14 11 1.093 108.8 -54.9 0.0000 20 O6 OS E 17 14 11 1.413 112.7 178.9 -0.4580 21 O2 OS M 6 4 3 1.415 106.3 52.4 -0.4700 LOOP O5 C1 DONE 1-[BETA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1gb.dat 1GB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.421 113.3 -60.0 0.3840 6 H1 H2 E 5 4 3 1.102 111.6 56.2 0.0000 7 O5 OS 3 5 4 3 1.412 112.9 -68.7 -0.4710 8 C5 CG 3 7 5 4 1.435 114.3 -179.7 0.2250 9 H5 H1 E 8 7 5 1.105 109.1 -60.7 0.0000 10 C6 CG 3 8 7 5 1.517 106.6 -177.2 0.2820 11 H61 H1 E 10 8 7 1.092 108.3 -178.0 0.0000 12 H62 H1 E 10 8 7 1.093 108.8 -59.0 0.0000 13 O6 OH S 10 8 7 1.413 112.7 65.2 -0.6880 14 H6O HO E 13 10 8 0.955 108.1 -58.1 0.4240 15 C4 CG 3 8 7 5 1.528 110.8 59.1 0.2760 16 H4 H1 E 15 8 7 1.100 109.8 66.4 0.0000 17 O4 OH S 15 8 7 1.430 107.9 -174.0 -0.7140 18 H4O HO E 17 15 8 0.958 109.2 -139.6 0.4400 19 C3 CG 3 15 8 7 1.519 110.1 -54.4 0.2840 20 H3 H1 E 19 15 8 1.101 108.4 -66.7 0.0000 21 O3 OH S 19 15 8 1.421 108.7 173.5 -0.7090 22 H3O HO E 21 19 15 0.976 108.5 51.3 0.4320 23 C2 CG 3 19 15 8 1.529 110.6 52.8 0.3100 24 H2 H1 E 23 19 15 1.105 104.4 63.4 0.0000 25 O2 OH S 23 19 15 1.415 109.5 -174.5 -0.7180 26 H2O HO E 25 23 19 0.957 110.0 -149.4 0.4370 LOOP C2 C1 DONE 0-[BETA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 0gb.dat 0GB INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3840 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4710 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.2250 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.2820 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6880 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4240 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.2760 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0000 16 O4 OH S 14 7 6 1.430 107.9 -174.0 -0.7140 17 H4O HO E 16 14 7 0.958 109.2 -139.6 0.4400 18 C3 CG M 14 7 6 1.519 110.1 -54.4 0.2840 19 H3 H1 E 18 14 7 1.101 108.4 -66.7 0.0000 20 O3 OH S 18 14 7 1.421 108.7 173.5 -0.7090 21 H3O HO E 20 18 14 0.976 108.5 51.3 0.4320 22 C2 CG M 18 14 7 1.529 110.6 52.8 0.3100 23 H2 H1 E 22 18 14 1.105 104.4 63.4 0.0000 24 O2 OH S 22 18 14 1.415 109.5 -174.5 -0.7180 25 H2O HO E 24 22 18 0.957 110.0 -149.4 0.4370 LOOP C2 C1 DONE 6-[BETA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 6gb.dat 6GB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.384 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.471 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.225 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C4 CG 3 7 6 4 1.528 110.8 59.1 0.276 10 H4 H1 E 9 7 6 1.100 109.8 66.4 0.0 11 O4 OH S 9 7 6 1.430 107.9 -174.0 -0.714 12 H4O HO E 11 9 7 0.958 109.2 -139.6 0.440 13 C3 CG 3 9 7 6 1.519 110.1 -54.4 0.284 14 H3 H1 E 13 9 7 1.101 108.4 -66.7 0.0 15 O3 OH S 13 9 7 1.421 108.7 173.5 -0.709 16 H3O HO E 15 13 9 0.976 108.5 51.3 0.432 17 C2 CG B 13 9 7 1.529 110.6 52.8 0.310 18 H2 H1 E 17 13 9 1.105 104.4 63.4 0.0 19 O2 OH S 17 13 9 1.413 109.5 -174.5 -0.718 20 H2O HO E 19 17 13 0.957 110.0 -149.4 0.437 21 C6 CG M 7 6 4 1.517 106.6 -177.2 0.282 22 H61 H1 E 21 7 6 1.092 108.3 -178.0 0.0 23 H62 H1 E 21 7 6 1.093 108.8 -59.0 0.0 23 O6 OS M 21 7 6 1.413 112.7 65.2 -0.458 LOOP C2 C1 DONE 4-[BETA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 4gb.dat 4GB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3840 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4710 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.2250 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.2820 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6880 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4240 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.2760 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0000 16 C3 CG 3 14 7 6 1.519 110.1 -54.4 0.2840 17 H3 H1 E 16 14 7 1.101 108.4 -66.7 0.0000 18 O3 OH S 16 14 7 1.421 108.7 173.5 -0.7090 19 H3O HO E 18 16 14 0.976 108.5 51.3 0.4320 20 C2 CG B 16 14 7 1.529 110.6 52.8 0.3100 21 H2 H1 E 20 16 14 1.105 104.4 63.4 0.0000 22 O2 OH S 20 16 14 1.415 109.5 -174.5 -0.7180 23 H2O HO E 22 20 16 0.957 110.0 -149.4 0.4370 24 O4 OS M 14 7 6 1.430 107.9 -174.0 -0.4680 LOOP C2 C1 DONE 3-[BETA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 3gb.dat 3GB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3840 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4710 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.2250 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.2820 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6880 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4240 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.2760 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0000 16 O4 OH S 14 7 6 1.430 107.9 -174.0 -0.7140 17 H4O HO E 16 14 7 0.958 109.2 -139.6 0.4400 18 C3 CG M 14 7 6 1.519 110.1 -54.4 0.2840 19 H3 H1 E 18 14 7 1.101 108.4 -66.7 0.0000 20 C2 CG B 18 14 7 1.529 110.6 52.8 0.3100 21 H2 H1 E 20 18 14 1.105 104.4 63.4 0.0000 22 O2 OH S 20 18 14 1.415 109.5 -174.5 -0.7180 23 H2O HO E 22 20 18 0.957 110.0 -149.4 0.4370 24 O3 OS M 18 14 7 1.421 108.7 173.5 -0.4710 LOOP C2 C1 DONE 2-[BETA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2gb.dat 2GB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3840 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4710 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.2250 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.2820 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6880 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4240 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.2760 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0000 16 O4 OH S 14 7 6 1.430 107.9 -174.0 -0.7140 17 H4O HO E 16 14 7 0.958 109.2 -139.6 0.4400 18 C3 CG M 14 7 6 1.519 110.1 -54.4 0.2840 19 H3 H1 E 18 14 7 1.101 108.4 -66.7 0.0000 20 O3 OH S 18 14 7 1.421 108.7 173.5 -0.7090 21 H3O HO E 20 18 14 0.976 108.5 51.3 0.4320 22 C2 CG M 18 14 7 1.529 110.6 52.8 0.3100 23 H2 H1 E 22 18 14 1.105 104.4 63.4 0.0000 24 O2 OS M 22 18 14 1.415 109.5 -174.5 -0.4750 LOOP C2 C1 DONE 4,6-[BETA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 46gb.dat UGB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.384 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.471 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.225 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.282 10 O6 OS E 9 7 6 1.413 112.7 65.2 -0.457 11 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 12 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.276 14 H4 H1 E 13 7 6 1.100 109.8 66.4 0.0 15 C3 CG 3 13 7 6 1.519 110.1 -54.4 0.284 16 H3 H1 E 15 13 7 1.101 108.4 -66.7 0.0 17 O3 OH S 15 13 7 1.421 108.7 173.5 -0.709 18 H3O HO E 17 15 13 0.976 108.5 51.3 0.432 19 C2 CG B 15 13 7 1.529 110.6 52.8 0.310 20 H2 H1 E 19 15 13 1.105 104.4 63.4 0.0 21 O2 OH S 19 15 13 1.415 109.5 -174.5 -0.718 22 H2O HO E 21 19 15 0.957 110.0 -149.4 0.437 23 O4 OS M 13 7 6 1.430 107.9 -174.0 -0.469 LOOP C2 C1 DONE 3,6-[BETA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 36gb.dat VGB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.384 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.471 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.225 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.282 10 O6 OS E 9 7 6 1.413 112.7 65.2 -0.457 11 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 12 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.276 14 H4 H1 E 13 7 6 1.100 109.8 66.4 0.0 15 O4 OH S 13 7 6 1.430 107.9 -174.0 -0.714 16 H4O HO E 15 13 7 0.958 109.2 -139.6 0.440 17 C3 CG M 13 7 6 1.519 110.1 -54.4 0.284 18 H3 H1 E 17 13 7 1.101 108.4 -66.7 0.0 19 C2 CG B 17 13 7 1.529 110.6 52.8 0.310 20 H2 H1 E 19 17 13 1.105 104.4 63.4 0.0 21 O2 OH S 19 17 13 1.415 109.5 -174.5 -0.718 22 H2O HO E 21 19 17 0.955 108.1 96.0 0.437 23 O3 OS M 17 13 7 1.421 108.7 173.5 -0.472 LOOP C2 C1 DONE 2,6-[BETA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 26gb.dat XGB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.384 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.471 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.225 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.282 10 O6 OS E 9 7 6 1.413 112.7 65.2 -0.457 11 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 12 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.276 14 H4 H1 E 13 7 6 1.100 109.8 66.4 0.0 15 O4 OH S 13 7 6 1.430 107.9 -174.0 -0.714 16 H4O HO E 15 13 7 0.958 109.2 -139.6 0.440 17 C3 CG M 13 7 6 1.519 110.1 -54.4 0.284 18 H3 H1 E 17 13 7 1.101 108.4 -66.7 0.0 19 O3 OH S 17 13 7 1.421 108.7 173.5 -0.709 20 H3O HO E 19 17 13 0.976 108.5 51.3 0.432 21 C2 CG M 17 13 7 1.529 110.6 52.8 0.310 22 H2 H1 E 21 17 13 1.105 104.4 63.4 0.0 23 O2 OS M 21 17 13 1.414 109.5 -174.5 -0.476 LOOP C2 C1 DONE 3,4-[BETA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 34gb.dat WGB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3840 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4710 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.2250 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.2820 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6880 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4240 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.2760 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0000 16 C3 CG 3 14 7 6 1.519 110.1 -54.4 0.2840 17 H3 H1 E 16 14 7 1.101 108.4 -66.7 0.0000 18 O3 OS E 16 14 7 1.421 108.7 173.5 -0.4710 19 C2 CG B 16 14 7 1.529 110.6 52.8 0.3100 20 H2 H1 E 19 16 14 1.105 104.4 63.4 0.0000 21 O2 OH S 19 16 14 1.415 109.5 -174.5 -0.7180 22 H2O HO E 21 19 16 0.957 110.0 -149.4 0.4370 23 O4 OS M 14 7 6 1.430 107.9 -174.0 -0.4680 LOOP C2 C1 DONE 2,4-[BETA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 24gb.dat YGB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3840 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4710 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.2250 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.2820 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6880 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4240 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.2760 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0000 16 C3 CG 3 14 7 6 1.519 110.1 -54.4 0.2840 17 H3 H1 E 16 14 7 1.101 108.4 -66.7 0.0000 18 O3 OH S 16 14 7 1.421 108.7 173.5 -0.7090 19 H3O HO E 18 16 14 0.976 108.5 51.3 0.4320 20 C2 CG B 16 14 7 1.529 110.6 52.8 0.3100 21 H2 H1 E 20 16 14 1.105 104.4 63.4 0.0000 22 O2 OS E 20 16 14 1.415 109.5 -174.5 -0.4750 23 O4 OS M 14 7 6 1.430 107.9 -174.0 -0.4680 LOOP C2 C1 DONE 2,3-[BETA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 23gb.dat ZGB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3840 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4710 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.2250 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.2820 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6880 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4240 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.2760 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0000 16 O4 OH S 14 7 6 1.430 107.9 -174.0 -0.7140 17 H4O HO E 16 14 7 0.958 109.2 -139.6 0.4400 18 C3 CG M 14 7 6 1.519 110.1 -54.4 0.2840 19 H3 H1 E 18 14 7 1.101 108.4 -66.7 0.0000 20 C2 CG B 18 14 7 1.529 110.6 52.8 0.3100 21 H2 H1 E 20 18 14 1.105 104.4 63.4 0.0000 22 O2 OS E 20 18 14 1.415 109.5 -174.5 -0.4750 23 O3 OS M 18 14 7 1.421 108.7 173.5 -0.4710 LOOP C2 C1 DONE 3,4,6-[BETA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 346gb.dat QGB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.384 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.471 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.225 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.282 10 O6 OS E 9 7 6 1.413 112.7 65.2 -0.457 11 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 12 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.276 14 H4 H1 E 13 7 6 1.100 109.8 66.4 0.0 15 O4 OS E 13 7 6 1.430 107.9 -174.0 -0.468 16 C3 CG M 13 7 6 1.519 110.1 -54.4 0.284 17 H3 H1 E 16 13 7 1.101 108.4 -66.7 0.0 18 C2 CG B 16 13 7 1.529 110.6 52.8 0.310 19 H2 H1 E 18 16 13 1.105 104.4 63.4 0.0 20 O2 OH S 18 16 13 1.415 109.5 -174.5 -0.718 21 H2O HO E 20 18 16 0.955 108.1 96.0 0.437 22 O3 OS M 16 13 7 1.421 108.7 173.5 -0.472 LOOP C2 C1 DONE 2,4,6-[BETA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 246gb.dat RGB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.384 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.471 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.225 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.282 10 O6 OS E 9 7 6 1.413 112.7 65.2 -0.457 11 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 12 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.276 14 H4 H1 E 13 7 6 1.100 109.8 66.4 0.0 15 O4 OS E 13 7 6 1.430 107.9 -174.0 -0.468 16 C3 CG M 13 7 6 1.519 110.1 -54.4 0.284 17 H3 H1 E 16 13 7 1.101 108.4 -66.7 0.0 18 O3 OH S 16 13 7 1.421 108.7 173.5 -0.709 19 H3O HO E 18 16 13 0.976 108.5 51.3 0.432 20 C2 CG M 16 13 7 1.529 110.6 52.8 0.310 21 H2 H1 E 20 16 13 1.105 104.4 63.4 0.0 22 O2 OS M 20 16 13 1.415 109.5 -174.5 -0.476 LOOP C2 C1 DONE 2,3,6-[BETA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 236gb.dat SGB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.384 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.471 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.225 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.282 10 O6 OS E 9 7 6 1.413 112.7 65.2 -0.457 11 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 12 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.276 14 H4 H1 E 13 7 6 1.100 109.8 66.4 0.0 15 O4 OH S 13 7 6 1.430 107.9 -174.0 -0.714 16 H4O HO E 15 13 7 0.958 109.2 -139.6 0.440 17 C3 CG M 13 7 6 1.519 110.1 -54.4 0.284 18 H3 H1 E 17 13 7 1.101 108.4 -66.7 0.0 19 O3 OS E 17 13 7 1.421 108.7 173.5 -0.471 20 C2 CG M 17 13 7 1.529 110.6 52.8 0.310 22 H2 H1 E 20 17 13 1.105 104.4 63.4 0.0 23 O2 OS M 20 17 13 1.415 109.5 -174.5 -0.476 LOOP C2 C1 DONE 2,3,4-[BETA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 234gb.dat TGB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3840 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4710 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.2250 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.2820 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6880 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4240 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.2760 15 H4 H1 E 14 7 6 1.100 109.8 66.4 0.0000 16 C3 CG 3 14 7 6 1.519 110.1 -54.4 0.2840 17 H3 H1 E 16 14 7 1.101 108.4 -66.7 0.0000 18 O3 OS E 16 14 7 1.421 108.7 173.5 -0.4710 19 C2 CG B 16 14 7 1.529 110.6 52.8 0.3100 20 H2 H1 E 19 16 14 1.105 104.4 63.4 0.0000 21 O2 OS E 19 16 14 1.415 109.5 -174.5 -0.4750 22 O4 OS M 14 7 6 1.430 107.9 -174.0 -0.4680 LOOP C2 C1 DONE 2,3,4,6-[BETA-D-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2346gb.dat PGB INT 0 CORRECT OMIT DU BEG -0.5820 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.384 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.471 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.225 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.282 10 O6 OS E 9 7 6 1.413 112.7 65.2 -0.457 11 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 12 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.276 14 H4 H1 E 13 7 6 1.100 109.8 66.4 0.0 15 O4 OS E 13 7 6 1.430 107.9 -174.0 -0.468 16 C3 CG M 13 7 6 1.519 110.1 -54.4 0.284 17 H3 H1 E 16 13 7 1.101 108.4 -66.7 0.0 18 O3 OS E 16 13 7 1.421 108.7 173.5 -0.471 19 C2 CG M 16 13 7 1.529 110.6 52.8 0.310 20 H2 H1 E 19 16 13 1.105 104.4 63.4 0.0 21 O2 OS M 19 16 13 1.415 109.5 -174.5 -0.476 LOOP C2 C1 DONE 1-[ALPHA-L-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1gA.dat 1gA INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.400 113.9 -60.0 0.5080 6 H1 H2 E 5 4 3 1.102 108.9 56.2 0.0000 7 O5 OS 3 5 4 3 1.435 110.8 -67.4 -0.5740 8 C5 CG 3 7 5 4 1.434 113.3 -52.8 0.2830 9 H5 H1 E 8 7 5 1.105 109.1 60.8 0.0000 10 C6 CG 3 8 7 5 1.517 106.7 177.2 0.2770 11 H61 H1 E 10 8 7 1.092 108.3 65.1 0.0000 12 H62 H1 E 10 8 7 1.093 108.8 177.1 0.0000 13 O6 OH S 10 8 7 1.413 112.7 -56.7 -0.6820 14 H6O HO E 13 10 8 0.955 108.1 -96.1 0.4180 15 C4 CG 3 8 7 5 1.519 110.6 -59.0 0.2550 16 H4 H1 E 15 8 7 1.100 109.6 -66.4 0.0000 17 O4 OH S 15 8 7 1.430 107.9 174.0 -0.7100 18 H4O HO E 17 15 8 0.958 109.2 124.8 0.4360 19 C3 CG 3 15 8 7 1.529 110.3 54.4 0.2860 20 H3 H1 E 19 15 8 1.101 109.0 67.3 0.0000 21 O3 OH S 19 15 8 1.421 106.9 -173.5 -0.6990 22 H3O HO E 21 19 15 0.976 108.5 -168.6 0.4270 23 C2 CG B 19 15 8 1.524 111.6 -53.4 0.2450 24 H2 H1 E 23 19 15 1.105 110.2 -65.2 0.0000 25 O2 OH S 23 19 15 1.415 110.7 172.4 -0.7130 26 H2O HO E 25 23 19 0.957 110.0 -44.9 0.4370 LOOP C2 C1 DONE [ALPHA-L-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 0gA.dat 0gA INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 -60.0 0.5080 5 H1 H2 E 4 3 2 1.102 108.9 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -67.4 -0.5740 7 C5 CG M 6 4 3 1.434 113.3 -52.8 0.2830 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2770 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 O6 OH S 9 7 6 1.413 112.7 -56.7 -0.6820 13 H6O HO E 12 9 7 0.955 108.1 -96.1 0.4180 14 C4 CG M 7 6 4 1.519 110.6 -59.0 0.2550 15 H4 H1 E 14 7 6 1.100 109.6 -66.4 0.0000 16 O4 OH S 14 7 6 1.430 107.9 174.0 -0.7100 17 H4O HO E 16 14 7 0.958 109.2 124.8 0.4360 18 C3 CG M 14 7 6 1.529 110.3 54.4 0.2860 19 H3 H1 E 18 14 7 1.101 109.0 67.3 0.0000 20 O3 OH S 18 14 7 1.421 106.9 -173.5 -0.6990 21 H3O HO E 20 18 14 0.976 108.5 -168.6 0.4270 22 C2 CG B 18 14 7 1.524 111.6 -53.4 0.2450 23 H2 H1 E 22 18 14 1.105 110.2 -65.2 0.0000 24 O2 OH S 22 18 14 1.415 110.7 172.4 -0.7130 25 H2O HO E 24 22 18 0.957 110.0 -44.9 0.4370 LOOP C2 C1 DONE 6-[ALPHA-L-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 6gA.dat 6gA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 -60.0 0.5080 5 H1 H2 E 4 3 2 1.102 108.9 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -67.4 -0.5740 7 C5 CG M 6 4 3 1.434 113.3 -52.8 0.2830 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C4 CG 3 7 6 4 1.519 110.6 -59.0 0.2550 10 H4 H1 E 9 7 6 1.100 109.6 -66.4 0.0000 11 O4 OH S 9 7 6 1.430 107.9 174.0 -0.7100 12 H4O HO E 11 9 7 0.958 109.2 124.8 0.4360 13 C3 CG 3 9 7 6 1.529 110.3 54.4 0.2860 14 H3 H1 E 13 9 7 1.101 109.0 67.3 0.0000 15 O3 OH S 13 9 7 1.421 106.9 -173.5 -0.6990 16 H3O HO E 15 13 9 0.976 108.5 -168.6 0.4270 17 C2 CG B 13 9 7 1.524 111.6 -53.4 0.2450 18 H2 H1 E 17 13 9 1.105 110.2 -65.2 0.0000 19 O2 OH S 17 13 9 1.415 110.7 172.4 -0.7130 20 H2O HO E 19 17 13 0.957 110.0 -44.9 0.4370 21 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2770 22 H61 H1 E 21 7 6 1.092 108.3 65.1 0.0000 23 H62 H1 E 21 7 6 1.093 108.8 177.1 0.0000 24 O6 OS M 21 7 6 1.413 112.7 -56.7 -0.4580 LOOP C2 C1 DONE 4-[ALPHA-L-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 4gA.dat 4gA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 -60.0 0.5080 5 H1 H2 E 4 3 2 1.102 108.9 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -67.4 -0.5740 7 C5 CG M 6 4 3 1.434 113.3 -52.8 0.2830 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2770 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 O6 OH S 9 7 6 1.413 112.7 -56.7 -0.6820 13 H6O HO E 12 9 7 0.955 108.1 -96.1 0.4180 14 C4 CG M 7 6 4 1.519 110.6 -59.0 0.2550 15 H4 H1 E 14 7 6 1.100 109.6 -66.4 0.0000 16 C3 CG 3 14 7 6 1.529 110.3 54.4 0.2860 17 H3 H1 E 16 14 7 1.101 109.0 67.3 0.0000 18 O3 OH S 16 14 7 1.421 106.9 -173.5 -0.6990 19 H3O HO E 18 16 14 0.976 108.5 -168.6 0.4270 20 C2 CG B 16 14 7 1.524 111.6 -53.4 0.2450 21 H2 H1 E 20 16 14 1.105 110.2 -65.2 0.0000 22 O2 OH S 20 16 14 1.415 110.7 172.4 -0.7130 23 H2O HO E 22 20 16 0.957 110.0 -44.9 0.4370 24 O4 OS M 14 7 6 1.430 107.9 174.0 -0.4680 LOOP C2 C1 DONE 3-[ALPHA-L-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 3gA.dat 3gA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 -60.0 0.5080 5 H1 H2 E 4 3 2 1.102 108.9 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -67.4 -0.5740 7 C5 CG M 6 4 3 1.434 113.3 -52.8 0.2830 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2770 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 O6 OH S 9 7 6 1.413 112.7 -56.7 -0.6820 13 H6O HO E 12 9 7 0.955 108.1 -96.1 0.4180 14 C4 CG M 7 6 4 1.519 110.6 -59.0 0.2550 15 H4 H1 E 14 7 6 1.100 109.6 -66.4 0.0000 16 O4 OH S 14 7 6 1.430 107.9 174.0 -0.7100 17 H4O HO E 16 14 7 0.958 109.2 124.8 0.4360 18 C3 CG M 14 7 6 1.529 110.3 54.4 0.2860 19 H3 H1 E 18 14 7 1.101 109.0 67.3 0.0000 20 C2 CG B 18 14 7 1.524 111.6 -53.4 0.2450 21 H2 H1 E 20 18 14 1.105 110.2 -65.2 0.0000 22 O2 OH S 20 18 14 1.415 110.7 172.4 -0.7130 23 H2O HO E 22 20 18 0.957 110.0 -44.9 0.4370 24 O3 OS M 18 14 7 1.421 106.9 -173.5 -0.4660 LOOP C2 C1 DONE 2-[ALPHA-L-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2gA.dat 2gA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 -60.0 0.5080 5 H1 H2 E 4 3 2 1.102 108.9 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -67.4 -0.5740 7 C5 CG M 6 4 3 1.434 113.3 -52.8 0.2830 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2770 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 O6 OH S 9 7 6 1.413 112.7 -56.7 -0.6820 13 H6O HO E 12 9 7 0.955 108.1 -96.1 0.4180 14 C4 CG M 7 6 4 1.519 110.6 -59.0 0.2550 15 H4 H1 E 14 7 6 1.100 109.6 -66.4 0.0000 16 O4 OH S 14 7 6 1.430 107.9 174.0 -0.7100 17 H4O HO E 16 14 7 0.958 109.2 124.8 0.4360 18 C3 CG M 14 7 6 1.529 110.3 54.4 0.2860 19 H3 H1 E 18 14 7 1.101 109.0 67.3 0.0000 20 O3 OH S 18 14 7 1.421 106.9 -173.5 -0.6990 21 H3O HO E 20 18 14 0.976 108.5 -168.6 0.4270 22 C2 CG B 18 14 7 1.524 111.6 -53.4 0.2450 23 H2 H1 E 22 18 14 1.105 110.2 -65.2 0.0000 24 O2 OS M 22 18 14 1.415 110.7 172.4 -0.4700 LOOP C2 C1 DONE 4,6-[ALPHA-L-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 46gA.dat UgA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 -60.0 0.5080 5 H1 H2 E 4 3 2 1.102 108.9 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -67.4 -0.5740 7 C5 CG M 6 4 3 1.434 113.3 -52.8 0.2830 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2770 10 O6 OS E 9 7 6 1.413 112.7 -56.7 -0.4580 11 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 12 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 13 C4 CG 3 7 6 4 1.519 110.6 -59.0 0.2550 14 H4 H1 E 13 7 6 1.100 109.6 -66.4 0.0000 15 C3 CG 3 13 7 6 1.529 110.3 54.4 0.2860 16 H3 H1 E 15 13 7 1.101 109.0 67.3 0.0000 17 O3 OH S 15 13 7 1.421 106.9 -173.5 -0.6990 18 H3O HO E 17 15 13 0.976 108.5 -168.6 0.4270 19 C2 CG B 15 13 7 1.524 111.6 -53.4 0.2450 20 H2 H1 E 19 15 13 1.105 110.2 -65.2 0.0000 21 O2 OH S 19 15 13 1.415 110.7 172.4 -0.7130 22 H2O HO E 21 19 15 0.957 110.0 -44.9 0.4370 23 O4 OS M 13 7 6 1.430 107.9 174.0 -0.4680 LOOP C2 C1 DONE 3,6-[ALPHA-L-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 36gA.dat VgA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 -60.0 0.5080 5 H1 H2 E 4 3 2 1.102 108.9 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -67.4 -0.5740 7 C5 CG M 6 4 3 1.434 113.3 -52.8 0.2830 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2770 10 O6 OS E 9 7 6 1.413 112.7 -56.7 -0.4580 11 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 12 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 13 C4 CG 3 7 6 4 1.519 110.6 -59.0 0.2550 14 H4 H1 E 13 7 6 1.100 109.6 -66.4 0.0000 15 O4 OH S 13 7 6 1.430 107.9 174.0 -0.7100 16 H4O HO E 15 13 7 0.958 109.2 124.8 0.4360 17 C3 CG 3 13 7 6 1.529 110.3 54.4 0.2860 18 H3 H1 E 17 13 7 1.101 109.0 67.3 0.0000 19 C2 CG B 17 13 7 1.524 111.6 -53.4 0.2450 20 H2 H1 E 19 17 13 1.105 110.2 -65.2 0.0000 21 O2 OH S 19 17 13 1.415 110.7 172.4 -0.7130 22 H2O HO E 21 19 16 0.957 110.0 -44.9 0.4370 23 O3 OS M 17 13 7 1.421 106.9 -173.5 -0.4660 LOOP C2 C1 DONE 2,6-[ALPHA-L-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 26gA.dat XgA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 -60.0 0.5080 5 H1 H2 E 4 3 2 1.102 108.9 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -67.4 -0.5740 7 C5 CG M 6 4 3 1.434 113.3 -52.8 0.2830 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2770 10 O6 OS E 9 7 6 1.413 112.7 -56.7 -0.4580 11 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 12 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 13 C4 CG 3 7 6 4 1.519 110.6 -59.0 0.2550 14 H4 H1 E 13 7 6 1.100 109.6 -66.4 0.0000 15 O4 OH S 13 7 6 1.430 107.9 174.0 -0.7100 16 H4O HO E 15 13 7 0.958 109.2 124.8 0.4360 17 C3 CG 3 13 7 6 1.529 110.3 54.4 0.2860 18 H3 H1 E 17 13 7 1.101 109.0 67.3 0.0000 19 O3 OH S 17 13 7 1.421 106.9 -173.5 -0.6990 20 H3O HO E 19 17 13 0.976 108.5 -168.6 0.4270 21 C2 CG B 17 13 7 1.524 111.6 -53.4 0.2450 22 H2 H1 E 21 17 13 1.105 110.2 -65.2 0.0000 23 O2 OS M 21 17 13 1.415 110.7 172.4 -0.4700 LOOP C2 C1 DONE 3,4-[ALPHA-L-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 34gA.dat WgA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 -60.0 0.5080 5 H1 H2 E 4 3 2 1.102 108.9 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -67.4 -0.5740 7 C5 CG M 6 4 3 1.434 113.3 -52.8 0.2830 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2770 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 O6 OH S 9 7 6 1.413 112.7 -56.7 -0.6820 13 H6O HO E 12 9 7 0.955 108.1 -96.1 0.4180 14 C4 CG M 7 6 4 1.519 110.6 -59.0 0.2550 15 H4 H1 E 14 7 6 1.100 109.6 -66.4 0.0000 16 C3 CG 3 14 7 6 1.529 110.3 54.4 0.2860 17 H3 H1 E 16 14 7 1.101 109.0 67.3 0.0000 18 O3 OS E 16 14 7 1.421 106.9 -173.5 -0.4660 19 C2 CG B 16 14 7 1.524 111.6 -53.4 0.2450 20 H2 H1 E 19 16 14 1.105 110.2 -65.2 0.0000 21 O2 OH S 19 16 14 1.415 110.7 172.4 -0.7130 22 H2O HO E 21 19 16 0.957 110.0 -44.9 0.4370 23 O4 OS M 14 7 6 1.430 107.9 174.0 -0.4680 LOOP C2 C1 DONE 2,4-[ALPHA-L-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 24gA.dat YgA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 -60.0 0.5080 5 H1 H2 E 4 3 2 1.102 108.9 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -67.4 -0.5740 7 C5 CG M 6 4 3 1.434 113.3 -52.8 0.2830 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2770 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 O6 OH S 9 7 6 1.413 112.7 -56.7 -0.6820 13 H6O HO E 12 9 7 0.955 108.1 -96.1 0.4180 14 C4 CG M 7 6 4 1.519 110.6 -59.0 0.2550 15 H4 H1 E 14 7 6 1.100 109.6 -66.4 0.0000 16 C3 CG 3 14 7 6 1.529 110.3 54.4 0.2860 17 H3 H1 E 16 14 7 1.101 109.0 67.3 0.0000 18 O3 OH S 16 14 7 1.421 106.9 -173.5 -0.6990 19 H3O HO E 18 16 14 0.976 108.5 -168.6 0.4270 20 C2 CG B 16 14 7 1.524 111.6 -53.4 0.2450 21 H2 H1 E 20 16 14 1.105 110.2 -65.2 0.0000 22 O2 OS E 20 16 14 1.415 110.7 172.4 -0.4700 23 O4 OS M 14 7 6 1.430 107.9 174.0 -0.4680 LOOP C2 C1 DONE 2,3-[ALPHA-L-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 23gA.dat ZgA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 -60.0 0.5080 5 H1 H2 E 4 3 2 1.102 108.9 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -67.4 -0.5740 7 C5 CG M 6 4 3 1.434 113.3 -52.8 0.2830 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2770 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 O6 OH S 9 7 6 1.413 112.7 -56.7 -0.6820 13 H6O HO E 12 9 7 0.955 108.1 -96.1 0.4180 14 C4 CG M 7 6 4 1.519 110.6 -59.0 0.2550 15 H4 H1 E 14 7 6 1.100 109.6 -66.4 0.0000 16 O4 OH S 14 7 6 1.430 107.9 174.0 -0.7100 17 H4O HO E 16 14 7 0.958 109.2 124.8 0.4360 18 C3 CG M 14 7 6 1.529 110.3 54.4 0.2860 19 H3 H1 E 18 14 7 1.101 109.0 67.3 0.0000 20 C2 CG B 18 14 7 1.524 111.6 -53.4 0.2450 21 H2 H1 E 20 18 14 1.105 110.2 -65.2 0.0000 22 O2 OS E 20 18 14 1.415 110.7 172.4 -0.4700 23 O3 OS M 18 14 7 1.421 106.9 -173.5 -0.4660 LOOP C2 C1 DONE 3,4,6-[ALPHA-L-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 346gA.dat QgA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 -60.0 0.5080 5 H1 H2 E 4 3 2 1.102 108.9 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -67.4 -0.5740 7 C5 CG M 6 4 3 1.434 113.3 -52.8 0.2830 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2770 10 O6 OS E 9 7 6 1.413 112.7 -56.7 -0.4580 11 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 12 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 13 C4 CG 3 7 6 4 1.519 110.6 -59.0 0.2550 14 H4 H1 E 13 7 6 1.100 109.6 -66.4 0.0000 15 O4 OS E 13 7 6 1.430 107.9 174.0 -0.4680 16 C3 CG 3 13 7 6 1.529 110.3 54.4 0.2860 17 H3 H1 E 16 13 7 1.101 109.0 67.3 0.0000 18 C2 CG B 16 13 7 1.524 111.6 -53.4 0.2450 19 H2 H1 E 18 16 13 1.105 110.2 -65.2 0.0000 20 O2 OH S 18 16 13 1.415 110.7 172.4 -0.7130 21 H2O HO E 20 18 16 0.957 110.0 -44.9 0.4370 22 O3 OS M 16 13 7 1.421 106.9 -173.5 -0.4660 LOOP C2 C1 DONE 2,4,6-[ALPHA-L-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 246gA.dat RgA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 -60.0 0.5080 5 H1 H2 E 4 3 2 1.102 108.9 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -67.4 -0.5740 7 C5 CG M 6 4 3 1.434 113.3 -52.8 0.2830 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2770 10 O6 OS E 9 7 6 1.413 112.7 -56.7 -0.4580 11 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 12 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 13 C4 CG 3 7 6 4 1.519 110.6 -59.0 0.2550 14 H4 H1 E 13 7 6 1.100 109.6 -66.4 0.0000 15 O4 OS E 13 7 6 1.430 107.9 174.0 -0.4680 16 C3 CG 3 13 7 6 1.529 110.3 54.4 0.2860 17 H3 H1 E 16 13 7 1.101 109.0 67.3 0.0000 18 O3 OH S 16 13 7 1.421 106.9 -173.5 -0.6990 19 H3O HO E 18 16 13 0.976 108.5 -168.6 0.4270 20 C2 CG B 16 13 7 1.524 111.6 -53.4 0.2450 21 H2 H1 E 20 16 13 1.105 110.2 -65.2 0.0000 22 O2 OS M 20 16 13 1.415 110.7 172.4 -0.4700 LOOP C2 C1 DONE 2,3,6-[ALPHA-L-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 236gA.dat SgA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 -60.0 0.5080 5 H1 H2 E 4 3 2 1.102 108.9 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -67.4 -0.5740 7 C5 CG M 6 4 3 1.434 113.3 -52.8 0.2830 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2770 10 O6 OS E 9 7 6 1.413 112.7 -56.7 -0.4580 11 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 12 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 13 C4 CG 3 7 6 4 1.519 110.6 -59.0 0.2550 14 H4 H1 E 13 7 6 1.100 109.6 -66.4 0.0000 15 O4 OH S 13 7 6 1.430 107.9 174.0 -0.7100 16 H4O HO E 15 13 7 0.958 109.2 124.8 0.4360 17 C3 CG 3 13 7 6 1.529 110.3 54.4 0.2860 18 H3 H1 E 17 13 7 1.101 109.0 67.3 0.0000 19 O3 OS E 17 13 7 1.421 106.9 -173.5 -0.4660 20 C2 CG B 17 13 7 1.524 111.6 -53.4 0.2450 21 H2 H1 E 20 17 13 1.105 110.2 -65.2 0.0000 22 O2 OS M 20 17 13 1.415 110.7 172.4 -0.4700 LOOP C2 C1 DONE 2,3,4-[ALPHA-L-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 234gA.dat TgA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 -60.0 0.5080 5 H1 H2 E 4 3 2 1.102 108.9 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -67.4 -0.5740 7 C5 CG M 6 4 3 1.434 113.3 -52.8 0.2830 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2770 10 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 12 O6 OH S 9 7 6 1.413 112.7 -56.7 -0.6820 13 H6O HO E 12 9 7 0.955 108.1 -96.1 0.4180 14 C4 CG M 7 6 4 1.519 110.6 -59.0 0.2550 15 H4 H1 E 14 7 6 1.100 109.6 -66.4 0.0000 16 C3 CG 3 14 7 6 1.529 110.3 54.4 0.2860 17 H3 H1 E 16 14 7 1.101 109.0 67.3 0.0000 18 O3 OS E 16 14 7 1.421 106.9 -173.5 -0.4660 19 C2 CG B 16 14 7 1.524 111.6 -53.4 0.2450 20 H2 H1 E 19 16 14 1.105 110.2 -65.2 0.0000 21 O2 OS E 19 16 14 1.415 110.7 172.4 -0.4700 22 O4 OS M 14 7 6 1.430 107.9 174.0 -0.4680 LOOP C2 C1 DONE 2,3,4,6-[ALPHA-L-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2346gA.dat PgA INT 0 CORRECT OMIT DU BEG -0.5820 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 -60.0 0.5080 5 H1 H2 E 4 3 2 1.102 108.9 56.2 0.0000 6 O5 OS M 4 3 2 1.435 110.8 -67.4 -0.5740 7 C5 CG M 6 4 3 1.434 113.3 -52.8 0.2830 8 H5 H1 E 7 6 4 1.105 109.1 60.8 0.0000 9 C6 CG 3 7 6 4 1.517 106.7 177.2 0.2770 10 O6 OS E 9 7 6 1.413 112.7 -56.7 -0.4580 11 H61 H1 E 9 7 6 1.092 108.3 65.1 0.0000 12 H62 H1 E 9 7 6 1.093 108.8 177.1 0.0000 13 C4 CG 3 7 6 4 1.519 110.6 -59.0 0.2550 14 H4 H1 E 13 7 6 1.100 109.6 -66.4 0.0000 15 O4 OS E 13 7 6 1.430 107.9 174.0 -0.4680 16 C3 CG 3 13 7 6 1.529 110.3 54.4 0.2860 17 H3 H1 E 16 13 7 1.101 109.0 67.3 0.0000 18 O3 OS E 16 13 7 1.421 106.9 -173.5 -0.4660 19 C2 CG B 16 13 7 1.524 111.6 -53.4 0.2450 20 H2 H1 E 19 16 13 1.105 110.2 -65.2 0.0000 21 O2 OS M 19 16 13 1.415 110.7 172.4 -0.4700 LOOP C2 C1 DONE [BETA-L-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1gB.dat 1gB INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.421 113.3 60.0 0.3840 6 H1 H2 E 5 4 3 1.102 111.6 -60.7 0.0000 7 C2 CG 3 5 4 3 1.529 110.6 180.0 0.3100 8 H2 H1 E 7 5 4 1.105 104.4 -59.2 0.0000 9 O2 OH S 7 5 4 1.415 109.5 66.0 -0.7180 10 H2O HO E 9 7 5 0.957 110.0 -89.3 0.4370 11 C3 CG 3 7 5 4 1.519 110.1 -173.1 0.2840 12 H3 H1 E 11 7 5 1.101 108.4 -65.8 0.0000 13 O3 OH S 11 7 5 1.421 108.7 173.3 -0.7090 14 H3O HO E 13 11 7 0.976 108.5 -172.4 0.4320 15 C4 CG 3 11 7 5 1.528 110.8 53.3 0.2760 16 H4 H1 E 15 11 7 1.100 109.8 66.4 0.0000 17 O4 OH S 15 11 7 1.430 107.9 -173.0 -0.7140 18 H4O HO E 17 15 11 0.958 109.2 60.0 0.4400 19 C5 CG 3 15 11 7 1.435 114.3 -52.7 0.2250 20 H5 H1 E 19 15 11 1.105 109.1 -66.0 0.0000 21 O5 OS E 19 15 11 1.412 112.9 54.9 -0.4710 22 C6 CG 3 19 15 11 1.517 106.6 174.2 0.2820 23 H61 H1 E 22 19 15 1.092 108.3 -63.1 0.0000 24 H62 H1 E 22 19 15 1.093 108.8 55.9 0.0000 25 O6 OH S 22 19 15 1.413 112.7 172.7 -0.6880 26 H6O HO E 25 22 19 0.955 108.1 58.1 0.4240 LOOP O5 C1 DONE [BETA-L-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 0gB.dat 0gB INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3840 5 H1 H2 E 4 3 2 1.102 111.6 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 110.6 180.0 0.3100 7 H2 H1 E 6 4 3 1.105 104.4 -59.2 0.0000 8 O2 OH S 6 4 3 1.415 109.5 66.0 -0.7180 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4370 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2840 11 H3 H1 E 10 6 4 1.101 108.4 -65.8 0.0000 12 O3 OH S 10 6 4 1.421 108.7 173.3 -0.7090 13 H3O HO E 12 10 6 0.976 108.5 -172.4 0.4320 14 C4 CG M 10 6 4 1.528 110.8 53.3 0.2760 15 H4 H1 E 14 10 6 1.100 109.8 66.4 0.0000 16 O4 OH S 14 10 6 1.430 107.9 -173.0 -0.7140 17 H4O HO E 16 14 10 0.958 109.2 60.0 0.4400 18 C5 CG M 14 10 6 1.435 114.3 -52.7 0.2250 19 H5 H1 E 18 14 10 1.105 109.1 -66.0 0.0000 20 O5 OS E 18 14 10 1.412 112.9 54.9 -0.4710 21 C6 CG 3 18 14 10 1.517 106.6 174.2 0.2820 22 H61 H1 E 21 18 14 1.092 108.3 -63.1 0.0000 23 H62 H1 E 21 18 14 1.093 108.8 55.9 0.0000 24 O6 OH S 21 18 14 1.413 112.7 172.7 -0.6880 25 H6O HO E 24 21 18 0.955 108.1 58.1 0.4240 LOOP O5 C1 DONE 2-[BETA-L-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2gB.dat 2gB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3840 5 H1 H2 E 4 3 2 1.102 111.6 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 110.6 180.0 0.3100 7 H2 H1 E 6 4 3 1.105 104.4 -59.2 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2840 9 H3 H1 E 8 6 4 1.101 108.4 -65.8 0.0000 10 O3 OH S 8 6 4 1.421 108.7 173.3 -0.7090 11 H3O HO E 10 8 6 0.976 108.5 -172.4 0.4320 12 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2760 13 H4 H1 E 12 8 6 1.100 109.8 66.4 0.0000 14 O4 OH S 12 8 6 1.430 107.9 -173.0 -0.7140 15 H4O HO E 14 12 8 0.958 109.2 60.0 0.4400 16 C5 CG 3 12 8 6 1.435 114.3 -52.7 0.2250 17 H5 H1 E 16 12 8 1.105 109.1 -66.0 0.0000 18 O5 OS E 16 12 8 1.412 112.9 54.9 -0.4710 19 C6 CG 3 16 12 8 1.517 106.6 174.2 0.2820 20 H61 H1 E 19 16 12 1.092 108.3 -63.1 0.0000 21 H62 H1 E 19 16 12 1.093 108.8 55.9 0.0000 22 O6 OH S 19 16 12 1.413 112.7 172.7 -0.6880 23 H6O HO E 22 19 16 0.955 108.1 58.1 0.4240 24 O2 OS M 6 4 3 1.415 109.5 66.0 -0.4750 LOOP O5 C1 DONE 3-[BETA-L-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 3gB.dat 3gB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3840 5 H1 H2 E 4 3 2 1.102 111.6 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 110.6 180.0 0.3100 7 H2 H1 E 6 4 3 1.105 104.4 -59.2 0.0000 8 O2 OH S 6 4 3 1.415 109.5 66.0 -0.7180 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4370 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2840 11 H3 H1 E 10 6 4 1.101 108.4 -65.8 0.0000 12 C4 CG 3 10 6 4 1.528 110.8 53.3 0.2760 13 H4 H1 E 12 10 6 1.100 109.8 66.4 0.0000 14 O4 OH S 12 10 6 1.430 107.9 -173.0 -0.7140 15 H4O HO E 14 12 10 0.958 109.2 60.0 0.4400 16 C5 CG 3 12 10 6 1.435 114.3 -52.7 0.2250 17 H5 H1 E 16 12 10 1.105 109.1 -66.0 0.0000 18 O5 OS E 16 12 10 1.412 112.9 54.9 -0.4710 19 C6 CG 3 16 12 10 1.517 106.6 174.2 0.2820 20 H61 H1 E 19 16 12 1.092 108.3 -63.1 0.0000 21 H62 H1 E 19 16 12 1.093 108.8 55.9 0.0000 22 O6 OH S 19 16 12 1.413 112.7 172.7 -0.6880 23 H6O HO E 22 19 16 0.955 108.1 58.1 0.4240 24 O3 OS M 10 6 4 1.421 108.7 173.3 -0.4710 LOOP O5 C1 DONE 4-[BETA-L-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 4gB.dat 4gB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3840 5 H1 H2 E 4 3 2 1.102 111.6 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 110.6 180.0 0.3100 7 H2 H1 E 6 4 3 1.105 104.4 -59.2 0.0000 8 O2 OH S 6 4 3 1.415 109.5 66.0 -0.7180 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4370 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2840 11 H3 H1 E 10 6 4 1.101 108.4 -65.8 0.0000 12 O3 OH S 10 6 4 1.421 108.7 173.3 -0.7090 13 H3O HO E 12 10 6 0.976 108.5 -172.4 0.4320 14 C4 CG M 10 6 4 1.528 110.8 53.3 0.2760 15 H4 H1 E 14 10 6 1.100 109.8 66.4 0.0000 16 C5 CG 3 14 10 6 1.435 114.3 -52.7 0.2250 17 H5 H1 E 16 14 10 1.105 109.1 -66.0 0.0000 18 O5 OS E 16 14 10 1.412 112.9 54.9 -0.4710 19 C6 CG 3 16 14 10 1.517 106.6 174.2 0.2820 20 H61 H1 E 19 16 14 1.092 108.3 -63.1 0.0000 21 H62 H1 E 19 16 14 1.093 108.8 55.9 0.0000 22 O6 OH S 19 16 14 1.413 112.7 172.7 -0.6880 23 H6O HO E 22 19 16 0.955 108.1 58.1 0.4240 24 O4 OS M 14 10 6 1.430 107.9 -173.0 -0.4680 LOOP O5 C1 DONE 6-[BETA-L-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 6gB.dat 6gB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3840 5 H1 H2 E 4 3 2 1.102 111.6 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 110.6 180.0 0.3100 7 H2 H1 E 6 4 3 1.105 104.4 -59.2 0.0000 8 O2 OH S 6 4 3 1.415 109.5 66.0 -0.7180 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4370 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2840 11 H3 H1 E 10 6 4 1.101 108.4 -65.8 0.0000 12 O3 OH S 10 6 4 1.421 108.7 173.3 -0.7090 13 H3O HO E 12 10 6 0.976 108.5 -172.4 0.4320 14 C4 CG M 10 6 4 1.528 110.8 53.3 0.2760 15 H4 H1 E 14 10 6 1.100 109.8 66.4 0.0000 16 O4 OH S 14 10 6 1.430 107.9 -173.0 -0.7140 17 H4O HO E 16 14 10 0.958 109.2 60.0 0.4400 18 C5 CG M 14 10 6 1.435 114.3 -52.7 0.2250 19 H5 H1 E 18 14 10 1.105 109.1 -66.0 0.0000 20 O5 OS E 18 14 10 1.412 112.9 54.9 -0.4710 21 C6 CG 3 18 14 10 1.517 106.6 174.2 0.2820 22 H61 H1 E 21 18 14 1.092 108.3 -63.1 0.0000 23 H62 H1 E 21 18 14 1.093 108.8 55.9 0.0000 24 O6 OS M 21 18 14 1.413 112.7 172.7 -0.4580 LOOP O5 C1 DONE 2,3-[BETA-L-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 23gB.dat ZgB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3840 5 H1 H2 E 4 3 2 1.102 111.6 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 110.6 180.0 0.3100 7 H2 H1 E 6 4 3 1.105 104.4 -59.2 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2840 9 H3 H1 E 8 6 4 1.101 108.4 -65.8 0.0000 10 O3 OS E 8 6 4 1.421 108.7 173.3 -0.4710 11 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2760 12 H4 H1 E 11 8 6 1.100 109.8 66.4 0.0000 13 O4 OH S 11 8 6 1.430 107.9 -173.0 -0.7140 14 H4O HO E 13 11 8 0.958 109.2 60.0 0.4400 15 C5 CG 3 11 8 6 1.435 114.3 -52.7 0.2250 16 H5 H1 E 15 11 8 1.105 109.1 -66.0 0.0000 17 O5 OS E 15 11 8 1.412 112.9 54.9 -0.4710 18 C6 CG 3 15 11 8 1.517 106.6 174.2 0.2820 19 H61 H1 E 18 15 11 1.092 108.3 -63.1 0.0000 20 H62 H1 E 18 15 11 1.093 108.8 55.9 0.0000 21 O6 OH S 18 15 11 1.413 112.7 172.7 -0.6880 22 H6O HO E 21 18 15 0.955 108.1 58.1 0.4240 23 O2 OS M 6 4 3 1.415 109.5 66.0 -0.4750 LOOP O5 C1 DONE 2,4-[BETA-L-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 24gB.dat YgB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3840 5 H1 H2 E 4 3 2 1.102 111.6 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 110.6 180.0 0.3100 7 H2 H1 E 6 4 3 1.105 104.4 -59.2 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2840 9 H3 H1 E 8 6 4 1.101 108.4 -65.8 0.0000 10 O3 OH S 8 6 4 1.421 108.7 173.3 -0.7090 11 H3O HO E 10 8 6 0.976 108.5 -172.4 0.4320 12 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2760 13 H4 H1 E 12 8 6 1.100 109.8 66.4 0.0000 14 O4 OS E 12 8 6 1.430 107.9 -173.0 -0.4680 15 C5 CG 3 12 8 6 1.435 114.3 -52.7 0.2250 16 H5 H1 E 15 12 8 1.105 109.1 -66.0 0.0000 17 O5 OS E 15 12 8 1.412 112.9 54.9 -0.4710 18 C6 CG 3 15 12 8 1.517 106.6 174.2 0.2820 19 H61 H1 E 18 15 12 1.092 108.3 -63.1 0.0000 20 H62 H1 E 18 15 12 1.093 108.8 55.9 0.0000 21 O6 OH S 18 15 12 1.413 112.7 172.7 -0.6880 22 H6O HO E 21 18 15 0.955 108.1 58.1 0.4240 23 O2 OS M 6 4 3 1.415 109.5 66.0 -0.4750 LOOP O5 C1 DONE 2,6-[BETA-L-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 26gB.dat XgB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3840 5 H1 H2 E 4 3 2 1.102 111.6 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 110.6 180.0 0.3100 7 H2 H1 E 6 4 3 1.105 104.4 -59.2 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2840 9 H3 H1 E 8 6 4 1.101 108.4 -65.8 0.0000 10 O3 OH S 8 6 4 1.421 108.7 173.3 -0.7090 11 H3O HO E 10 8 6 0.976 108.5 -172.4 0.4320 12 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2760 13 H4 H1 E 12 8 6 1.100 109.8 66.4 0.0000 14 O4 OH S 12 8 6 1.430 107.9 -173.0 -0.7140 15 H4O HO E 14 12 8 0.958 109.2 60.0 0.4400 16 C5 CG 3 12 8 6 1.435 114.3 -52.7 0.2250 17 H5 H1 E 16 12 8 1.105 109.1 -66.0 0.0000 18 O5 OS E 16 12 8 1.412 112.9 54.9 -0.4710 19 C6 CG 3 16 12 8 1.517 106.6 174.2 0.2820 20 H61 H1 E 19 16 12 1.092 108.3 -63.1 0.0000 21 H62 H1 E 19 16 12 1.093 108.8 55.9 0.0000 22 O6 OS E 19 16 12 1.413 112.7 172.7 -0.4580 23 O2 OS M 6 4 3 1.415 109.5 66.0 -0.4750 LOOP O5 C1 DONE 3,4-[BETA-L-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 34gB.dat WgB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3840 5 H1 H2 E 4 3 2 1.102 111.6 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 110.6 180.0 0.3100 7 H2 H1 E 6 4 3 1.105 104.4 -59.2 0.0000 8 O2 OH S 6 4 3 1.415 109.5 66.0 -0.7180 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4370 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2840 11 H3 H1 E 10 6 4 1.101 108.4 -65.8 0.0000 12 C4 CG 3 10 6 4 1.528 110.8 53.3 0.2760 13 H4 H1 E 12 10 6 1.100 109.8 66.4 0.0000 14 O4 OS E 12 10 6 1.430 107.9 -173.0 -0.4680 15 C5 CG 3 12 10 6 1.435 114.3 -52.7 0.2250 16 H5 H1 E 15 12 10 1.105 109.1 -66.0 0.0000 17 O5 OS E 15 12 10 1.412 112.9 54.9 -0.4710 18 C6 CG 3 15 12 10 1.517 106.6 174.2 0.2820 19 H61 H1 E 18 15 12 1.092 108.3 -63.1 0.0000 20 H62 H1 E 18 15 12 1.093 108.8 55.9 0.0000 21 O6 OH S 18 15 12 1.413 112.7 172.7 -0.6880 22 H6O HO E 21 18 15 0.955 108.1 58.1 0.4240 23 O3 OS M 10 6 4 1.421 108.7 173.3 -0.4710 LOOP O5 C1 DONE 3,6-[BETA-L-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 36gB.dat VgB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3840 5 H1 H2 E 4 3 2 1.102 111.6 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 110.6 180.0 0.3100 7 H2 H1 E 6 4 3 1.105 104.4 -59.2 0.0000 8 O2 OH S 6 4 3 1.415 109.5 66.0 -0.7180 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4370 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2840 11 H3 H1 E 10 6 4 1.101 108.4 -65.8 0.0000 12 C4 CG 3 10 6 4 1.528 110.8 53.3 0.2760 13 H4 H1 E 12 10 6 1.100 109.8 66.4 0.0000 14 O4 OH S 12 10 6 1.430 107.9 -173.0 -0.7140 15 H4O HO E 14 12 10 0.958 109.2 60.0 0.4400 16 C5 CG 3 12 10 6 1.435 114.3 -52.7 0.2250 17 H5 H1 E 16 12 10 1.105 109.1 -66.0 0.0000 18 O5 OS E 16 12 10 1.412 112.9 54.9 -0.4710 19 C6 CG 3 16 12 10 1.517 106.6 174.2 0.2820 20 H61 H1 E 19 16 12 1.092 108.3 -63.1 0.0000 21 H62 H1 E 19 16 12 1.093 108.8 55.9 0.0000 22 O6 OS E 19 16 12 1.413 112.7 172.7 -0.4580 23 O3 OS M 10 6 4 1.421 108.7 173.3 -0.4710 LOOP O5 C1 DONE 4,6-[BETA-L-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 46gB.dat UgB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3840 5 H1 H2 E 4 3 2 1.102 111.6 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 110.6 180.0 0.3100 7 H2 H1 E 6 4 3 1.105 104.4 -59.2 0.0000 8 O2 OH S 6 4 3 1.415 109.5 66.0 -0.7180 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4370 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2840 11 H3 H1 E 10 6 4 1.101 108.4 -65.8 0.0000 12 O3 OH S 10 6 4 1.421 108.7 173.3 -0.7090 13 H3O HO E 12 10 6 0.976 108.5 -172.4 0.4320 14 C4 CG M 10 6 4 1.528 110.8 53.3 0.2760 15 H4 H1 E 14 10 6 1.100 109.8 66.4 0.0000 16 C5 CG 3 14 10 6 1.435 114.3 -52.7 0.2250 17 H5 H1 E 16 14 10 1.105 109.1 -66.0 0.0000 18 O5 OS E 16 14 10 1.412 112.9 54.9 -0.4710 19 C6 CG 3 16 14 10 1.517 106.6 174.2 0.2820 20 H61 H1 E 19 16 14 1.092 108.3 -63.1 0.0000 21 H62 H1 E 19 16 14 1.093 108.8 55.9 0.0000 22 O6 OS E 19 16 14 1.413 112.7 172.7 -0.4580 23 O4 OS M 14 10 6 1.430 107.9 -173.0 -0.4680 LOOP O5 C1 DONE 2,3,4-[BETA-L-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 234gB.dat TgB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3840 5 H1 H2 E 4 3 2 1.102 111.6 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 110.6 180.0 0.3100 7 H2 H1 E 6 4 3 1.105 104.4 -59.2 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2840 9 H3 H1 E 8 6 4 1.101 108.4 -65.8 0.0000 10 O3 OS E 8 6 4 1.421 108.7 173.3 -0.4710 11 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2760 12 H4 H1 E 11 8 6 1.100 109.8 66.4 0.0000 13 O4 OS E 11 8 6 1.430 107.9 -173.0 -0.4680 14 C5 CG 3 11 8 6 1.435 114.3 -52.7 0.2250 15 H5 H1 E 14 11 8 1.105 109.1 -66.0 0.0000 16 O5 OS E 14 11 8 1.412 112.9 54.9 -0.4710 17 C6 CG 3 14 11 8 1.517 106.6 174.2 0.2820 18 H61 H1 E 17 14 11 1.092 108.3 -63.1 0.0000 19 H62 H1 E 17 14 11 1.093 108.8 55.9 0.0000 20 O6 OH S 17 14 11 1.413 112.7 172.7 -0.6880 21 H6O HO E 20 17 14 0.955 108.1 58.1 0.4240 22 O2 OS M 6 4 3 1.415 109.5 66.0 -0.4750 LOOP O5 C1 DONE 2,3,6-[BETA-L-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 236gB.dat SgB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3840 5 H1 H2 E 4 3 2 1.102 111.6 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 110.6 180.0 0.3100 7 H2 H1 E 6 4 3 1.105 104.4 -59.2 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2840 9 H3 H1 E 8 6 4 1.101 108.4 -65.8 0.0000 10 O3 OS E 8 6 4 1.421 108.7 173.3 -0.4710 11 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2760 12 H4 H1 E 11 8 6 1.100 109.8 66.4 0.0000 13 O4 OH S 11 8 6 1.430 107.9 -173.0 -0.7140 14 H4O HO E 13 11 8 0.958 109.2 60.0 0.4400 15 C5 CG 3 11 8 6 1.435 114.3 -52.7 0.2250 16 H5 H1 E 15 11 8 1.105 109.1 -66.0 0.0000 17 O5 OS E 15 11 8 1.412 112.9 54.9 -0.4710 18 C6 CG 3 15 11 8 1.517 106.6 174.2 0.2820 19 H61 H1 E 18 15 11 1.092 108.3 -63.1 0.0000 20 H62 H1 E 18 15 11 1.093 108.8 55.9 0.0000 21 O6 OS E 18 15 11 1.413 112.7 172.7 -0.4580 22 O2 OS M 6 4 3 1.415 109.5 66.0 -0.4750 LOOP O5 C1 DONE 2,4,6-[BETA-L-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 246gB.dat RgB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3840 5 H1 H2 E 4 3 2 1.102 111.6 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 110.6 180.0 0.3100 7 H2 H1 E 6 4 3 1.105 104.4 -59.2 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2840 9 H3 H1 E 8 6 4 1.101 108.4 -65.8 0.0000 10 O3 OH S 8 6 4 1.421 108.7 173.3 -0.7090 11 H3O HO E 10 8 6 0.976 108.5 -172.4 0.4320 12 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2760 13 H4 H1 E 12 8 6 1.100 109.8 66.4 0.0000 14 O4 OS E 12 8 6 1.430 107.9 -173.0 -0.4680 15 C5 CG 3 12 8 6 1.435 114.3 -52.7 0.2250 16 H5 H1 E 15 12 8 1.105 109.1 -66.0 0.0000 17 O5 OS E 15 12 8 1.412 112.9 54.9 -0.4710 18 C6 CG 3 15 12 8 1.517 106.6 174.2 0.2820 19 H61 H1 E 18 15 12 1.092 108.3 -63.1 0.0000 20 H62 H1 E 18 15 12 1.093 108.8 55.9 0.0000 21 O6 OS E 18 15 12 1.413 112.7 172.7 -0.4580 22 O2 OS M 6 4 3 1.415 109.5 66.0 -0.4750 LOOP O5 C1 DONE 3,4,6-[BETA-L-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 346gB.dat QgB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3840 5 H1 H2 E 4 3 2 1.102 111.6 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 110.6 180.0 0.3100 7 H2 H1 E 6 4 3 1.105 104.4 -59.2 0.0000 8 O2 OH S 6 4 3 1.415 109.5 66.0 -0.7180 9 H2O HO E 8 6 4 0.957 110.0 -89.3 0.4370 10 C3 CG M 6 4 3 1.519 110.1 -173.1 0.2840 11 H3 H1 E 10 6 4 1.101 108.4 -65.8 0.0000 12 C4 CG 3 10 6 4 1.528 110.8 53.3 0.2760 13 H4 H1 E 12 10 6 1.100 109.8 66.4 0.0000 14 O4 OS E 12 10 6 1.430 107.9 -173.0 -0.4680 15 C5 CG 3 12 10 6 1.435 114.3 -52.7 0.2250 16 H5 H1 E 15 12 10 1.105 109.1 -66.0 0.0000 17 O5 OS E 15 12 10 1.412 112.9 54.9 -0.4710 18 C6 CG 3 15 12 10 1.517 106.6 174.2 0.2820 19 H61 H1 E 18 15 12 1.092 108.3 -63.1 0.0000 20 H62 H1 E 18 15 12 1.093 108.8 55.9 0.0000 21 O6 OS E 18 15 12 1.413 112.7 172.7 -0.4580 22 O3 OS M 10 6 4 1.421 108.7 173.3 -0.4710 LOOP O5 C1 DONE 2,3,4,6-[BETA-L-GLUCO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2346gB.dat PgB INT 0 CORRECT OMIT DU BEG -0.5820 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.3840 5 H1 H2 E 4 3 2 1.102 111.6 -60.7 0.0000 6 C2 CG M 4 3 2 1.529 110.6 180.0 0.3100 7 H2 H1 E 6 4 3 1.105 104.4 -59.2 0.0000 8 C3 CG 3 6 4 3 1.519 110.1 -173.1 0.2840 9 H3 H1 E 8 6 4 1.101 108.4 -65.8 0.0000 10 O3 OS E 8 6 4 1.421 108.7 173.3 -0.4710 11 C4 CG 3 8 6 4 1.528 110.8 53.3 0.2760 12 H4 H1 E 11 8 6 1.100 109.8 66.4 0.0000 13 O4 OS E 11 8 6 1.430 107.9 -173.0 -0.4680 14 C5 CG 3 11 8 6 1.435 114.3 -52.7 0.2250 15 H5 H1 E 14 11 8 1.105 109.1 -66.0 0.0000 16 O5 OS E 14 11 8 1.412 112.9 54.9 -0.4710 17 C6 CG 3 14 11 8 1.517 106.6 174.2 0.2820 18 H61 H1 E 17 14 11 1.092 108.3 -63.1 0.0000 19 H62 H1 E 17 14 11 1.093 108.8 55.9 0.0000 20 O6 OS E 17 14 11 1.413 112.7 172.7 -0.4580 21 O2 OS M 6 4 3 1.415 109.5 66.0 -0.4750 LOOP O5 C1 DONE 1-ACETAMIDO-A-D-GLUCO- hf/6-31g* RESP0.010 1YA.dat 1YA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.430 109.5 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.421 109.2 -178.5 0.4680 6 H1 H2 E 5 4 3 1.090 99.8 -58.1 0.0000 7 C2 CG 3 5 4 3 1.534 108.4 -170.8 0.2450 8 H2 H1 E 7 5 4 1.090 107.9 173.1 0.0000 9 N2 N B 7 5 4 1.457 111.1 54.0 -0.5520 10 H2N H E 9 7 5 0.990 117.6 -59.2 0.2360 11 C2N C B 9 7 5 1.346 122.2 140.9 0.5880 12 O2N O E 11 9 7 1.235 123.1 -9.6 -0.5790 13 CME CG 3 11 9 7 1.508 116.0 169.9 0.0630 14 H1M HC E 13 11 9 1.090 107.3 -97.2 0.0000 15 H2M HC E 13 11 9 1.090 110.2 134.2 0.0000 16 H3M HC E 13 11 9 1.090 111.9 13.7 0.0000 17 C3 CG 3 7 5 4 1.530 110.1 -68.5 0.1650 18 H3 H1 E 17 7 5 1.090 105.9 65.7 0.0000 19 O3 OH S 17 7 5 1.430 109.7 -174.9 -0.6300 20 H3O HO E 19 17 7 0.950 109.2 -118.3 0.4130 21 C4 CG 3 17 7 5 1.521 110.9 -54.6 0.3220 22 H4 H1 E 21 17 7 1.090 108.2 -62.9 0.0000 23 O4 OH S 21 17 7 1.435 110.1 175.4 -0.7330 24 H4O HO E 23 21 17 0.949 112.0 43.3 0.4490 25 C5 CG 3 21 17 7 1.528 108.7 56.8 0.2460 26 H5 H1 E 25 21 17 1.090 110.7 59.8 0.0000 27 O5 OS E 25 21 17 1.448 108.4 -58.4 -0.5680 28 C6 CG 3 25 21 17 1.514 114.7 -177.5 0.3280 29 H61 H1 E 28 25 21 1.090 107.4 179.3 0.0000 30 H62 H1 E 28 25 21 1.090 107.3 -62.6 0.0000 31 O6 OH S 28 25 21 1.416 110.4 59.4 -0.6880 32 H6O HO E 31 28 25 0.950 103.2 -159.6 0.4210 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 0-ACETAMIDO-A-D-GLUCO- hf/6-31g* RESP0.010 0YA.dat 0YA INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.430 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.390 109.2 -178.5 0.4680 5 H1 H2 E 4 3 2 1.090 99.8 -58.1 0.0000 6 C2 CG M 4 3 2 1.534 108.4 -170.8 0.2450 7 H2 H1 E 6 4 3 1.090 107.9 173.1 0.0000 8 N2 N B 6 4 3 1.457 111.1 54.0 -0.5520 9 H2N H E 8 6 4 0.990 117.6 -59.2 0.2360 10 C2N C B 8 6 4 1.346 122.2 140.9 0.5880 11 O2N O E 10 8 6 1.235 123.1 -9.6 -0.5790 12 CME CG 3 10 8 6 1.508 116.0 169.9 0.0630 13 H1M HC E 12 10 8 1.090 107.3 -97.2 0.0000 14 H2M HC E 12 10 8 1.090 110.2 134.2 0.0000 15 H3M HC E 12 10 8 1.090 111.9 13.7 0.0000 16 C3 CG M 6 4 3 1.530 110.1 -68.5 0.1650 17 H3 H1 E 16 6 4 1.090 105.9 65.7 0.0000 18 O3 OH S 16 6 4 1.430 109.7 -174.9 -0.6300 19 H3O HO E 18 16 6 0.950 109.2 -118.3 0.4130 20 C4 CG M 16 6 4 1.521 110.9 -54.6 0.3220 21 H4 H1 E 20 16 6 1.090 108.2 -62.9 0.0000 22 O4 OH S 20 16 6 1.435 110.1 175.4 -0.7330 23 H4O HO E 22 20 16 0.949 112.0 43.3 0.4490 24 C5 CG M 20 16 6 1.528 108.7 56.8 0.2460 25 H5 H1 E 24 20 16 1.090 110.7 59.8 0.0000 26 O5 OS E 24 20 16 1.448 108.4 -58.4 -0.5680 27 C6 CG 3 24 20 16 1.514 114.7 -177.5 0.3280 28 H61 H1 E 27 24 20 1.090 107.4 179.3 0.0000 29 H62 H1 E 27 24 20 1.090 107.3 -62.6 0.0000 30 O6 OH S 27 24 20 1.416 110.4 59.4 -0.6880 31 H6O HO E 30 27 24 0.950 103.2 -159.6 0.4210 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3-ACETAMIDO-A-D-GLUCO- hf/6-31g* RESP0.010 3YA.dat 3YA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.430 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.390 109.2 -178.5 0.4680 5 H1 H2 E 4 3 2 1.090 99.8 -58.1 0.0000 6 C2 CG M 4 3 2 1.534 108.4 -170.8 0.2450 7 H2 H1 E 6 4 3 1.090 107.9 173.1 0.0000 8 N2 N B 6 4 3 1.457 111.1 54.0 -0.5520 9 H2N H E 8 6 4 0.990 117.6 -59.2 0.2360 10 C2N C B 8 6 4 1.346 122.2 140.9 0.5880 11 O2N O E 10 8 6 1.235 123.1 -9.6 -0.5790 12 CME CG 3 10 8 6 1.508 116.0 169.9 0.0630 13 H1M HC E 12 10 8 1.090 107.3 -97.2 0.0000 14 H2M HC E 12 10 8 1.090 110.2 134.2 0.0000 15 H3M HC E 12 10 8 1.090 111.9 13.7 0.0000 16 C3 CG M 6 4 3 1.530 110.1 -68.5 0.1650 17 H3 H1 E 16 6 4 1.090 105.9 65.7 0.0000 18 C4 CG 3 16 6 4 1.521 110.9 -54.6 0.3220 19 H4 H1 E 18 16 6 1.090 108.2 -62.9 0.0000 20 O4 OH S 18 16 6 1.435 110.1 175.4 -0.7330 21 H4O HO E 20 18 16 0.949 112.0 43.3 0.4490 22 C5 CG 3 18 16 6 1.528 108.7 56.8 0.2460 23 H5 H1 E 22 18 16 1.090 110.7 59.8 0.0000 24 O5 OS E 22 18 16 1.448 108.4 -58.4 -0.5680 25 C6 CG 3 22 18 16 1.514 114.7 -177.5 0.3280 26 H61 H1 E 25 22 18 1.090 107.4 179.3 0.0000 27 H62 H1 E 25 22 18 1.090 107.3 -62.6 0.0000 28 O6 OH S 25 22 18 1.416 110.4 59.4 -0.6880 29 H6O HO E 28 25 22 0.950 103.2 -159.6 0.4210 30 O3 OS M 16 6 4 1.430 109.7 -174.9 -0.4110 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 4-ACETAMIDO-A-D-GLUCO- hf/6-31g* RESP0.010 4YA.dat 4YA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.430 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.390 109.2 -178.5 0.4680 5 H1 H2 E 4 3 2 1.090 99.8 -58.1 0.0000 6 C2 CG M 4 3 2 1.534 108.4 -170.8 0.2450 7 H2 H1 E 6 4 3 1.090 107.9 173.1 0.0000 8 N2 N B 6 4 3 1.457 111.1 54.0 -0.5520 9 H2N H E 8 6 4 0.990 117.6 -59.2 0.2360 10 C2N C B 8 6 4 1.346 122.2 140.9 0.5880 11 O2N O E 10 8 6 1.235 123.1 -9.6 -0.5790 12 CME CG 3 10 8 6 1.508 116.0 169.9 0.0630 13 H1M HC E 12 10 8 1.090 107.3 -97.2 0.0000 14 H2M HC E 12 10 8 1.090 110.2 134.2 0.0000 15 H3M HC E 12 10 8 1.090 111.9 13.7 0.0000 16 C3 CG M 6 4 3 1.530 110.1 -68.5 0.1650 17 H3 H1 E 16 6 4 1.090 105.9 65.7 0.0000 18 O3 OH S 16 6 4 1.430 109.7 -174.9 -0.6300 19 H3O HO E 18 16 6 0.950 109.2 -118.3 0.4130 20 C4 CG M 16 6 4 1.521 110.9 -54.6 0.3220 21 H4 H1 E 20 16 6 1.090 108.2 -62.9 0.0000 22 C5 CG 3 20 16 6 1.528 108.7 56.8 0.2460 23 H5 H1 E 22 20 16 1.090 110.7 59.8 0.0000 24 O5 OS E 22 20 16 1.448 108.4 -58.4 -0.5680 25 C6 CG 3 22 20 16 1.514 114.7 -177.5 0.3280 26 H61 H1 E 25 22 20 1.090 107.4 179.3 0.0000 27 H62 H1 E 25 22 20 1.090 107.3 -62.6 0.0000 28 O6 OH S 25 22 20 1.416 110.4 59.4 -0.6880 29 H6O HO E 28 25 22 0.950 103.2 -159.6 0.4210 30 O4 OS M 20 16 6 1.435 110.1 175.4 -0.4780 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 6-ACETAMIDO-A-D-GLUCO- hf/6-31g* RESP0.010 6YA.dat 6YA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.430 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.390 109.2 -178.5 0.4680 5 H1 H2 E 4 3 2 1.090 99.8 -58.1 0.0000 6 C2 CG M 4 3 2 1.534 108.4 -170.8 0.2450 7 H2 H1 E 6 4 3 1.090 107.9 173.1 0.0000 8 N2 N B 6 4 3 1.457 111.1 54.0 -0.5520 9 H2N H E 8 6 4 0.990 117.6 -59.2 0.2360 10 C2N C B 8 6 4 1.346 122.2 140.9 0.5880 11 O2N O E 10 8 6 1.235 123.1 -9.6 -0.5790 12 CME CG 3 10 8 6 1.508 116.0 169.9 0.0630 13 H1M HC E 12 10 8 1.090 107.3 -97.2 0.0000 14 H2M HC E 12 10 8 1.090 110.2 134.2 0.0000 15 H3M HC E 12 10 8 1.090 111.9 13.7 0.0000 16 C3 CG M 6 4 3 1.530 110.1 -68.5 0.1650 17 H3 H1 E 16 6 4 1.090 105.9 65.7 0.0000 18 O3 OH S 16 6 4 1.430 109.7 -174.9 -0.6300 19 H3O HO E 18 16 6 0.950 109.2 -118.3 0.4130 20 C4 CG M 16 6 4 1.521 110.9 -54.6 0.3220 21 H4 H1 E 20 16 6 1.090 108.2 -62.9 0.0000 22 O4 OH S 20 16 6 1.435 110.1 175.4 -0.7330 23 H4O HO E 22 20 16 0.949 112.0 43.3 0.4490 24 C5 CG M 20 16 6 1.528 108.7 56.8 0.2460 25 H5 H1 E 24 20 16 1.090 110.7 59.8 0.0000 26 O5 OS E 24 20 16 1.448 108.4 -58.4 -0.5680 27 C6 CG 3 24 20 16 1.514 114.7 -177.5 0.3280 28 H61 H1 E 27 24 20 1.090 107.4 179.3 0.0000 29 H62 H1 E 27 24 20 1.090 107.3 -62.6 0.0000 30 O6 OS M 27 24 20 1.416 110.4 59.4 -0.4610 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3,4-ACETAMIDO-A-D-GLUCO- hf/6-31g* RESP0.010 34YA.dat WYA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.430 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.390 109.2 -178.5 0.4680 5 H1 H2 E 4 3 2 1.090 99.8 -58.1 0.0000 6 C2 CG M 4 3 2 1.534 108.4 -170.8 0.2450 7 H2 H1 E 6 4 3 1.090 107.9 173.1 0.0000 8 N2 N B 6 4 3 1.457 111.1 54.0 -0.5520 9 H2N H E 8 6 4 0.990 117.6 -59.2 0.2360 10 C2N C B 8 6 4 1.346 122.2 140.9 0.5880 11 O2N O E 10 8 6 1.235 123.1 -9.6 -0.5790 12 CME CG 3 10 8 6 1.508 116.0 169.9 0.0630 13 H1M HC E 12 10 8 1.090 107.3 -97.2 0.0000 14 H2M HC E 12 10 8 1.090 110.2 134.2 0.0000 15 H3M HC E 12 10 8 1.090 111.9 13.7 0.0000 16 C3 CG M 6 4 3 1.530 110.1 -68.5 0.1650 17 H3 H1 E 16 6 4 1.090 105.9 65.7 0.0000 18 C4 CG 3 16 6 4 1.521 110.9 -54.6 0.3220 19 H4 H1 E 18 16 6 1.090 108.2 -62.9 0.0000 20 O4 OS E 18 16 6 1.435 110.1 175.4 -0.4780 21 C5 CG 3 18 16 6 1.528 108.7 56.8 0.2460 22 H5 H1 E 21 18 16 1.090 110.7 59.8 0.0000 23 O5 OS E 21 18 16 1.448 108.4 -58.4 -0.5680 24 C6 CG 3 21 18 16 1.514 114.7 -177.5 0.3280 25 H61 H1 E 24 21 18 1.090 107.4 179.3 0.0000 26 H62 H1 E 24 21 18 1.090 107.3 -62.6 0.0000 27 O6 OH S 24 21 18 1.416 110.4 59.4 -0.6880 28 H6O HO E 27 24 21 0.950 103.2 -159.6 0.4210 29 O3 OS M 16 6 4 1.430 109.7 -174.9 -0.4110 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3,6-ACETAMIDO-A-D-GLUCO- hf/6-31g* RESP0.010 36YA.dat VYA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.430 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.390 109.2 -178.5 0.4680 5 H1 H2 E 4 3 2 1.090 99.8 -58.1 0.0000 6 C2 CG M 4 3 2 1.534 108.4 -170.8 0.2450 7 H2 H1 E 6 4 3 1.090 107.9 173.1 0.0000 8 N2 N B 6 4 3 1.457 111.1 54.0 -0.5520 9 H2N H E 8 6 4 0.990 117.6 -59.2 0.2360 10 C2N C B 8 6 4 1.346 122.2 140.9 0.5880 11 O2N O E 10 8 6 1.235 123.1 -9.6 -0.5790 12 CME CG 3 10 8 6 1.508 116.0 169.9 0.0630 13 H1M HC E 12 10 8 1.090 107.3 -97.2 0.0000 14 H2M HC E 12 10 8 1.090 110.2 134.2 0.0000 15 H3M HC E 12 10 8 1.090 111.9 13.7 0.0000 16 C3 CG M 6 4 3 1.530 110.1 -68.5 0.1650 17 H3 H1 E 16 6 4 1.090 105.9 65.7 0.0000 18 C4 CG 3 16 6 4 1.521 110.9 -54.6 0.3220 19 H4 H1 E 18 16 6 1.090 108.2 -62.9 0.0000 20 O4 OH S 18 16 6 1.435 110.1 175.4 -0.7330 21 H4O HO E 20 18 16 0.949 112.0 43.3 0.4490 22 C5 CG 3 18 16 6 1.528 108.7 56.8 0.2460 23 H5 H1 E 22 18 16 1.090 110.7 59.8 0.0000 24 O5 OS E 22 18 16 1.448 108.4 -58.4 -0.5680 25 C6 CG 3 22 18 16 1.514 114.7 -177.5 0.3280 26 H61 H1 E 25 22 18 1.090 107.4 179.3 0.0000 27 H62 H1 E 25 22 18 1.090 107.3 -62.6 0.0000 28 O6 OS E 25 22 18 1.416 110.4 59.4 -0.4610 29 O3 OS M 16 6 4 1.430 109.7 -174.9 -0.4110 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 4,6-ACETAMIDO-A-D-GLUCO- hf/6-31g* RESP0.010 46YA.dat UYA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.430 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.390 109.2 -178.5 0.4680 5 H1 H2 E 4 3 2 1.090 99.8 -58.1 0.0000 6 C2 CG M 4 3 2 1.534 108.4 -170.8 0.2450 7 H2 H1 E 6 4 3 1.090 107.9 173.1 0.0000 8 N2 N B 6 4 3 1.457 111.1 54.0 -0.5520 9 H2N H E 8 6 4 0.990 117.6 -59.2 0.2360 10 C2N C B 8 6 4 1.346 122.2 140.9 0.5880 11 O2N O E 10 8 6 1.235 123.1 -9.6 -0.5790 12 CME CG 3 10 8 6 1.508 116.0 169.9 0.0630 13 H1M HC E 12 10 8 1.090 107.3 -97.2 0.0000 14 H2M HC E 12 10 8 1.090 110.2 134.2 0.0000 15 H3M HC E 12 10 8 1.090 111.9 13.7 0.0000 16 C3 CG M 6 4 3 1.530 110.1 -68.5 0.1650 17 H3 H1 E 16 6 4 1.090 105.9 65.7 0.0000 18 O3 OH S 16 6 4 1.430 109.7 -174.9 -0.6300 19 H3O HO E 18 16 6 0.950 109.2 -118.3 0.4130 20 C4 CG M 16 6 4 1.521 110.9 -54.6 0.3220 21 H4 H1 E 20 16 6 1.090 108.2 -62.9 0.0000 22 C5 CG 3 20 16 6 1.528 108.7 56.8 0.2460 23 H5 H1 E 22 20 16 1.090 110.7 59.8 0.0000 24 O5 OS E 22 20 16 1.448 108.4 -58.4 -0.5680 25 C6 CG 3 22 20 16 1.514 114.7 -177.5 0.3280 26 H61 H1 E 25 22 20 1.090 107.4 179.3 0.0000 27 H62 H1 E 25 22 20 1.090 107.3 -62.6 0.0000 28 O6 OS E 25 22 20 1.416 110.4 59.4 -0.4610 29 O4 OS M 20 16 6 1.435 110.1 175.4 -0.4780 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3,4,6-ACETAMIDO-A-D-GLUCO- hf/6-31g* RESP0.010 346YA.dat QYA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.430 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.390 109.2 -178.5 0.4680 5 H1 H2 E 4 3 2 1.090 99.8 -58.1 0.0000 6 C2 CG M 4 3 2 1.534 108.4 -170.8 0.2450 7 H2 H1 E 6 4 3 1.090 107.9 173.1 0.0000 8 N2 N B 6 4 3 1.457 111.1 54.0 -0.5520 9 H2N H E 8 6 4 0.990 117.6 -59.2 0.2360 10 C2N C B 8 6 4 1.346 122.2 140.9 0.5880 11 O2N O E 10 8 6 1.235 123.1 -9.6 -0.5790 12 CME CG 3 10 8 6 1.508 116.0 169.9 0.0630 13 H1M HC E 12 10 8 1.090 107.3 -97.2 0.0000 14 H2M HC E 12 10 8 1.090 110.2 134.2 0.0000 15 H3M HC E 12 10 8 1.090 111.9 13.7 0.0000 16 C3 CG M 6 4 3 1.530 110.1 -68.5 0.1650 17 H3 H1 E 16 6 4 1.090 105.9 65.7 0.0000 18 C4 CG 3 16 6 4 1.521 110.9 -54.6 0.3220 19 H4 H1 E 18 16 6 1.090 108.2 -62.9 0.0000 20 O4 OS E 18 16 6 1.435 110.1 175.4 -0.4780 21 C5 CG 3 18 16 6 1.528 108.7 56.8 0.2460 22 H5 H1 E 21 18 16 1.090 110.7 59.8 0.0000 23 O5 OS E 21 18 16 1.448 108.4 -58.4 -0.5680 24 C6 CG 3 21 18 16 1.514 114.7 -177.5 0.3280 25 H61 H1 E 24 21 18 1.090 107.4 179.3 0.0000 26 H62 H1 E 24 21 18 1.090 107.3 -62.6 0.0000 27 O6 OS E 24 21 18 1.416 110.4 59.4 -0.4610 28 O3 OS M 16 6 4 1.430 109.7 -174.9 -0.4110 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 1-B-D-GlcNAc- RESP 0.010 HF/6-31G*//HF/6-31G* 1yb.dat 1YB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.421 113.3 -60.0 0.2870 6 H1 H2 E 5 4 3 1.102 111.6 56.2 0.0000 7 O5 OS 3 5 4 3 1.412 112.9 -68.7 -0.4330 8 C5 CG 3 7 5 4 1.435 114.3 -179.7 0.2080 9 H5 H1 E 8 7 5 1.105 109.1 -60.7 0.0000 10 C6 CG 3 8 7 5 1.517 106.6 -177.2 0.2890 11 H61 H1 E 10 8 7 1.092 108.3 -178.0 0.0000 12 H62 H1 E 10 8 7 1.093 108.8 -59.0 0.0000 13 O6 OH S 10 8 7 1.413 112.7 65.2 -0.6890 14 H6O HO E 13 10 8 0.955 108.1 -58.1 0.4240 15 C4 CG 3 8 7 5 1.528 110.8 59.1 0.3020 16 H4 H1 E 15 8 7 1.100 107.9 66.4 0.0000 17 O4 OH S 15 8 7 1.430 109.8 -174.0 -0.7160 18 H4O HO E 17 15 8 0.958 109.2 -139.6 0.4360 19 C3 CG 3 15 8 7 1.519 110.1 -54.4 0.1800 20 H3 H1 E 19 15 8 1.101 108.4 -66.7 0.0000 21 O3 OH S 19 15 8 1.421 108.7 173.5 -0.6810 22 H3O HO E 21 19 15 0.976 108.5 51.3 0.4230 23 C2 CG 3 19 15 8 1.529 110.6 52.8 0.4800 24 H2 H1 E 23 19 15 1.105 104.4 63.4 0.0000 25 N2 N B 23 19 15 1.415 109.5 -174.5 -0.7220 26 H2N H E 25 23 19 0.957 110.0 95.4 0.3000 27 C2N C B 25 23 19 1.320 124.9 -96.5 0.6480 28 O2N O E 27 25 23 1.246 121.3 -5.3 -0.5760 29 CME CG 3 27 25 23 1.495 115.9 178.4 0.0340 30 H1M HC E 29 27 25 1.090 104.4 -115.3 0.0000 31 H2M HC E 29 27 25 1.090 115.5 141.7 0.0000 32 H3M HC E 29 27 25 1.090 112.5 29.3 0.0000 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 0-B-D-GlcNAc- RESP 0.010 HF/6-31G*//HF/6-31G* 0yb.dat 0YB INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.2870 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4330 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.2080 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.2890 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6890 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4240 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.3020 15 H4 H1 E 14 7 6 1.100 107.9 66.4 0.0000 16 O4 OH S 14 7 6 1.430 109.8 -174.0 -0.7160 17 H4O HO E 16 14 7 0.958 109.2 -139.6 0.4360 18 C3 CG M 14 7 6 1.519 110.1 -54.4 0.1800 19 H3 H1 E 18 14 7 1.101 108.4 -66.7 0.0000 20 O3 OH S 18 14 7 1.421 108.7 173.5 -0.6810 21 H3O HO E 20 18 14 0.976 108.5 51.3 0.4230 22 C2 CG M 18 14 7 1.529 110.6 52.8 0.4800 23 H2 H1 E 22 18 14 1.105 104.4 63.4 0.0000 24 N2 N B 22 18 14 1.415 109.5 -174.5 -0.7220 25 H2N H E 24 22 18 0.957 110.0 95.4 0.3000 26 C2N C B 24 22 18 1.320 124.9 -96.5 0.6480 27 O2N O E 26 24 22 1.246 121.3 -5.3 -0.5760 28 CME CG 3 26 24 22 1.495 115.9 178.4 0.0340 29 H1M HC E 28 26 24 1.090 104.4 -115.3 0.0000 30 H2M HC E 28 26 24 1.090 115.5 141.7 0.0000 31 H3M HC E 28 26 24 1.090 112.5 29.3 0.0000 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 6-B-D-GlcNAc- RESP 0.010 HF/6-31G*//HF/6-31G* 6yb.dat 6YB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.287 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.433 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.208 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C4 CG 3 7 6 4 1.528 110.8 59.1 0.302 10 H4 H1 E 9 7 6 1.100 107.9 66.4 0.0 11 O4 OH S 9 7 6 1.430 109.8 -174.0 -0.716 12 H4O HO E 11 9 7 0.958 109.2 -139.6 0.436 13 C3 CG 3 9 7 6 1.519 110.1 -54.4 0.180 14 H3 H1 E 13 9 7 1.101 108.4 -66.7 0.0 15 O3 OH S 13 9 7 1.421 108.7 173.5 -0.681 16 H3O HO E 15 13 9 0.976 108.5 51.3 0.423 17 C2 CG B 13 9 7 1.529 110.6 52.8 0.480 18 H2 H1 E 17 13 9 1.105 104.4 63.4 0.0 19 N2 N B 17 13 9 1.415 109.5 -174.5 -0.722 20 H2N H E 19 17 13 0.957 110.0 95.4 0.300 21 C2N C B 19 17 13 1.320 124.9 -96.5 0.648 22 O2N O E 21 19 17 1.246 121.3 -5.3 -0.576 23 CME CG 3 21 19 17 1.495 115.9 178.4 0.034 24 H1M HC E 23 21 19 1.090 104.4 -115.3 0.0 25 H2M HC E 23 21 19 1.090 115.5 141.7 0.0 26 H3M HC E 23 21 19 1.090 112.5 29.3 0.0 27 C6 CG M 7 6 4 1.517 106.6 -177.2 0.289 28 H61 H1 E 27 7 6 1.092 108.3 -178.0 0.0 29 H62 H1 E 27 7 6 1.093 108.8 -59.0 0.0 30 O6 OS M 27 7 6 1.413 112.7 65.2 -0.459 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 4-B-D-GlcNAc- RESP 0.010 HF/6-31G*//HF/6-31G* 4yb.dat 4YB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.2870 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4330 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.2080 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.2890 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6890 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4240 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.3020 15 H4 H1 E 14 7 6 1.100 107.9 66.4 0.0000 16 C3 CG 3 14 7 6 1.519 110.1 -54.4 0.1800 17 H3 H1 E 16 14 7 1.101 108.4 -66.7 0.0000 18 O3 OH S 16 14 7 1.421 108.7 173.5 -0.6810 19 H3O HO E 18 16 14 0.976 108.5 51.3 0.4230 20 C2 CG B 16 14 7 1.529 110.6 52.8 0.4800 21 H2 H1 E 20 16 14 1.105 104.4 63.4 0.0000 22 N2 N B 20 16 14 1.415 109.5 -174.5 -0.7220 23 H2N H E 22 20 16 0.957 110.0 95.4 0.3000 24 C2N C B 22 20 16 1.320 124.9 -96.5 0.6480 25 O2N O E 24 22 20 1.246 121.3 -5.3 -0.5760 26 CME CG 3 24 22 20 1.495 115.9 178.4 0.0340 27 H1M HC E 26 24 22 1.090 104.4 -115.3 0.0000 28 H2M HC E 26 24 22 1.090 115.5 141.7 0.0000 29 H3M HC E 26 24 22 1.090 112.5 29.3 0.0000 30 O4 OS M 14 7 6 1.430 109.8 -174.0 -0.4740 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3-B-D-GlcNAc- RESP 0.010 HF/6-31G*//HF/6-31G* 3yb.dat 3YB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.2870 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4330 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.2080 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.2890 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6890 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4240 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.3020 15 H4 H1 E 14 7 6 1.100 107.9 66.4 0.0000 16 O4 OH S 14 7 6 1.430 109.8 -174.0 -0.7160 17 H4O HO E 16 14 7 0.958 109.2 -139.6 0.4360 18 C3 CG M 14 7 6 1.519 110.1 -54.4 0.1800 19 H3 H1 E 18 14 7 1.101 108.4 -66.7 0.0000 20 C2 CG B 18 14 7 1.529 110.6 52.8 0.4800 21 H2 H1 E 20 18 14 1.105 104.4 63.4 0.0000 22 N2 N B 20 18 14 1.415 109.5 -174.5 -0.7220 23 H2N H E 22 20 18 0.957 110.0 95.4 0.3000 24 C2N C B 22 20 18 1.320 124.9 -96.5 0.6480 25 O2N O E 24 22 20 1.246 121.3 -5.3 -0.5760 26 CME CG 3 24 22 20 1.495 115.9 178.4 0.0340 27 H1M HC E 26 24 22 1.090 104.4 -115.3 0.0000 28 H2M HC E 26 24 22 1.090 115.5 141.7 0.0000 29 H3M HC E 26 24 22 1.090 112.5 29.3 0.0000 30 O3 OS M 18 14 7 1.421 108.7 173.5 -0.4520 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 4,6-B-D-GlcNAc- RESP 0.010 HF/6-31G*//HF/6-31G* 46yb.dat UYB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.287 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.433 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.208 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.289 10 O6 OS E 9 7 6 1.413 112.7 65.2 -0.459 11 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 12 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.302 14 H4 H1 E 13 7 6 1.100 107.9 66.4 0.0 15 C3 CG 3 13 7 6 1.519 110.1 -54.4 0.180 16 H3 H1 E 15 13 7 1.101 108.4 -66.7 0.0 17 O3 OH S 15 13 7 1.421 108.7 173.5 -0.681 18 H3O HO E 17 15 13 0.976 108.5 51.3 0.423 19 C2 CG B 15 13 7 1.529 110.6 52.8 0.480 20 H2 H1 E 19 15 13 1.105 104.4 63.4 0.0 21 N2 N B 19 15 13 1.415 109.5 -174.5 -0.722 22 H2N H E 21 19 15 0.957 110.0 95.4 0.300 23 C2N C B 21 19 15 1.320 124.9 -96.5 0.648 24 O2N O E 23 21 19 1.246 121.3 -5.3 -0.576 25 CME CG 3 23 21 19 1.495 115.9 178.4 0.034 26 H1M HC E 25 23 21 1.090 104.4 -115.3 0.0 27 H2M HC E 25 23 21 1.090 115.5 141.7 0.0 28 H3M HC E 25 23 21 1.090 112.5 29.3 0.0 29 O4 OS M 13 7 6 1.430 109.8 -174.0 -0.474 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3,6-B-D-GlcNAc- RESP 0.010 HF/6-31G*//HF/6-31G* 36yb.dat VYB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.287 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.433 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.208 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.289 10 O6 OS E 9 7 6 1.413 112.7 65.2 -0.459 11 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 12 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.302 14 H4 H1 E 13 7 6 1.100 107.9 66.4 0.0 15 O4 OH S 13 7 6 1.430 109.8 -174.0 -0.716 16 H4O HO E 15 13 7 0.958 109.2 -139.6 0.436 17 C3 CG M 13 7 6 1.519 110.1 -54.4 0.180 18 H3 H1 E 17 13 7 1.101 108.4 -66.7 0.0 19 C2 CG B 17 13 7 1.529 110.6 52.8 0.480 20 H2 H1 E 19 17 13 1.105 104.4 63.4 0.0 21 N2 N B 19 17 13 1.415 109.5 -174.5 -0.722 22 H2N H E 21 19 17 0.957 110.0 95.4 0.300 23 C2N C B 21 19 17 1.320 124.9 -96.5 0.648 24 O2N O E 23 21 19 1.246 121.3 -5.3 -0.576 25 CME CG 3 23 21 19 1.495 115.9 178.4 0.034 26 H1M HC E 25 23 21 1.090 104.4 -115.3 0.0 27 H2M HC E 25 23 21 1.090 115.5 141.7 0.0 28 H3M HC E 25 23 21 1.090 112.5 29.3 0.0 29 O3 OS M 17 13 7 1.421 108.7 173.5 -0.452 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3,4-B-D-GlcNAc- RESP 0.010 HF/6-31G*//HF/6-31G* 34yb.dat WYB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.2870 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0000 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.4330 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.2080 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0000 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.2890 10 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0000 11 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0000 12 O6 OH S 9 7 6 1.413 112.7 65.2 -0.6890 13 H6O HO E 12 9 7 0.955 108.1 -58.1 0.4240 14 C4 CG M 7 6 4 1.528 110.8 59.1 0.3020 15 H4 H1 E 14 7 6 1.100 107.9 66.4 0.0000 16 C3 CG 3 14 7 6 1.519 110.1 -54.4 0.1800 17 H3 H1 E 16 14 7 1.101 108.4 -66.7 0.0000 18 O3 OS E 16 14 7 1.421 108.7 173.5 -0.4520 19 C2 CG B 16 14 7 1.529 110.6 52.8 0.4800 20 H2 H1 E 19 16 14 1.105 104.4 63.4 0.0000 21 N2 N B 19 16 14 1.415 109.5 -174.5 -0.7220 22 H2N H E 21 19 16 0.957 110.0 95.4 0.3000 23 C2N C B 21 19 16 1.320 124.9 -96.5 0.6480 24 O2N O E 23 21 19 1.246 121.3 -5.3 -0.5760 25 CME CG 3 23 21 19 1.495 115.9 178.4 0.0340 26 H1M HC E 25 23 21 1.090 104.4 -115.3 0.0000 27 H2M HC E 25 23 21 1.090 115.5 141.7 0.0000 28 H3M HC E 25 23 21 1.090 112.5 29.3 0.0000 29 O4 OS M 14 7 6 1.430 109.8 -174.0 -0.4740 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3,4,6-B-D-GlcNAc- RESP 0.010 HF/6-31G*//HF/6-31G* 346yb.dat QYB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.287 5 H1 H2 E 4 3 2 1.102 111.6 56.2 0.0 6 O5 OS M 4 3 2 1.412 112.9 -68.7 -0.433 7 C5 CG M 6 4 3 1.435 114.3 -179.7 0.208 8 H5 H1 E 7 6 4 1.105 109.1 -60.7 0.0 9 C6 CG 3 7 6 4 1.517 106.6 -177.2 0.289 10 O6 OS E 9 7 6 1.413 112.7 65.2 -0.459 11 H61 H1 E 9 7 6 1.092 108.3 -178.0 0.0 12 H62 H1 E 9 7 6 1.093 108.8 -59.0 0.0 13 C4 CG M 7 6 4 1.528 110.8 59.1 0.302 14 H4 H1 E 13 7 6 1.100 107.9 66.4 0.0 15 O4 OS E 13 7 6 1.430 109.8 -174.0 -0.474 16 C3 CG M 13 7 6 1.519 110.1 -54.4 0.180 17 H3 H1 E 16 13 7 1.101 108.4 -66.7 0.0 18 C2 CG B 16 13 7 1.529 110.6 52.8 0.480 19 H2 H1 E 18 16 13 1.105 104.4 63.4 0.0 20 N2 N B 18 16 13 1.415 109.5 -174.5 -0.722 21 H2N H E 20 18 16 0.957 110.0 95.4 0.300 22 C2N C B 20 18 16 1.320 124.9 -96.5 0.648 23 O2N O E 22 20 18 1.246 121.3 -5.3 -0.576 24 CME CG 3 22 20 18 1.495 115.9 178.4 0.034 25 H1M HC E 24 22 20 1.090 104.4 -115.3 0.0 26 H2M HC E 24 22 20 1.090 115.5 141.7 0.0 27 H3M HC E 24 22 20 1.090 112.5 29.3 0.0 28 O3 OS M 16 13 7 1.421 108.7 173.5 -0.452 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE ACETAMIDO-A-L-GLUCO- hf/6-31G*//hf/6-31g* RESP0.010 1yA.dat 1yA INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.430 109.5 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.390 109.2 -60.5 0.4680 6 H1 H2 E 5 4 3 1.090 110.0 58.1 0.0000 7 O5 OS 3 5 4 3 1.448 108.4 -64.4 -0.5680 8 C5 CG 3 7 5 4 1.449 114.9 -58.9 0.2460 9 H5 H1 E 8 7 5 1.090 107.9 57.3 0.0000 10 C6 CG 3 8 7 5 1.514 106.9 173.4 0.3280 11 H61 H1 E 10 8 7 1.090 107.4 -59.3 0.0000 12 H62 H1 E 10 8 7 1.090 107.3 -177.4 0.0000 13 O6 OH S 10 8 7 1.416 110.4 60.6 -0.6880 14 H6O HO E 13 10 8 0.950 103.2 159.6 0.4210 15 C4 CG 3 8 7 5 1.521 108.4 -62.7 0.3220 16 H4 H1 E 15 8 7 1.090 110.2 -60.0 0.0000 17 O4 OH S 15 8 7 1.435 108.4 178.1 -0.7330 18 H4O HO E 17 15 8 0.949 112.0 -162.0 0.4490 19 C3 CG 3 15 8 7 1.530 108.7 58.5 0.1650 20 H3 H1 E 19 15 8 1.090 111.1 60.7 0.0000 21 O3 OH S 19 15 8 1.430 108.4 -177.6 -0.6300 22 H3O HO E 21 19 15 0.950 109.2 118.3 0.4130 23 C2 CG B 19 15 8 1.534 111.2 -57.0 0.2450 24 H2 H1 E 23 19 15 1.090 108.7 -62.9 0.0000 25 N2 N B 23 19 15 1.457 111.1 178.0 -0.5520 26 H2N H E 25 23 19 0.990 117.6 -63.2 0.2360 27 C2N C B 25 23 19 1.346 122.2 96.8 0.5880 28 O2N O E 27 25 23 1.235 123.1 9.6 -0.5790 29 CME CG 3 27 25 23 1.508 116.0 -169.9 0.0630 30 H1M HC E 29 27 25 1.090 107.3 97.2 0.0000 31 H2M HC E 29 27 25 1.090 110.2 -134.2 0.0000 32 H3M HC E 29 27 25 1.090 111.9 -13.7 0.0000 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE ACETAMIDO-A-L-GLUCO- hf/6-31G*//hf/6-31g* RESP0.010 0yA.dat 0yA INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.430 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.390 109.2 178.5 0.4680 5 H1 H2 E 4 3 2 1.090 110.0 58.1 0.0000 6 O5 OS M 4 3 2 1.448 108.4 -64.4 -0.5680 7 C5 CG M 6 4 3 1.449 114.9 -58.9 0.2460 8 H5 H1 E 7 6 4 1.090 107.9 57.3 0.0000 9 C6 CG 3 7 6 4 1.514 106.9 173.4 0.3280 10 H61 H1 E 9 7 6 1.090 107.4 -59.3 0.0000 11 H62 H1 E 9 7 6 1.090 107.3 -177.4 0.0000 12 O6 OH S 9 7 6 1.416 110.4 60.6 -0.6880 13 H6O HO E 12 9 7 0.950 103.2 159.6 0.4210 14 C4 CG M 7 6 4 1.521 108.4 -62.7 0.3220 15 H4 H1 E 14 7 6 1.090 110.2 -60.0 0.0000 16 O4 OH S 14 7 6 1.435 108.4 178.1 -0.7330 17 H4O HO E 16 14 7 0.949 112.0 -162.0 0.4490 18 C3 CG M 14 7 6 1.530 108.7 58.5 0.1650 19 H3 H1 E 18 14 7 1.090 111.1 60.7 0.0000 20 O3 OH S 18 14 7 1.430 108.4 -177.6 -0.6300 21 H3O HO E 20 18 14 0.950 109.2 118.3 0.4130 22 C2 CG B 18 14 7 1.534 111.2 -57.0 0.2450 23 H2 H1 E 22 18 14 1.090 108.7 -62.9 0.0000 24 N2 N B 22 18 14 1.457 111.1 178.0 -0.5520 25 H2N H E 24 22 18 0.990 117.6 -63.2 0.2360 26 C2N C B 24 22 18 1.346 122.2 96.8 0.5880 27 O2N O E 26 24 22 1.235 123.1 9.6 -0.5790 28 CME CG 3 26 24 22 1.508 116.0 -169.9 0.0630 29 H1M HC E 28 26 24 1.090 107.3 97.2 0.0000 30 H2M HC E 28 26 24 1.090 110.2 -134.2 0.0000 31 H3M HC E 28 26 24 1.090 111.9 -13.7 0.0000 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 6-ACETAMIDO-A-L-GLUCO- hf/6-31G*//hf/6-31g* RESP0.010 6yA.dat 6yA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.430 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.390 109.2 178.5 0.4680 5 H1 H2 E 4 3 2 1.090 110.0 58.1 0.0000 6 O5 OS M 4 3 2 1.448 108.4 -64.4 -0.5680 7 C5 CG M 6 4 3 1.449 114.9 -58.9 0.2460 8 H5 H1 E 7 6 4 1.090 107.9 57.3 0.0000 9 C4 CG 3 7 6 4 1.521 108.4 -62.7 0.3220 10 H4 H1 E 9 7 6 1.090 110.2 -60.0 0.0000 11 O4 OH S 9 7 6 1.435 108.4 178.1 -0.7330 12 H4O HO E 11 9 7 0.949 112.0 -162.0 0.4490 13 C3 CG 3 9 7 6 1.530 108.7 58.5 0.1650 14 H3 H1 E 13 9 7 1.090 111.1 60.7 0.0000 15 O3 OH S 13 9 7 1.430 108.4 -177.6 -0.6300 16 H3O HO E 15 13 9 0.950 109.2 118.3 0.4130 17 C2 CG B 13 9 7 1.534 111.2 -57.0 0.2450 18 H2 H1 E 17 13 9 1.090 108.7 -62.9 0.0000 19 N2 N B 17 13 9 1.457 111.1 178.0 -0.5520 20 H2N H E 19 17 13 0.990 117.6 -63.2 0.2360 21 C2N C B 19 17 13 1.346 122.2 96.8 0.5880 22 O2N O E 21 19 17 1.235 123.1 9.6 -0.5790 23 CME CG 3 21 19 17 1.508 116.0 -169.9 0.0630 24 H1M HC E 23 21 19 1.090 107.3 97.2 0.0000 25 H2M HC E 23 21 19 1.090 110.2 -134.2 0.0000 26 H3M HC E 23 21 19 1.090 111.9 -13.7 0.0000 27 C6 CG M 7 6 4 1.514 106.9 173.4 0.3280 28 H61 H1 E 27 7 6 1.090 107.4 -59.3 0.0000 29 H62 H1 E 27 7 6 1.090 107.3 -177.4 0.0000 30 O6 OS M 27 7 6 1.416 110.4 60.6 -0.4610 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 4-ACETAMIDO-A-L-GLUCO- hf/6-31G*//hf/6-31g* RESP0.010 4yA.dat 4yA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.430 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.390 109.2 178.5 0.4680 5 H1 H2 E 4 3 2 1.090 110.0 58.1 0.0000 6 O5 OS M 4 3 2 1.448 108.4 -64.4 -0.5680 7 C5 CG M 6 4 3 1.449 114.9 -58.9 0.2460 8 H5 H1 E 7 6 4 1.090 107.9 57.3 0.0000 9 C6 CG 3 7 6 4 1.514 106.9 173.4 0.3280 10 H61 H1 E 9 7 6 1.090 107.4 -59.3 0.0000 11 H62 H1 E 9 7 6 1.090 107.3 -177.4 0.0000 12 O6 OH S 9 7 6 1.416 110.4 60.6 -0.6880 13 H6O HO E 12 9 7 0.950 103.2 159.6 0.4210 14 C4 CG M 7 6 4 1.521 108.4 -62.7 0.3220 15 H4 H1 E 14 7 6 1.090 110.2 -60.0 0.0000 16 C3 CG 3 14 7 6 1.530 108.7 58.5 0.1650 17 H3 H1 E 16 14 7 1.090 111.1 60.7 0.0000 18 O3 OH S 16 14 7 1.430 108.4 -177.6 -0.6300 19 H3O HO E 18 16 14 0.950 109.2 118.3 0.4130 20 C2 CG B 16 14 7 1.534 111.2 -57.0 0.2450 21 H2 H1 E 20 16 14 1.090 108.7 -62.9 0.0000 22 N2 N B 20 16 14 1.457 111.1 178.0 -0.5520 23 H2N H E 22 20 16 0.990 117.6 -63.2 0.2360 24 C2N C B 22 20 16 1.346 122.2 96.8 0.5880 25 O2N O E 24 22 20 1.235 123.1 9.6 -0.5790 26 CME CG 3 24 22 20 1.508 116.0 -169.9 0.0630 27 H1M HC E 26 24 22 1.090 107.3 97.2 0.0000 28 H2M HC E 26 24 22 1.090 110.2 -134.2 0.0000 29 H3M HC E 26 24 22 1.090 111.9 -13.7 0.0000 30 O4 OS M 14 7 6 1.435 108.4 178.1 -0.4780 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3-ACETAMIDO-A-L-GLUCO- hf/6-31G*//hf/6-31g* RESP0.010 3yA.dat 3yA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.430 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.390 109.2 178.5 0.4680 5 H1 H2 E 4 3 2 1.090 110.0 58.1 0.0000 6 O5 OS M 4 3 2 1.448 108.4 -64.4 -0.5680 7 C5 CG M 6 4 3 1.449 114.9 -58.9 0.2460 8 H5 H1 E 7 6 4 1.090 107.9 57.3 0.0000 9 C6 CG 3 7 6 4 1.514 106.9 173.4 0.3280 10 H61 H1 E 9 7 6 1.090 107.4 -59.3 0.0000 11 H62 H1 E 9 7 6 1.090 107.3 -177.4 0.0000 12 O6 OH S 9 7 6 1.416 110.4 60.6 -0.6880 13 H6O HO E 12 9 7 0.950 103.2 159.6 0.4210 14 C4 CG M 7 6 4 1.521 108.4 -62.7 0.3220 15 H4 H1 E 14 7 6 1.090 110.2 -60.0 0.0000 16 O4 OH S 14 7 6 1.435 108.4 178.1 -0.7330 17 H4O HO E 16 14 7 0.949 112.0 -162.0 0.4490 18 C3 CG M 14 7 6 1.530 108.7 58.5 0.1650 19 H3 H1 E 18 14 7 1.090 111.1 60.7 0.0000 20 C2 CG B 18 14 7 1.534 111.2 -57.0 0.2450 21 H2 H1 E 20 18 14 1.090 108.7 -62.9 0.0000 22 N2 N B 20 18 14 1.457 111.1 178.0 -0.5520 23 H2N H E 22 20 18 0.990 117.6 -63.2 0.2360 24 C2N C B 22 20 18 1.346 122.2 96.8 0.5880 25 O2N O E 24 22 20 1.235 123.1 9.6 -0.5790 26 CME CG 3 24 22 20 1.508 116.0 -169.9 0.0630 27 H1M HC E 26 24 22 1.090 107.3 97.2 0.0000 28 H2M HC E 26 24 22 1.090 110.2 -134.2 0.0000 29 H3M HC E 26 24 22 1.090 111.9 -13.7 0.0000 30 O3 OS M 18 14 7 1.430 108.4 -177.6 -0.4110 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 4,6-ACETAMIDO-A-L-GLUCO- hf/6-31G*//hf/6-31g* RESP0.010 46yA.dat UyA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.430 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.390 109.2 178.5 0.4680 5 H1 H2 E 4 3 2 1.090 110.0 58.1 0.0000 6 O5 OS M 4 3 2 1.448 108.4 -64.4 -0.5680 7 C5 CG M 6 4 3 1.449 114.9 -58.9 0.2460 8 H5 H1 E 7 6 4 1.090 107.9 57.3 0.0000 9 C6 CG 3 7 6 4 1.514 106.9 173.4 0.3280 10 O6 OS E 9 7 6 1.416 110.4 60.6 -0.4610 11 H61 H1 E 9 7 6 1.090 107.4 -59.3 0.0000 12 H62 H1 E 9 7 6 1.090 107.3 -177.4 0.0000 13 C4 CG 3 7 6 4 1.521 108.4 -62.7 0.3220 14 H4 H1 E 13 7 6 1.090 110.2 -60.0 0.0000 15 C3 CG 3 13 7 6 1.530 108.7 58.5 0.1650 16 H3 H1 E 15 13 7 1.090 111.1 60.7 0.0000 17 O3 OH S 15 13 7 1.430 108.4 -177.6 -0.6300 18 H3O HO E 17 15 13 0.950 109.2 118.3 0.4130 19 C2 CG B 15 13 7 1.534 111.2 -57.0 0.2450 20 H2 H1 E 19 15 13 1.090 108.7 -62.9 0.0000 21 N2 N B 19 15 13 1.457 111.1 178.0 -0.5520 22 H2N H E 21 19 15 0.990 117.6 -63.2 0.2360 23 C2N C B 21 19 15 1.346 122.2 96.8 0.5880 24 O2N O E 23 21 19 1.235 123.1 9.6 -0.5790 25 CME CG 3 23 21 19 1.508 116.0 -169.9 0.0630 26 H1M HC E 25 23 21 1.090 107.3 97.2 0.0000 27 H2M HC E 25 23 21 1.090 110.2 -134.2 0.0000 28 H3M HC E 25 23 21 1.090 111.9 -13.7 0.0000 29 O4 OS M 13 7 6 1.435 108.4 178.1 -0.4780 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3,6-ACETAMIDO-A-L-GLUCO- hf/6-31G*//hf/6-31g* RESP0.010 36yA.dat VyA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.430 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.390 109.2 178.5 0.4680 5 H1 H2 E 4 3 2 1.090 110.0 58.1 0.0000 6 O5 OS M 4 3 2 1.448 108.4 -64.4 -0.5680 7 C5 CG M 6 4 3 1.449 114.9 -58.9 0.2460 8 H5 H1 E 7 6 4 1.090 107.9 57.3 0.0000 9 C6 CG 3 7 6 4 1.514 106.9 173.4 0.3280 10 O6 OS E 9 7 6 1.416 110.4 60.6 -0.4610 11 H61 H1 E 9 7 6 1.090 107.4 -59.3 0.0000 12 H62 H1 E 9 7 6 1.090 107.3 -177.4 0.0000 13 C4 CG 3 7 6 4 1.521 108.4 -62.7 0.3220 14 H4 H1 E 13 7 6 1.090 110.2 -60.0 0.0000 15 O4 OH S 13 7 6 1.435 108.4 178.1 -0.7330 16 H4O HO E 15 13 7 0.949 112.0 -162.0 0.4490 17 C3 CG 3 13 7 6 1.530 108.7 58.5 0.1650 18 H3 H1 E 17 13 7 1.090 111.1 60.7 0.0000 19 C2 CG B 17 13 7 1.534 111.2 -57.0 0.2450 20 H2 H1 E 19 17 13 1.090 108.7 -62.9 0.0000 21 N2 N B 19 17 13 1.457 111.1 178.0 -0.5520 22 H2N H E 21 19 16 0.990 117.6 -63.2 0.2360 23 C2N C B 21 19 16 1.346 122.2 96.8 0.5880 24 O2N O E 23 21 19 1.235 123.1 9.6 -0.5790 25 CME CG 3 23 21 19 1.508 116.0 -169.9 0.0630 26 H1M HC E 25 23 21 1.090 107.3 97.2 0.0000 27 H2M HC E 25 23 21 1.090 110.2 -134.2 0.0000 28 H3M HC E 25 23 21 1.090 111.9 -13.7 0.0000 29 O3 OS M 17 12 7 1.430 108.4 -177.6 -0.4110 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3,4-ACETAMIDO-A-L-GLUCO- hf/6-31G*//hf/6-31g* RESP0.010 34yA.dat WyA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.430 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.390 109.2 178.5 0.4680 5 H1 H2 E 4 3 2 1.090 110.0 58.1 0.0000 6 O5 OS M 4 3 2 1.448 108.4 -64.4 -0.5680 7 C5 CG M 6 4 3 1.449 114.9 -58.9 0.2460 8 H5 H1 E 7 6 4 1.090 107.9 57.3 0.0000 9 C6 CG 3 7 6 4 1.514 106.9 173.4 0.3280 10 H61 H1 E 9 7 6 1.090 107.4 -59.3 0.0000 11 H62 H1 E 9 7 6 1.090 107.3 -177.4 0.0000 12 O6 OH S 9 7 6 1.416 110.4 60.6 -0.6880 13 H6O HO E 12 9 7 0.950 103.2 159.6 0.4210 14 C4 CG M 7 6 4 1.521 108.4 -62.7 0.3220 15 H4 H1 E 14 7 6 1.090 110.2 -60.0 0.0000 16 C3 CG 3 14 7 6 1.530 108.7 58.5 0.1650 17 H3 H1 E 16 14 7 1.090 111.1 60.7 0.0000 18 O3 OS E 16 14 7 1.430 108.4 -177.6 -0.4110 19 C2 CG B 16 14 7 1.534 111.2 -57.0 0.2450 20 H2 H1 E 19 16 14 1.090 108.7 -62.9 0.0000 21 N2 N B 19 16 14 1.457 111.1 178.0 -0.5520 22 H2N H E 21 19 16 0.990 117.6 -63.2 0.2360 23 C2N C B 21 19 16 1.346 122.2 96.8 0.5880 24 O2N O E 23 21 19 1.235 123.1 9.6 -0.5790 25 CME CG 3 23 21 19 1.508 116.0 -169.9 0.0630 26 H1M HC E 25 23 21 1.090 107.3 97.2 0.0000 27 H2M HC E 25 23 21 1.090 110.2 -134.2 0.0000 28 H3M HC E 25 23 21 1.090 111.9 -13.7 0.0000 29 O4 OS M 14 7 6 1.435 108.4 178.1 -0.4780 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3,4,6-ACETAMIDO-A-L-GLUCO- hf/6-31G*//hf/6-31g* RESP0.010 346yA.dat QyA INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.430 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.390 109.2 178.5 0.4680 5 H1 H2 E 4 3 2 1.090 110.0 58.1 0.0000 6 O5 OS M 4 3 2 1.448 108.4 -64.4 -0.5680 7 C5 CG M 6 4 3 1.449 114.9 -58.9 0.2460 8 H5 H1 E 7 6 4 1.090 107.9 57.3 0.0000 9 C6 CG 3 7 6 4 1.514 106.9 173.4 0.3280 10 O6 OS E 9 7 6 1.416 110.4 60.6 -0.4610 11 H61 H1 E 9 7 6 1.090 107.4 -59.3 0.0000 12 H62 H1 E 9 7 6 1.090 107.3 -177.4 0.0000 13 C4 CG 3 7 6 4 1.521 108.4 -62.7 0.3220 14 H4 H1 E 13 7 6 1.090 110.2 -60.0 0.0000 15 O4 OS E 13 7 6 1.435 108.4 178.1 -0.4780 16 C3 CG 3 13 7 6 1.530 108.7 58.5 0.1650 17 H3 H1 E 16 13 7 1.090 111.1 60.7 0.0000 18 C2 CG B 16 13 7 1.534 111.2 -57.0 0.2450 19 H2 H1 E 18 16 13 1.090 108.7 -62.9 0.0000 20 N2 N B 18 16 13 1.457 111.1 178.0 -0.5520 21 H2N H E 20 18 16 0.990 117.6 -63.2 0.2360 22 C2N C B 20 18 16 1.346 122.2 96.8 0.5880 23 O2N O E 22 20 18 1.235 123.1 9.6 -0.5790 24 CME CG 3 22 20 18 1.508 116.0 -169.9 0.0630 25 H1M HC E 24 22 20 1.090 107.3 97.2 0.0000 26 H2M HC E 24 22 20 1.090 110.2 -134.2 0.0000 27 H3M HC E 24 22 20 1.090 111.9 -13.7 0.0000 28 O3 OS M 16 13 7 1.430 108.4 -177.6 -0.4110 LOOP C2 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 1-B-L-GlcNAc- RESP 0.010 HF/6-31G*//HF/6-31G* 1yB.dat 1yB INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.421 113.3 60.0 0.2870 6 H1 H2 E 5 4 3 1.102 111.6 -56.2 0.0000 7 C2 CG 3 5 4 3 1.529 110.6 -175.0 0.4800 8 H2 H1 E 7 5 4 1.105 108.8 -58.5 0.0000 9 N2 N B 7 5 4 1.415 110.0 66.7 -0.7220 10 H2N H E 9 7 5 0.957 110.0 26.0 0.3000 11 C2N C B 9 7 5 1.320 124.9 -142.2 0.6480 12 O2N O E 11 9 7 1.246 121.3 5.3 -0.5760 13 CME CG 3 11 9 7 1.495 115.9 -178.4 0.0340 14 H1M HC E 13 11 9 1.090 104.4 115.3 0.0000 15 H2M HC E 13 11 9 1.090 115.5 -141.7 0.0000 16 H3M HC E 13 11 9 1.090 112.5 -29.3 0.0000 17 C3 CG 3 7 5 4 1.519 111.1 -172.3 0.1800 18 H3 H1 E 17 7 5 1.101 108.4 -66.0 0.0000 19 O3 OH S 17 7 5 1.421 110.1 173.5 -0.6810 20 H3O HO E 19 17 7 0.976 108.5 -51.3 0.4230 21 C4 CG 3 17 7 5 1.528 110.5 53.1 0.3020 22 H4 H1 E 21 17 7 1.100 110.6 66.6 0.0000 23 O4 OH S 21 17 7 1.430 108.6 -172.8 -0.7160 24 H4O HO E 23 21 17 0.958 109.2 139.6 0.4360 25 C5 CG 3 21 17 7 1.435 110.0 -52.5 0.2080 26 H5 H1 E 25 21 17 1.105 109.1 -66.3 0.0000 27 O5 OS E 25 21 17 1.412 112.9 54.9 -0.4330 28 C6 CG 3 25 21 17 1.517 111.3 174.2 0.2890 29 H61 H1 E 28 25 21 1.092 108.3 56.0 0.0000 30 H62 H1 E 28 25 21 1.093 108.8 -63.1 0.0000 31 O6 OH S 28 25 21 1.413 112.7 172.7 -0.6890 32 H6O HO E 31 28 25 0.955 108.1 58.1 0.4240 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE B-L-GlcNAc- RESP 0.010 HF/6-31G*//HF/6-31G* 0yB.dat 0yB INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.2870 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 -175.0 0.4800 7 H2 H1 E 6 4 3 1.105 108.8 -58.5 0.0000 8 N2 N B 6 4 3 1.415 110.0 66.7 -0.7220 9 H2N H E 8 6 4 0.957 110.0 26.0 0.3000 10 C2N C B 8 6 4 1.320 124.9 -142.2 0.6480 11 O2N O E 10 8 6 1.246 121.3 5.3 -0.5760 12 CME CG 3 10 8 6 1.495 115.9 -178.4 0.0340 13 H1M HC E 12 10 8 1.090 104.4 115.3 0.0000 14 H2M HC E 12 10 8 1.090 115.5 -141.7 0.0000 15 H3M HC E 12 10 8 1.090 112.5 -29.3 0.0000 16 C3 CG M 6 4 3 1.519 111.1 -172.3 0.1800 17 H3 H1 E 16 6 4 1.101 108.4 -66.0 0.0000 18 O3 OH S 16 6 4 1.421 110.1 173.5 -0.6810 19 H3O HO E 18 16 6 0.976 108.5 -51.3 0.4230 20 C4 CG M 16 6 4 1.528 110.5 53.1 0.3020 21 H4 H1 E 20 16 6 1.100 110.6 66.6 0.0000 22 O4 OH S 20 16 6 1.430 108.6 -172.8 -0.7160 23 H4O HO E 22 20 16 0.958 109.2 139.6 0.4360 24 C5 CG M 20 16 6 1.435 110.0 -52.5 0.2080 25 H5 H1 E 24 20 16 1.105 109.1 -66.3 0.0000 26 O5 OS E 24 20 16 1.412 112.9 54.9 -0.4330 27 C6 CG 3 24 20 16 1.517 111.3 174.2 0.2890 28 H61 H1 E 27 24 20 1.092 108.3 56.0 0.0000 29 H62 H1 E 27 24 20 1.093 108.8 -63.1 0.0000 30 O6 OH S 27 24 20 1.413 112.7 172.7 -0.6890 31 H6O HO E 30 27 24 0.955 108.1 58.1 0.4240 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3-B-L-GlcNAc- RESP 0.010 HF/6-31G*//HF/6-31G* 3yB.dat 3yB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.2870 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 -175.0 0.4800 7 H2 H1 E 6 4 3 1.105 108.8 -58.5 0.0000 8 N2 N B 6 4 3 1.415 110.0 66.7 -0.7220 9 H2N H E 8 6 4 0.957 110.0 26.0 0.3000 10 C2N C B 8 6 4 1.320 124.9 -142.2 0.6480 11 O2N O E 10 8 6 1.246 121.3 5.3 -0.5760 12 CME CG 3 10 8 6 1.495 115.9 -178.4 0.0340 13 H1M HC E 12 10 8 1.090 104.4 115.3 0.0000 14 H2M HC E 12 10 8 1.090 115.5 -141.7 0.0000 15 H3M HC E 12 10 8 1.090 112.5 -29.3 0.0000 16 C3 CG M 6 4 3 1.519 111.1 -172.3 0.1800 17 H3 H1 E 16 6 4 1.101 108.4 -66.0 0.0000 18 C4 CG 3 16 6 4 1.528 110.5 53.1 0.3020 19 H4 H1 E 18 16 6 1.100 110.6 66.6 0.0000 20 O4 OH S 18 16 6 1.430 108.6 -172.8 -0.7160 21 H4O HO E 20 18 16 0.958 109.2 139.6 0.4360 22 C5 CG 3 18 16 6 1.435 110.0 -52.5 0.2080 23 H5 H1 E 22 18 16 1.105 109.1 -66.3 0.0000 24 O5 OS E 22 18 16 1.412 112.9 54.9 -0.4330 25 C6 CG 3 22 18 16 1.517 111.3 174.2 0.2890 26 H61 H1 E 25 22 18 1.092 108.3 56.0 0.0000 27 H62 H1 E 25 22 18 1.093 108.8 -63.1 0.0000 28 O6 OH S 25 22 18 1.413 112.7 172.7 -0.6890 29 H6O HO E 28 25 22 0.955 108.1 58.1 0.4240 30 O3 OS M 16 6 4 1.421 110.1 173.5 -0.4520 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 4-B-L-GlcNAc- RESP 0.010 HF/6-31G*//HF/6-31G* 4yB.dat 4yB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.2870 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 -175.0 0.4800 7 H2 H1 E 6 4 3 1.105 108.8 -58.5 0.0000 8 N2 N B 6 4 3 1.415 110.0 66.7 -0.7220 9 H2N H E 8 6 4 0.957 110.0 26.0 0.3000 10 C2N C B 8 6 4 1.320 124.9 -142.2 0.6480 11 O2N O E 10 8 6 1.246 121.3 5.3 -0.5760 12 CME CG 3 10 8 6 1.495 115.9 -178.4 0.0340 13 H1M HC E 12 10 8 1.090 104.4 115.3 0.0000 14 H2M HC E 12 10 8 1.090 115.5 -141.7 0.0000 15 H3M HC E 12 10 8 1.090 112.5 -29.3 0.0000 16 C3 CG M 6 4 3 1.519 111.1 -172.3 0.1800 17 H3 H1 E 16 6 4 1.101 108.4 -66.0 0.0000 18 O3 OH S 16 6 4 1.421 110.1 173.5 -0.6810 19 H3O HO E 18 16 6 0.976 108.5 -51.3 0.4230 20 C4 CG M 16 6 4 1.528 110.5 53.1 0.3020 21 H4 H1 E 20 16 6 1.100 110.6 66.6 0.0000 22 C5 CG 3 20 16 6 1.435 110.0 -52.5 0.2080 23 H5 H1 E 22 20 16 1.105 109.1 -66.3 0.0000 24 O5 OS E 22 20 16 1.412 112.9 54.9 -0.4330 25 C6 CG 3 22 20 16 1.517 111.3 174.2 0.2890 26 H61 H1 E 25 22 20 1.092 108.3 56.0 0.0000 27 H62 H1 E 25 22 20 1.093 108.8 -63.1 0.0000 28 O6 OH S 25 22 20 1.413 112.7 172.7 -0.6890 29 H6O HO E 28 25 22 0.955 108.1 58.1 0.4240 30 O4 OS M 20 16 6 1.430 108.6 -172.8 -0.4740 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 6-B-L-GlcNAc- RESP 0.010 HF/6-31G*//HF/6-31G* 6yB.dat 6yB INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.2870 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 -175.0 0.4800 7 H2 H1 E 6 4 3 1.105 108.8 -58.5 0.0000 8 N2 N B 6 4 3 1.415 110.0 66.7 -0.7220 9 H2N H E 8 6 4 0.957 110.0 26.0 0.3000 10 C2N C B 8 6 4 1.320 124.9 -142.2 0.6480 11 O2N O E 10 8 6 1.246 121.3 5.3 -0.5760 12 CME CG 3 10 8 6 1.495 115.9 -178.4 0.0340 13 H1M HC E 12 10 8 1.090 104.4 115.3 0.0000 14 H2M HC E 12 10 8 1.090 115.5 -141.7 0.0000 15 H3M HC E 12 10 8 1.090 112.5 -29.3 0.0000 16 C3 CG M 6 4 3 1.519 111.1 -172.3 0.1800 17 H3 H1 E 16 6 4 1.101 108.4 -66.0 0.0000 18 O3 OH S 16 6 4 1.421 110.1 173.5 -0.6810 19 H3O HO E 18 16 6 0.976 108.5 -51.3 0.4230 20 C4 CG M 16 6 4 1.528 110.5 53.1 0.3020 21 H4 H1 E 20 16 6 1.100 110.6 66.6 0.0000 22 O4 OH S 20 16 6 1.430 108.6 -172.8 -0.7160 23 H4O HO E 22 20 16 0.958 109.2 139.6 0.4360 24 C5 CG M 20 16 6 1.435 110.0 -52.5 0.2080 25 H5 H1 E 24 20 16 1.105 109.1 -66.3 0.0000 26 O5 OS E 24 20 16 1.412 112.9 54.9 -0.4330 27 C6 CG 3 24 20 16 1.517 111.3 174.2 0.2890 28 H61 H1 E 27 24 20 1.092 108.3 56.0 0.0000 29 H62 H1 E 27 24 20 1.093 108.8 -63.1 0.0000 30 O6 OS M 27 24 20 1.413 112.7 172.7 -0.4590 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3,4-B-L-GlcNAc- RESP 0.010 HF/6-31G*//HF/6-31G* 34yB.dat WyB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.2870 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 -175.0 0.4800 7 H2 H1 E 6 4 3 1.105 108.8 -58.5 0.0000 8 N2 N B 6 4 3 1.415 110.0 66.7 -0.7220 9 H2N H E 8 6 4 0.957 110.0 26.0 0.3000 10 C2N C B 8 6 4 1.320 124.9 -142.2 0.6480 11 O2N O E 10 8 6 1.246 121.3 5.3 -0.5760 12 CME CG 3 10 8 6 1.495 115.9 -178.4 0.0340 13 H1M HC E 12 10 8 1.090 104.4 115.3 0.0000 14 H2M HC E 12 10 8 1.090 115.5 -141.7 0.0000 15 H3M HC E 12 10 8 1.090 112.5 -29.3 0.0000 16 C3 CG M 6 4 3 1.519 111.1 -172.3 0.1800 17 H3 H1 E 16 6 4 1.101 108.4 -66.0 0.0000 18 C4 CG 3 16 6 4 1.528 110.5 53.1 0.3020 19 H4 H1 E 18 16 6 1.100 110.6 66.6 0.0000 20 O4 OS E 18 16 6 1.430 108.6 -172.8 -0.4740 21 C5 CG 3 18 16 6 1.435 110.0 -52.5 0.2080 22 H5 H1 E 21 18 16 1.105 109.1 -66.3 0.0000 23 O5 OS E 21 18 16 1.412 112.9 54.9 -0.4330 24 C6 CG 3 21 18 16 1.517 111.3 174.2 0.2890 25 H61 H1 E 24 21 18 1.092 108.3 56.0 0.0000 26 H62 H1 E 24 21 18 1.093 108.8 -63.1 0.0000 27 O6 OH S 24 21 18 1.413 112.7 172.7 -0.6890 28 H6O HO E 27 24 21 0.955 108.1 58.1 0.4240 29 O3 OS M 16 6 4 1.421 110.1 173.5 -0.4520 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3,6-B-L-GlcNAc- RESP 0.010 HF/6-31G*//HF/6-31G* 36yB.dat VyB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.2870 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 -175.0 0.4800 7 H2 H1 E 6 4 3 1.105 108.8 -58.5 0.0000 8 N2 N B 6 4 3 1.415 110.0 66.7 -0.7220 9 H2N H E 8 6 4 0.957 110.0 26.0 0.3000 10 C2N C B 8 6 4 1.320 124.9 -142.2 0.6480 11 O2N O E 10 8 6 1.246 121.3 5.3 -0.5760 12 CME CG 3 10 8 6 1.495 115.9 -178.4 0.0340 13 H1M HC E 12 10 8 1.090 104.4 115.3 0.0000 14 H2M HC E 12 10 8 1.090 115.5 -141.7 0.0000 15 H3M HC E 12 10 8 1.090 112.5 -29.3 0.0000 16 C3 CG M 6 4 3 1.519 111.1 -172.3 0.1800 17 H3 H1 E 16 6 4 1.101 108.4 -66.0 0.0000 18 C4 CG 3 16 6 4 1.528 110.5 53.1 0.3020 19 H4 H1 E 18 16 6 1.100 110.6 66.6 0.0000 20 O4 OH S 18 16 6 1.430 108.6 -172.8 -0.7160 21 H4O HO E 20 18 16 0.958 109.2 139.6 0.4360 22 C5 CG 3 18 16 6 1.435 110.0 -52.5 0.2080 23 H5 H1 E 22 18 16 1.105 109.1 -66.3 0.0000 24 O5 OS E 22 18 16 1.412 112.9 54.9 -0.4330 25 C6 CG 3 22 18 16 1.517 111.3 174.2 0.2890 26 H61 H1 E 25 22 18 1.092 108.3 56.0 0.0000 27 H62 H1 E 25 22 18 1.093 108.8 -63.1 0.0000 28 O6 OS E 25 22 18 1.413 112.7 172.7 -0.4590 29 O3 OS M 16 6 4 1.421 110.1 173.5 -0.4520 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 4,6-B-L-GlcNAc- RESP 0.010 HF/6-31G*//HF/6-31G* 46yB.dat UyB INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.2870 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 -175.0 0.4800 7 H2 H1 E 6 4 3 1.105 108.8 -58.5 0.0000 8 N2 N B 6 4 3 1.415 110.0 66.7 -0.7220 9 H2N H E 8 6 4 0.957 110.0 26.0 0.3000 10 C2N C B 8 6 4 1.320 124.9 -142.2 0.6480 11 O2N O E 10 8 6 1.246 121.3 5.3 -0.5760 12 CME CG 3 10 8 6 1.495 115.9 -178.4 0.0340 13 H1M HC E 12 10 8 1.090 104.4 115.3 0.0000 14 H2M HC E 12 10 8 1.090 115.5 -141.7 0.0000 15 H3M HC E 12 10 8 1.090 112.5 -29.3 0.0000 16 C3 CG M 6 4 3 1.519 111.1 -172.3 0.1800 17 H3 H1 E 16 6 4 1.101 108.4 -66.0 0.0000 18 O3 OH S 16 6 4 1.421 110.1 173.5 -0.6810 19 H3O HO E 18 16 6 0.976 108.5 -51.3 0.4230 20 C4 CG M 16 6 4 1.528 110.5 53.1 0.3020 21 H4 H1 E 20 16 6 1.100 110.6 66.6 0.0000 22 C5 CG 3 20 16 6 1.435 110.0 -52.5 0.2080 23 H5 H1 E 22 20 16 1.105 109.1 -66.3 0.0000 24 O5 OS E 22 20 16 1.412 112.9 54.9 -0.4330 25 C6 CG 3 22 20 16 1.517 111.3 174.2 0.2890 26 H61 H1 E 25 22 20 1.092 108.3 56.0 0.0000 27 H62 H1 E 25 22 20 1.093 108.8 -63.1 0.0000 28 O6 OS E 25 22 20 1.413 112.7 172.7 -0.4590 29 O4 OS M 20 16 6 1.430 108.6 -172.8 -0.4740 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 3,4,6-B-L-GlcNAc- RESP 0.010 HF/6-31G*//HF/6-31G* 346yB.dat QyB INT 0 CORRECT OMIT DU BEG -0.3880 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.522 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.422 109.5 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.3 180.0 0.2870 5 H1 H2 E 4 3 2 1.102 111.6 -56.2 0.0000 6 C2 CG M 4 3 2 1.529 110.6 -175.0 0.4800 7 H2 H1 E 6 4 3 1.105 108.8 -58.5 0.0000 8 N2 N B 6 4 3 1.415 110.0 66.7 -0.7220 9 H2N H E 8 6 4 0.957 110.0 26.0 0.3000 10 C2N C B 8 6 4 1.320 124.9 -142.2 0.6480 11 O2N O E 10 8 6 1.246 121.3 5.3 -0.5760 12 CME CG 3 10 8 6 1.495 115.9 -178.4 0.0340 13 H1M HC E 12 10 8 1.090 104.4 115.3 0.0000 14 H2M HC E 12 10 8 1.090 115.5 -141.7 0.0000 15 H3M HC E 12 10 8 1.090 112.5 -29.3 0.0000 16 C3 CG M 6 4 3 1.519 111.1 -172.3 0.1800 17 H3 H1 E 16 6 4 1.101 108.4 -66.0 0.0000 18 C4 CG 3 16 6 4 1.528 110.5 53.1 0.3020 19 H4 H1 E 18 16 6 1.100 110.6 66.6 0.0000 20 O4 OS E 18 16 6 1.430 108.6 -172.8 -0.4740 21 C5 CG 3 18 16 6 1.435 110.0 -52.5 0.2080 22 H5 H1 E 21 18 16 1.105 109.1 -66.3 0.0000 23 O5 OS E 21 18 16 1.412 112.9 54.9 -0.4330 24 C6 CG 3 21 18 16 1.517 111.3 174.2 0.2890 25 H61 H1 E 24 21 18 1.092 108.3 56.0 0.0000 26 H62 H1 E 24 21 18 1.093 108.8 -63.1 0.0000 27 O6 OS E 24 21 18 1.413 112.7 172.7 -0.4590 28 O3 OS M 16 6 4 1.421 110.1 173.5 -0.4520 LOOP O5 C1 IMPROPER C2 C2N N2 H2N CME N2 C2N O2N DONE 0-[ALPHA-D-GULO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 0ka.dat 0KA INT 0 CORRECT OMIT DU BEG 0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4730 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2810 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.7160 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4270 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.3540 11 H3 H1 E 10 6 4 1.101 109.0 -173.3 0.0000 12 O3 OH S 10 6 4 1.421 109.9 65.8 -0.7440 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.4360 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.1960 15 H4 H1 E 14 10 6 1.100 109.6 171.4 0.0000 16 O4 OH S 14 10 6 1.430 109.6 -68.1 -0.7120 17 H4O HO E 16 14 10 0.958 109.2 115.2 0.4200 18 C5 CG M 14 10 6 1.528 110.1 52.8 0.3010 19 H5 H1 E 18 14 10 1.105 108.8 65.6 0.0000 20 O5 OS E 18 14 10 1.435 110.8 -54.4 -0.5400 21 C6 CG M 18 14 10 1.517 113.3 -174.2 0.2870 22 H61 H1 E 21 18 14 1.092 108.3 57.1 0.0000 23 H62 H1 E 21 18 14 1.093 108.8 -54.9 0.0000 24 O6 OH M 21 18 14 1.413 112.7 178.9 -0.6910 25 H6O HO E 24 21 18 0.955 108.1 96.0 0.4220 LOOP O5 C1 DONE 1-[ALPHA-D-GULO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 1ka.dat 1KA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 O1 OS M 3 2 1 1.500 113.9 180.0 -0.3880 5 C1 CG 3 4 3 2 1.400 113.9 60.0 0.4730 6 H1 H2 E 5 4 3 1.102 110.7 -56.2 0.0000 7 C2 CG 3 5 4 3 1.524 107.4 -171.5 0.2810 8 H2 H1 E 7 5 4 1.105 108.8 171.5 0.0000 9 O2 OH S 7 5 7 1.415 106.3 52.4 -0.7160 10 H2O HO E 9 7 5 0.957 110.0 -74.9 0.4270 11 C3 CG 3 7 5 4 1.529 110.3 -67.6 0.3540 12 H3 H1 E 11 7 5 1.101 109.0 -173.3 0.0000 13 O3 OH S 11 7 5 1.421 109.9 65.8 -0.7440 14 H3O HO E 13 11 7 0.976 108.5 -70.1 0.4360 15 C4 CG 3 11 7 5 1.519 110.6 -53.3 0.1960 16 H4 H1 E 15 11 7 1.100 109.6 171.4 0.0000 17 O4 OH S 15 11 7 1.430 109.6 -68.1 -0.7120 18 H4O HO E 17 15 11 0.958 109.2 115.2 0.4200 19 C5 CG 3 15 11 7 1.528 110.1 52.8 0.3010 20 H5 H1 E 19 15 11 1.105 108.8 65.6 0.0000 21 O5 OS E 19 15 11 1.435 110.8 -54.4 -0.5400 22 C6 CG 3 19 15 11 1.517 113.3 -174.2 0.2870 23 H61 H1 E 22 19 15 1.092 108.3 57.1 0.0000 24 H62 H1 E 22 19 15 1.093 108.8 -54.9 0.0000 25 O6 OH 3 22 19 15 1.413 112.7 178.9 -0.6910 26 H6O HO E 25 22 19 0.955 108.1 96.0 0.4220 LOOP O5 C1 DONE 2-[ALPHA-D-GULO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 2ka.dat 2KA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4730 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2810 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.3540 9 H3 H1 E 8 6 4 1.101 109.0 -173.3 0.0000 10 O3 OH S 8 6 4 1.421 109.9 65.8 -0.7440 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0.4360 12 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.1960 13 H4 H1 E 12 8 6 1.100 109.6 171.4 0.0000 14 O4 OH S 12 8 6 1.430 109.6 -68.1 -0.7120 15 H4O HO E 14 12 8 0.958 109.2 115.2 0.4200 16 C5 CG 3 12 8 6 1.528 110.1 52.8 0.3010 17 H5 H1 E 16 12 8 1.105 108.8 65.6 0.0000 18 O5 OS E 16 12 8 1.435 110.8 -54.4 -0.5400 19 C6 CG 3 16 12 8 1.517 113.3 -174.2 0.2870 20 H61 H1 E 19 16 12 1.092 108.3 57.1 0.0000 21 H62 H1 E 19 16 12 1.093 108.8 -54.9 0.0000 22 O6 OH S 19 16 12 1.413 112.7 178.9 -0.6910 23 H6O HO E 22 19 16 0.955 108.1 96.0 0.4220 24 O2 OS M 6 4 3 1.415 106.3 52.4 -0.4830 LOOP O5 C1 DONE 3-[ALPHA-D-GULO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 3ka.dat 3KA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4730 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2810 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.7160 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4270 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.3540 11 H3 H1 E 10 6 4 1.101 109.0 -173.3 0.0000 12 C4 CG 3 10 6 4 1.519 110.6 -53.3 0.1960 13 H4 H1 E 12 10 6 1.100 109.6 171.4 0.0000 14 O4 OH S 12 10 6 1.430 109.6 -68.1 -0.7120 15 H4O HO E 14 12 10 0.958 109.2 115.2 0.4200 16 C5 CG 3 12 10 6 1.528 110.1 52.8 0.3010 17 H5 H1 E 16 12 10 1.105 108.8 65.6 0.0000 18 O5 OS E 16 12 10 1.435 110.8 -54.4 -0.5400 19 C6 CG 3 16 12 10 1.517 113.3 -174.2 0.2870 20 H61 H1 E 19 16 12 1.092 108.3 57.1 0.0000 21 H62 H1 E 19 16 12 1.093 108.8 -54.9 0.0000 22 O6 OH S 19 16 12 1.413 112.7 178.9 -0.6910 23 H6O HO E 22 19 16 0.955 108.1 96.0 0.4220 24 O3 OS M 10 6 4 1.421 109.9 65.8 -0.5020 LOOP O5 C1 DONE 4-[ALPHA-D-GULO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 4ka.dat 4KA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4730 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2810 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.7160 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4270 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.3540 11 H3 H1 E 10 6 4 1.101 109.0 -173.3 0.0000 12 O3 OH S 10 6 4 1.421 109.9 65.8 -0.7440 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.4360 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.1960 15 H4 H1 E 14 10 6 1.100 109.6 171.4 0.0000 16 C5 CG 3 14 10 6 1.528 110.1 52.8 0.3010 17 H5 H1 E 16 14 10 1.105 108.8 65.6 0.0000 18 O5 OS E 16 14 10 1.435 110.8 -54.4 -0.5400 19 C6 CG 3 16 14 10 1.517 113.3 -174.2 0.2870 20 H61 H1 E 19 16 14 1.092 108.3 57.1 0.0000 21 H62 H1 E 19 16 14 1.093 108.8 -54.9 0.0000 22 O6 OH S 19 16 14 1.413 112.7 178.9 -0.6910 23 H6O HO E 22 19 16 0.955 108.1 96.0 0.4220 24 O4 OS M 14 10 6 1.430 109.6 -68.1 -0.4860 LOOP O5 C1 DONE 6-[ALPHA-D-GULO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 6ka.dat 6KA INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4730 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2810 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.7160 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4270 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.3540 11 H3 H1 E 10 6 4 1.101 109.0 -173.3 0.0000 12 O3 OH S 10 6 4 1.421 109.9 65.8 -0.7440 13 H3O HO E 12 10 6 0.976 108.5 -70.1 0.4360 14 C4 CG M 10 6 4 1.519 110.6 -53.3 0.1960 15 H4 H1 E 14 10 6 1.100 109.6 171.4 0.0000 16 O4 OH S 14 10 6 1.430 109.6 -68.1 -0.7120 17 H4O HO E 16 14 10 0.958 109.2 115.2 0.4200 18 C5 CG M 14 10 6 1.528 110.1 52.8 0.3010 19 H5 H1 E 18 14 10 1.105 108.8 65.6 0.0000 20 O5 OS E 18 14 10 1.435 110.8 -54.4 -0.5400 21 C6 CG M 18 14 10 1.517 113.3 -174.2 0.2870 22 H61 H1 E 21 18 14 1.092 108.3 57.1 0.0000 23 H62 H1 E 21 18 14 1.093 108.8 -54.9 0.0000 24 O6 OS M 21 18 14 1.413 112.7 178.9 -0.4630 LOOP O5 C1 DONE 2,3-[ALPHA-D-GULO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 23ka.dat ZKA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4730 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2810 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.3540 9 H3 H1 E 8 6 4 1.101 109.0 -173.3 0.0000 10 O3 OS E 8 6 4 1.421 109.9 65.8 -0.5020 11 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.1960 12 H4 H1 E 11 8 6 1.100 109.6 171.4 0.0000 13 O4 OH S 11 8 6 1.430 109.6 -68.1 -0.7120 14 H4O HO E 13 11 8 0.958 109.2 115.2 0.4200 15 C5 CG 3 11 8 6 1.528 110.1 52.8 0.3010 16 H5 H1 E 15 11 8 1.105 108.8 65.6 0.0000 17 O5 OS E 15 11 8 1.435 110.8 -54.4 -0.5400 18 C6 CG 3 15 11 8 1.517 113.3 -174.2 0.2870 19 H61 H1 E 18 15 11 1.092 108.3 57.1 0.0000 20 H62 H1 E 18 15 11 1.093 108.8 -54.9 0.0000 21 O6 OH S 18 15 11 1.413 112.7 178.9 -0.6910 22 H6O HO E 21 18 15 0.955 108.1 96.0 0.4220 23 O2 OS M 6 4 3 1.415 106.3 52.4 -0.4830 LOOP O5 C1 DONE 2,4-[ALPHA-D-GULO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 24ka.dat YKA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4730 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2810 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.3540 9 H3 H1 E 8 6 4 1.101 109.0 -173.3 0.0000 10 O3 OH S 8 6 4 1.421 109.9 65.8 -0.7440 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0.4360 12 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.1960 13 H4 H1 E 12 8 6 1.100 109.6 171.4 0.0000 14 O4 OS E 12 8 6 1.430 109.6 -68.1 -0.4860 15 C5 CG 3 12 8 6 1.528 110.1 52.8 0.3010 16 H5 H1 E 15 12 8 1.105 108.8 65.6 0.0000 17 O5 OS E 15 12 8 1.435 110.8 -54.4 -0.5400 18 C6 CG 3 15 12 8 1.517 113.3 -174.2 0.2870 19 H61 H1 E 18 15 12 1.092 108.3 57.1 0.0000 20 H62 H1 E 18 15 12 1.093 108.8 -54.9 0.0000 21 O6 OH S 18 15 12 1.413 112.7 178.9 -0.6910 22 H6O HO E 21 18 15 0.955 108.1 96.0 0.4220 23 O2 OS M 6 4 3 1.415 106.3 52.4 -0.4830 LOOP O5 C1 DONE 2,6-[ALPHA-D-GULO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 26ka.dat XKA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4730 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2810 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 C3 CG 3 6 4 3 1.529 110.3 -67.6 0.3540 9 H3 H1 E 8 6 4 1.101 109.0 -173.3 0.0000 10 O3 OH S 8 6 4 1.421 109.9 65.8 -0.7440 11 H3O HO E 10 8 6 0.976 108.5 -70.1 0.4360 12 C4 CG 3 8 6 4 1.519 110.6 -53.3 0.1960 13 H4 H1 E 12 8 6 1.100 109.6 171.4 0.0000 14 O4 OH S 12 8 6 1.430 109.6 -68.1 -0.7120 15 H4O HO E 14 12 8 0.958 109.2 115.2 0.4200 16 C5 CG 3 12 8 6 1.528 110.1 52.8 0.3010 17 H5 H1 E 16 12 8 1.105 108.8 65.6 0.0000 18 O5 OS E 16 12 8 1.435 110.8 -54.4 -0.5400 19 C6 CG 3 16 12 8 1.517 113.3 -174.2 0.2870 20 H61 H1 E 19 16 12 1.092 108.3 57.1 0.0000 21 H62 H1 E 19 16 12 1.093 108.8 -54.9 0.0000 22 O6 OS E 19 16 12 1.413 112.7 178.9 -0.4630 23 O2 OS M 6 4 3 1.415 106.3 52.4 -0.4830 LOOP O5 C1 DONE 3,4-[ALPHA-D-GULO-] terminal, RESP 0.010 HF/6-31G*//HF/6-31G* 34ka.dat WKA INT 0 CORRECT OMIT DU BEG -0.1940 1 DUMM DU M 0 -1 -2 0.000 0.0 0.0 0.0000 2 DUMM DU M 1 0 -1 1.000 0.0 0.0 0.0000 3 DUMM DU M 2 1 0 1.000 0.0 0.0 0.0000 4 C1 CG M 3 2 1 1.400 113.9 60.0 0.4730 5 H1 H2 E 4 3 2 1.102 110.7 -56.2 0.0000 6 C2 CG M 4 3 2 1.524 107.4 -171.5 0.2810 7 H2 H1 E 6 4 3 1.105 108.8 171.5 0.0000 8 O2 OH S 6 4 3 1.415 106.3 52.4 -0.7160 9 H2O HO E 8 6 4 0.957 110.0 -74.9 0.4270 10 C3 CG M 6 4 3 1.529 110.3 -67.6 0.3540 11 H3 H1 E 10 6 4 1.101 109.0 -173.3 0.0000 12