GLYCAM_06_H PARAMETERS (FOR AMBER 11.0, RESP 0.010), COPYRIGHT CCRC 2011 Cg 12.01 ! sp3 C aliphatic CT 12.01 sp3 C aliphatic Cy 12.01 sp3 C aliphatic - for sialic acid only! C 12.01 sp2 C carbonyl group Cp 12.01 sp3 C aliphatic - carbon atom bonded to an oxygen atom bonded to a phosphorus atom Ck 12.01 sp2 C alkenes Cj 12.01 sp2 C alkenes for adjacent double bonds H 1.008 H Bonded to nitrogen atoms H1 1.008 H aliph. bond. to C with 1 electrwd. groups H2 1.008 H aliph. bond. to C with 2 electrwd. groups Hc 1.008 H aliph. bond. to C without electrwd. groups Ha 1.008 H aliph. bond. to C in alkenes eg Ck Ho 1.008 H hydroxyl group HW 1.008 H TIP3P water Hp 1.008 H bonded to C next to positively charged group Ng 14.01 sp2 N amide group NT 14.01 sp3 N amine group N3 14.01 sp3 N for charged amino groups (Lys, phospholipids, etc) O 16.00 O carbonyl group O2 16.00 O carboxyl group Oh 16.00 O hydroxyl group Os 16.00 O ether Oy 16.00 O ether - for sialic acid only! OW 16.00 O TIP3P water S 32.06 sulphur in sulphates Sm 32.06 sulfane carbohydrate linkage (-CH2-S-CH2-) P 30.97 phosphate in phosphates C H Ho Ng NT N3 O Oh Os P O2 Cg-N 337.0 1.450 Copy of Cg-Ng from GLYCAM06 CT-Os 320.0 1.410 Copy of CT-OS from parm99.dat S -Ng 238.0 1.675 N-Sulfate - Using avg value from ZULPIF and ZULPIF01 (CSD 1.638 A) Cg-Sm 237.0 1.810 Changed from 222.0 based on methanethiol nmodes N3-H 434.0 1.010 Parm10 N3-Cg 355.0 1.490 Methanaminium (eqm value from crystal avg) Cj-Ck 350.9 1.467 CRC manual for 1,3-butadiene Os-Cj 454.5 1.359 copy of Os-Ck Os-Ck 454.5 1.359 Methoxyethene (JACS 1993, 115, 11921) Cj-Cj 629.0 1.337 copy of Ck-Ck Ck-Ck 629.0 1.337 JCC 1996, 17 (5&6),669 Cg-Cj 324.0 1.514 copy of Cg-Ck Cg-Ck 324.0 1.514 JCC 1996, 17 (5&6),669 Cj-Ha 360.0 1.095 copy of Ck-Ha Ck-Ha 360.0 1.095 Ethane for alkenes Cg-Hp 360.0 1.095 Copy of Cg-Hc NT-H 434.0 1.010 Parm99 NT-Cg 352.0 1.470 K calculated from methyl amine (eqm value from crystal average) Cg-Cp 310.0 1.520 Copy of Cg-Cg Cp-H2 340.0 1.090 Copy of Cg-H1 Cp-H1 340.0 1.090 Copy of Cg-H1 Cp-Os 285.0 1.460 Copy of Cg-Os P -Os 230.0 1.610 Parm94 P -O2 525.0 1.480 Parm10 S -Os 206.0 1.589 K calculated from methyl sulphate (eqm value from THEOCHEM 395/396 (1997) 107-122) S -O2 620.0 1.440 K calculated from methyl sulphate (eqm value from THEOCHEM 395/396 (1997) 107-122) C -Os 450.0 1.323 Parm99 OW-HW 553.0 0.9572 TIP3P water HW-HW 553.0 1.5136 TIP3P water Cg-Cg 310.0 1.520 Butane (gauche, and trans) Cg-Hc 340.0 1.090 Parm94 Cg-H1 340.0 1.090 Parm94 Cg-H2 340.0 1.090 Parm94 Cg-Oh 320.0 1.430 Methanol Cg-C 220.0 1.530 2-Methylpropanoate Cg-Ng 337.0 1.450 N-Methylethanamide C -O 570.0 1.229 Parm10 C -Ng 490.0 1.335 Parm94 C -O2 656.0 1.250 Parm10 C -Hc 331.0 1.090 Parm91 C -H1 410.0 1.092 Methanol Oh-Ho 553.0 0.960 Methanol Ng-H 434.0 1.010 Parm94 Cy-Oh 320.0 1.410 Parm94 - for sialic acid only! Cg-Os 285.0 1.460 Parm94 K calculated from methyl sulphate (eqm value from THEOCHEM 395/396 (1997) 107-122) Cg-Oy 320.0 1.410 Parm94 - for sialic acid only! Cy-Cg 310.0 1.520 Butane (gauche, and trans) - for sialic acid only! Cy-Os 320.0 1.410 Parm94 - for sialic acid only! Cy-Oy 320.0 1.410 Parm94 - for sialic acid only! Cy-C 220.0 1.530 2-Methylpropanoate - for sialic acid only! H -N -Cg 30.00 118.00 Copy of H -Ng-Cg from GLYCAM06 Os-Cg-N 106.90 107.90 Copy of Os-Cg-Ng from GLYCAM06 Cg-Cg-N 80.00 109.70 Copy of CT-CT-N from parm99.dat H2-Cg-N 50.00 109.50 Copy of H1-CT-N from parm99.dat C -N -Cg 50.00 120.00 Copy of C -Ng-Cg from GLYCAM06 CT-Os-Cy 50.00 111.60 Copy of Cg-Os-Cy from GLYCAM06 H1-CT-Os 50.0 109.5 Copy of H1-CT-OS from parm99.dat CT-CT-Os 50.0 109.5 Copy of CT-CT-OS from parm99.dat S -Ng-Cg 31.0 110.0 avg value from ZULPIF & ZULPIF01 118.4 deg O2-S -Ng 84.0 108.0 avg value from ZULPIF & ZULPIF01 106.4 deg S -Ng-H 37.5 121.2 avg value from QM 6-31++g** 114.0 deg (ethylsulfamate) H2-Cg-Sm 41.5 109.6 Avg value from set of CSD crystal structures 109.2 deg Os-Cg-Sm 68.0 108.3 Avg value from set of CSD crystal structures 108.3 deg Cg-Cg-Sm 50.0 108.6 AA cys Cg-Sm-Cg 50.0 109.5 AA cyx H1-Cg-Sm 50.0 109.5 AA cys changed based on NMA nmodes Hc-Cg-Sm 50.0 109.5 AA cys changed based on NMA nmodes H -N3-Cg 45.5 109.2 Methanaminium (eqm. value copied from H -NT-Cg) H -N3-H 35.0 109.5 Parm10 N3-Cg-Hp 57.0 109.6 Methanaminium (eqm. value copied from NT-Cg-H1) Cj-Cg-Ck 46.7 111.5 Copy of Ck-Cg-Ck from GLYCAM06 Ck-Cg-Ck 46.7 111.5 K calculated from 1,4-pentadiene (value from ED of C2 and CS conformers JACS 1987,109,24,7304-7309 108.9 deg) Cj-Cg-Cj 46.7 111.5 Copy of Ck-Cg-Ck from GLYCAM06 Os-Cj-Ha 65.1 107.5 Copy of Os-Ck-Ha from GLYCAM06 Os-Ck-Ha 65.1 107.5 K calculated from methoxyethene (value from J Mol Struct 102 (1983) pg 333-345 methoxyethene 108.3 deg) Cg-Os-Cj 38.0 107.0 Copy of Cg-Os-Ck from GLYCAM06 Cg-Os-Ck 38.0 107.0 K calculated from methoxyethene (value from J Mol Struct 28 (1975) pg 193-203 methoxyethene 118.3 deg) Os-Cj-Cj 59.5 119.0 Copy of Os-Ck-Ck from GLYCAM06 Os-Ck-Ck 59.5 119.0 K calculated from methoxyethene (value from J Mol Struct 28 (1975) pg 193-203 methoxyethene 127.7 deg) Cg-Cj-Cg 46.1 115.6 Copy of Cg-Ck-Cg from GLYCAM06 Cg-Ck-Cg 46.1 115.6 K calculated from 2-methylpropene (eqm value from ED,MW average 115.6 deg) Ck-Cj-Ha 32.7 126.4 Copy of Cj-Ck-Ha from GLYCAM06 Cj-Ck-Ha 32.7 126.4 K calculated from 1,3-butadiene (value form ED of 1,3-butadiene 120.9 deg) Ck-Cj-Cj 49.4 127.7 Copy of Ck-Ck-Cj from GLYCAM06 Ck-Ck-Cj 49.4 127.7 K calculated from 1,3-butadiene (eqm value from ED 124.4 deg) Ha-Cj-Ha 31.3 117.4 Copy of Ha-Ck-Ha from GLYCAM06 Ha-Ck-Ha 31.3 117.4 K calculated from ethylene (eqm value from ED,MW average) Ha-Cj-Cj 38.2 121.3 Copy of Ha-Ck-Ck from GLYCAM06 Ha-Ck-Ck 38.2 121.3 K calculated from ethylene (eqm value from ED,MW average) H1-Cg-Cj 56.0 111.5 Copy of H1-Cg-Ck from GLYCAM06 H1-Cg-Ck 56.0 111.5 Copy of Hc-Cg-Ck from GLYCAM06 Hc-Cg-Cj 41.4 114.0 Copy of Hc-Cg-Ck from GLYCAM06 Hc-Cg-Ck 41.4 114.0 K calculated from propene (eqm value from JMS 1973,17,207-223,ED 111.7 deg) Ha-Cj-Cg 50.0 114.0 Copy of Ha-Ck-Cg from GLYCAM06 Ha-Ck-Cg 50.0 114.0 K calculated from propene (eqm value from ED,MW average) Cg-Cj-Cj 47.9 122.5 Copy of Cg-Ck-Ck from GLYCAM06 Cg-Ck-Ck 47.9 122.5 K calculated from propene (eqm value from JMS 1973,17,207-223,ED 124.3 deg) Cg-Cg-Cj 43.0 112.0 Copy of Cg-Cg-Ck from GLYCAM06 Cg-Cg-Ck 43.0 112.0 K calculated from but-1-ene (eqm value from JACS 1980,102(7),471) Oh-Cg-Cj 70.0 107.5 Copy of Oh-Cg-Ck from GLYCAM06 Oh-Cg-Ck 70.0 107.5 Copy of Oh-Cg-Cg from GLYCAM06 Hp-Cg-Hp 40.0 109.5 Copy of Hc-Cg-Hc from GLYCAM06 Hp-Cg-Cp 45.0 112.6 Copy of Cg-Cg-Hc from GLYCAM06 Hp-Cg-Cg 45.0 112.6 Copy of Cg-Cg-Hc from GLYCAM06 Cp-Os-Cg 50.00 111.60 Copy of Cg-Os-Cg from GLYCAM06 Cp-Cg-Ng 80.00 109.70 Copy of Cg-Cg-N from GLYCAM06 Cg-N3-Cg 54.0 111.1 N3-Cg-Cp 67.0 111.6 Copy of NT-Cg-Cg from GLYCAM06 N3-Cg-Cg 67.0 111.6 Copy of NT-Cg-Cg from GLYCAM06 H -NT-H 35.0 109.5 Copy of H-N3-H (Parm10) from GLYCAM06 H -NT-Cg 49.0 109.2 K calculated from methyl amine (eqm value from crystal average) NT-Cg-H1 64.0 109.6 K calculated from methyl amine (eqm value from crystal average) NT-Cg-Cg 67.0 111.6 K calculated from ethyl amine (eqm value from crystal average) Cg-NT-Cg 54.0 108.1 K calculated from dimethyl amine (eqm value from crystal average) H1-Cp-H1 45.00 109.50 Copy of H1-Cg-H1 from GLYCAM06 Cp-Cg-H1 45.00 111.00 Copy of Cg-Cg-H1 from GLYCAM06 Cg-Cp-H1 45.00 111.00 Copy of Cg-Cg-H1 from GLYCAM06 Cg-Cp-Cg 45.00 113.50 Copy of Cg-Cg-Cg from GLYCAM06 Cp-Cg-Cg 45.00 113.50 Copy of Cg-Cg-Cg from GLYCAM06 Os-Cp-Cg 70.00 108.50 Copy of Os-Cg-Cg from GLYCAM06 Os-Cg-Cp 70.00 108.50 Copy of Os-Cg-Cg from GLYCAM06 H2-Cp-Os 60.00 110.00 Copy of H1-Cg-Os from GLYCAM06 H1-Cp-Os 60.00 110.00 Copy of H1-Cg-Os from GLYCAM06 Os-P -Os 45.0 109.6 Parm94 and changed eqm value for better reproduction of average of crystal structures P -Os-Cp 50.0 119.0 K calculated from dimethyl phosphate (eqm value from crystal average) O2-P -Os 100.0 108.23 Parm99 O2-P -O2 140.0 119.9 Parm10 O2-S -O2 123.0 113.91 K calculated from methyl sulphate (eqm value from THEOCHEM 395/396 (1997) 107-122) S -Os-Cg 50.0 118.88 K calculated from methyl sulphate (eqm value from THEOCHEM 395/396 (1997) 107-122) O2-S -Os 104.0 106.87 K calculated from methyl sulphate (eqm value from THEOCHEM 395/396 (1997) 107-122) Oh-Cg-C 63.00 112.36 Glycam_93 (taken from Os-Cg-C) - for N-glycolyl Cg-Os-C 60.0 117.00 K calculated from methyl acetate (eqm value from crystal average) Os-C -O 80.0 125.00 Parm99 Os-C -Cg 95.0 110.80 K calculated from methyl acetate (eqm value from crystal average) HW-OW-HW 100. 104.52 TIP3P water HW-HW-OW 0. 127.74 (found in crystallographic water with 3 bonds) Hc-Cg-Hc 40.00 109.50 Methane, Ethane H1-Cg-H1 45.00 109.50 Methanol, Propanol H2-Cg-H2 45.00 109.50 Methanol, Propanol Cg-Cg-Hc 45.00 112.60 Ethane Cg-Cg-H1 45.00 111.00 Propanol Cg-Cp-H2 45.00 111.00 Propanol Cg-Cg-H2 45.00 111.00 Propanol Cg-Cg-Cg 45.00 113.50 Propane Oh-Cg-Cg 70.00 107.50 Ethanol H1-Cg-Oh 60.00 110.00 Methanol (best fit for trans and gauche hyrdogens) H2-Cg-Oh 60.00 110.00 Methanol (best fit for trans and gauche hyrdogens) Cg-Oh-Ho 55.00 109.50 Methanol Cy-Oh-Ho 55.00 109.50 - Sialic Acid Only Cg-Os-Cg 50.00 111.60 Methoxymethane (Dimethyl ether) CT-Os-Cg 50.00 111.60 Methoxymethane (Dimethylether) for OLS, OLT Os-Cg-Cg 70.00 108.50 Methoxyethane (Ethylmethyl ether) Oy-Cg-Cg 70.00 108.50 Methoxyethane (Ethylmethyl ether) - for sialic acid only H1-Cg-Os 60.00 110.00 Methoxymethane (Dimethyl ether) - best fit for trans and gauche hyrdogens H1-Cg-Oy 60.00 110.00 Methoxymethane - for sialic acid only! H2-Cg-Os 60.00 110.00 Methoxymethane - best fit for trans and gauche hyrdogens H1-C -O 60.00 110.00 Methoxymethane - best fit for trans and gauche hyrdogens H1-C -Ng 55.00 112.40 AVG K C-C=O, H-C-N FOR N-FORMYL - Approximate Os-Cp-Os 100.00 112.00 Copy of Os-Cg-Os from GLYCAM06 Os-Cg-Os 100.00 112.00 Dimethoxymethane, 1,1 Dimethoxyethane Oh-Cg-Os 100.00 112.00 Copy of Os-Cg-Os (not derived) O2-C -O2 80.00 126.00 Parm10 O2-C -Cg 70.00 115.00 Aprroximate based from 2-Dimethylpropanoate and Oh-Cg-Cg Cg-C -Ng 70.00 115.60 Force constant taken from Parm94, Angle set to HF/6-31G(d) value N-Methylethanamide Cg-C -O 80.00 121.70 Force constant taken from Parm94, Angle set to HF/6-31G(d) value N-Methylethanamide Ng-C -O 80.00 122.90 Parm94 Ng-Cg-Hc 50.00 110.10 Force constant taken from Hc-Cg-C Parm94, Angle set to average HF/6-31G(d) value N-Methylethanamide Os-Cg-Ng 106.90 107.90 AVE X'TAL ASN-GLCNAC, K FROM FAMM (GLYCAM_93) Cg-Cg-Ng 80.00 109.70 Parm91 H1-Cg-Ng 50.00 109.50 Parm94 H-Cg-N H2-Cg-Ng 50.00 109.50 Parm94 H-Cg-N C -Cg-Cg 63.00 111.10 Parm94 C -Cg-Hc 50.00 109.50 Parm94 C -Cg-H1 50.00 109.50 Parm94 C -Cg-H2 50.00 109.50 Parm94 C -Ng-Cg 50.00 120.00 Force constant taken from Parm94 - modified the angle by 2.9 degrees Cg-Ng-Cg 50.00 118.00 Parm94 H -Ng-Cg 30.00 118.00 N-Methylethanamide C -Ng-H 50.00 120.00 Parm99 H -Ng-H 35.00 120.00 Parm94 H2-C -Ng 55.00 112.40 AVG K C-C=O, H-C-N FOR N-FORMYL H2-C -O 55.00 122.20 AVG K C-C=O, H-C-N FOR FORMYL Os-Cg-C 63.00 112.36 Glycam_93 O2-C -Oh 80.0 126.00 Parm96 Os-Cy-Cg 70.00 108.50 Methoxyethane (Ethylmethyl ether) - for sialic acid only! Oh-Cy-Cg 70.00 108.50 - for sialic acid only! Oy-Cy-Cg 70.00 108.50 Methoxyethane - for sialic acid only! Oh-Cy-C 63.00 112.36 - for sialic acid only! Os-Cy-C 63.00 112.36 Glycam_93 - for sialic acid only! Oy-Cy-C 63.00 112.36 Glycam_93 - for sialic acid only! Oy-Cy-Oh 100.00 112.00 - for sialic acid only! Oy-Cy-Os 100.00 112.00 Dimethoxymethane, 1,1 Dimethoxyethane - for sialic acid only! Cg-Cy-C 63.00 111.10 Parm94 - for sialic acid only! Cg-Os-Cy 50.00 111.60 Methoxymethane - for sialic acid only! Cg-Oy-Cy 50.00 111.60 Methoxymethane - for sialic acid only! O2-C -Cy 70.00 115.00 Aprroximate based from 2,2-Dimethylpropanoate and Oh-Cg-Cg - for sialic acid only! Hc-Cg-Cy 45.00 112.60 Ethane - for sialic acid only! Cg-Cg-Cy 45.00 113.50 Propane - for sialic acid only! Oy-Cy-Os-CT 1 0.30 0.0 -1. SCEE=1.0 SCNB=1.0 copy of Oy-Cy-Os-Cg from GLYCAM06 1 1.27 0.0 -2. SCEE=1.0 SCNB=1.0 1 0.37 0.0 3. SCEE=1.0 SCNB=1.0 CT-Os-Cy-Cg 1 0.16 0.0 3. SCEE=1.0 SCNB=1.0 copy of Cg-Os-Cy-Cg from GLYCAM06 CT-Os-Cy-C 1 1.90 0.0 1. SCEE=1.0 SCNB=1.0 copy of Cg-Os-Cy-C from GLYCAM06 Cy-Os-CT-CT 1 0.16 0.0 3. SCEE=1.0 SCNB=1.0 copy of Cy-Os-Cg-Cg from GLYCAM06 Cy-Os-CT-H1 1 0.27 0.0 3. SCEE=1.0 SCNB=1.0 copy of Cy-Os-Cg-H1 from GLYCAM06 O2-S -Ng-H 1 -0.10 0.0 6. SCEE=1.0 SCNB=1.0 N-Sulfates O2-S -Ng-Cg 1 0.11 0.0 -3. SCEE=1.0 SCNB=1.0 N-Sulfates 1 0.0 0.0 -2. SCEE=1.0 SCNB=1.0 1 0.0 0.0 1. SCEE=1.0 SCNB=1.0 S -Ng-Cg-H1 1 2.00 0.0 1. SCEE=1.0 SCNB=1.0 N-Sulfates S -Ng-Cg-Cg 1 0.0 0.0 -3. SCEE=1.0 SCNB=1.0 N-Sulfates 1 0.50 0.0 -2. SCEE=1.0 SCNB=1.0 1 0.50 0.0 1. SCEE=1.0 SCNB=1.0 Cg-Os-Cg-Sm 1 0.67 0.0 -3. SCEE=1.0 SCNB=1.0 Thiol-linkages 1 1.90 0.0 -2. SCEE=1.0 SCNB=1.0 1 1.14 0.0 1. SCEE=1.0 SCNB=1.0 Os-Cg-Sm-Cg 1 1.03 0.0 -3. SCEE=1.0 SCNB=1.0 (methoxymethyl)(methyl)sulfane 1 1.44 0.0 -2. SCEE=1.0 SCNB=1.0 1 0.27 0.0 1. SCEE=1.0 SCNB=1.0 H2-Cg-Sm-Cg 1 0.0 0.0 1. SCEE=1.0 SCNB=1.0 (methoxymethyl)(methyl)sulfane Sm-Cg-Cg-H2 1 0.28 0.0 -3. SCEE=1.0 SCNB=1.0 (2,2-dimethoxyethyl)(methyl)sulfane 1 0.04 0.0 -2. SCEE=1.0 SCNB=1.0 1 -0.21 0.0 1. SCEE=1.0 SCNB=1.0 Sm-Cg-Cg-Os 1 0.03 0.0 -3. SCEE=1.0 SCNB=1.0 (2-methoxyethyl)(methyl)sulfane 1 0.18 0.0 -2. SCEE=1.0 SCNB=1.0 1 -1.03 0.0 1. SCEE=1.0 SCNB=1.0 Cg-Sm-Cg-H1 1 0.33 0.0 3. SCEE=1.0 SCNB=1.0 Dimethylsulfane Cg-Cg-Sm-Cg 1 0.32 0.0 -3. SCEE=1.0 SCNB=1.0 Ethyl(methyl)sulfane 1 0.35 0.0 -2. SCEE=1.0 SCNB=1.0 1 0.35 0.0 1. SCEE=1.0 SCNB=1.0 Sm-Cg-Cg-Hc 1 0.08 0.0 3. SCEE=1.0 SCNB=1.0 Ethyl(methyl)sulfane Sm-Cg-Cg-H1 1 0.15 0.0 -3. SCEE=1.0 SCNB=1.0 2-Methoxyethyl(methyl)sulfane 1 -0.05 0.0 -2 SCEE=1.0 SCNB=1.0 1 0.04 0.0 1 SCEE=1.0 SCNB=1.0 Sm-Cg-Cg-Oh 1 0.02 0.0 -3. SCEE=1.0 SCNB=1.0 Thiol-linkages 1 0.20 0.0 1. SCEE=1.0 SCNB=1.0 Cg-Cg-Cg-Sm 1 0.01 0.0 -3. SCEE=1.0 SCNB=1.0 Propyl(methyl)sulfane 1 0.20 0.0 -2. SCEE=1.0 SCNB=1.0 1 0.51 0.0 1. SCEE=1.0 SCNB=1.0 NH-Cg-Cg-Sm 1 0.45 0.0 -3. SCEE=1.0 SCNB=1.0 Thiol-linkages 1 0.25 0.0 2. SCEE=1.0 SCNB=1.0 H -N3-Cg-Hp 1 0.13 0.0 3 SCEE=1.0 SCNB=1.0 Methanaminium H -N3-Cg-Cg 1 0.13 0.0 3 SCEE=1.0 SCNB=1.0 Ethanaminium Ck-Cg-Cg-Ng 1 0.18 0.0 -3 SCEE=1.0 SCNB=1.0 Lipids, from N-but-3-en-1-ylacetamide 1 0.03 0.0 -2 SCEE=1.0 SCNB=1.0 1 -0.22 0.0 1 SCEE=1.0 SCNB=1.0 Cj-Cg-Cg-Ng 1 0.18 0.0 -3 SCEE=1.0 SCNB=1.0 Lipids, copy of Ck-Cg-Cg-N 1 0.03 0.0 -2 SCEE=1.0 SCNB=1.0 1 -0.22 0.0 1 SCEE=1.0 SCNB=1.0 C -Cg-Cg-Cj 1 -0.42 0.0 -3 SCEE=1.0 SCNB=1.0 Lipids, from 3-buten-1-ol acetate 1 0.33 0.0 -2 SCEE=1.0 SCNB=1.0 1 0.40 0.0 1 SCEE=1.0 SCNB=1.0 C -Cg-Cg-Ck 1 -0.42 0.0 -3 SCEE=1.0 SCNB=1.0 Lipids, from 3-buten-1-ol acetate 1 0.33 0.0 -2 SCEE=1.0 SCNB=1.0 1 0.40 0.0 1 SCEE=1.0 SCNB=1.0 H1-Cg-Cg-Ck 1 0.10 0.0 3 SCEE=1.0 SCNB=1.0 Lipids, copy of Hc-Cg-Cg-Ck H1-Cg-Cg-Cj 1 0.10 0.0 3 SCEE=1.0 SCNB=1.0 Lipids, copy of Hc-Cg-Cg-Cj Oh-Cg-Cg-Ck 1 -0.11 0.0 -3 SCEE=1.0 SCNB=1.0 Lipids, from 3-butenol 1 -0.16 0.0 -2 SCEE=1.0 SCNB=1.0 1 -1.06 0.0 1 SCEE=1.0 SCNB=1.0 Oh-Cg-Cg-Cj 1 -0.11 0.0 -3 SCEE=1.0 SCNB=1.0 Lipids, from 3-butenol 1 -0.16 0.0 -2 SCEE=1.0 SCNB=1.0 1 -1.06 0.0 1 SCEE=1.0 SCNB=1.0 Os-Cj-Cj-Cg 1 -13.00 0.0 2 SCEE=1.0 SCNB=1.0 copy of Os-Ck-Ck-Cg Os-Ck-Ck-Cg 1 -13.00 0.0 2 SCEE=1.0 SCNB=1.0 Lipids, from 1-propenylmethylether Ck-Cj-Cj-Ha 1 -15.00 0.0 2 SCEE=1.0 SCNB=1.0 copy of Cj-Ck-Ck-Ha Cj-Ck-Ck-Ha 1 -15.00 0.0 2 SCEE=1.0 SCNB=1.0 Cg-Os-Cj-Ha 1 0.08 0.0 -3 SCEE=1.0 SCNB=1.0 copy of Cg-Os-Ck-Ha, coupled to Cg-Os-Cj-Cj 1 0.22 0.0 -2 SCEE=1.0 SCNB=1.0 1 0.40 0.0 1 SCEE=1.0 SCNB=1.0 Cg-Os-Ck-Ha 1 0.08 0.0 -3 SCEE=1.0 SCNB=1.0 Lipids, from methoxyethene, coupled to Cg-Os-Ck-Ck 1 0.22 0.0 -2 SCEE=1.0 SCNB=1.0 1 0.40 0.0 1 SCEE=1.0 SCNB=1.0 Os-Cj-Cj-Ha 1 -20.00 0.0 2 SCEE=1.0 SCNB=1.0 copy of Os-Ck-Ck-Ha Os-Ck-Ck-Ha 1 -20.00 0.0 2 SCEE=1.0 SCNB=1.0 Lipids, from methoxyethene H1-Cg-Os-Cj 1 0.10 0.0 3 SCEE=1.0 SCNB=1.0 copy of H1-Cg-Os-Ck H1-Cg-Os-Ck 1 0.10 0.0 3 SCEE=1.0 SCNB=1.0 Lipids, from methoxyethene Cg-Cg-Os-Cj 1 -0.01 0.0 -3 SCEE=1.0 SCNB=1.0 copy of Cg-Cg-Os-Ck 1 -0.42 0.0 -2 SCEE=1.0 SCNB=1.0 1 0.22 0.0 1 SCEE=1.0 SCNB=1.0 Cg-Cg-Os-Ck 1 -0.01 0.0 -3 SCEE=1.0 SCNB=1.0 Lipids, from ethoxyethene 1 -0.42 0.0 -2 SCEE=1.0 SCNB=1.0 1 0.22 0.0 1 SCEE=1.0 SCNB=1.0 Cg-Os-Cj-Cj 1 -0.87 0.0 -3 SCEE=1.0 SCNB=1.0 copy of Cg-Os-Ck-Ck 1 -3.99 0.0 -2 SCEE=1.0 SCNB=1.0 1 -0.25 0.0 1 SCEE=1.0 SCNB=1.0 Cg-Os-Ck-Ck 1 -0.87 0.0 -3 SCEE=1.0 SCNB=1.0 1 -3.99 0.0 -2 SCEE=1.0 SCNB=1.0 1 -0.25 0.0 1 SCEE=1.0 SCNB=1.0 Cj-Ck-Ck-Cj 1 -2.00 0.0 2 SCEE=1.0 SCNB=1.0 Ck-Cj-Cj-Ck 1 -2.00 0.0 2 SCEE=1.0 SCNB=1.0 Ck-Cg-Ck-Ck 1 -0.04 0.0 -3 SCEE=1.0 SCNB=1.0 Lipids, from 1,4-Pentadiene 1 -0.68 0.0 -2 SCEE=1.0 SCNB=1.0 1 -0.21 0.0 1 SCEE=1.0 SCNB=1.0 Cj-Cg-Ck-Ck 1 -0.04 0.0 -3 SCEE=1.0 SCNB=1.0 Copy of Ck-Cg-Ck-Ck 1 -0.68 0.0 -2 SCEE=1.0 SCNB=1.0 1 -0.21 0.0 1 SCEE=1.0 SCNB=1.0 Ck-Cg-Cj-Cj 1 -0.04 0.0 -3 SCEE=1.0 SCNB=1.0 Copy of Ck-Cg-Ck-Ck 1 -0.68 0.0 -2 SCEE=1.0 SCNB=1.0 1 -0.21 0.0 1 SCEE=1.0 SCNB=1.0 Cj-Cg-Cj-Cj 1 -0.04 0.0 -3 SCEE=1.0 SCNB=1.0 Copy of Ck-Cg-Ck-Ck 1 -0.68 0.0 -2 SCEE=1.0 SCNB=1.0 1 -0.21 0.0 1 SCEE=1.0 SCNB=1.0 Ck-Cg-Ck-Ha 1 0.31 0.0 -3 SCEE=1.0 SCNB=1.0 Lipids, from 1,4-Pentadiene, coupled to Ck-Cg-Ck-Ck 1 0.03 0.0 -2 SCEE=1.0 SCNB=1.0 1 0.05 0.0 1 SCEE=1.0 SCNB=1.0 Cj-Cg-Ck-Ha 1 0.31 0.0 -3 SCEE=1.0 SCNB=1.0 Copy of Ck-Cg-Ck-Ha, coupled to Cj-Cg-Ck-Ck 1 0.03 0.0 -2 SCEE=1.0 SCNB=1.0 1 0.05 0.0 1 SCEE=1.0 SCNB=1.0 Ck-Cg-Cj-Ha 1 0.31 0.0 -3 SCEE=1.0 SCNB=1.0 Copy of Ck-Cg-Ck-Ha, coupled to Ck-Cg-Cj-Cj 1 0.03 0.0 -2 SCEE=1.0 SCNB=1.0 1 0.05 0.0 1 SCEE=1.0 SCNB=1.0 Cj-Cg-Cj-Ha 1 0.31 0.0 -3 SCEE=1.0 SCNB=1.0 Copy of Ck-Cg-Ck-Ha, coupled to Cj-Cg-Cj-Cj 1 0.03 0.0 -2 SCEE=1.0 SCNB=1.0 1 0.05 0.0 1 SCEE=1.0 SCNB=1.0 Cj-Ck-Ck-Cg 1 -3.50 0.0 2 SCEE=1.0 SCNB=1.0 copy of Ck-Cj-Cj-Cg Ck-Cj-Cj-Cg 1 -3.50 0.0 2 SCEE=1.0 SCNB=1.0 Lipids, from Cg-Cg-Cj-Cg 1 -0.01 0.0 -3 SCEE=1.0 SCNB=1.0 copy of Cg-Cg-Ck-Cg 1 -0.34 0.0 -2 SCEE=1.0 SCNB=1.0 1 0.29 0.0 1 SCEE=1.0 SCNB=1.0 Cg-Cg-Ck-Cg 1 -0.01 0.0 -3 SCEE=1.0 SCNB=1.0 Lipids 1 -0.34 0.0 -2 SCEE=1.0 SCNB=1.0 1 0.29 0.0 1 SCEE=1.0 SCNB=1.0 Hc-Cg-Cj-Cg 1 0.0 0.0 1 SCEE=1.0 SCNB=1.0 copy of Hc-Cg-Ck-Cg,no term necessary Hc-Cg-Ck-Cg 1 0.0 0.0 1 SCEE=1.0 SCNB=1.0 Lipids, no term necessary Ha-Ck-Cj-Ha 1 0.69 0.0 -3 SCEE=1.0 SCNB=1.0 Lipids - 1,3-butadiene 1 -1.75 0.0 -2 SCEE=1.0 SCNB=1.0 1 0.92 0.0 1 SCEE=1.0 SCNB=1.0 Ha-Cj-Ck-Ck 1 0.17 0.0 -3 SCEE=1.0 SCNB=1.0 copy of Ha-Ck-Cj-Cj 1 0.40 0.0 -2 SCEE=1.0 SCNB=1.0 1 0.69 0.0 1 SCEE=1.0 SCNB=1.0 Ha-Ck-Cj-Cj 1 0.17 0.0 -3 SCEE=1.0 SCNB=1.0 Lipids - 1,3-butadiene 1 0.40 0.0 -2 SCEE=1.0 SCNB=1.0 1 0.69 0.0 1 SCEE=1.0 SCNB=1.0 Cj-Cj-Ck-Ck 1 0.69 0.0 -3 SCEE=1.0 SCNB=1.0 Lipids - adjacent double-bonded carbons 1 -1.75 0.0 -2 SCEE=1.0 SCNB=1.0 1 0.92 0.0 1 SCEE=1.0 SCNB=1.0 Oh-Cg-Cj-Cj 1 -0.50 0.0 -3 SCEE=1.0 SCNB=1.0 copy of Oh-Cg-Ck-Ck 1 -1.00 0.0 -2 SCEE=1.0 SCNB=1.0 1 -0.50 0.0 1 SCEE=1.0 SCNB=1.0 Oh-Cg-Ck-Ck 1 -0.50 0.0 -3 SCEE=1.0 SCNB=1.0 Lipids 1 -1.00 0.0 -2 SCEE=1.0 SCNB=1.0 1 -0.50 0.0 1 SCEE=1.0 SCNB=1.0 Oh-Cg-Cj-Ha 1 0.0 0.0 1 SCEE=1.0 SCNB=1.0 Coupled to Oh-Cg-Ck-Ck, copy of Oh-Cg-Ck-Ha Oh-Cg-Ck-Ha 1 0.0 0.0 1 SCEE=1.0 SCNB=1.0 Coupled to Oh-Cg-Ck-Ck Ho-Oh-Cg-Cj 1 0.20 0.0 -3 SCEE=1.0 SCNB=1.0 copy of Ho-Oh-Cg-Ck 1 0.58 0.0 -2 SCEE=1.0 SCNB=1.0 1 0.38 0.0 1 SCEE=1.0 SCNB=1.0 Ho-Oh-Cg-Ck 1 0.20 0.0 -3 SCEE=1.0 SCNB=1.0 Lipids 1 0.58 0.0 -2 SCEE=1.0 SCNB=1.0 1 0.38 0.0 1 SCEE=1.0 SCNB=1.0 Cg-Cg-Cg-Cj 1 0.0 0.0 3 SCEE=1.0 SCNB=1.0 copy of Cg-Cg-Cg-Cj Cg-Cg-Cg-Ck 1 0.0 0.0 3 SCEE=1.0 SCNB=1.0 Lipids Cg-Cg-Cj-Cj 1 -0.5 0.0 -3 SCEE=1.0 SCNB=1.0 copy of Cg-Cg-Ck-Ck 1 -0.4 0.0 2 SCEE=1.0 SCNB=1.0 Cg-Cg-Ck-Ck 1 -0.5 0.0 -3 SCEE=1.0 SCNB=1.0 Lipids 1 -0.4 0.0 2 SCEE=1.0 SCNB=1.0 Cg-Cg-Cj-Ha 1 0.0 0.0 1 SCEE=1.0 SCNB=1.0 Lipids coupled to Cg-Cg-Ck-Ck, copy of Cg-Cg-Ck-Ha Cg-Cg-Ck-Ha 1 0.0 0.0 1 SCEE=1.0 SCNB=1.0 Lipids coupled to Cg-Cg-Ck-Ck Cg-Cj-Cj-Cg 1 -15.0 0.0 -2 SCEE=1.0 SCNB=1.0 copy of Cg-Ck-Ck-Cg 1 0.5 0.0 1 SCEE=1.0 SCNB=1.0 Cg-Ck-Ck-Cg 1 -15.0 0.0 -2 SCEE=1.0 SCNB=1.0 Lipids 1 0.5 0.0 1 SCEE=1.0 SCNB=1.0 Hc-Cg-Cg-Cj 1 0.1 0.0 3 SCEE=1.0 SCNB=1.0 copy of Hc-Cg-Cg-Ck Hc-Cg-Cg-Ck 1 0.1 0.0 3 SCEE=1.0 SCNB=1.0 Lipids H1-Cg-Cj-Cj 1 -0.33 0.0 3 SCEE=1.0 SCNB=1.0 Copy of Hc-Cg-Ck-Ck H1-Cg-Ck-Ck 1 -0.33 0.0 3 SCEE=1.0 SCNB=1.0 Copy of Hc-Cg-Ck-Ck Hc-Cg-Cj-Cj 1 -0.34 0.0 -3 SCEE=1.0 SCNB=1.0 Copy of Hc-Cg-Ck-Ck 1 -0.1 0.0 -2 SCEE=1.0 SCNB=1.0 1 0.1 0.0 1 SCEE=1.0 SCNB=1.0 Hc-Cg-Ck-Ck 1 -0.34 0.0 -3 SCEE=1.0 SCNB=1.0 Lipids 1 -0.1 0.0 -2 SCEE=1.0 SCNB=1.0 1 0.1 0.0 1 SCEE=1.0 SCNB=1.0 Hc-Cg-Cj-Ha 1 0.0 0.0 3 SCEE=1.0 SCNB=1.0 Lipids coupled to Hc-Cg-Cj-Cj Hc-Cg-Ck-Ha 1 0.0 0.0 3 SCEE=1.0 SCNB=1.0 Lipids coupled to Hc-Cg-Ck-Ck H1-Cg-Cj-Ha 1 0.0 0.0 3 SCEE=1.0 SCNB=1.0 Copy of Hc-Cg-Ck-Ha H1-Cg-Ck-Ha 1 0.0 0.0 3 SCEE=1.0 SCNB=1.0 Copy of Hc-Cg-Ck-Ha Ha-Cj-Cj-Cg 1 -21.0 0.0 2 SCEE=1.0 SCNB=1.0 copy of Ha-Ck-Ck-Cg Ha-Ck-Ck-Cg 1 -21.0 0.0 2 SCEE=1.0 SCNB=1.0 Lipids Ha-Cj-Cj-Ha 1 -8.5 0.0 2 SCEE=1.0 SCNB=1.0 copy of Ha-Ck-Ck-Ha Ha-Ck-Ck-Ha 1 -8.5 0.0 2 SCEE=1.0 SCNB=1.0 Lipids Hp-Cg-Cp-Os 1 0.05 0.0 3. SCEE=1.0 SCNB=1.0 Copy of Hc-Cg-Cg-Os Hp-Cg-Cg-Os 1 0.05 0.0 3. SCEE=1.0 SCNB=1.0 Copy of Hc-Cg-Cg-Os Hp-Cg-Cp-H1 1 0.13 0.0 3. SCEE=1.0 SCNB=1.0 Copy of Hc-Cg-Cg-Hc Hp-Cg-Cg-H1 1 0.13 0.0 3. SCEE=1.0 SCNB=1.0 Copy of Hc-Cg-Cg-Hc Hp-Cg-Cg-Hc 1 0.13 0.0 3. SCEE=1.0 SCNB=1.0 Copy of Hc-Cg-Cg-Hc Hp-Cg-Cg-Cg 1 0.10 0.0 3. SCEE=1.0 SCNB=1.0 Copy of Hc-Cg-Cg-Cg Cg-N3-Cg-Cp 1 0.1 0.0 -3 SCEE=1.0 SCNB=1.0 Copy of Cg-N3-Cg-Cg 1 -0.2 0.0 -2 SCEE=1.0 SCNB=1.0 1 0.1 0.0 1 SCEE=1.0 SCNB=1.0 Cg-N3-Cg-Cg 1 0.1 0.0 -3 SCEE=1.0 SCNB=1.0 N-methylethanaminium 1 -0.2 0.0 -2 SCEE=1.0 SCNB=1.0 1 0.1 0.0 1 SCEE=1.0 SCNB=1.0 Cg-NT-Cg-Cg 1 0.1 0.0 -3 SCEE=1.0 SCNB=1.0 N-Ethyl N-Methyl amine 1 -0.2 0.0 -2 SCEE=1.0 SCNB=1.0 1 0.1 0.0 1 SCEE=1.0 SCNB=1.0 N3-Cg-Cg-Cg 1 0.3 0.0 -3 SCEE=1.0 SCNB=1.0 Propanaminium 1 -0.1 0.0 -2 SCEE=1.0 SCNB=1.0 1 0.1 0.0 1 SCEE=1.0 SCNB=1.0 NT-Cg-Cg-Cg 1 0.3 0.0 -3 SCEE=1.0 SCNB=1.0 N-Propyl amine 1 -0.1 0.0 -2 SCEE=1.0 SCNB=1.0 1 0.1 0.0 1 SCEE=1.0 SCNB=1.0 NT-Cg-Cg-Hc 1 0.1 0.0 3 SCEE=1.0 SCNB=1.0 N-ethyl amine N3-Cg-Cg-Hc 1 0.1 0.0 3 SCEE=1.0 SCNB=1.0 Ethanaminium NT-Cg-Cg-H1 1 0.1 0.0 3 SCEE=1.0 SCNB=1.0 N-ethyl amine N3-Cg-Cp-H1 1 0.1 0.0 3 SCEE=1.0 SCNB=1.0 Copy of NT-Cg-Cg-H1 N3-Cg-Cg-H1 1 0.1 0.0 3 SCEE=1.0 SCNB=1.0 Copy of NT-Cg-Cg-H1 NT-Cg-Cg-Os 1 1.5 0.0 -3 SCEE=1.0 SCNB=1.0 2-Methoxy ethyl amine 1 0.5 0.0 -2 SCEE=1.0 SCNB=1.0 1 -0.5 0.0 1 SCEE=1.0 SCNB=1.0 N3-Cg-Cp-Os 1 1.5 0.0 -3 SCEE=1.0 SCNB=1.0 2-Methoxyethanaminium 1 0.5 0.0 -2 SCEE=1.0 SCNB=1.0 1 -0.5 0.0 1 SCEE=1.0 SCNB=1.0 N3-Cg-Cg-Os 1 1.5 0.0 -3 SCEE=1.0 SCNB=1.0 2-Methoxyethanaminium 1 0.5 0.0 -2 SCEE=1.0 SCNB=1.0 1 -0.5 0.0 1 SCEE=1.0 SCNB=1.0 NT-Cg-Cg-Oh 1 0.6 0.0 -3 SCEE=1.0 SCNB=1.0 2-Hydroxy ethyl amine 1 0.5 0.0 -2 SCEE=1.0 SCNB=1.0 1 -1.0 0.0 1 SCEE=1.0 SCNB=1.0 N3-Cg-Cg-Oh 1 0.6 0.0 -3 SCEE=1.0 SCNB=1.0 2-Hydroxyethanaminium 1 0.5 0.0 -2 SCEE=1.0 SCNB=1.0 1 -1.0 0.0 1 SCEE=1.0 SCNB=1.0 Hp-Cg-N3-Cg 1 0.25 0.0 3 SCEE=1.0 SCNB=1.0 Dimethylammonium H1-Cg-NT-Cg 1 0.25 0.0 3 SCEE=1.0 SCNB=1.0 N,N-Dimethyl amine Hc-Cg-NT-Cg 1 0.25 0.0 3 SCEE=1.0 SCNB=1.0 N,N-Dimethyl amine Os-C -Cg-Cg 1 0.20 0.0 3 SCEE=1.0 SCNB=1.0 Methyl propanoate Cg-Cg-NT-H 1 0.2 0.0 3 SCEE=1.0 SCNB=1.0 N-Ethyl amine H1-Cg-NT-H 1 0.17 0.0 3 SCEE=1.0 SCNB=1.0 N-Methyl amine Cp-Cg-Os-C 1 -0.04 0.0 -3 SCEE=1.0 SCNB=1.0 Copy of Cg-Cg-Os-C 1 0.47 0.0 1 SCEE=1.0 SCNB=1.0 H1-Cg-Cp-H1 1 0.17 0.0 3. SCEE=1.0 SCNB=1.0 Copy of H1-Cg-Cg-H1 H1-Cg-Cp-Cg 1 0.15 0.0 3. SCEE=1.0 SCNB=1.0 Copy of H1-Cg-Cg-Cg H1-Cg-Cg-Cp 1 0.15 0.0 3. SCEE=1.0 SCNB=1.0 Copy of H1-Cg-Cg-Cg H1-Cp-Cg-Cg 1 0.15 0.0 3. SCEE=1.0 SCNB=1.0 Copy of H1-Cg-Cg-Cg Os-Cg-Cp-Cg 1 -0.27 0.0 1. SCEE=1.0 SCNB=1.0 Copy of Os-Cg-Cg-Cg Os-Cp-Cg-Cg 1 -0.27 0.0 1. SCEE=1.0 SCNB=1.0 Copy of Os-Cg-Cg-Cg Os-Cg-Cg-Cp 1 -0.27 0.0 1. SCEE=1.0 SCNB=1.0 Copy of Os-Cg-Cg-Cg Cg-Os-Cp-Cg 1 0.16 0.0 3. SCEE=1.0 SCNB=1.0 Copy of Cg-Os-Cg-Cg Cg-Os-Cg-Cp 1 0.16 0.0 3. SCEE=1.0 SCNB=1.0 Copy of Cg-Os-Cg-Cg Cp-Os-Cg-Cg 1 0.16 0.0 3. SCEE=1.0 SCNB=1.0 Copy of Cg-Os-Cg-Cg Oh-Cg-Cg-Hp 1 0.05 0.0 3. SCEE=1.0 SCNB=1.0 Tertbutanol Os-Cg-Cp-Os 1 0.40 0.0 2. SCEE=1.0 SCNB=1.0 Copy of Os-Cg-Cg-Os H1-Cp-Cg-Os 1 0.05 0.0 3. SCEE=1.0 SCNB=1.0 Copy of H1-Cg-Cg-Os H1-Cg-Cp-Os 1 0.05 0.0 3. SCEE=1.0 SCNB=1.0 Copy of H1-Cg-Cg-Os Ng-C -Cg-Cg 1 0.20 0.0 -3 SCEE=1.0 SCNB=1.0 Propanamide 1 -0.70 0.0 -2 SCEE=1.0 SCNB=1.0 1 0.05 0.0 1 SCEE=1.0 SCNB=1.0 O -C -Cg-Cg 1 0.50 0.0 -3 SCEE=1.0 SCNB=1.0 Propanamide (coupled to Ng-C -Cg-Cg) 1 -0.10 0.0 -2 SCEE=1.0 SCNB=1.0 1 -0.05 0.0 1 SCEE=1.0 SCNB=1.0 CT-Os-Cg-Cg 1 0.16 0.0 3. SCEE=1.0 SCNB=1.0 Ethyl methyl ether, Isopropyl methyl ether for OLS,OLT C -Cg-Oh-Ho 1 0.9 0.0 2 SCEE=1.0 SCNB=1.0 2-Hydroxy ethanamide O -C -Cg-H1 1 0.0 0.0 3 SCEE=1.0 SCNB=1.0 2-Hydroxy ethanamide Ng-C -Cg-H1 1 0.0 0.0 3 SCEE=1.0 SCNB=1.0 2-Hydroxy ethanamide (coupled to O -C -Cg-H1) Ng-C -Cg-Oh 1 0.20 0.0 -3 SCEE=1.0 SCNB=1.0 2-Hydroxy ethanamide 1 -2.21 0.0 -2 SCEE=1.0 SCNB=1.0 1 2.24 0.0 1 SCEE=1.0 SCNB=1.0 O -C -Cg-Oh 1 0.0 0.0 3 SCEE=1.0 SCNB=1.0 2-Hydroxy ethanamide (coupled to Ng-C -Cg-Oh) H1-Cp-Os-P 1 0.07 0.0 3. SCEE=1.0 SCNB=1.0 Dimethyl phosphate Os-P -Os-Cp 1 0.50 0.0 -3. SCEE=1.0 SCNB=1.0 Dimethyl phosphate 1 0.70 0.0 2. SCEE=1.0 SCNB=1.0 O2-P -Os-Cp 1 0.10 0.0 -3. SCEE=1.0 SCNB=1.0 Dimethyl phosphate 1 -0.50 0.0 -2. SCEE=1.0 SCNB=1.0 1 0.10 0.0 1 SCEE=1.0 SCNB=1.0 P -Os-Cp-Cg 1 0.10 0.0 -3 SCEE=1.0 SCNB=1.0 Methyl ethyl phosphate 1 0.05 0.0 -2 SCEE=1.0 SCNB=1.0 1 -1.20 0.0 1 SCEE=1.0 SCNB=1.0 H2-Cp-Os-P 1 0.07 0.0 3. SCEE=1.0 SCNB=1.0 Dimethyl phosphate Os-Cp-Os-P 1 0.40 0.0 -3 SCEE=1.0 SCNB=1.0 Methoxy methyl methyl phosphate 1 0.40 0.0 -2 SCEE=1.0 SCNB=1.0 1 -0.50 0.0 1 SCEE=1.0 SCNB=1.0 Cg-Os-S -O2 1 0.18 0.0 3. SCEE=1.0 SCNB=1.0 Methyl sulphate - CH3OsO3 H1-Cg-Os-S 1 0.17 0.0 3. SCEE=1.0 SCNB=1.0 Methyl sulphate -CH3CH2OsO3 Cg-Cg-Os-S 1 -1.20 0.0 1. SCEE=1.0 SCNB=1.0 Ethyl sulphate - CH3OsO3 Os-Cg-Cg-C 1 -0.1 0.0 -3 SCEE=1.0 SCNB=1.0 3-Methoxy propanoate 1 0.1 0.0 -2 SCEE=1.0 SCNB=1.0 1 -1.0 0.0 1 SCEE=1.0 SCNB=1.0 Oh-Cg-Cg-C 1 0.1 0.0 -3 SCEE=1.0 SCNB=1.0 3-Hydroxy propanoate 1 0.2 0.0 -2 SCEE=1.0 SCNB=1.0 1 -2.5 0.0 1 SCEE=1.0 SCNB=1.0 Cg-Cg-Os-C 1 -0.01 0.0 -3 SCEE=1.0 SCNB=1.0 Ethyl acetate, 2-Methoxy 3-O-Acetyl THP 1 0.04 0.0 -2 SCEE=1.0 SCNB=1.0 1 0.12 0.0 1 SCEE=1.0 SCNB=1.0 Cg-Os-C -O 1 0.0 0.0 -3 SCEE=1.0 SCNB=1.0 Cyclohexyl acetate (axial and equatorial) 1 -2.90 0.0 -2 SCEE=1.0 SCNB=1.0 1 0.60 0.0 1 SCEE=1.0 SCNB=1.0 Cg-C -Os-Cg 1 0.0 0.0 -3 SCEE=1.0 SCNB=1.0 Cyclohexyl acetate (axial and equatorial) 1 -2.90 0.0 -2 SCEE=1.0 SCNB=1.0 1 -0.60 0.0 1 SCEE=1.0 SCNB=1.0 H1-Cg-Os-C 1 0.0 0.0 3 SCEE=1.0 SCNB=1.0 Methyl acetate Os-C -Cg-Hc 1 0.0 0.0 3 SCEE=1.0 SCNB=1.0 Methyl acetate Hc-Cg-Cg-Hc 1 0.13 0.0 3. SCEE=1.0 SCNB=1.0 Ethane H1-Cg-Cg-Hc 1 0.17 0.0 3. SCEE=1.0 SCNB=1.0 Ethanol, after H1-Cg-Cg-Cg H2-Cg-Cg-Hc 1 0.17 0.0 3. SCEE=1.0 SCNB=1.0 Ethanol, after H1-Cg-Cg-Cg H1-Cg-Cg-H1 1 0.17 0.0 3. SCEE=1.0 SCNB=1.0 Ethanol H1-Cg-Cp-H2 1 0.17 0.0 3. SCEE=1.0 SCNB=1.0 Copy of H1-Cg-Cg-H2 H1-Cg-Cg-H2 1 0.17 0.0 3. SCEE=1.0 SCNB=1.0 Ethanol Hc-Cg-Cg-Cg 1 0.10 0.0 3. SCEE=1.0 SCNB=1.0 Propane H1-Cg-Cg-Cg 1 0.15 0.0 3. SCEE=1.0 SCNB=1.0 2,2-Dimethylbutanol H2-Cp-Cg-Cg 1 0.15 0.0 3. SCEE=1.0 SCNB=1.0 Copy of H2-Cg-Cg-Cg H2-Cg-Cg-Cg 1 0.15 0.0 3. SCEE=1.0 SCNB=1.0 2,2-Dimethylbutanol Ho-Oh-Cg-H1 1 0.18 0.0 3. SCEE=1.0 SCNB=1.0 Methanol Ho-Oh-Cg-H2 1 0.18 0.0 3. SCEE=1.0 SCNB=1.0 Copy of Ho-Oh-Cg-H1 (not derived) Ho-Oh-Cy-Oy 1 0.18 0.0 3. SCEE=1.0 SCNB=1.0 - sialic acid only Ho-Oh-Cy-C 1 0.18 0.0 3. SCEE=1.0 SCNB=1.0 - sialic acid only Ho-Oh-Cy-Cg 1 0.18 0.0 3. SCEE=1.0 SCNB=1.0 - sialic acid only Ho-Oh-Cg-Cg 1 0.18 0.0 3. SCEE=1.0 SCNB=1.0 Ethanol, propan-2-ol (Isopropanol) Cg-Cg-Cp-Cg 1 0.45 0.0 1. SCEE=1.0 SCNB=1.0 Copy of Cg-Cg-Cg-Cg Cg-Cg-Cg-Cp 1 0.45 0.0 1. SCEE=1.0 SCNB=1.0 Copy of Cg-Cg-Cg-Cg Cg-Cg-Cg-Cg 1 0.45 0.0 1. SCEE=1.0 SCNB=1.0 Butane Oh-Cg-Cg-Hc 1 0.05 0.0 3. SCEE=1.0 SCNB=1.0 tert-butanol Oh-Cg-Cg-H1 1 0.05 0.0 3. SCEE=1.0 SCNB=1.0 tert-butanol Oh-Cg-Cg-H2 1 0.05 0.0 3. SCEE=1.0 SCNB=1.0 tert-butanol Oh-Cg-Cg-Cp 1 0.10 0.0 3. SCEE=1.0 SCNB=1.0 2,3-Dimethylbutanol Oh-Cg-Cg-Cg 1 0.10 0.0 3. SCEE=1.0 SCNB=1.0 2,3-Dimethylbutanol Os-Cg-Cg-Cg 1 -0.27 0.0 1. SCEE=1.0 SCNB=1.0 1-methoxypropane (Methylpropyl ether), 1-methoxy-2-methylpropane (Methyl 2-methylpropyl ether) Os-Cg-Cg-Cy 1 -0.27 0.0 1. SCEE=1.0 SCNB=1.0 1-methoxypropane - sialic acid only 4-O link ABY 05/29/05 Oy-Cg-Cg-Cg 1 -0.27 0.0 1. SCEE=1.0 SCNB=1.0 1-methoxypropane - sialic acid only H1-Cg-Os-Cp 1 0.27 0.0 3. SCEE=1.0 SCNB=1.0 Copy of H1-Cg-Os-Cg H1-Cg-Os-Cg 1 0.27 0.0 3. SCEE=1.0 SCNB=1.0 Methoxymethane, 2-methoxy-2-methylpropane (Isobutyl methyl ether), etc Cg-Os-Cg-Cg 1 0.16 0.0 3. SCEE=1.0 SCNB=1.0 Methoxyethane, 2-methoxypropane (Isopropyl methyl ether) Oh-Cg-Cg-Oh 1 -0.10 0.0 -1. SCEE=1.0 SCNB=1.0 2,3-propanediol, 2-methyl-2,3-butanediol, etc 1 0.95 0.0 -2. SCEE=1.0 SCNB=1.0 1 0.55 0.0 3. SCEE=1.0 SCNB=1.0 Oh-Cg-Cg-Os 1 -1.10 0.0 -1. SCEE=1.0 SCNB=1.0 Ether-Alcohols 1 0.25 0.0 2. SCEE=1.0 SCNB=1.0 Oh-Cg-Cg-Oy 1 -1.10 0.0 -1. SCEE=1.0 SCNB=1.0 Ether-Alcohols - sialic acid only 1 0.25 0.0 2. SCEE=1.0 SCNB=1.0 H1-Cg-Cg-Oy 1 0.05 0.0 3. SCEE=1.0 SCNB=1.0 COPY OF H1-Cg-Cg-Os NOT DERIVED Os-Cg-Cg-Os 1 0.40 0.0 2. SCEE=1.0 SCNB=1.0 DiEthers Os-Cg-Cg-Oy 1 0.82 0.0 2. SCEE=1.0 SCNB=1.0 DiEthers - sialic acid only Os-Cg-Oh-Ho 1 0.18 0.0 3. SCEE=1.0 SCNB=1.0 Copy of Ho-Oh-Cg-Cg (not derived) Os-Cp-Os-Cg 1 0.96 0.0 -3. SCEE=1.0 SCNB=1.0 Copy of Os-Cg-Os-Cg (not derived) 1 1.38 0.0 -2. SCEE=1.0 SCNB=1.0 1 1.08 0.0 1. SCEE=1.0 SCNB=1.0 Os-Cg-Os-Cg 1 0.96 0.0 -3. SCEE=1.0 SCNB=1.0 2,2-Dimethoxypropane 1 1.38 0.0 -2. SCEE=1.0 SCNB=1.0 1 1.08 0.0 1. SCEE=1.0 SCNB=1.0 Oh-Cg-Os-Cg 1 0.96 0.0 -3. SCEE=1.0 SCNB=1.0 Copy of Os-Cg-Os-Cg (not derived) 1 1.38 0.0 -2. SCEE=1.0 SCNB=1.0 1 1.08 0.0 1. SCEE=1.0 SCNB=1.0 H2-Cp-Os-Cg 1 0.60 0.0 -2. SCEE=1.0 SCNB=1.0 Copy of H2-Cg-Os-Cg 1 0.10 0.0 3. SCEE=1.0 SCNB=1.0 H2-Cg-Os-Cg 1 0.60 0.0 -2. SCEE=1.0 SCNB=1.0 Dimethoxymethane, after Os-Cg-Os-Cg 1 0.10 0.0 3. SCEE=1.0 SCNB=1.0 H2-Cg-Os-CT 1 0.60 0.0 -2. SCEE=1.0 SCNB=1.0 Dimethoxymethane, after Os-Cg-Os-Cg for OLS, OLT 1 0.10 0.0 3. SCEE=1.0 SCNB=1.0 Hc-Cg-Cg-Os 1 0.05 0.0 3. SCEE=1.0 SCNB=1.0 Methoxyethane H1-Cg-Cg-Os 1 0.05 0.0 3. SCEE=1.0 SCNB=1.0 Methoxyethane H2-Cg-Cg-Os 1 0.05 0.0 3. SCEE=1.0 SCNB=1.0 Methoxyethane H -Ng-C -H1 1 -2.50 0.0 2. SCEE=1.2 SCNB=2.0 Parm94 - Corrected to remove phase shift H -Ng-C -Cg 1 0.00 0.0 1. SCEE=1.0 SCNB=1.0 Ethanamide and N-Methylethanamide Hc-Cg-C -O 1 0.00 0.0 3. SCEE=1.0 SCNB=1.0 Ethanamide Hc-Cg-C -Ng 1 0.00 0.0 3. SCEE=1.0 SCNB=1.0 Ethanamide Cg-Os-Cg-N 1 -0.90 0.0 1. SCEE=1.0 SCNB=1.0 Copy of Cg-Os-Cg-Ng from GLYCAM06 Cg-Os-Cg-Ng 1 -0.90 0.0 1. SCEE=1.0 SCNB=1.0 N-(2-Methoxyisopropyl)-ethanamide, N-(2-Methoxyethyl)-ethanamide Os-Cp-Cg-Ng 1 -1.30 0.0 1. SCEE=1.0 SCNB=1.0 N-(2-methoxyethyl)-ethanamide, N-(2-methyoxy-2-methyl-propyl)-ethanmide Os-Cg-Cg-Ng 1 -1.30 0.0 1. SCEE=1.0 SCNB=1.0 N-(2-methoxyethyl)-ethanamide, N-(2-methyoxy-2-methyl-propyl)-ethanmide Oy-Cg-Cg-Ng 1 -1.30 0.0 1. SCEE=1.0 SCNB=1.0 N-(2-methoxyethyl)-ethanamide - sialic acid only Oh-Cg-Cg-N 1 -1.50 0.0 1. SCEE=1.0 SCNB=1.0 Copy of Oh-Cg-Cg-Ng from GLYCAM06 Oh-Cg-Cg-Ng 1 -1.50 0.0 1. SCEE=1.0 SCNB=1.0 N-(2-hydroxyethyl)-ethanamide, N-(2-Hydroxy-2-methyl-propyl)-ethanmide Cp-Cg-Cg-Ng 1 0.40 0.0 1. SCEE=1.0 SCNB=1.0 Copy of Cg-Cg-Cg-N Cg-Cg-Cg-N 1 0.40 0.0 1. SCEE=1.0 SCNB=1.0 Copy of Cg-Cg-Cg-Ng from GLYCAM06 Cg-Cg-Cg-Ng 1 0.40 0.0 1. SCEE=1.0 SCNB=1.0 N-(1,1,2,2-tetramethyl-propyl)-ethanamide, N-propyl-ethanamide Hc-Cg-Cg-Ng 1 0.10 0.0 3. SCEE=1.0 SCNB=1.0 N-tert-butylethanamide (N-isobutylethanamide) H1-Cg-Cg-N 1 0.10 0.0 3. SCEE=1.0 SCNB=1.0 Copy of H1-Cg-Cg-Ng from GLYCAM06 H1-Cg-Cg-Ng 1 0.10 0.0 3. SCEE=1.0 SCNB=1.0 N-tert-butylethanamide H2-Cp-Cg-Ng 1 0.10 0.0 3. SCEE=1.0 SCNB=1.0 Copy of H2-Cg-Cg-N H2-Cg-Cg-Ng 1 0.10 0.0 3. SCEE=1.0 SCNB=1.0 N-tert-butylethanamide Ng-Cg-Cg-Ng 1 0.00 0.0 1. SCEE=1.0 SCNB=1.0 N-(N-ethylethanamide)-ethanamide Hc-Cg-Cg-C 1 0.10 0.0 3. SCEE=1.0 SCNB=1.0 Propane H1-Cg-Cg-C 1 0.10 0.0 3. SCEE=1.0 SCNB=1.0 Propane Cg-Cg-Cg-C 1 0.45 0.0 1. SCEE=1.0 SCNB=1.0 Butane Cp-Cg-Ng-C 1 0.00 0.0 3. SCEE=1.0 SCNB=1.0 Copy of Cg-Cg-Ng-C Cg-Cg-N -C 1 0.00 0.0 3. SCEE=1.0 SCNB=1.0 Copy of Cg-Cg-Ng-C from GLYCAM06 Cg-Cg-Ng-C 1 0.00 0.0 3. SCEE=1.0 SCNB=1.0 N-tert-butylethanamide, N-Isopropylethanamide Os-Cg-N -C 1 2.03 0.0 -2. SCEE=1.0 SCNB=1.0 Copy of Os-Cg-Ng-C from GLYCAM06 1 1.00 0.0 1. SCEE=1.0 SCNB=1.0 Os-Cg-Ng-C 1 2.03 0.0 -2. SCEE=1.0 SCNB=1.0 Coupled to Os-Cg-N-H 1 1.00 0.0 1. SCEE=1.0 SCNB=1.0 Os-Cg-N -H 1 -0.43 0.0 -2. SCEE=1.0 SCNB=1.0 Copy of Os-Cg-Ng-H from GLYCAM06 1 1.52 0.0 1. SCEE=1.0 SCNB=1.0 Os-Cg-Ng-H 1 -0.43 0.0 -2. SCEE=1.0 SCNB=1.0 Coupled to Os-Cg-N-C 1 1.52 0.0 1. SCEE=1.0 SCNB=1.0 Cp-Cg-Ng-H 1 0.10 0.0 3. SCEE=1.0 SCNB=1.0 Copy of Cg-Cg-Ng-H Cg-Cg-N -H 1 0.10 0.0 3. SCEE=1.0 SCNB=1.0 Copy of Cg-Cg-Ng-H from GLYCAM06 Cg-Cg-Ng-H 1 0.10 0.0 3. SCEE=1.0 SCNB=1.0 N-tert-butylethanamide, N-Isopropylethanamide H1-Cg-Ng-Cg 1 0.00 0.0 3. SCEE=1.0 SCNB=1.0 N,N-Dimethylethanamide coupled to H1-Cg-N-C H2-Cg-Ng-Cg 1 0.00 0.0 3. SCEE=1.0 SCNB=1.0 N,N-Dimethylethanamide coupled to H1-Cg-N-C H1-Cg-Ng-H 1 1.00 0.0 1. SCEE=1.0 SCNB=1.0 N-Isopropylethanamide Coupled to H1-Cg-N-C H2-Cg-N -H 1 1.00 0.0 1. SCEE=1.0 SCNB=1.0 Copy of H2-Cg-Ng-H from GLYCAM06 H2-Cg-Ng-H 1 1.00 0.0 1. SCEE=1.0 SCNB=1.0 N-Isopropylethanamide Coupled to H1-Cg-N-C H1-Cg-Ng-C 1 -1.00 0.0 1. SCEE=1.0 SCNB=1.0 N,N-Dimethylethanamide, N-Isopropylethanamide H2-Cg-N -C 1 -1.00 0.0 1. SCEE=1.0 SCNB=1.0 Copy of H2-Cg-Ng-C from GLYCAM06 H2-Cg-Ng-C 1 -1.00 0.0 1. SCEE=1.0 SCNB=1.0 N,N-Dimethylethanamide, N-Isopropylethanamide Cg-Ng-C -O 1 -2.80 0.0 2. SCEE=1.0 SCNB=1.0 N-Methylethanamide, N-tert-butylethanamide Cg-Ng-C -Cg 1 -2.70 0.0 2. SCEE=1.0 SCNB=1.0 N-Methylethanamide, N-tertbutylethanamide Hc-Cg-C -O2 2 0.00 0.0 1. SCEE=1.0 SCNB=1.0 Acetate Cg-Cg-C -O2 2 0.02 0.0 -3. SCEE=1.0 SCNB=1.0 Propanoate, 2-Methylpropanoate, 2-Dimethylpropanoate 2 -0.82 0.0 -2. SCEE=1.0 SCNB=1.0 2 0.01 0.0 1. SCEE=1.0 SCNB=1.0 H1-Cg-C -O2 2 0.00 0.0 1. SCEE=1.0 SCNB=1.0 2-Methylpropanoate H2-Cg-C -O2 2 0.00 0.0 1. SCEE=1.0 SCNB=1.0 1,1-Dimethoxyacetate Os-Cg-C -O2 2 0.04 0.0 -3. SCEE=1.0 SCNB=1.0 2-Methoxy-2-methylpropanoate 2 -1.45 0.0 -2. SCEE=1.0 SCNB=1.0 2 0.04 0.0 1. SCEE=1.0 SCNB=1.0 Cg-Os-Cg-C 1 0.32 0.0 -3. SCEE=1.0 SCNB=1.0 1-Methoxy-1-Acetate THP, 1-Methoxy-1-Acetate THP Neutralized w/ Hbond 1 0.45 0.0 -2. SCEE=1.0 SCNB=1.0 1 -0.60 0.0 1. SCEE=1.0 SCNB=1.0 H1-CT-Os-Cg 1 0.27 0.0 3. SCEE=1.0 SCNB=1.0 Protein Linkage: Methoxymethane, Isobutyl methyl ether (2-methoxy-2-methylpropane), etc Cg-Os-CT-CT 1 0.16 0.0 3. SCEE=1.0 SCNB=1.0 Protein Linkage: Methoxyethane, 2-methoxypropane Os-Cg-Os-CT 1 0.30 0.0 -1. SCEE=1.0 SCNB=1.0 Protein Linkage: 2,2-Dimethoxypropane 1 1.27 0.0 -2. SCEE=1.0 SCNB=1.0 1 0.37 0.0 3. SCEE=1.0 SCNB=1.0 Cg-Ng-C -CT 1 0.00 0.0 2. SCEE=1.0 SCNB=1.0 Protein Linkage: N-Methylethanamide, N-Isobutylethanamide Oy-Cy-Os-Cg 1 0.30 0.0 -1. SCEE=1.0 SCNB=1.0 1-Methoxy-1-Acetate THP - for sialic acid only! 1 1.27 0.0 -2. SCEE=1.0 SCNB=1.0 1 0.37 0.0 3. SCEE=1.0 SCNB=1.0 Oh-Cy-Oy-Cg 1 0.30 0.0 -1. SCEE=1.0 SCNB=1.0 - for sialic acid only! 1 1.27 0.0 -2. SCEE=1.0 SCNB=1.0 1 0.37 0.0 3. SCEE=1.0 SCNB=1.0 Os-Cy-Oy-Cg 1 0.30 0.0 -1. SCEE=1.0 SCNB=1.0 2,2-Dimethoxypropane - for sialic acid only! 1 1.27 0.0 -2. SCEE=1.0 SCNB=1.0 1 0.37 0.0 3. SCEE=1.0 SCNB=1.0 Oh-Cy-Cg-Cg 1 -0.27 0.0 1. SCEE=1.0 SCNB=1.0 - for sialic acid only Os-Cy-Cg-Cg 1 -0.27 0.0 1. SCEE=1.0 SCNB=1.0 1-methoxypropane, Methyl 2-methylpropyl ether (1-methoxy-2-methylpropane) - for sialic acid only! Oy-Cy-Cg-Cg 1 -0.27 0.0 1. SCEE=1.0 SCNB=1.0 1-methoxypropane, 1-methoxy-2-methylpropane - for sialic acid only! Oh-Cy-Cg-Hc 1 0.05 0.0 3. SCEE=1.0 SCNB=1.0 - for sialic acid only! Os-Cy-Cg-Hc 1 0.05 0.0 3. SCEE=1.0 SCNB=1.0 Methoxyethane - for sialic acid only! Oy-Cy-Cg-Hc 1 0.05 0.0 3. SCEE=1.0 SCNB=1.0 Methoxyethane - for sialic acid only! Cg-Os-Cy-Cg 1 0.16 0.0 3. SCEE=1.0 SCNB=1.0 Methoxyethane, 2-methoxypropane - for sialic acid only! Cg-Oy-Cy-Cg 1 0.16 0.0 3. SCEE=1.0 SCNB=1.0 Methoxyethane, 2-methoxypropane - for sialic acid only! Oh-Cy-C -O2 2 -2.25 0.0 2. SCEE=1.0 SCNB=1.0 - for sialic acid only! Os-Cy-C -O2 2 -2.25 0.0 2. SCEE=1.0 SCNB=1.0 2-Methoxy-2-methylpropanoate - for sialic acid only! Oy-Cy-C -O2 2 -2.25 0.0 2. SCEE=1.0 SCNB=1.0 2-Methoxy-2-methylpropanoate - for sialic acid only! Cg-Cy-C -O2 2 -1.50 0.0 2. SCEE=1.0 SCNB=1.0 Propanoate, 2-Methylpropanoate, 2-Dimethylpropanoate - for sialic acid only! Cg-Os-Cy-C 1 1.90 0.0 1. SCEE=1.0 SCNB=1.0 1-Methoxy-1-Acetate THP, 1-Methoxy-1-Acetate THP Acid w/ Hbond - for sialic acid only! Cg-Oy-Cy-C 1 0.00 0.0 1. SCEE=1.0 SCNB=1.0 1-Methoxy-1-Acetate THP, 1-Methoxy-1-Acetate THP Acid w/ Hbond - for sialic acid only! Hc-Cg-Cy-C 1 0.10 0.0 3. SCEE=1.0 SCNB=1.0 Propane - for sialic acid only! Cg-Cg-Cy-C 1 0.45 0.0 3. SCEE=1.0 SCNB=1.0 Butane - for sialic acid only! Cy-Os-Cg-Cg 1 0.16 0.0 3. SCEE=1.0 SCNB=1.0 Methoxyethane, 2-methoxypropane - for sialic acid only! Cy-Oy-Cg-Cg 1 0.16 0.0 3. SCEE=1.0 SCNB=1.0 Methoxyethane, 2-methoxypropane - for sialic acid only! Cy-Os-Cg-H1 1 0.27 0.0 3. SCEE=1.0 SCNB=1.0 Methoxymethane, 2-methoxy-2-methylpropane, etc - for sialic acid only! Cy-Oy-Cg-H1 1 0.27 0.0 3. SCEE=1.0 SCNB=1.0 Methoxymethane, 2-methoxy-2-methylpropane, etc - for sialic acid only! Cy-Cg-Cg-Cg 1 0.45 0.0 1. SCEE=1.0 SCNB=1.0 Butane - for sialic acid only! Cy-Cg-Cg-Hc 1 0.10 0.0 3. SCEE=1.0 SCNB=1.0 Propane - for sialic acid only! Cy-Cg-Cg-H1 1 0.15 0.0 3. SCEE=1.0 SCNB=1.0 2-Dimethylbutanol - for sialic acid only! Cy-Cg-Cg-Oh 1 0.10 0.0 3. SCEE=1.0 SCNB=1.0 2,3-Dimethylbutanol - for sialic acid only! H -Ng-C -O 1 2.50 180.0 -2. SCEE=1.2 SCNB=2.0 Copy of Parm99 JCC,7,(1986),230 J.C.cistrans-NMA DE 1 2.00 0.0 1. SCEE=1.2 SCNB=2.0 Cg-Os-C -O 10.5 180. 2. Parm94 Cg-Ng-C -O 10.5 180. 2. Parm94 Os-Ng-C -O 10.5 180. 2. Parm94 Ng-H2-C -O 10.5 180. 2. Parm94 Cg-H1-C -O 10.5 180. 2. Parm94 Os-H2-C -O 10.5 180. 2. Parm94 Cg-O2-C -O2 10.5 180. 2. Parm94 Cy-O2-C -O2 10.5 180. 2. Parm94 Cg-O2-C -Oh 10.5 180. 2. X -O2-C -O2 Cy-O2-C -Oh 10.5 180. 2. X -O2-C -O2 C -H -Ng-Cg 1.5 180. 2. X -X -Ng-H for GLYCAM 06 H -H -Ng-Cg 1.5 180. 2. X -X -Ng-H for GLYCAM 06 S -Cg-Ng-H 5.5 180. 2. GLYCAM 06 Sulfamates S -H -Ng-H 5.5 180. 2. GLYCAM 06 Sulfamates Cg-S -Ng-H 5.5 180. 2. GLYCAM 06 Sulfamates HW OW 0000. 0000. 4. flag for fast water Ng N3 C Ck MOD4 RE H 0.6000 0.0157 !Ferguson base pair geom. Ho 0.2000 0.0300 M.B. Tessier 2011, use by permission only Hc 1.4870 0.0157 OPLS H1 1.3870 0.0157 Veenstra et al JCC,8,(1992),963 H2 1.2870 0.0157 Veenstra et al JCC,8,(1992),963 HW 0.0000 0.0000 TIP3P water model Ha 1.4590 0.0150 Spellmeyer Hp 1.1000 0.0157 Veenstra et al JCC,8,(1992),963 O 1.6612 0.2100 OPLS O2 1.6612 0.2100 OPLS OW 1.7683 0.1520 TIP3P water model Oh 1.7210 0.2104 OPLS Os 1.6837 0.1700 OPLS ether Oy 1.6837 0.1700 OPLS ether - sialic acid only Cg 1.9080 0.1094 Spellmeyer Cy 1.9080 0.1094 Spellmeyer - sialic acid only C 1.9080 0.0860 OPLS Cp 1.9080 0.1094 Spellmeyer Ck 1.9080 0.0860 Spellmeyer Cj 1.9080 0.0860 Spellmeyer Ng 1.8240 0.1700 OPLS NT 1.8240 0.1700 OPLS N3 1.8240 0.1700 OPLS S 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's 03/16/05 from parm10.dat Sm 1.7210 0.2104 OPLS P 2.1000 0.2000 JCC,7,(1986),230; 04/24/05 from parm10.dat END END Notes: 1. This force field my be employed independently for simulating carbohydrtes. 2. It may be used in conjunction with ff99 and ff99SB. Known conflicts: The atom type Cy conflicts. -- 99, 99SB: nitrile carbon -- Glycam_06: used in sialic acid The angle Os-P-Os has a different equilibrium value. -- The Glycam value is recommended. See leaprc.GLYCAM06-99SB for usage details 3. Correct rotational behavior for O-C-C-O fragments requires SCEE=SCNB=1.0. This is in contrast to "standard" AMBER, in which it is normal to set SCEE=1.2 and SCNB=2.0. Unless you are attempting to generate rotamer populations, it is OK to use the "standard" values. Using non-standard values (SCEE=SCNB=1.0) may be unacceptable when a protein is also present. Beginning with late versions of AMBER 10, mixed scaling of SCEE and SCNB is supported. This file will set them appropriately. 4. To obtain the current version of this force field and/or carbohydrate prep files go to the website http://www.legacy.glycam.org. GLYCAM contributors include: Karl N. Kirschner, Austin Yongye, Matthew Tessier, Sarah Tschampel, Sameer Kawatkar, B. Lachele Foley, Robert Woods