* $Id: top_allxx_sugar.inp,v 1.106 2014/08/19 19:07:43 alex Exp $ *>>>>>>>>>>>> All-hydrogen topologies used in the <<<<<<<<<<<<<<<< *>>>>> development of the CHARMM carbohydrate force field<<<<<<<< *>>>>>>>>>>>>>>>>>>>>>>>>> June 2009 <<<<<<<<<<<<<<<<<<<<<<<<<<<<< *>>>>>>>> Direct comments to Alexander D. MacKerell Jr. <<<<<<<<<< *>>>>>>>>>> via the CHARMM web site: www.charmm.org <<<<<<<<<<<<<< *>>>>>>>>>>>>>>> parameter set discussion forum <<<<<<<<<<<<<<<<<< * 32 1 AUTOGENERATE ANGLE DIHE !updated 2016/8. see toppar_all.history. ! please reference the following: ! pyranose monosaccharides !Guvench, O., Greene, S.N., Kamath, G., Brady, J.W., Venable, R.M., !Pastor, R.W., MacKerell, Jr., A.D. "Additive empirical force field for !hexopyranose monosaccharides," Journal of Computational Chemistry, 29: !2543-2564, 2008. PMID: 18470966 ! linear sugars, sugar alcohols, and inositol !Hatcher, E., Guvench, O., and MacKerell, Jr., A.D. "CHARMM Additive !All-Atom Force Field for Acyclic Polyalcohols, Acyclic Carbohydrates !and Inositol," Journal of Chemical Theory and Computation, 5: !1315-1327, 2009, DOI: 10.1021/ct9000608. ! hexopyranose glycosidic linkages !Guvench, O., Hatcher, E. R., Venable, R. M., Pastor, R. W., MacKerell, Jr., !A. D. "Additive Empirical CHARMM Force Field for glycosyl linked !hexopyranoses," Journal of Chemical Theory and Computation, 5, !2353-2370, 2009, DOI: 10.1021/ct900242e ! furanose monosaccharides !Hatcher, E. R.; Guvench, O. and MacKerell, Jr., A.D. !"CHARMM Additive All-Atom Force Field for Aldopentofuranose ! Carbohydrates and Fructofuranose." Journal of Physical Chemistry B. ! 113:12466-76, 2009, PMID: 19694450 ! glycosidic linkages involving furanoses !Raman, E. P., Guvench, O., MacKerell, Jr., A.D., "CHARMM Additive All-Atom !Force Field for Glycosidic Linkages in Carbohydrates Involving Furanoses," !Journal of Physical Chemistry B, 114: 12981-12994, 2010, PMID: 20845956 ! carbohydrate derivatives and glycosidic linkages for glycoproteins !Guvench, O.; Mallajosyula, S. S.; Raman, E. P.; Hatcher, E. R.; !Vanommeslaeghe, K.; Foster, T. J.; Jamison, F. W. and MacKerell, Jr., A.D., !"CHARMM additive all-atom force field for carbohydrate derivatives and its !utility in polysaccharide and carbohydrate-protein modeling," !Journal of Chemical Theory and Computation 2011 7 (10), 3162-3180 !O-glycan linkages !Mallajosyula, S. S. and MacKerell, Jr., A.D., "Influence of Solvent and !Intramolecular Hydrogen Bonding on the Conformational Properties of O-Linked !Glycopeptides," !The Journal of Physical Chemistry B 2011 115 (38), 11215-11229. ! Phosphates and sulfates ! Mallajosyula, S. S.; Guvench, O; Hatcher E. R. and MacKerell, Jr., A.D., ! "CHARMM Additive All-Atom Force Field for Phosphate and Sulfate Linked to Carbohydrates" ! Journal of Chemical Theory and Computation 2012 8 (2), 759-776. ! adm: Alex MacKerell ! sng: Shannon Greene ! og: Olgun Guvench ! erh: Elizabeth Hatcher ! pram: E. Prabhu Raman ! sai: Sairam S. Mallajosyula ! my: Mingjun Yang ! xxwy: Wenbo Yu ! tip3p water !MASS -1 HCTIP3 1.00800 H ! TIP3P water hydrogen !MASS -1 OCTIP3 15.99940 O ! TIP3P water oxygen ! C6H12O6 pyranose monosaccharide atom types MASS -1 CC301 12.01100 C ! aliphatic C, no H's MASS -1 CC311 12.01100 C ! generic acyclic CH carbon MASS -1 CC312 12.01100 C ! CH carbon in linear polyols MASS -1 CC3161 12.01100 C ! C2, C3, C4 CH bound to OH MASS -1 CC3162 12.01100 C ! C1 (anomeric) CH bound to OH MASS -1 CC3163 12.01100 C ! C5 CH bound to exocylic CH2OH MASS -1 CC321 12.01100 C ! generic acyclic CH2 carbon (hexopyranose C6) MASS -1 CC322 12.01100 C ! CH2 carbon in linear polyols erh MASS -1 CC3263 12.01100 C ! C5 in xylose MASS -1 CC331 12.01100 C ! generic acyclic CH3 carbon (xyl C6, glcna/galna CT) MASS -1 CC2O1 12.01100 C ! sp2 carbon in amides, aldoses MASS -1 CC2O2 12.01100 C ! sp2 carbon in carboxylates MASS -1 CC2O3 12.01100 C ! sp2 carbon in acetone, ketoses MASS -1 CC2O4 12.01100 C ! c22 CD MASS -1 HCA1 1.00800 H ! aliphatic proton, CH MASS -1 HCA2 1.00800 H ! aliphatic proton, CH2 MASS -1 HCA3 1.00800 H ! aliphatic proton, CH3 MASS -1 HCP1 1.00800 H ! polar H MASS -1 HCR1 1.00800 H ! c22 HR1 MASS -1 OC311 15.99940 O ! hydroxyl oxygen MASS -1 OC3C61 15.99940 O ! ether in six membered ring MASS -1 OC301 15.99940 O ! generic linear ether MASS -1 OC302 15.99940 O ! linear ether in 1-1 glycosidic linkage MASS -1 OC2D1 15.99940 O ! sp2 oxygen in amides, aldoses MASS -1 OC2D2 15.99940 O ! sp2 oxygen in carboxylates MASS -1 OC2D3 15.99940 O ! sp2 oxygen in acetone, ketoses MASS -1 OC2D4 15.99940 O ! par22 O MASS -1 NC2D1 14.00700 N ! peptide, NMA, IPAA nitrogen (C=NHR) ! model compound atom types MASS -1 CC321C 12.01100 C ! cyclohexane, thp CH2 MASS -1 HCA3M 1.00800 H ! alcohol aliphatic proton, CH3 MASS -1 HCP1M 1.00800 H ! EGLY hydroxyl H MASS -1 OC311M 15.99940 O ! MEOH, ETOH, PRO2, EGLY hydroxyl O MASS -1 CC321D 12.01100 C ! cyclohexane, thp CH2 model for 1-1 linkage MASS -1 CC311C 12.01100 C ! patch C1 in model compound MASS -1 CC311D 12.01100 C ! patch C1 in model compound MASS -1 OC3C5M 15.99940 O ! thf ring oxygen MASS -1 CC322C 12.01100 C ! cyclopentane, thf CH2 MASS -1 HCA2C2 1.00800 H ! cyclopentane, thp aliphatic proton, CH2 MASS -1 CC312C 12.01100 C ! tf2m CH1 MASS -1 HCA1C2 1.00800 H ! tf2m aliphatic proton, CH1 MASS -1 OC3C51 15.99940 O ! furan ring oxygen MASS -1 CC3152 12.01100 C ! furan ring carbon MASS -1 CC3153 12.01100 C ! furan ring carbon MASS -1 CC3251 12.01100 C ! furan ring carbon; C2 deoxy MASS -1 CC3151 12.01100 C ! furan ring carbon MASS -1 CC3051 12.01100 C ! furan ring carbon; C2 fructose MASS -1 CC3062 12.01100 C ! C2 on NE5AC MASS -1 CC3261 12.01100 C ! C3 on NE5AC MASS -1 OC312 15.99940 O ! OH in PO3H (phosphate) || OHL in top_all27_lipid.rtf MASS -1 OC30P 15.99940 O ! ester O in PO3H (phosphate) || OSL in top_all27_lipid.rtf MASS -1 OC2DP 15.99940 O ! =0 in P03H (phosphate) || O2L in top_all27_lipid.rtf MASS -1 PC 30.97400 P ! phosphorus || PL in top_all27_lipid.rtf MASS -1 SC 32.06000 S ! Sulfate sulfur MASS -1 CC312D 12.01100 C ! from CC322C; THF anomeric carbon MASS -1 OC303 15.99940 O ! from OC301; linear ether in P1->F3 pyranose-furanose glycosidic linkage MASS -1 CC2O5 12.01100 C ! carbonyl C on acetyl MASS -1 NC311 14.00700 !N ! Sulfamate nitrogen AUTOGENERATE angles dihedrals patch ! DEFAults for patching FIRSt and LAST residues DEFA FIRS NONE LAST NONE RESI AGLC 0.000 ! 4C1 alpha-D-glucose ! GROU ! ATOM C1 CC3162 0.340 ! O6-HO6 ATOM H1 HCA1 0.090 ! | ATOM O1 OC311 -0.650 ! H61-C6-H62 ATOM HO1 HCP1 0.420 ! | ATOM C5 CC3163 0.110 ! H5-C5---O5 ATOM H5 HCA1 0.090 ! H4 / \ H1 ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / GROU ! C4 | C1 ATOM C2 CC3161 0.140 ! / \ O3 H2 / \ ATOM H2 HCA1 0.090 ! HO4-O4 \| | / O1-HO1 ATOM O2 OC311 -0.650 ! C3---C2 ATOM HO2 HCP1 0.420 ! | | GROU ! H3 O2-HO2 ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ATOM C4 CC3161 0.140 ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC321 0.050 ATOM H61 HCA2 0.090 ATOM H62 HCA2 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 O6 O6 HO6 C5 O5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O1 C2 *C1 H1 1.4077 108.33 -123.34 103.67 1.1200 IC O1 O5 *C1 C2 1.4077 108.39 -119.83 112.62 1.5516 IC O2 C3 *C2 H2 1.4293 114.98 -108.39 100.80 1.0662 IC O2 C1 *C2 C3 1.4293 117.26 -138.07 113.63 1.4880 IC O3 C4 *C3 H3 1.4122 110.86 120.36 107.49 1.1219 IC O3 C2 *C3 C4 1.4122 109.00 121.20 109.13 1.5315 IC O4 C5 *C4 H4 1.4206 109.25 -124.20 109.65 1.1311 IC O4 C3 *C4 C5 1.4206 103.58 -118.81 114.40 1.5087 IC C6 O5 *C5 H5 1.4718 112.19 113.05 108.36 1.1212 IC C6 C4 *C5 O5 1.4718 112.04 128.71 113.93 1.4175 IC O6 H62 *C6 H61 1.3851 111.30 -112.76 100.96 1.1590 IC O6 C5 *C6 H62 1.3851 110.28 -128.49 116.95 1.1067 IC O5 C1 C2 C3 1.4351 112.62 51.83 113.63 1.4880 IC C1 C2 C3 C4 1.5516 113.63 -48.48 109.13 1.5315 IC C2 C3 C4 C5 1.4880 109.13 47.85 114.40 1.5087 IC C3 C4 C5 O5 1.5315 114.40 -49.84 113.93 1.4175 IC C4 C5 O5 C1 1.5087 113.93 51.43 114.13 1.4351 IC C5 O5 C1 C2 1.4175 114.13 -51.82 112.62 1.5516 IC C4 C5 C6 O6 1.5087 112.04 -173.06 110.28 1.3851 IC O5 C1 O1 HO1 1.4351 108.39 47.62 101.41 0.9789 IC C1 C2 O2 HO2 1.5516 117.26 -50.05 114.32 0.9181 IC C2 C3 O3 HO3 1.4880 109.00 -28.48 103.99 0.9971 IC C3 C4 O4 HO4 1.5315 103.58 55.55 110.36 0.9685 IC C5 C6 O6 HO6 1.4718 110.28 -101.06 108.67 0.9667 PATC FIRS NONE LAST NONE RESI BGLC 0.000 ! 4C1 beta-D-glucose ! GROU ! ATOM C1 CC3162 0.340 ! O6-HO6 ATOM H1 HCA1 0.090 ! | ATOM O1 OC311 -0.650 ! H61-C6-H62 ATOM HO1 HCP1 0.420 ! | ATOM C5 CC3163 0.110 ! H5-C5---O5 ATOM H5 HCA1 0.090 ! H4 / \ O1-HO1 ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / GROU ! C4 | C1 ATOM C2 CC3161 0.140 ! / \ O3 H2 / \ ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1 ATOM O2 OC311 -0.650 ! C3---C2 ATOM HO2 HCP1 0.420 ! | | GROU ! H3 O2-HO2 ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ATOM C4 CC3161 0.140 ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC321 0.050 ATOM H61 HCA2 0.090 ATOM H62 HCA2 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 O6 O6 HO6 C5 O5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O1 C2 *C1 H1 1.3899 110.90 120.10 104.58 1.0836 IC O1 O5 *C1 C2 1.3899 108.62 122.10 110.88 1.5316 IC O2 C3 *C2 H2 1.4594 108.12 -118.78 111.06 1.1375 IC O2 C1 *C2 C3 1.4594 115.65 -125.60 113.28 1.4983 IC O3 C4 *C3 H3 1.4071 113.48 122.06 103.39 1.0895 IC O3 C2 *C3 C4 1.4071 108.48 124.18 109.26 1.5497 IC O4 C5 *C4 H4 1.3940 111.12 -110.35 108.66 1.0857 IC O4 C3 *C4 C5 1.3940 112.77 -129.39 115.62 1.5530 IC C6 O5 *C5 H5 1.5597 111.17 120.85 110.98 1.1092 IC C6 C4 *C5 O5 1.5597 109.90 122.92 110.30 1.4512 IC O6 H62 *C6 H61 1.4589 116.11 -112.93 103.57 1.1467 IC O6 C5 *C6 H62 1.4589 109.41 -135.95 118.22 1.0853 IC O5 C1 C2 C3 1.4620 110.88 57.82 113.28 1.4983 IC C1 C2 C3 C4 1.5316 113.28 -48.40 109.26 1.5497 IC C2 C3 C4 C5 1.4983 109.26 45.07 115.62 1.5530 IC C3 C4 C5 O5 1.5497 115.62 -49.19 110.30 1.4512 IC C4 C5 O5 C1 1.5530 110.30 56.36 112.12 1.4620 IC C5 O5 C1 C2 1.4512 112.12 -61.39 110.88 1.5316 IC C4 C5 C6 O6 1.5530 109.90 -177.46 109.41 1.4589 IC O5 C1 O1 HO1 1.4620 108.62 72.25 106.48 0.9328 IC C1 C2 O2 HO2 1.5316 115.65 135.41 116.81 0.9527 IC C2 C3 O3 HO3 1.4983 108.48 -71.46 120.86 0.9441 IC C3 C4 O4 HO4 1.5497 112.77 47.45 109.31 0.9911 IC C5 C6 O6 HO6 1.5597 109.41 -54.60 118.82 0.95210 PATC FIRS NONE LAST NONE RESI AALT 0.000 ! 4C1 alpha-D-altrose ! GROU ! ATOM C1 CC3162 0.340 ! O6-HO6 ATOM H1 HCA1 0.090 ! | ATOM O1 OC311 -0.650 ! H61-C6-H62 ATOM HO1 HCP1 0.420 ! | ATOM C5 CC3163 0.110 ! H5-C5---O5 ATOM H5 HCA1 0.090 ! H4 / \ H1 ATOM O5 OC3C61 -0.400 ! \ / HO2 \ / GROU ! C4 | C1 ATOM C2 CC3161 0.140 ! / \ H3 O2 / \ ATOM H2 HCA1 0.090 ! HO4-O4 \| | / O1-HO1 ATOM O2 OC311 -0.650 ! C3---C2 ATOM HO2 HCP1 0.420 ! | | GROU ! HO3-O3 H2 ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ATOM C4 CC3161 0.140 ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC321 0.050 ATOM H61 HCA2 0.090 ATOM H62 HCA2 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 O6 O6 HO6 C5 O5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O1 C2 *C1 H1 1.4059 109.84 -116.86 107.03 1.0749 IC O1 O5 *C1 C2 1.4059 106.65 -124.27 118.28 1.5314 IC O2 C3 *C2 H2 1.4540 106.08 123.94 116.41 1.0734 IC O2 C1 *C2 C3 1.4540 108.11 116.16 111.37 1.4724 IC O3 C4 *C3 H3 1.4262 116.38 -115.23 108.33 1.1702 IC O3 C2 *C3 C4 1.4262 108.86 -129.67 111.42 1.4998 IC O4 C5 *C4 H4 1.4250 108.92 -122.02 114.73 1.1508 IC O4 C3 *C4 C5 1.4250 103.39 -116.89 111.54 1.4873 IC C6 O5 *C5 H5 1.5191 108.29 117.76 108.02 1.1275 IC C6 C4 *C5 O5 1.5191 112.49 120.64 109.76 1.4455 IC O6 H62 *C6 H61 1.3863 101.25 -112.12 102.65 1.1299 IC O6 C5 *C6 H62 1.3863 110.53 -110.40 108.93 1.1288 IC O5 C1 C2 C3 1.4181 118.28 41.70 111.37 1.4724 IC C1 C2 C3 C4 1.5314 111.37 -43.82 111.42 1.4998 IC C2 C3 C4 C5 1.4724 111.42 56.21 111.54 1.4873 IC C3 C4 C5 O5 1.4998 111.54 -61.84 109.76 1.4455 IC C4 C5 O5 C1 1.4873 109.76 56.28 111.65 1.4181 IC C5 O5 C1 C2 1.4455 111.65 -47.85 118.28 1.5314 IC C4 C5 C6 O6 1.4873 112.49 178.99 110.53 1.3863 IC O5 C1 O1 HO1 1.4181 106.65 56.46 100.91 0.9422 IC C1 C2 O2 HO2 1.5314 108.11 -153.83 113.21 1.0131 IC C2 C3 O3 HO3 1.4724 108.86 164.64 101.47 0.9893 IC C3 C4 O4 HO4 1.4998 103.39 -131.59 111.45 0.9477 IC C5 C6 O6 HO6 1.5191 110.53 -85.80 108.22 0.9698 PATC FIRS NONE LAST NONE RESI BALT 0.000 ! 4C1 beta-D-altrose ! GROU ! ATOM C1 CC3162 0.340 ! O6-HO6 ATOM H1 HCA1 0.090 ! | ATOM O1 OC311 -0.650 ! H61-C6-H62 ATOM HO1 HCP1 0.420 ! | ATOM C5 CC3163 0.110 ! H5-C5---O5 ATOM H5 HCA1 0.090 ! H4 / \ O1-HO1 ATOM O5 OC3C61 -0.400 ! \ / HO2 \ / GROU ! C4 | C1 ATOM C2 CC3161 0.140 ! / \ H3 O2 / \ ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1 ATOM O2 OC311 -0.650 ! C3---C2 ATOM HO2 HCP1 0.420 ! | | GROU ! HO3-O3 H2 ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ATOM C4 CC3161 0.140 ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC321 0.050 ATOM H61 HCA2 0.090 ATOM H62 HCA2 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 O6 O6 HO6 C5 O5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O1 C2 *C1 H1 1.4318 113.28 122.84 113.44 1.1912 IC O1 O5 *C1 C2 1.4318 98.01 118.50 110.22 1.4937 IC O2 C3 *C2 H2 1.4452 105.69 112.57 107.58 1.1287 IC O2 C1 *C2 C3 1.4452 118.30 118.45 106.22 1.4707 IC O3 C4 *C3 H3 1.4161 116.67 -116.77 107.70 1.1602 IC O3 C2 *C3 C4 1.4161 109.34 -129.39 110.06 1.5310 IC O4 C5 *C4 H4 1.4041 109.84 -121.00 103.00 1.1380 IC O4 C3 *C4 C5 1.4041 106.00 -121.86 115.49 1.5108 IC C6 O5 *C5 H5 1.4772 112.24 122.31 107.27 1.0848 IC C6 C4 *C5 O5 1.4772 110.66 124.06 109.24 1.4004 IC O6 H62 *C6 H61 1.4160 113.83 -126.41 115.87 1.1685 IC O6 C5 *C6 H62 1.4160 108.88 -122.00 104.54 1.1002 IC O5 C1 C2 C3 1.4644 110.22 65.02 106.22 1.4707 IC C1 C2 C3 C4 1.4937 106.22 -56.25 110.06 1.5310 IC C2 C3 C4 C5 1.4707 110.06 49.69 115.49 1.5108 IC C3 C4 C5 O5 1.5310 115.49 -46.27 109.24 1.4004 IC C4 C5 O5 C1 1.5108 109.24 53.35 112.97 1.4644 IC C5 O5 C1 C2 1.4004 112.97 -65.99 110.22 1.4937 IC C4 C5 C6 O6 1.5108 110.66 -172.71 108.88 1.4160 IC O5 C1 O1 HO1 1.4644 98.01 -48.09 108.23 0.9538 IC C1 C2 O2 HO2 1.4937 118.30 -74.78 103.83 0.9777 IC C2 C3 O3 HO3 1.4707 109.34 106.07 116.48 0.9998 IC C3 C4 O4 HO4 1.5310 106.00 -43.64 106.03 0.9690 IC C5 C6 O6 HO6 1.4772 108.88 -129.43 110.69 0.9739 PATC FIRS NONE LAST NONE RESI AALL 0.000 ! 4C1 alpha-D-allose ! GROU ! ATOM C1 CC3162 0.340 ! O6-HO6 ATOM H1 HCA1 0.090 ! | ATOM O1 OC311 -0.650 ! H61-C6-H62 ATOM HO1 HCP1 0.420 ! | ATOM C5 CC3163 0.110 ! H5-C5---O5 ATOM H5 HCA1 0.090 ! H4 / \ H1 ATOM O5 OC3C61 -0.400 ! \ / \ / GROU ! C4 C1 ATOM C2 CC3161 0.140 ! / \ H3 H2 / \ ATOM H2 HCA1 0.090 ! HO4-O4 \| | / O1-HO1 ATOM O2 OC311 -0.650 ! C3---C2 ATOM HO2 HCP1 0.420 ! | | GROU ! HO3-O3 O2-HO2 ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ATOM C4 CC3161 0.140 ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC321 0.050 ATOM H61 HCA2 0.090 ATOM H62 HCA2 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 O6 O6 HO6 C5 O5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O1 C2 *C1 H1 1.4098 110.83 -123.55 103.31 1.1208 IC O1 O5 *C1 C2 1.4098 109.08 -122.35 110.92 1.5564 IC O2 C3 *C2 H2 1.4479 114.09 -105.38 102.92 1.0648 IC O2 C1 *C2 C3 1.4479 116.87 -135.18 112.80 1.4510 IC O3 C4 *C3 H3 1.4756 113.82 -112.82 103.37 1.1328 IC O3 C2 *C3 C4 1.4756 109.58 -126.87 111.42 1.5452 IC O4 C5 *C4 H4 1.4147 111.32 -125.80 108.92 1.1328 IC O4 C3 *C4 C5 1.4147 105.29 -121.63 112.88 1.5179 IC C6 O5 *C5 H5 1.4813 111.46 111.89 106.04 1.1158 IC C6 C4 *C5 O5 1.4813 113.62 129.33 114.16 1.4217 IC O6 H62 *C6 H61 1.4254 104.77 -121.62 104.03 1.1216 IC O6 C5 *C6 H62 1.4254 111.38 -121.22 118.00 1.1175 IC O5 C1 C2 C3 1.4402 110.92 54.57 112.80 1.4510 IC C1 C2 C3 C4 1.5564 112.80 -50.62 111.42 1.5452 IC C2 C3 C4 C5 1.4510 111.42 46.53 112.88 1.5179 IC C3 C4 C5 O5 1.5452 112.88 -46.19 114.16 1.4217 IC C4 C5 O5 C1 1.5179 114.16 51.39 114.72 1.4402 IC C5 O5 C1 C2 1.4217 114.72 -54.00 110.92 1.5564 IC C4 C5 C6 O6 1.5179 113.62 -59.78 111.38 1.4254 IC O5 C1 O1 HO1 1.4402 109.08 58.48 102.60 0.9806 IC C1 C2 O2 HO2 1.5564 116.87 -119.27 106.08 0.9438 IC C2 C3 O3 HO3 1.4510 109.58 -29.18 102.05 0.9525 IC C3 C4 O4 HO4 1.5452 105.29 -22.81 109.42 0.9570 IC C5 C6 O6 HO6 1.4813 111.38 63.12 111.98 0.9972 PATC FIRS NONE LAST NONE RESI BALL 0.000 ! 4C1 beta-D-allose ! GROU ! ATOM C1 CC3162 0.340 ! O6-HO6 ATOM H1 HCA1 0.090 ! | ATOM O1 OC311 -0.650 ! H61-C6-H62 ATOM HO1 HCP1 0.420 ! | ATOM C5 CC3163 0.110 ! H5-C5---O5 ATOM H5 HCA1 0.090 ! H4 / \ O1-HO1 ATOM O5 OC3C61 -0.400 ! \ / \ / GROU ! C4 C1 ATOM C2 CC3161 0.140 ! / \ H3 H2 / \ ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1 ATOM O2 OC311 -0.650 ! C3---C2 ATOM HO2 HCP1 0.420 ! | | GROU ! HO3-O3 O2-HO2 ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ATOM C4 CC3161 0.140 ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC321 0.050 ATOM H61 HCA2 0.090 ATOM H62 HCA2 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 O6 O6 HO6 C5 O5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O1 C2 *C1 H1 1.4195 111.04 124.25 111.51 1.1174 IC O1 O5 *C1 C2 1.4195 102.62 117.00 107.12 1.4947 IC O2 C3 *C2 H2 1.4041 113.70 -121.08 106.92 1.2090 IC O2 C1 *C2 C3 1.4041 113.52 -125.56 106.07 1.5053 IC O3 C4 *C3 H3 1.3756 114.59 -114.99 112.58 1.0991 IC O3 C2 *C3 C4 1.3756 110.80 -130.25 113.12 1.4926 IC O4 C5 *C4 H4 1.4086 116.22 -115.71 106.93 1.0762 IC O4 C3 *C4 C5 1.4086 108.71 -128.79 110.69 1.5002 IC C6 O5 *C5 H5 1.4986 113.17 117.77 109.71 1.1598 IC C6 C4 *C5 O5 1.4986 111.00 125.30 108.99 1.4520 IC O6 H62 *C6 H61 1.3973 108.34 -115.37 109.69 1.0887 IC O6 C5 *C6 H62 1.3973 111.64 -118.40 107.03 1.1034 IC O5 C1 C2 C3 1.3963 107.12 63.98 106.07 1.5053 IC C1 C2 C3 C4 1.4947 106.07 -56.87 113.12 1.4926 IC C2 C3 C4 C5 1.5053 113.12 50.62 110.69 1.5002 IC C3 C4 C5 O5 1.4926 110.69 -49.08 108.99 1.4520 IC C4 C5 O5 C1 1.5002 108.99 61.15 112.84 1.3963 IC C5 O5 C1 C2 1.4520 112.84 -69.50 107.12 1.4947 IC C4 C5 C6 O6 1.5002 111.00 -67.09 111.64 1.3973 IC O5 C1 O1 HO1 1.3963 102.62 -59.81 110.50 0.9588 IC C1 C2 O2 HO2 1.4947 113.52 75.20 110.55 0.9684 IC C2 C3 O3 HO3 1.5053 110.80 54.33 102.92 0.9436 IC C3 C4 O4 HO4 1.4926 108.71 -37.98 105.06 0.9792 IC C5 C6 O6 HO6 1.4986 111.64 43.65 106.81 0.9783 PATC FIRS NONE LAST NONE RESI AGAL 0.000 ! 4C1 alpha-D-galactose ! GROU ! ATOM C1 CC3162 0.340 ! O6-HO6 ATOM H1 HCA1 0.090 ! | ATOM O1 OC311 -0.650 ! H61-C6-H62 ATOM HO1 HCP1 0.420 ! | ATOM C5 CC3163 0.110 ! H5-C5---O5 ATOM H5 HCA1 0.090 ! HO4-O4 / \ H1 ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / GROU ! C4 | C1 ATOM C2 CC3161 0.140 ! / \ O3 H2 / \ ATOM H2 HCA1 0.090 ! H4 \| | / O1-HO1 ATOM O2 OC311 -0.650 ! C3---C2 ATOM HO2 HCP1 0.420 ! | | GROU ! H3 O2-HO2 ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ATOM C4 CC3161 0.140 ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC321 0.050 ATOM H61 HCA2 0.090 ATOM H62 HCA2 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 O6 O6 HO6 C5 O5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O1 C2 *C1 H1 1.3865 108.93 -123.99 104.38 1.1081 IC O1 O5 *C1 C2 1.3865 108.96 -118.67 108.85 1.5226 IC O2 C3 *C2 H2 1.4411 111.34 -110.11 102.47 1.1187 IC O2 C1 *C2 C3 1.4411 115.23 -135.16 118.19 1.4969 IC O3 C4 *C3 H3 1.4266 109.02 118.09 104.61 1.1300 IC O3 C2 *C3 C4 1.4266 116.32 123.96 109.32 1.5156 IC O4 C5 *C4 H4 1.4233 107.75 119.05 111.86 1.0818 IC O4 C3 *C4 C5 1.4233 111.62 121.16 112.36 1.4931 IC C6 O5 *C5 H5 1.5325 113.82 109.66 108.87 1.1501 IC C6 C4 *C5 O5 1.5325 115.44 135.15 114.56 1.4252 IC O6 H62 *C6 H61 1.4421 111.00 -121.63 104.24 1.1078 IC O6 C5 *C6 H62 1.4421 112.98 -123.79 108.85 1.1420 IC O5 C1 C2 C3 1.4134 108.85 48.90 118.19 1.4969 IC C1 C2 C3 C4 1.5226 118.19 -46.22 109.32 1.5156 IC C2 C3 C4 C5 1.4969 109.32 44.65 112.36 1.4931 IC C3 C4 C5 O5 1.5156 112.36 -50.65 114.56 1.4252 IC C4 C5 O5 C1 1.4931 114.56 55.65 115.64 1.4134 IC C5 O5 C1 C2 1.4252 115.64 -51.39 108.85 1.5226 IC C4 C5 C6 O6 1.4931 115.44 65.25 112.98 1.4421 IC O5 C1 O1 HO1 1.4134 108.96 63.08 109.87 0.9758 IC C1 C2 O2 HO2 1.5226 115.23 -42.41 115.36 0.9113 IC C2 C3 O3 HO3 1.4969 116.32 -21.70 115.24 0.9926 IC C3 C4 O4 HO4 1.5156 111.62 -23.31 104.57 0.9949 IC C5 C6 O6 HO6 1.5325 112.98 -45.14 110.63 0.9762 PATC FIRS NONE LAST NONE RESI BGAL 0.000 ! 4C1 beta-D-galactose ! GROU ! ATOM C1 CC3162 0.340 ! O6-HO6 ATOM H1 HCA1 0.090 ! | ATOM O1 OC311 -0.650 ! H61-C6-H62 ATOM HO1 HCP1 0.420 ! | ATOM C5 CC3163 0.110 ! H5-C5---O5 ATOM H5 HCA1 0.090 ! HO4-O4 / \ O1-HO1 ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / GROU ! C4 | C1 ATOM C2 CC3161 0.140 ! / \ O3 H2 / \ ATOM H2 HCA1 0.090 ! H4 \| | / H1 ATOM O2 OC311 -0.650 ! C3---C2 ATOM HO2 HCP1 0.420 ! | | GROU ! H3 O2-HO2 ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ATOM C4 CC3161 0.140 ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC321 0.050 ATOM H61 HCA2 0.090 ATOM H62 HCA2 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 O6 O6 HO6 C5 O5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O1 C2 *C1 H1 1.3474 106.42 116.51 115.09 1.1438 IC O1 O5 *C1 C2 1.3474 104.56 115.77 113.93 1.5410 IC O2 C3 *C2 H2 1.4631 108.10 -121.28 108.50 1.1329 IC O2 C1 *C2 C3 1.4631 114.38 -122.04 110.23 1.4726 IC O3 C4 *C3 H3 1.4614 112.11 123.20 113.19 1.1731 IC O3 C2 *C3 C4 1.4614 110.41 123.80 109.34 1.5276 IC O4 C5 *C4 H4 1.4408 117.10 124.69 105.11 1.1036 IC O4 C3 *C4 C5 1.4408 108.63 126.45 105.69 1.5707 IC C6 O5 *C5 H5 1.5525 105.55 121.59 108.44 1.0948 IC C6 C4 *C5 O5 1.5525 109.96 114.62 107.87 1.4748 IC O6 H62 *C6 H61 1.4039 115.08 -121.25 107.51 1.1562 IC O6 C5 *C6 H62 1.4039 111.39 -123.55 102.46 1.1003 IC O5 C1 C2 C3 1.3914 113.93 52.67 110.23 1.4726 IC C1 C2 C3 C4 1.5410 110.23 -56.55 109.34 1.5276 IC C2 C3 C4 C5 1.4726 109.34 62.95 105.69 1.5707 IC C3 C4 C5 O5 1.5276 105.69 -63.57 107.87 1.4748 IC C4 C5 O5 C1 1.5707 107.87 61.04 112.05 1.3914 IC C5 O5 C1 C2 1.4748 112.05 -55.18 113.93 1.5410 IC C4 C5 C6 O6 1.5707 109.96 47.46 111.39 1.4039 IC O5 C1 O1 HO1 1.3914 104.56 47.03 104.25 0.9837 IC C1 C2 O2 HO2 1.5410 114.38 86.78 105.57 0.9458 IC C2 C3 O3 HO3 1.4726 110.41 -41.42 104.34 0.9789 IC C3 C4 O4 HO4 1.5276 108.63 -53.94 107.01 0.9519 IC C5 C6 O6 HO6 1.5525 111.39 -11.52 102.88 0.9548 PATC FIRS NONE LAST NONE RESI AGUL 0.000 ! 4C1 alpha-D-gulose ! GROU ! ATOM C1 CC3162 0.340 ! O6-HO6 ATOM H1 HCA1 0.090 ! | ATOM O1 OC311 -0.650 ! H61-C6-H62 ATOM HO1 HCP1 0.420 ! | ATOM C5 CC3163 0.110 ! H5-C5---O5 ATOM H5 HCA1 0.090 ! HO4-O4 / \ H1 ATOM O5 OC3C61 -0.400 ! \ / \ / GROU ! C4 C1 ATOM C2 CC3161 0.140 ! / \ H3 H2 / \ ATOM H2 HCA1 0.090 ! H4 \| | / OH1-H1 ATOM O2 OC311 -0.650 ! C3---C2 ATOM HO2 HCP1 0.420 ! | | GROU ! HO3-O3 O2-HO2 ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ATOM C4 CC3161 0.140 ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC321 0.050 ATOM H61 HCA2 0.090 ATOM H62 HCA2 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 O6 O6 HO6 C5 O5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O1 C2 *C1 H1 1.3730 109.13 -114.32 110.17 1.0759 IC O1 O5 *C1 C2 1.3730 110.11 -124.26 115.65 1.5446 IC O2 C3 *C2 H2 1.4253 116.11 -117.13 110.47 1.1056 IC O2 C1 *C2 C3 1.4253 116.42 -134.99 110.24 1.4821 IC O3 C4 *C3 H3 1.4366 112.23 -118.25 111.07 1.1689 IC O3 C2 *C3 C4 1.4366 110.15 -125.94 112.38 1.4818 IC O4 C5 *C4 H4 1.4291 112.18 115.14 108.47 1.1681 IC O4 C3 *C4 C5 1.4291 107.17 123.89 112.71 1.4952 IC C6 O5 *C5 H5 1.5584 110.62 116.21 108.29 1.1257 IC C6 C4 *C5 O5 1.5584 110.85 124.27 112.26 1.4186 IC O6 H62 *C6 H61 1.3799 102.93 -113.47 106.66 1.1307 IC O6 C5 *C6 H62 1.3799 111.99 -112.02 106.89 1.1210 IC O5 C1 C2 C3 1.4591 115.65 47.62 110.24 1.4821 IC C1 C2 C3 C4 1.5446 110.24 -46.69 112.38 1.4818 IC C2 C3 C4 C5 1.4821 112.38 52.71 112.71 1.4952 IC C3 C4 C5 O5 1.4818 112.71 -57.13 112.26 1.4186 IC C4 C5 O5 C1 1.4952 112.26 55.40 110.94 1.4591 IC C5 O5 C1 C2 1.4186 110.94 -52.14 115.65 1.5446 IC C4 C5 C6 O6 1.4952 110.85 -166.43 111.99 1.3799 IC O5 C1 O1 HO1 1.4591 110.11 -74.56 109.17 0.9540 IC C1 C2 O2 HO2 1.5446 116.42 -66.49 108.06 0.9292 IC C2 C3 O3 HO3 1.4821 110.15 105.79 106.12 0.9949 IC C3 C4 O4 HO4 1.4818 107.17 79.28 112.61 0.9495 IC C5 C6 O6 HO6 1.5584 111.99 -91.22 109.74 0.9787 PATC FIRS NONE LAST NONE RESI BGUL 0.000 ! 4C1 beta-D-gulose ! GROU ! ATOM C1 CC3162 0.340 ! O6-HO6 ATOM H1 HCA1 0.090 ! | ATOM O1 OC311 -0.650 ! H61-C6-H62 ATOM HO1 HCP1 0.420 ! | ATOM C5 CC3163 0.110 ! H5-C5---O5 ATOM H5 HCA1 0.090 ! HO4-O4 / \ O1-HO1 ATOM O5 OC3C61 -0.400 ! \ / \ / GROU ! C4 C1 ATOM C2 CC3161 0.140 ! / \ H3 H2 / \ ATOM H2 HCA1 0.090 ! H4 \| | / H1 ATOM O2 OC311 -0.650 ! C3---C2 ATOM HO2 HCP1 0.420 ! | | GROU ! HO3-O3 O2-HO2 ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ATOM C4 CC3161 0.140 ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC321 0.050 ATOM H61 HCA2 0.090 ATOM H62 HCA2 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 O6 O6 HO6 C5 O5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O1 C2 *C1 H1 1.3825 109.34 125.34 110.63 1.1765 IC O1 O5 *C1 C2 1.3825 105.20 119.53 113.55 1.5176 IC O2 C3 *C2 H2 1.4360 113.17 -113.77 111.02 1.1213 IC O2 C1 *C2 C3 1.4360 116.61 -130.62 110.04 1.5067 IC O3 C4 *C3 H3 1.4253 112.90 -120.39 107.67 1.1673 IC O3 C2 *C3 C4 1.4253 109.69 -125.40 110.93 1.5032 IC O4 C5 *C4 H4 1.3908 113.46 123.34 110.19 1.1566 IC O4 C3 *C4 C5 1.3908 108.13 124.77 110.57 1.4791 IC C6 O5 *C5 H5 1.5276 112.58 118.28 105.66 1.1232 IC C6 C4 *C5 O5 1.5276 110.58 124.45 109.25 1.4518 IC O6 H62 *C6 H61 1.3660 102.24 -115.00 103.17 1.1275 IC O6 C5 *C6 H62 1.3660 111.24 -112.09 109.18 1.1265 IC O5 C1 C2 C3 1.4490 113.55 50.27 110.04 1.5067 IC C1 C2 C3 C4 1.5176 110.04 -50.09 110.93 1.5032 IC C2 C3 C4 C5 1.5067 110.93 57.08 110.57 1.4791 IC C3 C4 C5 O5 1.5032 110.57 -61.38 109.25 1.4518 IC C4 C5 O5 C1 1.4791 109.25 60.60 111.35 1.4490 IC C5 O5 C1 C2 1.4518 111.35 -56.04 113.55 1.5176 IC C4 C5 C6 O6 1.4791 110.58 -176.59 111.24 1.3660 IC O5 C1 O1 HO1 1.4490 105.20 171.60 108.75 0.9716 IC C1 C2 O2 HO2 1.5176 116.61 -127.96 107.98 0.9472 IC C2 C3 O3 HO3 1.5067 109.69 130.39 105.07 1.0055 IC C3 C4 O4 HO4 1.5032 108.13 82.45 111.30 0.9602 IC C5 C6 O6 HO6 1.5276 111.24 -97.14 109.20 0.9823 PATC FIRS NONE LAST NONE RESI AIDO 0.000 ! 4C1 alpha-D-idose ! GROU ! ATOM C1 CC3162 0.340 ! O6-HO6 ATOM H1 HCA1 0.090 ! | ATOM O1 OC311 -0.650 ! H61-C6-H62 ATOM HO1 HCP1 0.420 ! | ATOM C5 CC3163 0.110 ! H5-C5---O5 ATOM H5 HCA1 0.090 ! HO4-O4 / \ H1 ATOM O5 OC3C61 -0.400 ! \ / HO2 \ / GROU ! C4 | C1 ATOM C2 CC3161 0.140 ! / \ H3 O2 / \ ATOM H2 HCA1 0.090 ! H4 \| | / O1-HO1 ATOM O2 OC311 -0.650 ! C3---C2 ATOM HO2 HCP1 0.420 ! | | GROU ! HO3-O3 H2 ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ATOM C4 CC3161 0.140 ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC321 0.050 ATOM H61 HCA2 0.090 ATOM H62 HCA2 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 O6 O6 HO6 C5 O5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O1 C2 *C1 H1 1.4030 110.70 -118.01 108.88 1.1054 IC O1 O5 *C1 C2 1.4030 109.49 -123.53 112.49 1.5064 IC O2 C3 *C2 H2 1.4727 106.55 115.47 118.67 1.1042 IC O2 C1 *C2 C3 1.4727 114.02 119.04 109.20 1.5200 IC O3 C4 *C3 H3 1.3943 115.01 -112.29 105.01 1.1238 IC O3 C2 *C3 C4 1.3943 110.14 -129.45 112.14 1.4804 IC O4 C5 *C4 H4 1.3892 107.94 119.64 111.65 1.0936 IC O4 C3 *C4 C5 1.3892 112.33 120.17 109.88 1.5085 IC C6 O5 *C5 H5 1.4888 112.14 120.03 112.38 1.1256 IC C6 C4 *C5 O5 1.4888 110.66 126.55 112.81 1.4342 IC O6 H62 *C6 H61 1.4374 107.23 -124.60 117.65 1.1136 IC O6 C5 *C6 H62 1.4374 109.49 -113.02 101.29 1.1194 IC O5 C1 C2 C3 1.3559 112.49 54.93 109.20 1.5200 IC C1 C2 C3 C4 1.5064 109.20 -52.86 112.14 1.4804 IC C2 C3 C4 C5 1.5200 112.14 51.12 109.88 1.5085 IC C3 C4 C5 O5 1.4804 109.88 -50.48 112.81 1.4342 IC C4 C5 O5 C1 1.5085 112.81 54.91 114.73 1.3559 IC C5 O5 C1 C2 1.4342 114.73 -57.05 112.49 1.5064 IC C4 C5 C6 O6 1.5085 110.66 -162.82 109.49 1.4374 IC O5 C1 O1 HO1 1.3559 109.49 56.20 106.74 0.9610 IC C1 C2 O2 HO2 1.5064 114.02 -149.77 114.21 1.0133 IC C2 C3 O3 HO3 1.5200 110.14 -41.24 109.63 0.9224 IC C3 C4 O4 HO4 1.4804 112.33 55.76 112.56 0.9964 IC C5 C6 O6 HO6 1.4888 109.49 -121.61 102.80 0.9533 PATC FIRS NONE LAST NONE RESI BIDO 0.000 ! 4C1 beta-D-idose ! GROU ! ATOM C1 CC3162 0.340 ! O6-HO6 ATOM H1 HCA1 0.090 ! | ATOM O1 OC311 -0.650 ! H61-C6-H62 ATOM HO1 HCP1 0.420 ! | ATOM C5 CC3163 0.110 ! H5-C5---O5 ATOM H5 HCA1 0.090 ! HO4-O4 / \ O1-HO1 ATOM O5 OC3C61 -0.400 ! \ / HO2 \ / GROU ! C4 | C1 ATOM C2 CC3161 0.140 ! / \ H3 O2 / \ ATOM H2 HCA1 0.090 ! H4 \| | / H1 ATOM O2 OC311 -0.650 ! C3---C2 ATOM HO2 HCP1 0.420 ! | | GROU ! HO3-O3 H2 ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ATOM C4 CC3161 0.140 ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC321 0.050 ATOM H61 HCA2 0.090 ATOM H62 HCA2 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 O6 O6 HO6 C5 O5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O1 C2 *C1 H1 1.3628 112.08 120.79 108.00 1.1750 IC O1 O5 *C1 C2 1.3628 106.67 125.22 115.43 1.5202 IC O2 C3 *C2 H2 1.4093 107.12 113.85 108.43 1.1113 IC O2 C1 *C2 C3 1.4093 114.99 119.35 107.74 1.5055 IC O3 C4 *C3 H3 1.4194 112.06 -119.21 105.92 1.1298 IC O3 C2 *C3 C4 1.4194 109.82 -123.13 109.02 1.5258 IC O4 C5 *C4 H4 1.3936 112.11 114.28 108.15 1.0879 IC O4 C3 *C4 C5 1.3936 107.61 126.57 116.15 1.4852 IC C6 O5 *C5 H5 1.4598 110.36 116.44 107.74 1.1268 IC C6 C4 *C5 O5 1.4598 114.14 127.04 112.82 1.4371 IC O6 H62 *C6 H61 1.3728 112.75 -114.37 102.31 1.1593 IC O6 C5 *C6 H62 1.3728 111.22 -129.49 114.76 1.1023 IC O5 C1 C2 C3 1.4409 115.43 58.58 107.74 1.5055 IC C1 C2 C3 C4 1.5202 107.74 -52.96 109.02 1.5258 IC C2 C3 C4 C5 1.5055 109.02 51.16 116.15 1.4852 IC C3 C4 C5 O5 1.5258 116.15 -47.54 112.82 1.4371 IC C4 C5 O5 C1 1.4852 112.82 47.40 112.38 1.4409 IC C5 O5 C1 C2 1.4371 112.38 -55.49 115.43 1.5202 IC C4 C5 C6 O6 1.4852 114.14 -162.57 111.22 1.3728 IC O5 C1 O1 HO1 1.4409 106.67 -44.97 112.65 0.9677 IC C1 C2 O2 HO2 1.5202 114.99 -80.74 113.28 0.9808 IC C2 C3 O3 HO3 1.5055 109.82 106.91 109.96 0.9958 IC C3 C4 O4 HO4 1.5258 107.61 51.84 98.03 0.9995 IC C5 C6 O6 HO6 1.4598 111.22 -138.12 110.40 0.9879 PATC FIRS NONE LAST NONE RESI AMAN 0.000 ! 4C1 alpha-D-mannose ! GROU ! ATOM C1 CC3162 0.340 ! O6-HO6 ATOM H1 HCA1 0.090 ! | ATOM O1 OC311 -0.650 ! H61-C6-H62 ATOM HO1 HCP1 0.420 ! | ATOM C5 CC3163 0.110 ! H5-C5---O5 ATOM H5 HCA1 0.090 ! H4 / \ H1 ATOM O5 OC3C61 -0.400 ! \ / HO3 HO2 \ / GROU ! C4 | | C1 ATOM C2 CC3161 0.140 ! / \ O3 O2 / \ ATOM H2 HCA1 0.090 ! HO4-O4 \| | / O1-HO1 ATOM O2 OC311 -0.650 ! C3---C2 ATOM HO2 HCP1 0.420 ! | | GROU ! H3 H2 ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ATOM C4 CC3161 0.140 ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC321 0.050 ATOM H61 HCA2 0.090 ATOM H62 HCA2 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 O6 O6 HO6 C5 O5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O1 C2 *C1 H1 1.3975 110.50 -118.09 109.89 1.1050 IC O1 O5 *C1 C2 1.3975 108.93 -123.71 113.70 1.4876 IC O2 C3 *C2 H2 1.4750 107.62 114.46 115.21 1.1022 IC O2 C1 *C2 C3 1.4750 114.83 120.80 109.00 1.5586 IC O3 C4 *C3 H3 1.4261 109.30 119.59 108.95 1.1150 IC O3 C2 *C3 C4 1.4261 109.19 118.55 107.65 1.5049 IC O4 C5 *C4 H4 1.3887 107.72 -127.19 110.85 1.1254 IC O4 C3 *C4 C5 1.3887 108.42 -117.81 110.46 1.5035 IC C6 O5 *C5 H5 1.4825 112.02 117.79 109.03 1.1288 IC C6 C4 *C5 O5 1.4825 112.70 127.52 112.13 1.4375 IC O6 H62 *C6 H61 1.4292 107.96 -123.56 113.24 1.1140 IC O6 C5 *C6 H62 1.4292 109.39 -114.45 102.63 1.1098 IC O5 C1 C2 C3 1.3632 113.70 56.64 109.00 1.5586 IC C1 C2 C3 C4 1.4876 109.00 -56.11 107.65 1.5049 IC C2 C3 C4 C5 1.5586 107.65 55.76 110.46 1.5035 IC C3 C4 C5 O5 1.5049 110.46 -54.16 112.13 1.4375 IC C4 C5 O5 C1 1.5035 112.13 53.40 114.61 1.3632 IC C5 O5 C1 C2 1.4375 114.61 -55.52 113.70 1.4876 IC C4 C5 C6 O6 1.5035 112.70 -173.75 109.39 1.4292 IC O5 C1 O1 HO1 1.3632 108.93 53.42 107.62 0.9615 IC C1 C2 O2 HO2 1.4876 114.83 -137.09 114.41 1.0113 IC C2 C3 O3 HO3 1.5586 109.19 60.11 113.74 0.9944 IC C3 C4 O4 HO4 1.5049 108.42 42.16 103.57 0.9552 IC C5 C6 O6 HO6 1.4825 109.39 -84.75 103.86 0.9396 PATC FIRS NONE LAST NONE RESI BMAN 0.000 ! 4C1 beta-D-mannose ! GROU ! ATOM C1 CC3162 0.340 ! O6-HO6 ATOM H1 HCA1 0.090 ! | ATOM O1 OC311 -0.650 ! H61-C6-H62 ATOM HO1 HCP1 0.420 ! | ATOM C5 CC3163 0.110 ! H5-C5---O5 ATOM H5 HCA1 0.090 ! H4 / \ O1-HO1 ATOM O5 OC3C61 -0.400 ! \ / HO3 HO2 \ / GROU ! C4 | | C1 ATOM C2 CC3161 0.140 ! / \ O3 O2 / \ ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1 ATOM O2 OC311 -0.650 ! C3---C2 ATOM HO2 HCP1 0.420 ! | | GROU ! H3 H2 ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ATOM C4 CC3161 0.140 ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC321 0.050 ATOM H61 HCA2 0.090 ATOM H62 HCA2 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 O6 O6 HO6 C5 O5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O1 C2 *C1 H1 1.4147 114.01 123.87 115.47 1.1241 IC O1 O5 *C1 C2 1.4147 102.76 121.94 110.36 1.5194 IC O2 C3 *C2 H2 1.4714 110.16 123.24 108.47 1.1051 IC O2 C1 *C2 C3 1.4714 114.57 122.69 107.36 1.5071 IC O3 C4 *C3 H3 1.3878 111.68 114.99 113.62 1.1108 IC O3 C2 *C3 C4 1.3878 109.74 124.46 111.76 1.5071 IC O4 C5 *C4 H4 1.3992 108.74 -119.41 104.60 1.1086 IC O4 C3 *C4 C5 1.3992 114.29 -123.16 110.67 1.5450 IC C6 O5 *C5 H5 1.5345 108.55 116.69 108.96 1.0801 IC C6 C4 *C5 O5 1.5345 111.73 122.98 113.28 1.4134 IC O6 H62 *C6 H61 1.4228 107.34 -116.56 114.05 1.1041 IC O6 C5 *C6 H62 1.4228 116.50 -120.25 107.28 1.1156 IC O5 C1 C2 C3 1.4381 110.36 63.05 107.36 1.5071 IC C1 C2 C3 C4 1.5194 107.36 -55.99 111.76 1.5071 IC C2 C3 C4 C5 1.5071 111.76 49.25 110.67 1.5450 IC C3 C4 C5 O5 1.5071 110.67 -49.18 113.28 1.4134 IC C4 C5 O5 C1 1.5450 113.28 56.65 110.70 1.4381 IC C5 O5 C1 C2 1.4134 110.70 -64.29 110.36 1.5194 IC C4 C5 C6 O6 1.5450 111.73 -168.80 116.50 1.4228 IC O5 C1 O1 HO1 1.4381 102.76 -14.89 110.00 0.9891 IC C1 C2 O2 HO2 1.5194 114.57 -31.81 104.69 0.9864 IC C2 C3 O3 HO3 1.5071 109.74 46.67 101.47 0.9688 IC C3 C4 O4 HO4 1.5071 114.29 42.72 117.62 0.9726 IC C5 C6 O6 HO6 1.5345 116.50 -62.83 105.97 0.9733 PATC FIRS NONE LAST NONE RESI ATAL 0.000 ! 4C1 alpha-D-talose ! GROU ! ATOM C1 CC3162 0.340 ! O6-HO6 ATOM H1 HCA1 0.090 ! | ATOM O1 OC311 -0.650 ! H61-C6-H62 ATOM HO1 HCP1 0.420 ! | ATOM C5 CC3163 0.110 ! H5-C5---O5 ATOM H5 HCA1 0.090 ! HO4-O4 / \ H1 ATOM O5 OC3C61 -0.400 ! \ / HO3 HO2 \ / GROU ! C4 | | C1 ATOM C2 CC3161 0.140 ! / \ O3 O2 / \ ATOM H2 HCA1 0.090 ! H4 \| | / O1-HO1 ATOM O2 OC311 -0.650 ! C3---C2 ATOM HO2 HCP1 0.420 ! | | GROU ! H3 H2 ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ATOM C4 CC3161 0.140 ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC321 0.050 ATOM H61 HCA2 0.090 ATOM H62 HCA2 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 O6 O6 HO6 C5 O5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O1 C2 *C1 H1 1.4221 107.55 -121.04 103.18 1.1260 IC O1 O5 *C1 C2 1.4221 108.10 -120.96 116.21 1.5424 IC O2 C3 *C2 H2 1.4492 108.99 111.12 111.71 1.1130 IC O2 C1 *C2 C3 1.4492 110.19 121.38 111.84 1.4843 IC O3 C4 *C3 H3 1.4110 114.05 118.54 103.93 1.1185 IC O3 C2 *C3 C4 1.4110 111.20 126.43 108.81 1.5416 IC O4 C5 *C4 H4 1.3621 111.29 117.93 107.00 1.0823 IC O4 C3 *C4 C5 1.3621 110.03 125.60 113.70 1.5072 IC C6 O5 *C5 H5 1.5017 109.27 111.35 106.33 1.1114 IC C6 C4 *C5 O5 1.5017 116.34 129.67 115.09 1.4356 IC O6 H62 *C6 H61 1.4386 106.14 -124.99 106.59 1.1207 IC O6 C5 *C6 H62 1.4386 110.98 -119.80 114.03 1.1369 IC O5 C1 C2 C3 1.4303 116.21 51.66 111.84 1.4843 IC C1 C2 C3 C4 1.5424 111.84 -50.94 108.81 1.5416 IC C2 C3 C4 C5 1.4843 108.81 51.41 113.70 1.5072 IC C3 C4 C5 O5 1.5416 113.70 -49.51 115.09 1.4356 IC C4 C5 O5 C1 1.5072 115.09 46.15 113.29 1.4303 IC C5 O5 C1 C2 1.4356 113.29 -47.30 116.21 1.5424 IC C4 C5 C6 O6 1.5072 116.34 63.06 110.98 1.4386 IC O5 C1 O1 HO1 1.4303 108.10 62.34 103.18 0.9787 IC C1 C2 O2 HO2 1.5424 110.19 97.32 103.39 0.9815 IC C2 C3 O3 HO3 1.4843 111.20 60.87 105.69 0.9861 IC C3 C4 O4 HO4 1.5416 110.03 150.82 103.42 0.9772 IC C5 C6 O6 HO6 1.5017 110.98 78.75 112.42 0.9516 PATC FIRS NONE LAST NONE RESI BTAL 0.000 ! 4C1 beta-D-talose ! GROU ! ATOM C1 CC3162 0.340 ! O6-HO6 ATOM H1 HCA1 0.090 ! | ATOM O1 OC311 -0.650 ! H61-C6-H62 ATOM HO1 HCP1 0.420 ! | ATOM C5 CC3163 0.110 ! H5-C5---O5 ATOM H5 HCA1 0.090 ! HO4-O4 / \ O1-HO1 ATOM O5 OC3C61 -0.400 ! \ / HO3 HO2 \ / GROU ! C4 | | C1 ATOM C2 CC3161 0.140 ! / \ O3 O2 / \ ATOM H2 HCA1 0.090 ! H4 \| | / H1 ATOM O2 OC311 -0.650 ! C3---C2 ATOM HO2 HCP1 0.420 ! | | GROU ! H3 H2 ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ATOM C4 CC3161 0.140 ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC321 0.050 ATOM H61 HCA2 0.090 ATOM H62 HCA2 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 O6 O6 HO6 C5 O5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O1 C2 *C1 H1 1.3889 106.87 117.83 101.80 1.1309 IC O1 O5 *C1 C2 1.3889 112.84 124.25 116.58 1.5618 IC O2 C3 *C2 H2 1.4489 109.20 113.88 114.91 1.1114 IC O2 C1 *C2 C3 1.4489 112.96 121.77 109.28 1.5591 IC O3 C4 *C3 H3 1.4529 113.77 116.04 109.93 1.1125 IC O3 C2 *C3 C4 1.4529 112.93 125.64 106.60 1.5550 IC O4 C5 *C4 H4 1.4470 115.26 126.65 112.14 1.0859 IC O4 C3 *C4 C5 1.4470 108.47 129.11 113.03 1.6431 IC C6 O5 *C5 H5 1.5283 109.17 120.52 109.23 1.1154 IC C6 C4 *C5 O5 1.5283 113.70 121.95 108.88 1.4584 IC O6 H62 *C6 H61 1.4345 107.01 -118.66 112.81 1.1184 IC O6 C5 *C6 H62 1.4345 113.18 -117.75 107.19 1.0553 IC O5 C1 C2 C3 1.4104 116.58 57.36 109.28 1.5591 IC C1 C2 C3 C4 1.5618 109.28 -53.96 106.60 1.5550 IC C2 C3 C4 C5 1.5591 106.60 55.67 113.03 1.6431 IC C3 C4 C5 O5 1.5550 113.03 -54.67 108.88 1.4584 IC C4 C5 O5 C1 1.6431 108.88 52.47 113.48 1.4104 IC C5 O5 C1 C2 1.4584 113.48 -57.26 116.58 1.5618 IC C4 C5 C6 O6 1.6431 113.70 53.91 113.18 1.4345 IC O5 C1 O1 HO1 1.4104 112.84 72.22 102.95 0.9977 IC C1 C2 O2 HO2 1.5618 112.96 75.45 111.93 0.9813 IC C2 C3 O3 HO3 1.5591 112.93 50.13 113.60 0.9452 IC C3 C4 O4 HO4 1.5550 108.47 171.51 110.20 0.9652 IC C5 C6 O6 HO6 1.5283 113.18 80.67 113.04 0.9869 PATC FIRS NONE LAST NONE ! hexopyranose analogs RESI AXYL 0.000 ! alpha-D-xylose (a-glucose w/o exocyclic moiety) og ! GROU ! ATOM C1 CC3162 0.340 ! ATOM H1 HCA1 0.090 ! ATOM O1 OC311 -0.650 ! H52 ATOM HO1 HCP1 0.420 ! | ATOM C5 CC3263 0.020 ! H51-C5---O5 ATOM H51 HCA2 0.090 ! H4 / \ H1 ATOM H52 HCA2 0.090 ! \ / HO3 \ / ATOM O5 OC3C61 -0.400 ! C4 | C1 GROU ! / \ O3 H2 / \ ATOM C2 CC3161 0.140 ! HO4-O4 \| | / O1-HO1 ATOM H2 HCA1 0.090 ! C3---C2 ATOM O2 OC311 -0.650 ! | | ATOM HO2 HCP1 0.420 ! H3 O2-HO2 GROU ! ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ATOM C4 CC3161 0.140 ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 ! BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H51 C5 H52 C5 O5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O1 C2 *C1 H1 1.4115 105.82 -120.26 110.81 1.0905 IC O1 O5 *C1 C2 1.4115 113.00 -118.92 111.32 1.5218 IC O2 C3 *C2 H2 1.4190 110.99 -116.97 108.77 1.0892 IC O2 C1 *C2 C3 1.4190 111.74 -123.77 110.04 1.5167 IC O3 C4 *C3 H3 1.4198 107.51 119.38 108.28 1.0957 IC O3 C2 *C3 C4 1.4198 111.19 119.03 110.08 1.5102 IC O4 C5 *C4 H4 1.4163 107.94 -120.61 109.07 1.0972 IC O4 C3 *C4 C5 1.4163 111.43 -118.91 108.83 1.5171 IC H52 O5 *C5 H51 1.0900 105.42 117.88 109.66 1.0926 IC H52 C4 *C5 O5 1.0900 112.84 117.26 109.77 1.4384 IC O5 C1 C2 C3 1.4059 111.32 53.56 110.04 1.5167 IC C1 C2 C3 C4 1.5218 110.04 -54.55 110.08 1.5102 IC C2 C3 C4 C5 1.5167 110.08 57.15 108.83 1.5171 IC C3 C4 C5 O5 1.5102 108.83 -58.25 109.77 1.4384 IC C4 C5 O5 C1 1.5171 109.77 59.83 114.27 1.4059 IC C5 O5 C1 C2 1.4384 114.27 -57.30 111.32 1.5218 IC O5 C1 O1 HO1 1.4059 113.00 67.18 108.04 0.9634 IC C1 C2 O2 HO2 1.5218 111.74 -44.11 105.37 0.9665 IC C2 C3 O3 HO3 1.5167 111.19 -51.80 106.26 0.9641 IC C3 C4 O4 HO4 1.5102 111.43 47.58 105.89 0.9645 PATC FIRS NONE LAST NONE RESI BXYL 0.000 ! beta-D-xylose (b-glucose w/o exocyclic moiety) og ! GROU ! ATOM C1 CC3162 0.340 ! ATOM H1 HCA1 0.090 ! ATOM O1 OC311 -0.650 ! H52 ATOM HO1 HCP1 0.420 ! | ATOM C5 CC3263 0.020 ! H51-C5---O5 ATOM H51 HCA2 0.090 ! H4 / \ O1-HO1 ATOM H52 HCA2 0.090 ! \ / HO3 \ / ATOM O5 OC3C61 -0.400 ! C4 | C1 GROU ! / \ O3 H2 / \ ATOM C2 CC3161 0.140 ! HO4-O4 \| | / H1 ATOM H2 HCA1 0.090 ! C3---C2 ATOM O2 OC311 -0.650 ! | | ATOM HO2 HCP1 0.420 ! H3 O2-HO2 GROU ! ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ATOM C4 CC3161 0.140 ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 ! BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H51 C5 H52 C5 O5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O1 C2 *C1 H1 1.4115 105.82 120.26 110.81 1.0905 IC O1 O5 *C1 C2 1.4115 113.00 118.92 111.32 1.5218 IC O2 C3 *C2 H2 1.4190 110.99 -116.97 108.77 1.0892 IC O2 C1 *C2 C3 1.4190 111.74 -123.77 110.04 1.5167 IC O3 C4 *C3 H3 1.4198 107.51 119.38 108.28 1.0957 IC O3 C2 *C3 C4 1.4198 111.19 119.03 110.08 1.5102 IC O4 C5 *C4 H4 1.4163 107.94 -120.61 109.07 1.0972 IC O4 C3 *C4 C5 1.4163 111.43 -118.91 108.83 1.5171 IC H52 O5 *C5 H51 1.0900 105.42 117.88 109.66 1.0926 IC H52 C4 *C5 O5 1.0900 112.84 117.26 109.77 1.4384 IC O5 C1 C2 C3 1.4059 111.32 53.56 110.04 1.5167 IC C1 C2 C3 C4 1.5218 110.04 -54.55 110.08 1.5102 IC C2 C3 C4 C5 1.5167 110.08 57.15 108.83 1.5171 IC C3 C4 C5 O5 1.5102 108.83 -58.25 109.77 1.4384 IC C4 C5 O5 C1 1.5171 109.77 59.83 114.27 1.4059 IC C5 O5 C1 C2 1.4384 114.27 -57.30 111.32 1.5218 IC O5 C1 O1 HO1 1.4059 113.00 67.18 108.04 0.9634 IC C1 C2 O2 HO2 1.5218 111.74 -44.11 105.37 0.9665 IC C2 C3 O3 HO3 1.5167 111.19 -51.80 106.26 0.9641 IC C3 C4 O4 HO4 1.5102 111.43 47.58 105.89 0.9645 PATC FIRS NONE LAST NONE RESI AFUC 0.000 ! alpha-L-fucose ! GROU ! ATOM C1 CC3162 0.340 ! ATOM H1 HCA1 0.090 ! ATOM O1 OC311 -0.650 ! H5 ATOM HO1 HCP1 0.420 ! | ATOM C5 CC3163 0.110 ! C5---O5 ATOM H5 HCA1 0.090 ! H4 /| \ O1-HO1 ATOM O5 OC3C61 -0.400 ! \ / C6 HO2 \ / GROU ! C4 | C1 ATOM C2 CC3161 0.140 ! / \ H3 O2 / \ ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1 ATOM O2 OC311 -0.650 ! C3---C2 ATOM HO2 HCP1 0.420 ! | | GROU ! HO3-O3 H2 ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! n.b.: H61, H62, and H63 are attached to C6 ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ATOM C4 CC3161 0.140 ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC331 -0.270 ATOM H61 HCA3 0.090 ATOM H62 HCA3 0.090 ATOM H63 HCA3 0.090 ! BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 H63 C5 O5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O1 C2 *C1 H1 1.4115 105.82 120.26 110.81 1.0905 IC O1 O5 *C1 C2 1.4115 113.00 118.92 111.32 1.5218 IC O2 C3 *C2 H2 1.4190 110.99 116.97 108.77 1.0892 IC O2 C1 *C2 C3 1.4190 111.74 123.77 110.04 1.5167 IC O3 C4 *C3 H3 1.4198 108.29 -120.00 108.28 1.0957 IC O3 C2 *C3 C4 1.4198 111.19 -120.00 110.08 1.5102 IC O4 C5 *C4 H4 1.4163 108.82 -120.00 109.07 1.0972 IC O4 C3 *C4 C5 1.4163 111.43 -120.00 108.83 1.5171 IC C6 O5 *C5 H5 1.5099 105.42 -117.88 109.66 1.0926 IC C6 C4 *C5 O5 1.5099 112.84 -117.26 109.77 1.4384 IC H63 H62 *C6 H61 1.0900 111.42 118.10 108.62 1.0873 IC H63 C5 *C6 H62 1.0900 111.44 123.18 108.72 1.0943 IC O5 C1 C2 C3 1.4059 111.32 -53.56 110.04 1.5167 IC C1 C2 C3 C4 1.5218 110.04 54.55 110.08 1.5102 IC C2 C3 C4 C5 1.5167 110.08 -57.15 108.83 1.5171 IC C3 C4 C5 O5 1.5102 108.83 58.25 109.77 1.4384 IC C4 C5 O5 C1 1.5171 109.77 -59.84 114.27 1.4059 IC C5 O5 C1 C2 1.4384 114.27 57.30 111.32 1.5218 IC C4 C5 C6 H63 1.5171 112.84 -60.00 111.44 1.0900 IC O5 C1 O1 HO1 1.4059 113.00 -60.00 108.04 0.9634 IC C1 C2 O2 HO2 1.5218 111.74 60.00 105.37 0.9665 IC C2 C3 O3 HO3 1.5167 111.19 60.00 106.26 0.9641 IC C3 C4 O4 HO4 1.5102 111.43 60.00 105.89 0.9645 PATC FIRS NONE LAST NONE RESI BFUC 0.000 ! beta-L-fucose ! GROU ! ATOM C1 CC3162 0.340 ! ATOM H1 HCA1 0.090 ! ATOM O1 OC311 -0.650 ! H5 ATOM HO1 HCP1 0.420 ! | ATOM C5 CC3163 0.110 ! C5---O5 ATOM H5 HCA1 0.090 ! H4 /| \ H1 ATOM O5 OC3C61 -0.400 ! \ / C6 HO2 \ / GROU ! C4 | C1 ATOM C2 CC3161 0.140 ! / \ H3 O2 / \ ATOM H2 HCA1 0.090 ! HO4-O4 \| | / O1-HO1 ATOM O2 OC311 -0.650 ! C3---C2 ATOM HO2 HCP1 0.420 ! | | GROU ! HO3-O3 H2 ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! n.b.: H61, H62, and H63 are attached to C6 ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ATOM C4 CC3161 0.140 ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC331 -0.270 ATOM H61 HCA3 0.090 ATOM H62 HCA3 0.090 ATOM H63 HCA3 0.090 ! BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 H63 C5 O5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O1 C2 *C1 H1 1.4115 105.82 -120.26 110.81 1.0905 IC O1 O5 *C1 C2 1.4115 113.00 -118.92 111.32 1.5218 IC O2 C3 *C2 H2 1.4190 110.99 116.97 108.77 1.0892 IC O2 C1 *C2 C3 1.4190 111.74 123.77 110.04 1.5167 IC O3 C4 *C3 H3 1.4198 108.29 -120.00 108.28 1.0957 IC O3 C2 *C3 C4 1.4198 111.19 -120.00 110.08 1.5102 IC O4 C5 *C4 H4 1.4163 108.82 -120.00 109.07 1.0972 IC O4 C3 *C4 C5 1.4163 111.43 -120.00 108.83 1.5171 IC C6 O5 *C5 H5 1.5099 105.42 -117.88 109.66 1.0926 IC C6 C4 *C5 O5 1.5099 112.84 -117.26 109.77 1.4384 IC H63 H62 *C6 H61 1.0900 111.42 118.10 108.62 1.0873 IC H63 C5 *C6 H62 1.0900 111.44 123.18 108.72 1.0943 IC O5 C1 C2 C3 1.4059 111.32 -53.56 110.04 1.5167 IC C1 C2 C3 C4 1.5218 110.04 54.55 110.08 1.5102 IC C2 C3 C4 C5 1.5167 110.08 -57.15 108.83 1.5171 IC C3 C4 C5 O5 1.5102 108.83 58.25 109.77 1.4384 IC C4 C5 O5 C1 1.5171 109.77 -59.84 114.27 1.4059 IC C5 O5 C1 C2 1.4384 114.27 57.30 111.32 1.5218 IC C4 C5 C6 H63 1.5171 112.84 -60.00 111.44 1.0900 IC O5 C1 O1 HO1 1.4059 113.00 -60.00 108.04 0.9634 IC C1 C2 O2 HO2 1.5218 111.74 60.00 105.37 0.9665 IC C2 C3 O3 HO3 1.5167 111.19 60.00 106.26 0.9641 IC C3 C4 O4 HO4 1.5102 111.43 60.00 105.89 0.9645 PATC FIRS NONE LAST NONE RESI ARHM 0.000 ! alpha-L-rhamnose ! GROU ! ATOM C1 CC3162 0.340 ! ATOM H1 HCA1 0.090 ! ATOM O1 OC311 -0.650 ! H5 ATOM HO1 HCP1 0.420 ! | ATOM C5 CC3163 0.110 ! C5---O5 ATOM H5 HCA1 0.090 ! HO4-O4 /| \ O1-HO1 ATOM O5 OC3C61 -0.400 ! \ / C6 \ / GROU ! C4 C1 ATOM C2 CC3161 0.140 ! / \ H3 H2 / \ ATOM H2 HCA1 0.090 ! H4 \| | / H1 ATOM O2 OC311 -0.650 ! C3---C2 ATOM HO2 HCP1 0.420 ! | | GROU ! HO3-O3 O2-HO2 ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! n.b.: H61, H62, and H63 are attached to C6 ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ATOM C4 CC3161 0.140 ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC331 -0.270 ATOM H61 HCA3 0.090 ATOM H62 HCA3 0.090 ATOM H63 HCA3 0.090 ! BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 H63 C5 O5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O1 C2 *C1 H1 1.3944 113.12 113.32 113.54 1.0931 IC O1 O5 *C1 C2 1.3944 105.17 121.89 109.59 1.4844 IC O2 C3 *C2 H2 1.4612 106.71 -126.02 112.57 1.1816 IC O2 C1 *C2 C3 1.4612 109.67 -117.56 110.83 1.4609 IC O3 C4 *C3 H3 1.4249 115.14 -115.25 103.02 1.1148 IC O3 C2 *C3 C4 1.4249 110.80 -128.44 109.99 1.5307 IC O4 C5 *C4 H4 1.4184 113.92 119.20 107.62 1.0892 IC O4 C3 *C4 C5 1.4184 109.75 125.32 108.89 1.5190 IC C6 O5 *C5 H5 1.4678 111.82 -109.89 114.96 1.1578 IC C6 C4 *C5 O5 1.4678 113.08 -124.54 108.34 1.3672 IC H63 H62 *C6 H61 1.1174 112.38 -117.89 109.34 1.1241 IC H63 C5 *C6 H62 1.1174 108.33 -126.36 114.61 1.1464 IC O5 C1 C2 C3 1.4059 109.59 -55.45 110.83 1.4609 IC C1 C2 C3 C4 1.4844 110.83 54.11 109.99 1.5307 IC C2 C3 C4 C5 1.4609 109.99 -54.46 108.89 1.5190 IC C3 C4 C5 O5 1.5307 108.89 56.69 108.34 1.3672 IC C4 C5 O5 C1 1.5190 108.34 -62.43 115.13 1.4059 IC C5 O5 C1 C2 1.3672 115.13 61.67 109.59 1.4844 IC C4 C5 C6 H63 1.5190 113.08 52.76 108.33 1.1174 IC O5 C1 O1 HO1 1.4059 105.17 -30.22 102.74 0.9773 IC C1 C2 O2 HO2 1.4844 109.67 157.83 107.43 0.9550 IC C2 C3 O3 HO3 1.4609 110.80 116.12 106.91 0.9395 IC C3 C4 O4 HO4 1.5307 109.75 -60.70 104.02 0.9983 PATC FIRS NONE LAST NONE RESI BRHM 0.000 ! beta-L-rhamnose ! GROU ! ATOM C1 CC3162 0.340 ! ATOM H1 HCA1 0.090 ! ATOM O1 OC311 -0.650 ! H5 ATOM HO1 HCP1 0.420 ! | ATOM C5 CC3163 0.110 ! C5---O5 ATOM H5 HCA1 0.090 ! HO4-O4 /| \ H1 ATOM O5 OC3C61 -0.400 ! \ / C6 \ / GROU ! C4 C1 ATOM C2 CC3161 0.140 ! / \ H3 H2 / \ ATOM H2 HCA1 0.090 ! H4 \| | / O1-HO1 ATOM O2 OC311 -0.650 ! C3---C2 ATOM HO2 HCP1 0.420 ! | | GROU ! HO3-O3 O2-HO2 ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! n.b.: H61, H62, and H63 are attached to C6 ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ATOM C4 CC3161 0.140 ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC331 -0.270 ATOM H61 HCA3 0.090 ATOM H62 HCA3 0.090 ATOM H63 HCA3 0.090 ! BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 H63 C5 O5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O1 C2 *C1 H1 1.3714 115.44 -130.32 115.66 1.0650 IC O1 O5 *C1 C2 1.3714 97.71 -119.30 105.93 1.5102 IC O2 C3 *C2 H2 1.3856 108.96 -112.88 106.64 1.1412 IC O2 C1 *C2 C3 1.3856 116.70 -120.64 104.85 1.4969 IC O3 C4 *C3 H3 1.4067 117.08 -121.23 112.45 1.1256 IC O3 C2 *C3 C4 1.4067 105.81 -126.39 108.46 1.5378 IC O4 C5 *C4 H4 1.4328 108.73 117.09 110.37 1.0977 IC O4 C3 *C4 C5 1.4328 110.49 118.94 108.23 1.5255 IC C6 O5 *C5 H5 1.4958 114.03 -119.66 110.58 1.1663 IC C6 C4 *C5 O5 1.4958 112.76 -124.39 104.52 1.4571 IC H63 H62 *C6 H61 1.0742 103.31 -117.49 107.00 1.1261 IC H63 C5 *C6 H62 1.0742 116.58 -112.26 102.92 1.1600 IC O5 C1 C2 C3 1.3759 105.93 -67.20 104.85 1.4969 IC C1 C2 C3 C4 1.5102 104.85 62.91 108.46 1.5378 IC C2 C3 C4 C5 1.4969 108.46 -60.49 108.23 1.5255 IC C3 C4 C5 O5 1.5378 108.23 57.27 104.52 1.4571 IC C4 C5 O5 C1 1.5255 104.52 -66.65 112.86 1.3759 IC C5 O5 C1 C2 1.4571 112.86 72.37 105.93 1.5102 IC C4 C5 C6 H63 1.5255 112.76 44.47 116.58 1.0742 IC O5 C1 O1 HO1 1.3759 97.71 -50.57 98.55 0.9672 IC C1 C2 O2 HO2 1.5102 116.70 155.81 109.09 0.9625 IC C2 C3 O3 HO3 1.4969 105.81 -154.73 110.78 0.9646 IC C3 C4 O4 HO4 1.5378 110.49 -122.40 103.96 0.9808 PATC FIRS NONE LAST NONE RESI AGLCA -1.000 ! 4C1 alpha-D-glucoronic acid ! GROU ! ATOM C1 CC3162 0.340 ! O61(-) ATOM H1 HCA1 0.090 ! | ATOM O1 OC311 -0.650 ! O62=C6 ATOM HO1 HCP1 0.420 ! | ATOM C5 CC3163 0.110 ! H5-C5---O5 ATOM H5 HCA1 0.090 ! H4 / \ H1 ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / GROU ! C4 | C1 ATOM C2 CC3161 0.140 ! / \ O3 H2 / \ ATOM H2 HCA1 0.090 ! HO4-O4 \| | / O1-HO1 ATOM O2 OC311 -0.650 ! C3---C2 ATOM HO2 HCP1 0.420 ! | | GROU ! H3 O2-HO2 ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ATOM C4 CC3161 0.140 ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC2O2 0.520 ! ATOM O61 OC2D2 -0.760 ! ATOM O62 OC2D2 -0.760 ! ! BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 O61 BOND C6 O62 C5 O5 IMPR C6 C5 O62 O61 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O1 C2 *C1 H1 1.4115 105.82 -120.26 110.81 1.0905 IC O1 O5 *C1 C2 1.4115 113.00 -118.92 111.32 1.5218 IC O2 C3 *C2 H2 1.4190 110.99 -116.97 108.77 1.0892 IC O2 C1 *C2 C3 1.4190 111.74 -123.77 110.04 1.5167 IC O3 C4 *C3 H3 1.4198 107.51 119.38 108.28 1.0957 IC O3 C2 *C3 C4 1.4198 111.19 119.03 110.08 1.5102 IC O4 C5 *C4 H4 1.4163 107.94 -120.61 109.07 1.0972 IC O4 C3 *C4 C5 1.4163 111.43 -118.91 108.83 1.5171 IC C6 O5 *C5 H5 1.5099 105.42 117.88 109.66 1.0926 IC C6 C4 *C5 O5 1.5099 112.84 117.26 109.77 1.4384 IC O61 C5 *C6 O62 1.4163 111.44 180.00 108.72 1.0943 IC O5 C1 C2 C3 1.4059 111.32 53.56 110.04 1.5167 IC C1 C2 C3 C4 1.5218 110.04 -54.55 110.08 1.5102 IC C2 C3 C4 C5 1.5167 110.08 57.15 108.83 1.5171 IC C3 C4 C5 O5 1.5102 108.83 -58.25 109.77 1.4384 IC C4 C5 O5 C1 1.5171 109.77 59.83 114.27 1.4059 IC C5 O5 C1 C2 1.4384 114.27 -57.30 111.32 1.5218 IC C4 C5 C6 O61 1.5171 112.84 -120.00 111.44 1.4163 IC O5 C1 O1 HO1 1.4059 113.00 67.18 108.04 0.9634 IC C1 C2 O2 HO2 1.5218 111.74 -44.11 105.37 0.9665 IC C2 C3 O3 HO3 1.5167 111.19 -51.80 106.26 0.9641 IC C3 C4 O4 HO4 1.5102 111.43 47.58 105.89 0.9645 PATC FIRS NONE LAST NONE RESI BGLCA -1.000 ! 4C1 beta-D-glucoronic acid ! GROU ! ATOM C1 CC3162 0.340 ! O61(-) ATOM H1 HCA1 0.090 ! | ATOM O1 OC311 -0.650 ! O62=C6 ATOM HO1 HCP1 0.420 ! | ATOM C5 CC3163 0.110 ! H5-C5---O5 ATOM H5 HCA1 0.090 ! H4 / \ O1-HO1 ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / GROU ! C4 | C1 ATOM C2 CC3161 0.140 ! / \ O3 H2 / \ ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1 ATOM O2 OC311 -0.650 ! C3---C2 ATOM HO2 HCP1 0.420 ! | | GROU ! H3 O2-HO2 ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ! ATOM C4 CC3161 0.140 ! ATOM H4 HCA1 0.090 ! ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC2O2 0.520 ! ATOM O61 OC2D2 -0.760 ! ATOM O62 OC2D2 -0.760 ! ! BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 O61 BOND C6 O62 C5 O5 IMPR C6 C5 O62 O61 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O1 C2 *C1 H1 1.4115 105.82 120.26 110.81 1.0905 IC O1 O5 *C1 C2 1.4115 113.00 118.92 111.32 1.5218 IC O2 C3 *C2 H2 1.4190 110.99 -116.97 108.77 1.0892 IC O2 C1 *C2 C3 1.4190 111.74 -123.77 110.04 1.5167 IC O3 C4 *C3 H3 1.4198 107.51 119.38 108.28 1.0957 IC O3 C2 *C3 C4 1.4198 111.19 119.03 110.08 1.5102 IC O4 C5 *C4 H4 1.4163 107.94 -120.61 109.07 1.0972 IC O4 C3 *C4 C5 1.4163 111.43 -118.91 108.83 1.5171 IC C6 O5 *C5 H5 1.5099 105.42 120.00 109.66 1.0926 IC C6 C4 *C5 O5 1.5099 112.84 120.00 109.77 1.4384 IC O61 C5 *C6 O62 1.4163 111.44 180.00 108.72 1.0943 IC O5 C1 C2 C3 1.4059 111.32 53.56 110.04 1.5167 IC C1 C2 C3 C4 1.5218 110.04 -54.55 110.08 1.5102 IC C2 C3 C4 C5 1.5167 110.08 57.15 108.83 1.5171 IC C3 C4 C5 O5 1.5102 108.83 -58.25 109.77 1.4384 IC C4 C5 O5 C1 1.5171 109.77 59.83 114.27 1.4059 IC C5 O5 C1 C2 1.4384 114.27 -57.30 111.32 1.5218 IC C4 C5 C6 O61 1.5171 112.84 -120.00 111.44 1.4163 IC O5 C1 O1 HO1 1.4059 113.00 67.18 108.04 0.9634 IC C1 C2 O2 HO2 1.5218 111.74 -44.11 105.37 0.9665 IC C2 C3 O3 HO3 1.5167 111.19 -51.80 106.26 0.9641 IC C3 C4 O4 HO4 1.5102 111.43 47.58 105.89 0.9645 PATC FIRS NONE LAST NONE RESI BGLCA0 0.000 ! 4C1 beta-D-glucoronic acid ! with alchemical 0 partial charges on COO group GROU ! ATOM C1 CC3162 0.340 ! O61(-) ATOM H1 HCA1 0.090 ! | ATOM O1 OC311 -0.650 ! O62=C6 ATOM HO1 HCP1 0.420 ! | ATOM C5 CC3163 0.110 ! H5-C5---O5 ATOM H5 HCA1 0.090 ! H4 / \ O1-HO1 ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / GROU ! C4 | C1 ATOM C2 CC3161 0.140 ! / \ O3 H2 / \ ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1 ATOM O2 OC311 -0.650 ! C3---C2 ATOM HO2 HCP1 0.420 ! | | GROU ! H3 O2-HO2 ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ! ATOM C4 CC3161 0.140 ! ATOM H4 HCA1 0.090 ! ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC2O2 0.0 ! ATOM O61 OC2D2 0.0 ! ATOM O62 OC2D2 0.0 ! ! BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 O61 BOND C6 O62 C5 O5 IMPR C6 C5 O62 O61 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O1 C2 *C1 H1 1.4115 105.82 120.26 110.81 1.0905 IC O1 O5 *C1 C2 1.4115 113.00 118.92 111.32 1.5218 IC O2 C3 *C2 H2 1.4190 110.99 -116.97 108.77 1.0892 IC O2 C1 *C2 C3 1.4190 111.74 -123.77 110.04 1.5167 IC O3 C4 *C3 H3 1.4198 107.51 119.38 108.28 1.0957 IC O3 C2 *C3 C4 1.4198 111.19 119.03 110.08 1.5102 IC O4 C5 *C4 H4 1.4163 107.94 -120.61 109.07 1.0972 IC O4 C3 *C4 C5 1.4163 111.43 -118.91 108.83 1.5171 IC C6 O5 *C5 H5 1.5099 105.42 120.00 109.66 1.0926 IC C6 C4 *C5 O5 1.5099 112.84 120.00 109.77 1.4384 IC O61 C5 *C6 O62 1.4163 111.44 180.00 108.72 1.0943 IC O5 C1 C2 C3 1.4059 111.32 53.56 110.04 1.5167 IC C1 C2 C3 C4 1.5218 110.04 -54.55 110.08 1.5102 IC C2 C3 C4 C5 1.5167 110.08 57.15 108.83 1.5171 IC C3 C4 C5 O5 1.5102 108.83 -58.25 109.77 1.4384 IC C4 C5 O5 C1 1.5171 109.77 59.83 114.27 1.4059 IC C5 O5 C1 C2 1.4384 114.27 -57.30 111.32 1.5218 IC C4 C5 C6 O61 1.5171 112.84 -120.00 111.44 1.4163 IC O5 C1 O1 HO1 1.4059 113.00 67.18 108.04 0.9634 IC C1 C2 O2 HO2 1.5218 111.74 -44.11 105.37 0.9665 IC C2 C3 O3 HO3 1.5167 111.19 -51.80 106.26 0.9641 IC C3 C4 O4 HO4 1.5102 111.43 47.58 105.89 0.9645 PATC FIRS NONE LAST NONE RESI AIDOA -1.000 ! alpha-L-iduronic acid ! GROU ! ATOM C1 CC3162 0.340 ! H5 ATOM H1 HCA1 0.090 ! | ATOM O1 OC311 -0.650 ! C5---O5 ATOM HO1 HCP1 0.420 ! H4 /| \ O1-HO1 ATOM C5 CC3163 0.110 ! \ / C6 HO3 \ / ATOM H5 HCA1 0.090 ! C4 / C1 ATOM O5 OC3C61 -0.400 ! / \ O3 H2 / \ GROU ! HO4-O4 \| | / H1 ATOM C2 CC3161 0.140 ! C3---C2 ATOM H2 HCA1 0.090 ! | | ATOM O2 OC311 -0.650 ! H3 O2-HO2 ATOM HO2 HCP1 0.420 ! GROU ! n.b.: O61 and O62 are attached to C6 ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! | ATOM O3 OC311 -0.650 ! O62=C6 ATOM HO3 HCP1 0.420 ! | GROU ! O61(-) ATOM C4 CC3161 0.140 ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC2O2 0.520 ! ATOM O61 OC2D2 -0.760 ! ATOM O62 OC2D2 -0.760 ! ! BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 O61 BOND C6 O62 C5 O5 IMPR C6 C5 O62 O61 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O1 C2 *C1 H1 1.4115 105.82 120.26 110.81 1.0905 IC O1 O5 *C1 C2 1.4115 113.00 118.92 111.32 1.5218 IC O2 C3 *C2 H2 1.4190 108.02 -120.00 108.77 1.0892 IC O2 C1 *C2 C3 1.4190 111.74 -120.00 110.04 1.5167 IC O3 C4 *C3 H3 1.4198 108.29 120.00 108.28 1.0957 IC O3 C2 *C3 C4 1.4198 111.19 120.00 110.08 1.5102 IC O4 C5 *C4 H4 1.4163 108.82 -120.00 109.07 1.0972 IC O4 C3 *C4 C5 1.4163 111.43 -120.00 108.83 1.5171 IC C6 O5 *C5 H5 1.5099 105.42 -117.88 109.66 1.0926 IC C6 C4 *C5 O5 1.5099 112.84 -117.26 109.77 1.4384 IC O61 C5 *C6 O62 1.4163 111.44 180.00 108.72 1.0943 IC O5 C1 C2 C3 1.4059 111.32 -53.56 110.04 1.5167 IC C1 C2 C3 C4 1.5218 110.04 54.55 110.08 1.5102 IC C2 C3 C4 C5 1.5167 110.08 -57.15 108.83 1.5171 IC C3 C4 C5 O5 1.5102 108.83 58.25 109.77 1.4384 IC C4 C5 O5 C1 1.5171 109.77 -59.84 114.27 1.4059 IC C5 O5 C1 C2 1.4384 114.27 57.30 111.32 1.5218 IC C4 C5 C6 O61 1.5171 112.84 120.00 111.44 1.4163 IC O5 C1 O1 HO1 1.4059 113.00 -60.00 108.04 0.9634 IC C1 C2 O2 HO2 1.5218 111.74 60.00 105.37 0.9665 IC C2 C3 O3 HO3 1.5167 111.19 60.00 106.26 0.9641 IC C3 C4 O4 HO4 1.5102 111.43 -60.00 105.89 0.9645 PATC FIRS NONE LAST NONE RESI BIDOA -1.000 ! beta-L-iduronic acid ! GROU ! ATOM C1 CC3162 0.340 ! H5 ATOM H1 HCA1 0.090 ! | ATOM O1 OC311 -0.650 ! C5---O5 ATOM HO1 HCP1 0.420 ! H4 /| \ H1 ATOM C5 CC3163 0.110 ! \ / C6 HO3 \ / ATOM H5 HCA1 0.090 ! C4 / C1 ATOM O5 OC3C61 -0.400 ! / \ O3 H2 / \ GROU ! HO4-O4 \| | / O1-HO1 ATOM C2 CC3161 0.140 ! C3---C2 ATOM H2 HCA1 0.090 ! | | ATOM O2 OC311 -0.650 ! H3 O2-HO2 ATOM HO2 HCP1 0.420 ! GROU ! n.b.: O61 and O62 are attached to C6 ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! | ATOM O3 OC311 -0.650 ! O62=C6 ATOM HO3 HCP1 0.420 ! | GROU ! O61(-) ATOM C4 CC3161 0.140 ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC2O2 0.520 ! ATOM O61 OC2D2 -0.760 ! ATOM O62 OC2D2 -0.760 ! ! BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 O61 BOND C6 O62 C5 O5 IMPR C6 C5 O62 O61 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O1 C2 *C1 H1 1.4115 105.82 -120.26 110.81 1.0905 IC O1 O5 *C1 C2 1.4115 113.00 -118.92 111.32 1.5218 IC O2 C3 *C2 H2 1.4190 108.02 -120.00 108.77 1.0892 IC O2 C1 *C2 C3 1.4190 111.74 -120.00 110.04 1.5167 IC O3 C4 *C3 H3 1.4198 108.29 120.00 108.28 1.0957 IC O3 C2 *C3 C4 1.4198 111.19 120.00 110.08 1.5102 IC O4 C5 *C4 H4 1.4163 108.82 -120.00 109.07 1.0972 IC O4 C3 *C4 C5 1.4163 111.43 -120.00 108.83 1.5171 IC C6 O5 *C5 H5 1.5099 105.42 -117.88 109.66 1.0926 IC C6 C4 *C5 O5 1.5099 112.84 -117.26 109.77 1.4384 IC O61 C5 *C6 O62 1.4163 111.44 180.00 108.72 1.0943 IC O5 C1 C2 C3 1.4059 111.32 -53.56 110.04 1.5167 IC C1 C2 C3 C4 1.5218 110.04 54.55 110.08 1.5102 IC C2 C3 C4 C5 1.5167 110.08 -57.15 108.83 1.5171 IC C3 C4 C5 O5 1.5102 108.83 58.25 109.77 1.4384 IC C4 C5 O5 C1 1.5171 109.77 -59.84 114.27 1.4059 IC C5 O5 C1 C2 1.4384 114.27 57.30 111.32 1.5218 IC C4 C5 C6 O61 1.5171 112.84 120.00 111.44 1.4163 IC O5 C1 O1 HO1 1.4059 113.00 -60.00 108.04 0.9634 IC C1 C2 O2 HO2 1.5218 111.74 60.00 105.37 0.9665 IC C2 C3 O3 HO3 1.5167 111.19 60.00 106.26 0.9641 IC C3 C4 O4 HO4 1.5102 111.43 -60.00 105.89 0.9645 PATC FIRS NONE LAST NONE RESI AGLCNA 0.000 ! 2-acetyl-2-deoxy-alpha-D-glucosamine ! (alpha N-acetylglucosamine or GlcNAc) GROU ! ATOM C1 CC3162 0.340 ! O6-HO6 ATOM H1 HCA1 0.090 ! | ATOM O1 OC311 -0.650 ! H61-C6-H62 ATOM HO1 HCP1 0.420 ! | ATOM C5 CC3163 0.110 ! H5-C5---O5 ATOM H5 HCA1 0.090 ! H4 / \ H1 ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / GROU ! C4 | C1 ATOM C2 CC3161 0.070 ! / \ O3 H2 / \ ATOM H2 HCA1 0.090 ! HO4-O4 \| | / O1-HO1 ATOM N NC2D1 -0.470 ! C3---C2 ATOM HN HCP1 0.310 ! | | GROU ! H3 N-HN ATOM C CC2O1 0.510 ! / ATOM O OC2D1 -0.510 ! O=C HT1 GROU ! \ / ATOM CT CC331 -0.270 ! HT2-CT ATOM HT1 HCA3 0.090 ! \ ATOM HT2 HCA3 0.090 ! HT3 ATOM HT3 HCA3 0.090 ! GROU ! ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ! ATOM C4 CC3161 0.140 ! ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC321 0.050 ATOM H61 HCA2 0.090 ATOM H62 HCA2 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 BOND C2 H2 C2 N N HN C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 O6 O6 HO6 C5 O5 N C BOND C O C CT CT HT1 CT HT2 CT HT3 IMPR C CT N O IMPR N C C2 HN ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O1 C2 *C1 H1 1.4115 105.82 -120.26 110.81 1.0905 IC O1 O5 *C1 C2 1.4115 113.00 -118.92 111.32 1.5218 IC N C3 *C2 H2 1.4190 110.99 -116.97 108.77 1.0892 IC N C1 *C2 C3 1.4190 111.74 -123.77 110.04 1.5167 IC O3 C4 *C3 H3 1.4198 107.51 119.38 108.28 1.0957 IC O3 C2 *C3 C4 1.4198 111.19 119.03 110.08 1.5102 IC O4 C5 *C4 H4 1.4163 107.94 -120.61 109.07 1.0972 IC O4 C3 *C4 C5 1.4163 111.43 -118.91 108.83 1.5171 IC C6 O5 *C5 H5 1.5099 105.42 117.88 109.66 1.0926 IC C6 C4 *C5 O5 1.5099 112.84 117.26 109.77 1.4384 IC O6 H62 *C6 H61 1.4163 111.41 -118.10 108.62 1.0873 IC O6 C5 *C6 H62 1.4163 111.44 -123.18 108.72 1.0943 IC O5 C1 C2 C3 1.4059 111.32 53.56 110.04 1.5167 IC C1 C2 C3 C4 1.5218 110.04 -54.55 110.08 1.5102 IC C2 C3 C4 C5 1.5167 110.08 57.15 108.83 1.5171 IC C3 C4 C5 O5 1.5102 108.83 -58.25 109.77 1.4384 IC C4 C5 O5 C1 1.5171 109.77 59.83 114.27 1.4059 IC C5 O5 C1 C2 1.4384 114.27 -57.30 111.32 1.5218 IC C4 C5 C6 O6 1.5171 112.84 -179.74 111.44 1.4163 IC O5 C1 O1 HO1 1.4059 113.00 67.18 108.04 0.9634 IC C1 C2 N HN 1.5218 111.74 -44.11 105.37 0.9665 IC C2 C3 O3 HO3 1.5167 111.19 -51.80 106.26 0.9641 IC C3 C4 O4 HO4 1.5102 111.43 47.58 105.89 0.9645 IC C5 C6 O6 HO6 1.5099 111.44 -54.79 105.51 0.9630 IC C N C2 C3 1.0000 120.00 -60.00 120.00 1.0000 IC C C2 *N HN 1.0000 120.00 180.00 120.00 1.0000 IC CT C N C2 1.0000 120.00 180.00 120.00 1.0000 IC N CT *C O 1.0000 120.00 180.00 120.00 1.0000 IC O C CT HT1 1.0000 120.00 180.00 120.00 1.0000 IC O C CT HT2 1.0000 120.00 60.00 120.00 1.0000 IC O C CT HT3 1.0000 120.00 -60.00 120.00 1.0000 PATC FIRS NONE LAST NONE RESI BGLCNA 0.000 ! 2-acetyl-2-deoxy-beta-D-glucosamine ! (beta N-acetylglucosamine or GlcNAc) GROU ! ATOM C1 CC3162 0.340 ! O6-HO6 ATOM H1 HCA1 0.090 ! | ATOM O1 OC311 -0.650 ! H61-C6-H62 ATOM HO1 HCP1 0.420 ! | ATOM C5 CC3163 0.110 ! H5-C5---O5 ATOM H5 HCA1 0.090 ! H4 / \ O1-HO1 ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / GROU ! C4 | C1 ATOM C2 CC3161 0.070 ! / \ O3 H2 / \ ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1 ATOM N NC2D1 -0.470 ! C3---C2 ATOM HN HCP1 0.310 ! | | GROU ! H3 N-HN ATOM C CC2O1 0.510 ! / ATOM O OC2D1 -0.510 ! O=C HT1 GROU ! \ / ATOM CT CC331 -0.270 ! HT2-CT ATOM HT1 HCA3 0.090 ! \ ATOM HT2 HCA3 0.090 ! HT3 ATOM HT3 HCA3 0.090 ! GROU ! ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ! ATOM C4 CC3161 0.140 ! ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC321 0.050 ATOM H61 HCA2 0.090 ATOM H62 HCA2 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 BOND C2 H2 C2 N N HN C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 O6 O6 HO6 C5 O5 N C BOND C O C CT CT HT1 CT HT2 CT HT3 IMPR C CT N O IMPR N C C2 HN ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O1 C2 *C1 H1 1.3949 109.50 118.29 110.11 1.1152 IC O1 O5 *C1 C2 1.3949 110.13 120.34 109.32 1.5156 IC N C3 *C2 H2 1.4607 113.70 -119.19 107.08 1.1227 IC N C1 *C2 C3 1.4607 112.62 -127.32 109.20 1.5149 IC O3 C4 *C3 H3 1.4246 110.45 117.60 108.58 1.1171 IC O3 C2 *C3 C4 1.4246 111.13 123.24 110.86 1.5168 IC O4 C5 *C4 H4 1.4204 110.47 -117.94 108.07 1.1172 IC O4 C3 *C4 C5 1.4204 110.88 -123.03 110.79 1.5206 IC C6 O5 *C5 H5 1.5134 108.06 117.57 109.86 1.1171 IC C6 C4 *C5 O5 1.5134 113.35 119.99 108.45 1.4386 IC O6 H62 *C6 H61 1.4280 109.26 -117.58 107.87 1.1141 IC O6 C5 *C6 H62 1.4280 111.18 -121.26 110.14 1.1132 IC O5 C1 C2 C3 1.4220 109.32 58.90 109.20 1.5149 IC C1 C2 C3 C4 1.5156 109.20 -52.68 110.86 1.5168 IC C2 C3 C4 C5 1.5149 110.86 52.13 110.79 1.5206 IC C3 C4 C5 O5 1.5168 110.79 -56.10 108.45 1.4386 IC C4 C5 O5 C1 1.5206 108.45 64.09 111.47 1.4220 IC C5 O5 C1 C2 1.4386 111.47 -66.18 109.32 1.5156 IC C4 C5 C6 O6 1.5206 113.35 -179.21 111.18 1.4280 IC O5 C1 O1 HO1 1.4220 110.13 53.79 107.03 0.9601 IC C1 C2 N HN 1.5156 112.62 -21.73 117.18 0.9940 IC C2 C3 O3 HO3 1.5149 111.13 0.20 109.43 0.9762 IC C3 C4 O4 HO4 1.5168 110.88 45.93 106.90 0.9672 IC C5 C6 O6 HO6 1.5134 111.18 -58.35 108.74 0.9641 IC C N C2 C3 1.3365 123.04 -84.98 113.70 1.5149 IC C C2 *N HN 1.3365 123.04 -171.85 117.18 0.9940 IC CT C N C2 1.4798 117.02 -173.18 123.04 1.4607 IC N CT *C O 1.3365 117.02 178.97 121.63 1.2235 IC O C CT HT1 1.2235 121.63 116.39 110.28 1.1105 IC O C CT HT2 1.2235 121.63 -3.06 109.29 1.1121 IC O C CT HT3 1.2235 121.63 -122.59 110.33 1.1105 PATC FIRS NONE LAST NONE RESI BGLCN0 0.000 ! 2-acetyl-2-deoxy-beta-D-glucosamine ! (beta N-acetylglucosamine or GlcNAc) ! with alchemical 0 partial charges on CONH GROU ! ATOM C1 CC3162 0.340 ! O6-HO6 ATOM H1 HCA1 0.090 ! | ATOM O1 OC311 -0.650 ! H61-C6-H62 ATOM HO1 HCP1 0.420 ! | ATOM C5 CC3163 0.110 ! H5-C5---O5 ATOM H5 HCA1 0.090 ! H4 / \ O1-HO1 ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / GROU ! C4 | C1 ATOM C2 CC3161 -0.090 ! / \ O3 H2 / \ ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1 ATOM N NC2D1 0.0 ! C3---C2 ATOM HN HCP1 0.0 ! | | GROU ! H3 N-HN ATOM C CC2O1 0.0 ! / ATOM O OC2D1 0.0 ! O=C HT1 GROU ! \ / ATOM CT CC331 -0.270 ! HT2-CT ATOM HT1 HCA3 0.090 ! \ ATOM HT2 HCA3 0.090 ! HT3 ATOM HT3 HCA3 0.090 ! GROU ! ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ! ATOM C4 CC3161 0.140 ! ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC321 0.050 ATOM H61 HCA2 0.090 ATOM H62 HCA2 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 BOND C2 H2 C2 N N HN C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 O6 O6 HO6 C5 O5 N C BOND C O C CT CT HT1 CT HT2 CT HT3 IMPR C CT N O IMPR N C C2 HN ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O1 C2 *C1 H1 1.3949 109.50 118.29 110.11 1.1152 IC O1 O5 *C1 C2 1.3949 110.13 120.34 109.32 1.5156 IC N C3 *C2 H2 1.4607 113.70 -119.19 107.08 1.1227 IC N C1 *C2 C3 1.4607 112.62 -127.32 109.20 1.5149 IC O3 C4 *C3 H3 1.4246 110.45 117.60 108.58 1.1171 IC O3 C2 *C3 C4 1.4246 111.13 123.24 110.86 1.5168 IC O4 C5 *C4 H4 1.4204 110.47 -117.94 108.07 1.1172 IC O4 C3 *C4 C5 1.4204 110.88 -123.03 110.79 1.5206 IC C6 O5 *C5 H5 1.5134 108.06 117.57 109.86 1.1171 IC C6 C4 *C5 O5 1.5134 113.35 119.99 108.45 1.4386 IC O6 H62 *C6 H61 1.4280 109.26 -117.58 107.87 1.1141 IC O6 C5 *C6 H62 1.4280 111.18 -121.26 110.14 1.1132 IC O5 C1 C2 C3 1.4220 109.32 58.90 109.20 1.5149 IC C1 C2 C3 C4 1.5156 109.20 -52.68 110.86 1.5168 IC C2 C3 C4 C5 1.5149 110.86 52.13 110.79 1.5206 IC C3 C4 C5 O5 1.5168 110.79 -56.10 108.45 1.4386 IC C4 C5 O5 C1 1.5206 108.45 64.09 111.47 1.4220 IC C5 O5 C1 C2 1.4386 111.47 -66.18 109.32 1.5156 IC C4 C5 C6 O6 1.5206 113.35 -179.21 111.18 1.4280 IC O5 C1 O1 HO1 1.4220 110.13 53.79 107.03 0.9601 IC C1 C2 N HN 1.5156 112.62 -21.73 117.18 0.9940 IC C2 C3 O3 HO3 1.5149 111.13 0.20 109.43 0.9762 IC C3 C4 O4 HO4 1.5168 110.88 45.93 106.90 0.9672 IC C5 C6 O6 HO6 1.5134 111.18 -58.35 108.74 0.9641 IC C N C2 C3 1.3365 123.04 -84.98 113.70 1.5149 IC C C2 *N HN 1.3365 123.04 -171.85 117.18 0.9940 IC CT C N C2 1.4798 117.02 -173.18 123.04 1.4607 IC N CT *C O 1.3365 117.02 178.97 121.63 1.2235 IC O C CT HT1 1.2235 121.63 116.39 110.28 1.1105 IC O C CT HT2 1.2235 121.63 -3.06 109.29 1.1121 IC O C CT HT3 1.2235 121.63 -122.59 110.33 1.1105 PATC FIRS NONE LAST NONE RESI AGALNA 0.000 ! 2-acetyl-2-deoxy-alpha-D-galactosamine ! (alpha N-acetylgalactosamine or GalNAc) GROU ! ATOM C1 CC3162 0.340 ! O6-HO6 ATOM H1 HCA1 0.090 ! | ATOM O1 OC311 -0.650 ! H61-C6-H62 ATOM HO1 HCP1 0.420 ! | ATOM C5 CC3163 0.110 ! H5-C5---O5 ATOM H5 HCA1 0.090 ! HO4-O4 / \ H1 ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / GROU ! C4 | C1 ATOM C2 CC3161 0.070 ! / \ O3 H2 / \ ATOM H2 HCA1 0.090 ! H4 \| | / O1-HO1 ATOM N NC2D1 -0.470 ! C3---C2 ATOM HN HCP1 0.310 ! | | GROU ! H3 N-HN ATOM C CC2O1 0.510 ! / ATOM O OC2D1 -0.510 ! O=C HT1 GROU ! \ / ATOM CT CC331 -0.270 ! HT2-CT ATOM HT1 HCA3 0.090 ! \ ATOM HT2 HCA3 0.090 ! HT3 ATOM HT3 HCA3 0.090 ! GROU ! ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ! ATOM C4 CC3161 0.140 ! ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC321 0.050 ATOM H61 HCA2 0.090 ATOM H62 HCA2 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 BOND C2 H2 C2 N N HN C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 O6 O6 HO6 C5 O5 N C BOND C O C CT CT HT1 CT HT2 CT HT3 IMPR C CT N O IMPR N C C2 HN ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O1 C2 *C1 H1 1.4006 109.41 -118.16 109.00 1.1146 IC O1 O5 *C1 C2 1.4006 112.45 -122.23 110.03 1.5235 IC N C3 *C2 H2 1.4542 111.59 -115.73 107.43 1.1188 IC N C1 *C2 C3 1.4542 115.05 -126.93 109.87 1.5127 IC O3 C4 *C3 H3 1.4221 111.39 117.56 108.59 1.1168 IC O3 C2 *C3 C4 1.4221 110.78 124.12 110.75 1.5146 IC O4 C5 *C4 H4 1.4265 110.79 117.97 108.77 1.1167 IC O4 C3 *C4 C5 1.4265 111.93 123.14 109.33 1.5203 IC C6 O5 *C5 H5 1.5146 108.49 117.15 110.05 1.1177 IC C6 C4 *C5 O5 1.5146 113.21 121.21 109.51 1.4431 IC O6 H62 *C6 H61 1.4272 109.21 -117.35 107.74 1.1138 IC O6 C5 *C6 H62 1.4272 111.21 -121.61 110.72 1.1131 IC O5 C1 C2 C3 1.4328 110.03 55.96 109.87 1.5127 IC C1 C2 C3 C4 1.5235 109.87 -54.38 110.75 1.5146 IC C2 C3 C4 C5 1.5127 110.75 55.35 109.33 1.5203 IC C3 C4 C5 O5 1.5146 109.33 -57.71 109.51 1.4431 IC C4 C5 O5 C1 1.5203 109.51 61.91 112.69 1.4328 IC C5 O5 C1 C2 1.4431 112.69 -60.89 110.03 1.5235 IC C4 C5 C6 O6 1.5203 113.21 -172.44 111.21 1.4272 IC O5 C1 O1 HO1 1.4328 112.45 72.07 107.32 0.9601 IC C1 C2 N HN 1.5235 115.05 -118.24 115.62 0.9937 IC C2 C3 O3 HO3 1.5127 110.78 86.08 107.29 0.9662 IC C3 C4 O4 HO4 1.5146 111.93 81.54 108.79 0.9647 IC C5 C6 O6 HO6 1.5146 111.21 -63.87 109.07 0.9637 IC C N C2 C3 1.3354 123.56 -169.15 111.59 1.5127 IC C C2 *N HN 1.3354 123.56 176.96 115.62 0.9937 IC CT C N C2 1.4804 116.54 179.29 123.56 1.4542 IC N CT *C O 1.3354 116.54 179.78 121.19 1.2233 IC O C CT HT1 1.2233 121.19 119.84 110.19 1.1104 IC O C CT HT2 1.2233 121.19 0.28 109.29 1.1117 IC O C CT HT3 1.2233 121.19 -119.29 110.17 1.1104 PATC FIRS NONE LAST NONE RESI BGALNA 0.000 ! 2-acetyl-2-deoxy-beta-D-galactosamine ! (beta N-acetylgalactosamine or GalNAc) GROU ! ATOM C1 CC3162 0.340 ! O6-HO6 ATOM H1 HCA1 0.090 ! | ATOM O1 OC311 -0.650 ! H61-C6-H62 ATOM HO1 HCP1 0.420 ! | ATOM C5 CC3163 0.110 ! H5-C5---O5 ATOM H5 HCA1 0.090 ! HO4-O4 / \ O1-HO1 ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / GROU ! C4 | C1 ATOM C2 CC3161 0.070 ! / \ O3 H2 / \ ATOM H2 HCA1 0.090 ! H4 \| | / H1 ATOM N NC2D1 -0.470 ! C3---C2 ATOM HN HCP1 0.310 ! | | GROU ! H3 N-HN ATOM C CC2O1 0.510 ! / ATOM O OC2D1 -0.510 ! O=C HT1 GROU ! \ / ATOM CT CC331 -0.270 ! HT2-CT ATOM HT1 HCA3 0.090 ! \ ATOM HT2 HCA3 0.090 ! HT3 ATOM HT3 HCA3 0.090 ! GROU ! ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ! ATOM C4 CC3161 0.140 ! ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC321 0.050 ATOM H61 HCA2 0.090 ATOM H62 HCA2 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 BOND C2 H2 C2 N N HN C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 O6 O6 HO6 C5 O5 N C BOND C O C CT CT HT1 CT HT2 CT HT3 IMPR C CT N O IMPR N C C2 HN ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O1 C2 *C1 H1 1.4006 109.41 118.16 109.00 1.1146 IC O1 O5 *C1 C2 1.4006 112.45 122.23 110.03 1.5235 IC N C3 *C2 H2 1.4542 111.59 -115.73 107.43 1.1188 IC N C1 *C2 C3 1.4542 115.05 -126.93 109.87 1.5127 IC O3 C4 *C3 H3 1.4221 111.39 117.56 108.59 1.1168 IC O3 C2 *C3 C4 1.4221 110.78 124.12 110.75 1.5146 IC O4 C5 *C4 H4 1.4265 110.79 117.97 108.77 1.1167 IC O4 C3 *C4 C5 1.4265 111.93 123.14 109.33 1.5203 IC C6 O5 *C5 H5 1.5146 108.49 117.15 110.05 1.1177 IC C6 C4 *C5 O5 1.5146 113.21 121.21 109.51 1.4431 IC O6 H62 *C6 H61 1.4272 109.21 -117.35 107.74 1.1138 IC O6 C5 *C6 H62 1.4272 111.21 -121.61 110.72 1.1131 IC O5 C1 C2 C3 1.4328 110.03 55.96 109.87 1.5127 IC C1 C2 C3 C4 1.5235 109.87 -54.38 110.75 1.5146 IC C2 C3 C4 C5 1.5127 110.75 55.35 109.33 1.5203 IC C3 C4 C5 O5 1.5146 109.33 -57.71 109.51 1.4431 IC C4 C5 O5 C1 1.5203 109.51 61.91 112.69 1.4328 IC C5 O5 C1 C2 1.4431 112.69 -60.89 110.03 1.5235 IC C4 C5 C6 O6 1.5203 113.21 -172.44 111.21 1.4272 IC O5 C1 O1 HO1 1.4328 112.45 125.25 107.32 0.9601 IC C1 C2 N HN 1.5235 115.05 -118.24 115.62 0.9937 IC C2 C3 O3 HO3 1.5127 110.78 86.08 107.29 0.9662 IC C3 C4 O4 HO4 1.5146 111.93 81.54 108.79 0.9647 IC C5 C6 O6 HO6 1.5146 111.21 -63.87 109.07 0.9637 IC C N C2 C3 1.3354 123.56 -169.15 111.59 1.5127 IC C C2 *N HN 1.3354 123.56 176.96 115.62 0.9937 IC CT C N C2 1.4804 116.54 179.29 123.56 1.4542 IC N CT *C O 1.3354 116.54 179.78 121.19 1.2233 IC O C CT HT1 1.2233 121.19 119.84 110.19 1.1104 IC O C CT HT2 1.2233 121.19 0.28 109.29 1.1117 IC O C CT HT3 1.2233 121.19 -119.29 110.17 1.1104 PATC FIRS NONE LAST NONE RESI ANE5AC -1.000 ! alpha-Neu5Ac (N-acetyl-alpha-D-neuraminic acid) GROU ! ATOM C1 CC2O2 0.300 ! ATOM O11 OC2D2 -0.600 ! ATOM O12 OC2D2 -0.600 ! ATOM C2 CC3062 0.330 ! ATOM O2 OC311 -0.650 ! H6 ATOM HO2 HCP1 0.420 ! HT2 HT1 HN | O12 (-) ATOM C6 CC3163 0.110 ! \ | | C6---O6 | ATOM H6 HCA1 0.090 ! HT3- CT N /| \ C1=O11 ATOM O6 OC3C61 -0.400 ! \ / \ / R \ / GROU ! C C5 C2 ATOM C3 CC3261 -0.180 ! // / \ H4 H31/ \ ATOM H31 HCA2 0.090 ! O H5 \| | / O2-HO2 ATOM H32 HCA2 0.090 ! C4---C3 GROU ! | | ATOM C4 CC3161 0.140 ! HO4-O4 H32 ATOM H4 HCA1 0.090 ! ATOM O4 OC311 -0.650 ! | ATOM HO4 HCP1 0.420 ! R = H7-C7-O7-HO7 (Fischer projection) GROU ! | ATOM C5 CC3161 0.070 ! H8-C8-O8-HO8 ATOM H5 HCA1 0.090 ! | ATOM N NC2D1 -0.470 ! H91-C9-O9-HO9 ATOM HN HCP1 0.310 ! | GROU ! H92 ATOM C CC2O1 0.510 ! ATOM O OC2D1 -0.510 ! GROU ! ATOM CT CC331 -0.270 ! ATOM HT1 HCA3 0.090 ! ATOM HT2 HCA3 0.090 ! ATOM HT3 HCA3 0.090 ! GROU ! ATOM C7 CC312 0.14 ! ATOM H7 HCA1 0.09 ! ATOM O7 OC311 -0.65 ! ATOM HO7 HCP1 0.42 ! GROU ! ATOM C8 CC312 0.14 ! ATOM H8 HCA1 0.09 ! ATOM O8 OC311 -0.65 ! ATOM HO8 HCP1 0.42 ! GROU ! ATOM C9 CC322 0.05 ! ATOM H91 HCA2 0.09 ! ATOM H92 HCA2 0.09 ! ATOM O9 OC311 -0.65 ! ATOM HO9 HCP1 0.42 ! ! BOND C1 O11 C1 O12 BOND C2 O2 C2 C1 O2 HO2 C2 O6 C2 C3 BOND C3 H31 C3 H32 C3 C4 C4 H4 BOND C4 O4 O4 HO4 C4 C5 C5 H5 C5 N BOND N HN N C C O BOND C CT CT HT1 CT HT2 CT HT3 BOND C5 C6 C6 H6 C6 C7 C7 O7 BOND C7 H7 C6 O6 O7 HO7 BOND C7 C8 C8 H8 C8 O8 O8 HO8 BOND C8 C9 C9 H91 C9 H92 C9 O9 O9 HO9 IMPR C CT N O IMPR N C C5 HN IMPR C1 C2 O12 O11 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC C3 C2 C1 O11 1.5332 115.08 127.85 118.90 1.2820 IC O11 C2 *C1 O12 1.2820 118.90 -169.86 118.69 1.2783 IC C1 O6 *C2 O2 1.5873 111.40 -119.25 95.89 1.4562 IC C1 C3 *C2 O6 1.5873 115.08 -128.11 111.50 1.3586 IC O2 C3 *C2 C1 1.4562 106.83 -128.34 115.08 1.5873 IC O2 O6 *C2 C3 1.4562 95.89 -110.70 111.50 1.5332 IC H32 C4 *C3 H31 1.1226 116.01 -129.75 106.47 1.1243 IC H32 C2 *C3 C4 1.1226 100.88 -123.87 111.72 1.4993 IC O4 C5 *C4 H4 1.4174 113.48 -116.68 104.84 1.1566 IC O4 C3 *C4 C5 1.4174 108.73 -124.65 109.75 1.5196 IC N C6 *C5 H5 1.4631 118.23 117.11 99.10 1.1160 IC N C4 *C5 C6 1.4631 109.06 135.62 115.11 1.5738 IC C7 O6 *C6 H6 1.5481 106.77 -114.68 102.14 1.1151 IC C7 C5 *C6 O6 1.5481 115.83 -118.93 107.06 1.4656 IC O7 C6 *C7 H7 1.4154 107.73 111.23 109.47 1.0540 IC O6 C2 C3 C4 1.3586 111.50 -55.13 111.72 1.4993 IC C2 C3 C4 C5 1.5332 111.72 51.36 109.75 1.5196 IC C3 C4 C5 C6 1.4993 109.75 -49.56 115.11 1.5738 IC C4 C5 C6 O6 1.5196 115.11 46.38 107.06 1.4656 IC C5 C6 O6 C2 1.5738 107.06 -51.86 119.33 1.3586 IC C6 O6 C2 C3 1.4656 119.33 57.53 111.50 1.5332 IC C5 C6 C7 O7 1.5738 115.83 -165.72 107.73 1.4154 IC O6 C2 O2 HO2 1.3586 95.89 117.77 102.20 1.0031 IC C3 C4 O4 HO4 1.4993 108.73 -23.17 106.80 0.9484 IC C4 C5 N HN 1.5196 109.06 -64.34 114.94 1.0352 IC C6 C7 O7 HO7 1.5481 107.73 11.90 109.66 0.9682 IC C5 C6 C7 C8 1.5738 115.83 71.52 121.29 1.5518 IC C6 C7 C8 C9 1.5481 121.29 162.62 114.25 1.5144 IC O8 C9 *C8 C7 1.4615 103.93 122.46 114.25 1.5518 IC O8 C8 C9 O9 1.4615 103.93 66.22 110.46 1.4595 IC O8 C9 *C8 H8 1.4615 103.93 -118.33 109.54 1.1365 IC C9 C8 O8 HO8 1.5144 103.93 -121.82 108.98 0.9926 IC O9 C8 *C9 H91 1.4595 110.46 120.73 111.11 1.0852 IC O9 C8 *C9 H92 1.4595 110.46 -116.97 113.31 1.0924 IC C8 C9 O9 HO9 1.5144 110.46 -46.25 102.96 0.9306 IC C N C5 C6 1.3423 128.82 -42.25 118.23 1.5738 IC C C5 *N HN 1.3423 128.82 -156.13 114.94 1.0352 IC CT C N C5 1.5224 116.69 -175.16 128.82 1.4631 IC N CT *C O 1.3423 116.69 171.36 120.91 1.2175 IC O C CT HT1 1.2175 120.91 -94.56 112.22 1.1162 IC O C CT HT2 1.2175 120.91 153.01 105.52 1.0865 IC O C CT HT3 1.2175 120.91 26.75 116.77 1.0960 PATC FIRS NONE LAST NONE RESI BNE5AC -1.000 ! beta-Neu5Ac (N-acetyl-alpha-D-neuraminic acid) GROU ! ATOM C1 CC2O2 0.300 ! ATOM O11 OC2D2 -0.600 ! ATOM O12 OC2D2 -0.600 ! ATOM C2 CC3062 0.330 ! ATOM O2 OC311 -0.650 ! H6 ATOM HO2 HCP1 0.420 ! HT2 HT1 HN | ATOM C6 CC3163 0.110 ! \ | | C6---O6 ATOM H6 HCA1 0.090 ! HT3- CT N /| \ O2-HO2 ATOM O6 OC3C61 -0.400 ! \ / \ / R \ / GROU ! C C5 C2 ATOM C3 CC3261 -0.180 ! // / \ H4 H31/ \ ATOM H31 HCA2 0.090 ! O H5 \| | / C1=O11 ATOM H32 HCA2 0.090 ! C4---C3 | GROU ! | | O12 (-) ATOM C4 CC3161 0.140 ! HO4-O4 H32 ATOM H4 HCA1 0.090 ! ATOM O4 OC311 -0.650 ! | ATOM HO4 HCP1 0.420 ! R = H7-C7-O7-HO7 (Fischer projection) GROU ! | ATOM C5 CC3161 0.070 ! H8-C8-O8-HO8 ATOM H5 HCA1 0.090 ! | ATOM N NC2D1 -0.470 ! H91-C9-O9-HO9 ATOM HN HCP1 0.310 ! | GROU ! H92 ATOM C CC2O1 0.510 ! ATOM O OC2D1 -0.510 ! GROU ! ATOM CT CC331 -0.270 ! ATOM HT1 HCA3 0.090 ! ATOM HT2 HCA3 0.090 ! ATOM HT3 HCA3 0.090 ! GROU ! ATOM C7 CC312 0.14 ! ATOM H7 HCA1 0.09 ! ATOM O7 OC311 -0.65 ! ATOM HO7 HCP1 0.42 ! GROU ! ATOM C8 CC312 0.14 ! ATOM H8 HCA1 0.09 ! ATOM O8 OC311 -0.65 ! ATOM HO8 HCP1 0.42 ! GROU ! ATOM C9 CC322 0.05 ! ATOM H91 HCA2 0.09 ! ATOM H92 HCA2 0.09 ! ATOM O9 OC311 -0.65 ! ATOM HO9 HCP1 0.42 ! ! BOND C1 O11 C1 O12 BOND C2 O2 C2 C1 O2 HO2 C2 O6 C2 C3 BOND C3 H31 C3 H32 C3 C4 C4 H4 BOND C4 O4 O4 HO4 C4 C5 C5 H5 C5 N BOND N HN N C C O BOND C CT CT HT1 CT HT2 CT HT3 BOND C5 C6 C6 H6 C6 C7 C7 O7 BOND C7 H7 C6 O6 O7 HO7 BOND C7 C8 C8 H8 C8 O8 O8 HO8 BOND C8 C9 C9 H91 C9 H92 C9 O9 O9 HO9 IMPR C CT N O IMPR N C C5 HN IMPR C1 C2 O12 O11 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC C3 C2 C1 O11 1.5619 111.05 72.33 119.02 1.2616 IC O11 C2 *C1 O12 1.2616 119.02 -169.14 121.11 1.2984 IC C1 O6 *C2 O2 1.5186 109.23 124.03 109.17 1.4161 IC C1 C3 *C2 O6 1.5186 111.05 118.74 106.37 1.4582 IC O2 C3 *C2 C1 1.4161 107.78 124.29 111.05 1.5186 IC O2 O6 *C2 C3 1.4161 109.17 116.04 106.37 1.5619 IC H32 C4 *C3 H31 1.1518 105.79 -113.53 113.61 1.0664 IC H32 C2 *C3 C4 1.1518 107.90 -115.20 110.46 1.5015 IC O4 C5 *C4 H4 1.4388 112.26 -110.36 104.46 1.0747 IC O4 C3 *C4 C5 1.4388 108.53 -127.63 116.23 1.5290 IC N C6 *C5 H5 1.4945 116.86 114.37 105.31 1.1203 IC N C4 *C5 C6 1.4945 114.54 134.26 110.25 1.5662 IC C7 O6 *C6 H6 1.5469 98.17 -114.48 110.29 1.1144 IC C7 C5 *C6 O6 1.5469 117.84 -112.88 112.18 1.4591 IC O7 C6 *C7 H7 1.4547 112.17 115.43 107.29 1.0967 IC O6 C2 C3 C4 1.4582 106.37 -56.29 110.46 1.5015 IC C2 C3 C4 C5 1.5619 110.46 54.01 116.23 1.5290 IC C3 C4 C5 C6 1.5015 116.23 -45.40 110.25 1.5662 IC C4 C5 C6 O6 1.5290 110.25 41.71 112.18 1.4591 IC C5 C6 O6 C2 1.5662 112.18 -53.68 118.46 1.4582 IC C6 O6 C2 C3 1.4591 118.46 59.57 106.37 1.5619 IC C5 C6 C7 O7 1.5662 117.84 -171.22 112.17 1.4547 IC O6 C2 O2 HO2 1.4582 109.17 -127.77 93.37 0.9583 IC C3 C4 O4 HO4 1.5015 108.53 -15.40 104.02 0.9570 IC C4 C5 N HN 1.5290 114.54 -82.41 108.18 1.0666 IC C6 C7 O7 HO7 1.5469 112.17 40.70 107.40 0.9933 IC C5 C6 C7 C8 1.5662 117.84 64.38 112.77 1.5048 IC C6 C7 C8 C9 1.5469 112.77 158.80 112.05 1.5476 IC O8 C9 *C8 C7 1.4013 101.88 119.12 112.05 1.5048 IC O8 C8 C9 O9 1.4013 101.88 51.37 111.96 1.4627 IC O8 C9 *C8 H8 1.4013 101.88 -116.00 110.59 1.1012 IC C9 C8 O8 HO8 1.5476 101.88 -15.62 104.31 0.9826 IC O9 C8 *C9 H91 1.4627 111.96 118.36 111.56 1.0985 IC O9 C8 *C9 H92 1.4627 111.96 -119.14 103.21 1.1787 IC C8 C9 O9 HO9 1.5476 111.96 169.63 111.06 0.9538 IC C N C5 C6 1.3624 132.88 -43.95 116.86 1.5662 IC C C5 *N HN 1.3624 132.88 -169.59 108.18 1.0666 IC CT C N C5 1.4906 115.06 -173.29 132.88 1.4945 IC N CT *C O 1.3624 115.06 -172.59 119.81 1.2308 IC O C CT HT1 1.2308 119.81 -48.65 108.61 1.1307 IC O C CT HT2 1.2308 119.81 -175.64 103.95 1.0804 IC O C CT HT3 1.2308 119.81 70.35 108.08 1.1250 PATC FIRS NONE LAST NONE RESI ABEQ 0.000 ! abequose, 3,6-didexoxy-alpha-D-xylo-hexose ! adapted from AGAL ! GROU ! ATOM C1 CC3162 0.340 ! H63 ATOM H1 HCA1 0.090 ! | ATOM O1 OC311 -0.650 ! H61-C6-H62 ATOM HO1 HCP1 0.420 ! | ATOM C5 CC3163 0.110 ! H5-C5---O5 ATOM H5 HCA1 0.090 ! HO4-O4 / \ H1 ATOM O5 OC3C61 -0.400 ! \ / \ / GROU ! C4 C1 ATOM C2 CC3161 0.140 ! / \H32 H2 / \ ATOM H2 HCA1 0.090 ! H4 \| | / O1-HO1 ATOM O2 OC311 -0.650 ! C3---C2 ATOM HO2 HCP1 0.420 ! | | GROU ! H31 O2-HO2 ATOM C3 CC3261 -0.180 ! ATOM H31 HCA2 0.090 ! ATOM H32 HCA2 0.090 ! GROU ATOM C4 CC3161 0.140 ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC331 -0.270 ATOM H61 HCA3 0.090 ATOM H62 HCA3 0.090 ATOM H63 HCA3 0.090 ! BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H31 BOND C3 H32 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 H63 C5 O5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O1 C2 *C1 H1 1.3865 108.93 -123.99 104.38 1.1081 IC O1 O5 *C1 C2 1.3865 108.96 -118.67 108.85 1.5226 IC O2 C3 *C2 H2 1.4411 111.34 -110.11 102.47 1.1187 IC O2 C1 *C2 C3 1.4411 115.23 -135.16 118.19 1.4969 IC H32 C4 *C3 H31 1.4266 109.02 118.09 104.61 1.1300 IC H32 C2 *C3 C4 1.4266 116.32 123.96 109.32 1.5156 IC O4 C5 *C4 H4 1.4233 107.75 119.05 111.86 1.0818 IC O4 C3 *C4 C5 1.4233 111.62 121.16 112.36 1.4931 IC C6 O5 *C5 H5 1.5325 113.82 109.66 108.87 1.1501 IC C6 C4 *C5 O5 1.5325 115.44 135.15 114.56 1.4252 IC H63 H62 *C6 H61 1.4421 111.00 -121.63 104.24 1.1078 IC H63 C5 *C6 H62 1.4421 112.98 -123.79 108.85 1.1420 IC O5 C1 C2 C3 1.4134 108.85 48.90 118.19 1.4969 IC C1 C2 C3 C4 1.5226 118.19 -46.22 109.32 1.5156 IC C2 C3 C4 C5 1.4969 109.32 44.65 112.36 1.4931 IC C3 C4 C5 O5 1.5156 112.36 -50.65 114.56 1.4252 IC C4 C5 O5 C1 1.4931 114.56 55.65 115.64 1.4134 IC C5 O5 C1 C2 1.4252 115.64 -51.39 108.85 1.5226 IC C4 C5 C6 H63 1.4931 115.44 65.25 112.98 1.4421 IC O5 C1 O1 HO1 1.4134 108.96 63.08 109.87 0.9758 IC C1 C2 O2 HO2 1.5226 115.23 -42.41 115.36 0.9113 IC C3 C4 O4 HO4 1.5156 111.62 -23.31 104.57 0.9949 PATC FIRS NONE LAST NONE RESI ARHMOA 0.000 ! 2-O-Acetyl-alpha-L-rhamnose (alpha-6-Deoxy-L-mannose) ! Can be created from rhamnose and pres or2ac GROU ! ATOM C1 CC3162 0.340 ! ATOM H1 HCA1 0.090 ! ATOM O1 OC311 -0.650 ! H5 ATOM HO1 HCP1 0.420 ! | ATOM C5 CC3163 0.110 ! C5---O5 ATOM H5 HCA1 0.090 ! HO4-O4 /| \ O1-HO1 ATOM O5 OC3C61 -0.400 ! \ / C6 \ / GROU ! C4 C1 ATOM C2 CC3161 0.170 ! / \ H3 H2 / \ ATOM H2 HCA1 0.090 ! H4 \| | / H1 ATOM O2 OC301 -0.490 ! C3---C2 ATOM CA2 CC2O5 0.900 ! | | ATOM OA2 OC2D1 -0.630 ! H31 O2 ATOM CB2 CC331 -0.310 ! | ATOM HB1 HCA3 0.090 ! CA2=OA2 ATOM HB2 HCA3 0.090 ! | ATOM HB3 HCA3 0.090 ! HB2-CB2-HB1 GROU ! | ATOM C3 CC3161 0.140 ! HB3 ATOM H3 HCA1 0.090 ! n.b.: H61, H62, and H63 are attached to C6 ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ATOM C4 CC3161 0.140 ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC331 -0.270 ATOM H61 HCA3 0.090 ATOM H62 HCA3 0.090 ATOM H63 HCA3 0.090 ! BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 BOND C2 H2 C2 O2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 H63 C5 O5 BOND O2 CA2 CA2 OA2 CA2 CB2 CB2 HB1 CB2 HB2 BOND CB2 HB3 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O1 C2 *C1 H1 1.3944 113.12 113.32 113.54 1.0931 IC O1 O5 *C1 C2 1.3944 105.17 121.89 109.59 1.4844 IC O2 C3 *C2 H2 1.4612 106.71 -126.02 112.57 1.1816 IC O2 C1 *C2 C3 1.4612 109.67 -117.56 110.83 1.4609 IC O3 C4 *C3 H3 1.4249 115.14 -115.25 103.02 1.1148 IC O3 C2 *C3 C4 1.4249 110.80 -128.44 109.99 1.5307 IC O4 C5 *C4 H4 1.4184 113.92 119.20 107.62 1.0892 IC O4 C3 *C4 C5 1.4184 109.75 125.32 108.89 1.5190 IC C6 O5 *C5 H5 1.4678 111.82 -109.89 114.96 1.1578 IC C6 C4 *C5 O5 1.4678 113.08 -124.54 108.34 1.3672 IC H63 H62 *C6 H61 1.1174 112.38 -117.89 109.34 1.1241 IC H63 C5 *C6 H62 1.1174 108.33 -126.36 114.61 1.1464 IC O5 C1 C2 C3 1.4059 109.59 -55.45 110.83 1.4609 IC C1 C2 C3 C4 1.4844 110.83 54.11 109.99 1.5307 IC C2 C3 C4 C5 1.4609 109.99 -54.46 108.89 1.5190 IC C3 C4 C5 O5 1.5307 108.89 56.69 108.34 1.3672 IC C4 C5 O5 C1 1.5190 108.34 -62.43 115.13 1.4059 IC C5 O5 C1 C2 1.3672 115.13 61.67 109.59 1.4844 IC C4 C5 C6 H63 1.5190 113.08 52.76 108.33 1.1174 IC O5 C1 O1 HO1 1.4059 105.17 -30.22 102.74 0.9773 IC C1 C2 O2 CA2 1.4844 109.67 157.83 107.43 1.4300 IC C2 C3 O3 HO3 1.4609 110.80 116.12 106.91 0.9395 IC C3 C4 O4 HO4 1.5307 109.75 -60.70 104.02 0.9983 IC C3 C2 O2 CA2 1.4987 113.76 52.52 122.34 1.4300 IC C2 O2 CA2 OA2 1.4235 122.34 -8.29 128.77 1.2584 IC C2 O2 CA2 CB2 1.4235 122.34 179.59 107.44 1.5400 IC O2 CA2 CB2 HB1 1.4300 107.44 75.77 109.47 1.0700 IC O2 CA2 CB2 HB2 1.4300 107.44 -164.22 109.47 1.0700 IC O2 CA2 CB2 HB3 1.4300 107.44 -44.22 109.47 1.0700 PATC FIRS NONE LAST NONE !RESI TIP3 0.000 ! tip3p water model, generate using noangle nodihedral !GROUP !ATOM OH2 OCTIP3 -0.834 !ATOM H1 HCTIP3 0.417 !ATOM H2 HCTIP3 0.417 !BOND OH2 H1 OH2 H2 H1 H2 ! the last bond is needed for shake !ANGLE H1 OH2 H2 ! required !PATCHING FIRS NONE LAST NONE !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! linear sugars, sugar alcohols, and inositol !! erh and og !! see Fig 1.24 "Monosaccharide Wheel" Conformation of Carbohydrates, !! Rao, Qasba, Balaji, and Chandrasekaran, p. 20. !! Fischer projections for all linear compounds !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! RESI MGLYOL 0.000 ! Meso-GLYcerOL GROU ! ATOM C1 CC322 0.050 ! O1-HO1 ATOM H11 HCA2 0.090 ! | ATOM H12 HCA2 0.090 ! H11-C1-H12 ATOM O1 OC311 -0.650 ! | ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2 GROU ! | ATOM C2 CC312 0.140 ! H31-C3-H32 ATOM H2 HCA1 0.090 ! | ATOM O2 OC311 -0.650 ! O3-HO3 ATOM HO2 HCP1 0.420 ! GROU ! ATOM C3 CC322 0.050 ! ATOM H31 HCA2 0.090 ! ATOM H32 HCA2 0.090 ! ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H31 BOND C3 O3 O3 HO3 C3 H32 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC C1 C2 C3 O3 1.5614 104.35 -179.21 109.84 1.3948 IC O1 C2 *C1 H11 1.4314 107.79 134.95 116.24 1.0888 IC O1 C2 *C1 H12 1.4314 107.79 -110.15 104.20 1.0930 IC C2 C1 O1 HO1 1.5614 107.79 -44.46 96.37 1.0016 IC O1 C1 C2 C3 1.4314 107.79 -179.55 104.35 1.5671 IC C3 C1 *C2 O2 1.5671 104.35 -114.63 106.58 1.4526 IC O2 C1 *C2 H2 1.4526 106.58 -127.27 107.70 1.0874 IC C1 C2 O2 HO2 1.5614 106.58 -179.25 99.24 0.9726 IC O3 C2 *C3 H31 1.3948 109.84 -124.08 111.99 1.1041 IC H31 C2 *C3 H32 1.1041 111.99 -118.34 109.12 1.1120 IC C2 C3 O3 HO3 1.5671 109.84 168.92 113.91 1.0009 PATC FIRS NONE LAST NONE RESI MERYOL 0.000 ! Meso-ERYthritOL (mertitol) GROUP ! ATOM C1 CC322 0.050 ! O1-HO1 ATOM H11 HCA2 0.090 ! | ATOM H12 HCA2 0.090 ! H11-C1-H12 ATOM O1 OC311 -0.650 ! | ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2 GROUP ! | ATOM C2 CC312 0.140 ! H3-C3-O3-HO3 ATOM H2 HCA1 0.090 ! | ATOM O2 OC311 -0.650 ! H41-C4-H42 ATOM HO2 HCP1 0.420 ! | GROUP ! O4-HO4 ATOM C3 CC312 0.140 ! ATOM H3 HCA1 0.090 ! ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROUP ! ATOM C4 CC322 0.050 ! ATOM H41 HCA2 0.090 ! ATOM H42 HCA2 0.090 ! ATOM O4 OC311 -0.650 ! ATOM HO4 HCP1 0.420 ! ! BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H41 C4 O4 BOND O4 HO4 C4 H42 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC C1 C2 C3 C4 1.6259 108.86 -172.77 113.90 1.5743 IC O1 C2 *C1 H11 1.4014 112.12 115.55 103.98 1.1662 IC O1 C2 *C1 H12 1.4014 112.12 -120.90 108.56 1.1365 IC C2 C1 O1 HO1 1.6259 112.12 -83.41 109.87 0.9573 IC O1 C1 C2 C3 1.4014 112.12 -40.11 108.86 1.5519 IC C3 C1 *C2 O2 1.5519 108.86 120.00 117.26 1.4093 IC O2 C1 *C2 H2 1.4093 117.26 125.89 103.86 1.0853 IC C1 C2 O2 HO2 1.6259 117.26 161.24 110.44 0.9565 IC C4 C2 *C3 O3 1.5743 113.90 122.82 112.99 1.4151 IC O3 C2 *C3 H3 1.4151 112.99 119.44 108.28 1.0882 IC C2 C3 O3 HO3 1.5519 112.99 59.23 107.97 0.9870 IC C2 C3 C4 O4 1.5519 113.90 64.75 112.09 1.4267 IC O4 C3 *C4 H41 1.4267 112.09 -125.03 113.11 1.1073 IC H41 C3 *C4 H42 1.1073 113.11 -120.20 111.82 1.1551 IC C3 C4 O4 HO4 1.5743 112.09 41.58 105.29 0.9507 PATC FIRS NONE LAST NONE RESI DTHROL 0.000 ! D-THReitOL GROUP ! ATOM C1 CC322 0.050 ! O1-HO1 ATOM H11 HCA2 0.090 ! | ATOM H12 HCA2 0.090 ! H11-C1-H12 ATOM O1 OC311 -0.650 ! | ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2 GROUP ! | ATOM C2 CC312 0.140 ! H3-C3-O3-HO3 ATOM H2 HCA1 0.090 ! | ATOM O2 OC311 -0.650 ! H41-C4-H42 ATOM HO2 HCP1 0.420 ! | GROUP ! O4-HO4 ATOM C3 CC312 0.140 ! ATOM H3 HCA1 0.090 ! ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROUP ! ATOM C4 CC322 0.050 ! ATOM H41 HCA2 0.090 ! ATOM H42 HCA2 0.090 ! ATOM O4 OC311 -0.650 ! ATOM HO4 HCP1 0.420 ! ! BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H41 C4 O4 BOND O4 HO4 C4 H42 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC C1 C2 C3 C4 1.6133 109.49 -179.64 112.66 1.6033 IC O1 C2 *C1 H11 1.4339 111.79 116.55 111.17 1.1673 IC O1 C2 *C1 H12 1.4339 111.79 -133.85 118.71 1.1020 IC C2 C1 O1 HO1 1.6133 111.79 74.41 100.55 0.9809 IC O1 C1 C2 C3 1.4339 111.79 -36.33 109.49 1.5493 IC C3 C1 *C2 O2 1.5493 109.49 -123.45 111.59 1.4118 IC O2 C1 *C2 H2 1.4118 111.59 -107.72 103.84 1.1268 IC C1 C2 O2 HO2 1.6133 111.59 -49.02 104.62 0.9492 IC C4 C2 *C3 O3 1.6033 112.66 116.79 110.78 1.4657 IC O3 C2 *C3 H3 1.4657 110.78 123.28 108.04 1.1153 IC C2 C3 O3 HO3 1.5493 110.78 -45.76 93.49 0.9392 IC C2 C3 C4 O4 1.5493 112.66 -71.77 113.16 1.3868 IC O4 C3 *C4 H41 1.3868 113.16 -124.93 107.98 1.1179 IC H41 C3 *C4 H42 1.1179 107.98 -112.45 102.71 1.1552 IC C3 C4 O4 HO4 1.6033 113.16 61.41 112.22 0.9955 PATC FIRS NONE LAST NONE RESI LTHROL 0.000 ! L-THReitOL GROUP ! ATOM C1 CC322 0.050 ! O1-HO1 ATOM H11 HCA2 0.090 ! | ATOM H12 HCA2 0.090 ! H11-C1-H12 ATOM O1 OC311 -0.650 ! | ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2 GROUP ! | ATOM C2 CC312 0.140 ! HO3-O3-C3-H3 ATOM H2 HCA1 0.090 ! | ATOM O2 OC311 -0.650 ! H41-C4-H42 ATOM HO2 HCP1 0.420 ! | GROUP ! O4-HO4 ATOM C3 CC312 0.140 ! ATOM H3 HCA1 0.090 ! ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROUP ! ATOM C4 CC322 0.050 ! ATOM H41 HCA2 0.090 ! ATOM H42 HCA2 0.090 ! ATOM O4 OC311 -0.650 ! ATOM HO4 HCP1 0.420 ! ! BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H41 C4 O4 BOND O4 HO4 C4 H42 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC C1 C2 C3 C4 1.6051 108.42 -178.14 117.74 1.4808 IC O1 C2 *C1 H11 1.3860 112.31 116.93 101.78 1.0899 IC O1 C2 *C1 H12 1.3860 112.31 -117.34 102.31 1.1502 IC C2 C1 O1 HO1 1.6051 112.31 -79.47 99.92 0.9436 IC O1 C1 C2 C3 1.3860 112.31 59.93 108.42 1.6250 IC C3 C1 *C2 O2 1.6250 108.42 126.18 114.04 1.4167 IC O2 C1 *C2 H2 1.4167 114.04 127.02 110.02 1.1273 IC C1 C2 O2 HO2 1.6051 114.04 58.65 114.59 0.9324 IC C4 C2 *C3 O3 1.4808 117.74 -120.55 109.09 1.4175 IC O3 C2 *C3 H3 1.4175 109.09 -120.37 108.92 1.1156 IC C2 C3 O3 HO3 1.6250 109.09 59.06 103.30 0.9300 IC C2 C3 C4 O4 1.6250 117.74 62.09 112.92 1.4559 IC O4 C3 *C4 H42 1.4559 112.92 114.71 113.36 1.1171 IC H42 C3 *C4 H41 1.1171 113.36 120.10 117.05 1.0813 IC C3 C4 O4 HO4 1.4808 112.92 -64.44 109.22 0.9634 PATC FIRS NONE LAST NONE RESI MRIBOL 0.000 ! Meso-RIBitOL GROU ! ATOM C1 CC322 0.050 ! O1-HO1 ATOM H11 HCA2 0.090 ! | ATOM H12 HCA2 0.090 ! H11-C1-H12 ATOM O1 OC311 -0.650 ! | ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2 GROU ! | ATOM C2 CC312 0.140 ! HO3-O3-C3-H3 ATOM H2 HCA1 0.090 ! | ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4 ATOM HO2 HCP1 0.420 ! | GROU ! H51-C5-H52 ATOM C3 CC312 0.140 ! | ATOM H3 HCA1 0.090 ! O5-HO5 ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ! ATOM C4 CC312 0.140 ! ATOM H4 HCA1 0.090 ! ATOM O4 OC311 -0.650 ! ATOM HO4 HCP1 0.420 ! GROU ! ATOM C5 CC322 0.050 ! ATOM H51 HCA2 0.090 ! ATOM H52 HCA2 0.090 ! ATOM O5 OC311 -0.650 ! ATOM HO5 HCP1 0.420 ! ! BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H51 BOND C5 O5 O5 HO5 C5 H52 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC C1 C2 C3 C4 1.5589 110.56 -163.15 113.22 1.6303 IC O1 C2 *C1 H11 1.4222 116.80 124.61 105.66 1.1281 IC O1 C2 *C1 H12 1.4222 116.80 -117.60 105.48 1.1051 IC C2 C1 O1 HO1 1.5589 116.80 -164.04 112.13 0.9841 IC O1 C1 C2 C3 1.4222 116.80 66.64 110.56 1.5250 IC C3 C1 *C2 O2 1.5250 110.56 -113.04 103.83 1.4235 IC O2 C1 *C2 H2 1.4235 103.83 -118.87 113.85 1.0963 IC C1 C2 O2 HO2 1.5589 103.83 20.73 96.42 0.9656 IC C4 C2 *C3 O3 1.6303 113.22 -126.84 108.09 1.4090 IC O3 C2 *C3 H3 1.4090 108.09 -113.93 107.34 1.1051 IC C2 C3 O3 HO3 1.5250 108.09 174.85 107.58 0.9853 IC C2 C3 C4 C5 1.5250 113.22 -55.42 109.40 1.5351 IC C5 C3 *C4 O4 1.5351 109.40 -125.27 107.97 1.4431 IC O4 C3 *C4 H4 1.4431 107.97 -115.10 109.87 1.1304 IC C3 C4 O4 HO4 1.6303 107.97 164.00 99.47 0.9714 IC C3 C4 C5 O5 1.6303 109.40 177.89 110.44 1.4060 IC O5 C4 *C5 H51 1.4060 110.44 -120.82 110.24 1.1278 IC H51 C4 *C5 H52 1.1278 110.24 -118.19 116.45 1.1298 IC C4 C5 O5 HO5 1.5351 110.44 -149.39 107.20 0.9880 PATC FIRS NONE LAST NONE RESI DARAOL 0.000 ! D-ARAbitOL (same as lyxitol) GROU ! ATOM C1 CC322 0.050 ! O1-HO1 ATOM H11 HCA2 0.090 ! | ATOM H12 HCA2 0.090 ! H11-C1-H12 ATOM O1 OC311 -0.650 ! | ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2 GROU ! | ATOM C2 CC312 0.140 ! H3-C3-O3-HO3 ATOM H2 HCA1 0.090 ! | ATOM O2 OC311 -0.650 ! H4-C4-O4-HO4 ATOM HO2 HCP1 0.420 ! | GROU ! H51-C5-H52 ATOM C3 CC312 0.140 ! | ATOM H3 HCA1 0.090 ! O5-HO5 ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ! ATOM C4 CC312 0.140 ! ATOM H4 HCA1 0.090 ! ATOM O4 OC311 -0.650 ! ATOM HO4 HCP1 0.420 ! GROU ! ATOM C5 CC322 0.050 ! ATOM H51 HCA2 0.090 ! ATOM H52 HCA2 0.090 ! ATOM O5 OC311 -0.650 ! ATOM HO5 HCP1 0.420 ! ! BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H51 BOND C5 O5 O5 HO5 C5 H52 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC C1 C2 C3 C4 1.6056 112.65 173.24 109.58 1.5414 IC O1 C2 *C1 H11 1.3851 114.18 118.96 103.71 1.1026 IC O1 C2 *C1 H12 1.3851 114.18 -120.67 108.43 1.0860 IC C2 C1 O1 HO1 1.6056 114.18 -73.78 112.70 1.0086 IC O1 C1 C2 C3 1.3851 114.18 -47.65 112.65 1.5013 IC C3 C1 *C2 O2 1.5013 112.65 -123.92 110.69 1.4462 IC O2 C1 *C2 H2 1.4462 110.69 -125.35 104.98 1.1102 IC C1 C2 O2 HO2 1.6056 110.69 69.62 100.22 0.9866 IC C4 C2 *C3 O3 1.5414 109.58 126.30 111.67 1.4412 IC O3 C2 *C3 H3 1.4412 111.67 115.35 108.34 1.1263 IC C2 C3 O3 HO3 1.5013 111.67 76.22 94.88 0.9539 IC C2 C3 C4 C5 1.5013 109.58 170.70 112.68 1.5413 IC C5 C3 *C4 O4 1.5413 112.68 123.00 105.68 1.4531 IC O4 C3 *C4 H4 1.4531 105.68 114.88 109.48 1.1137 IC C3 C4 O4 HO4 1.5414 105.68 -118.03 102.41 0.9501 IC C3 C4 C5 O5 1.5414 112.68 65.14 110.15 1.4606 IC O5 C4 *C5 H51 1.4606 110.15 -131.01 117.80 1.0534 IC H51 C4 *C5 H52 1.0534 117.80 -114.28 114.07 1.1820 IC C4 C5 O5 HO5 1.5413 110.15 -62.35 106.12 0.9490 PATC FIRS NONE LAST NONE RESI LARAOL 0.000 ! L-ARAbitOL (same as lyxitol) GROU ! ATOM C1 CC322 0.050 ! O1-HO1 ATOM H11 HCA2 0.090 ! | ATOM H12 HCA2 0.090 ! H11-C1-H12 ATOM O1 OC311 -0.650 ! | ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2 GROU ! | ATOM C2 CC312 0.140 ! HO3-O3-C3-H3 ATOM H2 HCA1 0.090 ! | ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4 ATOM HO2 HCP1 0.420 ! | GROU ! H51-C5-H52 ATOM C3 CC312 0.140 ! | ATOM H3 HCA1 0.090 ! O5-HO5 ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ! ATOM C4 CC312 0.140 ! ATOM H4 HCA1 0.090 ! ATOM O4 OC311 -0.650 ! ATOM HO4 HCP1 0.420 ! GROU ! ATOM C5 CC322 0.050 ! ATOM H51 HCA2 0.090 ! ATOM H52 HCA2 0.090 ! ATOM O5 OC311 -0.650 ! ATOM HO5 HCP1 0.420 ! ! BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H51 BOND C5 O5 O5 HO5 C5 H52 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC C1 C2 C3 C4 1.5163 110.17 -159.68 111.55 1.5270 IC O1 C2 *C1 H11 1.4216 114.98 124.75 113.88 1.1363 IC O1 C2 *C1 H12 1.4216 114.98 -117.51 109.99 1.1097 IC C2 C1 O1 HO1 1.5163 114.98 78.09 105.93 0.9211 IC O1 C1 C2 C3 1.4216 114.98 56.30 110.17 1.5404 IC C3 C1 *C2 O2 1.5404 110.17 128.22 116.71 1.4565 IC O2 C1 *C2 H2 1.4565 116.71 116.82 102.32 1.1457 IC C1 C2 O2 HO2 1.5163 116.71 -80.57 96.32 0.9470 IC C4 C2 *C3 O3 1.5270 111.55 -126.83 106.30 1.4622 IC O3 C2 *C3 H3 1.4622 106.30 -117.91 108.12 1.1110 IC C2 C3 O3 HO3 1.5404 106.30 -77.10 112.46 0.9927 IC C2 C3 C4 C5 1.5404 111.55 -174.48 110.50 1.5672 IC C5 C3 *C4 O4 1.5672 110.50 -127.64 113.29 1.4485 IC O4 C3 *C4 H4 1.4485 113.29 -114.25 108.64 1.0962 IC C3 C4 O4 HO4 1.5270 113.29 110.84 102.74 0.9758 IC C3 C4 C5 O5 1.5270 110.50 -77.67 107.30 1.4592 IC O5 C4 *C5 H52 1.4592 107.30 129.47 106.02 1.1807 IC H52 C4 *C5 H51 1.1807 106.02 119.78 106.58 1.0953 IC C4 C5 O5 HO5 1.5672 107.30 78.68 108.32 0.9484 PATC FIRS NONE LAST NONE RESI MXYLOL 0.000 ! Meso-XYLitOL GROU ! ATOM C1 CC322 0.050 ! O1-HO1 ATOM H11 HCA2 0.090 ! | ATOM H12 HCA2 0.090 ! H11-C1-H12 ATOM O1 OC311 -0.650 ! | ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2 GROU ! | ATOM C2 CC312 0.140 ! H3-C3-O3-HO3 ATOM H2 HCA1 0.090 ! | ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4 ATOM HO2 HCP1 0.420 ! | GROU ! H51-C5-H52 ATOM C3 CC312 0.140 ! | ATOM H3 HCA1 0.090 ! O5-HO5 ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ! ATOM C4 CC312 0.140 ! ATOM H4 HCA1 0.090 ! ATOM O4 OC311 -0.650 ! ATOM HO4 HCP1 0.420 ! GROU ! ATOM C5 CC322 0.050 ! ATOM H51 HCA2 0.090 ! ATOM H52 HCA2 0.090 ! ATOM O5 OC311 -0.650 ! ATOM HO5 HCP1 0.420 ! ! BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H51 BOND C5 O5 O5 HO5 C5 H52 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC C1 C2 C3 C4 1.5323 110.65 166.89 113.05 1.5788 IC O1 C2 *C1 H11 1.4361 108.54 115.14 108.79 1.0730 IC O1 C2 *C1 H12 1.4361 108.54 -124.47 109.06 1.1440 IC C2 C1 O1 HO1 1.5323 108.54 -164.41 109.20 0.9440 IC O1 C1 C2 C3 1.4361 108.54 -169.12 110.65 1.5607 IC C3 C1 *C2 O2 1.5607 110.65 -123.52 110.46 1.4429 IC O2 C1 *C2 H2 1.4429 110.46 -115.49 104.71 1.1635 IC C1 C2 O2 HO2 1.5323 110.46 -48.09 111.45 0.9664 IC C4 C2 *C3 O3 1.5788 113.05 130.70 109.20 1.4492 IC O3 C2 *C3 H3 1.4492 109.20 111.37 108.76 1.1324 IC C2 C3 O3 HO3 1.5607 109.20 -48.82 103.09 1.0049 IC C2 C3 C4 C5 1.5607 113.05 -77.67 110.05 1.5698 IC C5 C3 *C4 O4 1.5698 110.05 -119.84 110.05 1.4236 IC O4 C3 *C4 H4 1.4236 110.05 -118.04 111.71 1.1318 IC C3 C4 O4 HO4 1.5788 110.05 -33.69 112.14 0.9528 IC C3 C4 C5 O5 1.5788 110.05 -177.74 113.29 1.4361 IC O5 C4 *C5 H51 1.4361 113.29 -114.53 106.11 1.1050 IC H51 C4 *C5 H52 1.1050 106.11 -122.72 106.53 1.1383 IC C4 C5 O5 HO5 1.5698 113.29 32.43 104.43 1.0021 PATC FIRS NONE LAST NONE RESI MALLOL 0.000 ! Meso-ALLitOL GROU ! ATOM C1 CC322 0.050 ! O1-HO1 ATOM H11 HCA2 0.090 ! | ATOM H12 HCA2 0.090 ! H11-C1-H12 ATOM O1 OC311 -0.650 ! | ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2 GROU ! | ATOM C2 CC312 0.140 ! H3-C3-O3-HO3 ATOM H2 HCA1 0.090 ! | ATOM O2 OC311 -0.650 ! H4-C4-O4-HO4 ATOM HO2 HCP1 0.420 ! | GROU ! H5-C5-O5-HO5 ATOM C3 CC312 0.140 ! | ATOM H3 HCA1 0.090 ! H61-C6-H62 ATOM O3 OC311 -0.650 ! | ATOM HO3 HCP1 0.420 ! O6-HO6 GROU ! ATOM C4 CC312 0.140 ! ATOM H4 HCA1 0.090 ! ATOM O4 OC311 -0.650 ! ATOM HO4 HCP1 0.420 ! GROU ! ATOM C5 CC312 0.140 ! ATOM H5 HCA1 0.090 ! ATOM O5 OC311 -0.650 ! ATOM HO5 HCP1 0.420 ! GROU ! ATOM C6 CC322 0.050 ! ATOM H61 HCA2 0.090 ! ATOM H62 HCA2 0.090 ! ATOM O6 OC311 -0.650 ! ATOM HO6 HCP1 0.420 ! ! BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 IC C3 C1 *C2 O2 1.5300 111.59 120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) IC C3 C1 *C2 H2 1.4226 109.42 -120.00 109.09 1.1100 !-120 for D IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 IC C4 C2 *C3 O3 1.5369 110.42 120.00 111.02 1.4276 ! 120 for D IC C4 C2 *C3 H3 1.4276 111.02 -120.00 106.54 1.1878 !-120 for D IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 IC C5 C3 *C4 O4 1.5320 110.20 120.00 112.07 1.3955 ! 120 for D IC C5 C3 *C4 H4 1.3955 112.07 -120.00 113.60 1.0969 !-120 for D IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 PATC FIRS NONE LAST NONE RESI DALTOL 0.000 ! D-ALTritOL (same as talitol) GROU ! ATOM C1 CC322 0.050 ! O1-HO1 ATOM H11 HCA2 0.090 ! | ATOM H12 HCA2 0.090 ! H11-C1-H12 ATOM O1 OC311 -0.650 ! | ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2 GROU ! | ATOM C2 CC312 0.140 ! H3-C3-O3-HO3 ATOM H2 HCA1 0.090 ! | ATOM O2 OC311 -0.650 ! H4-C4-O4-HO4 ATOM HO2 HCP1 0.420 ! | GROU ! H5-C5-O5-HO5 ATOM C3 CC312 0.140 ! | ATOM H3 HCA1 0.090 ! H61-C6-H62 ATOM O3 OC311 -0.650 ! | ATOM HO3 HCP1 0.420 ! O6-HO6 GROU ! ATOM C4 CC312 0.140 ! ATOM H4 HCA1 0.090 ! ATOM O4 OC311 -0.650 ! ATOM HO4 HCP1 0.420 ! GROU ! ATOM C5 CC312 0.140 ! ATOM H5 HCA1 0.090 ! ATOM O5 OC311 -0.650 ! ATOM HO5 HCP1 0.420 ! GROU ATOM C6 CC322 0.050 ATOM H61 HCA2 0.090 ATOM H62 HCA2 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 IC C3 C1 *C2 O2 1.5300 111.59 -120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) IC C3 C1 *C2 H2 1.4226 109.42 120.00 109.09 1.1100 !-120 for D IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 IC C4 C2 *C3 O3 1.5369 110.42 120.00 111.02 1.4276 ! 120 for D IC C4 C2 *C3 H3 1.4276 111.02 -120.00 106.54 1.1878 !-120 for D IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 IC C5 C3 *C4 O4 1.5320 110.20 120.00 112.07 1.3955 ! 120 for D IC C5 C3 *C4 H4 1.3955 112.07 -120.00 113.60 1.0969 !-120 for D IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 PATC FIRS NONE LAST NONE RESI LALTOL 0.000 ! L-ALTritOL (same as talitol) GROU ! ATOM C1 CC322 0.050 ! O1-HO1 ATOM H11 HCA2 0.090 ! | ATOM H12 HCA2 0.090 ! H11-C1-H12 ATOM O1 OC311 -0.650 ! | ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2 GROU ! | ATOM C2 CC312 0.140 ! HO3-O3-C3-H3 ATOM H2 HCA1 0.090 ! | ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4 ATOM HO2 HCP1 0.420 ! | GROU ! HO5-O5-C5-H5 ATOM C3 CC312 0.140 ! | ATOM H3 HCA1 0.090 ! H61-C6-H62 ATOM O3 OC311 -0.650 ! | ATOM HO3 HCP1 0.420 ! O6-HO6 GROU ! ATOM C4 CC312 0.140 ! ATOM H4 HCA1 0.090 ! ATOM O4 OC311 -0.650 ! ATOM HO4 HCP1 0.420 ! GROU ! ATOM C5 CC312 0.140 ! ATOM H5 HCA1 0.090 ! ATOM O5 OC311 -0.650 ! ATOM HO5 HCP1 0.420 ! GROU ATOM C6 CC322 0.050 ATOM H61 HCA2 0.090 ATOM H62 HCA2 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 IC C3 C1 *C2 O2 1.5300 111.59 120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) IC C3 C1 *C2 H2 1.4226 109.42 -120.00 109.09 1.1100 !-120 for D IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 IC C4 C2 *C3 O3 1.5369 110.42 -120.00 111.02 1.4276 ! 120 for D IC C4 C2 *C3 H3 1.4276 111.02 120.00 106.54 1.1878 !-120 for D IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 IC C5 C3 *C4 O4 1.5320 110.20 -120.00 112.07 1.3955 ! 120 for D IC C5 C3 *C4 H4 1.3955 112.07 120.00 113.60 1.0969 !-120 for D IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 IC C6 C4 *C5 O5 1.5316 108.72 -120.00 111.89 1.3976 ! 120 for D IC C6 C4 *C5 H5 1.5316 108.72 120.00 105.82 1.1468 !-120 for D IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 PATC FIRS NONE LAST NONE RESI DGLUOL 0.000 ! D-GLUcitOL (sorbitol) GROU ! ATOM C1 CC322 0.050 ! O1-HO1 ATOM H11 HCA2 0.090 ! | ATOM H12 HCA2 0.090 ! H11-C1-H12 ATOM O1 OC311 -0.650 ! | ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2 GROU ! | ATOM C2 CC312 0.140 ! HO3-O3-C3-H3 ATOM H2 HCA1 0.090 ! | ATOM O2 OC311 -0.650 ! H4-C4-O4-HO4 ATOM HO2 HCP1 0.420 ! | GROU ! H5-C5-O5-HO5 ATOM C3 CC312 0.140 ! | ATOM H3 HCA1 0.090 ! H61-C6-H62 ATOM O3 OC311 -0.650 ! | ATOM HO3 HCP1 0.420 ! O6-HO6 GROU ! ATOM C4 CC312 0.140 ! ATOM H4 HCA1 0.090 ! ATOM O4 OC311 -0.650 ! ATOM HO4 HCP1 0.420 ! GROU ! ATOM C5 CC312 0.140 ! ATOM H5 HCA1 0.090 ! ATOM O5 OC311 -0.650 ! ATOM HO5 HCP1 0.420 ! GROU ATOM C6 CC322 0.050 ATOM H61 HCA2 0.090 ATOM H62 HCA2 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 IC C3 C1 *C2 O2 1.5300 111.59 120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) IC C3 C1 *C2 H2 1.4226 109.42 -120.00 109.09 1.1100 !-120 for D IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 IC C4 C2 *C3 O3 1.5369 110.42 -120.00 111.02 1.4276 ! 120 for D IC C4 C2 *C3 H3 1.4276 111.02 120.00 106.54 1.1878 !-120 for D IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 IC C5 C3 *C4 O4 1.5320 110.20 120.00 112.07 1.3955 ! 120 for D IC C5 C3 *C4 H4 1.3955 112.07 -120.00 113.60 1.0969 !-120 for D IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 PATC FIRS NONE LAST NONE RESI LGLUOL 0.000 ! L-GLUcitOL GROU ! ATOM C1 CC322 0.050 ! O1-HO1 ATOM H11 HCA2 0.090 ! | ATOM H12 HCA2 0.090 ! H11-C1-H12 ATOM O1 OC311 -0.650 ! | ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2 GROU ! | ATOM C2 CC312 0.140 ! H3-C3-O3-HO3 ATOM H2 HCA1 0.090 ! | ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4 ATOM HO2 HCP1 0.420 ! | GROU ! HO5-O5-C5-H5 ATOM C3 CC312 0.140 ! | ATOM H3 HCA1 0.090 ! H61-C6-H62 ATOM O3 OC311 -0.650 ! | ATOM HO3 HCP1 0.420 ! O6-HO6 GROU ! ATOM C4 CC312 0.140 ! ATOM H4 HCA1 0.090 ! ATOM O4 OC311 -0.650 ! ATOM HO4 HCP1 0.420 ! GROU ! ATOM C5 CC312 0.140 ! ATOM H5 HCA1 0.090 ! ATOM O5 OC311 -0.650 ! ATOM HO5 HCP1 0.420 ! GROU ATOM C6 CC322 0.050 ATOM H61 HCA2 0.090 ATOM H62 HCA2 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 IC C3 C1 *C2 O2 1.5300 111.59 -120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) IC C3 C1 *C2 H2 1.4226 109.42 120.00 109.09 1.1100 !-120 for D IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 IC C4 C2 *C3 O3 1.5369 110.42 120.00 111.02 1.4276 ! 120 for D IC C4 C2 *C3 H3 1.4276 111.02 -120.00 106.54 1.1878 !-120 for D IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 IC C5 C3 *C4 O4 1.5320 110.20 -120.00 112.07 1.3955 ! 120 for D IC C5 C3 *C4 H4 1.3955 112.07 120.00 113.60 1.0969 !-120 for D IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 IC C6 C4 *C5 O5 1.5316 108.72 -120.00 111.89 1.3976 ! 120 for D IC C6 C4 *C5 H5 1.5316 108.72 120.00 105.82 1.1468 !-120 for D IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 PATC FIRS NONE LAST NONE RESI DMANOL 0.000 ! D-MANnitOL GROU ! ATOM C1 CC322 0.050 ! O1-HO1 ATOM H11 HCA2 0.090 ! | ATOM H12 HCA2 0.090 ! H11-C1-H12 ATOM O1 OC311 -0.650 ! | ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2 GROU ! | ATOM C2 CC312 0.140 ! HO3-O3-C3-H3 ATOM H2 HCA1 0.090 ! | ATOM O2 OC311 -0.650 ! H4-C4-O4-HO4 ATOM HO2 HCP1 0.420 ! | GROU ! H5-C5-O5-HO5 ATOM C3 CC312 0.140 ! | ATOM H3 HCA1 0.090 ! H61-C6-H62 ATOM O3 OC311 -0.650 ! | ATOM HO3 HCP1 0.420 ! O6-HO6 GROU ! ATOM C4 CC312 0.140 ! ATOM H4 HCA1 0.090 ! ATOM O4 OC311 -0.650 ! ATOM HO4 HCP1 0.420 ! GROU ! ATOM C5 CC312 0.140 ! ATOM H5 HCA1 0.090 ! ATOM O5 OC311 -0.650 ! ATOM HO5 HCP1 0.420 ! GROU ATOM C6 CC322 0.050 ATOM H61 HCA2 0.090 ATOM H62 HCA2 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 IC C3 C1 *C2 O2 1.5300 111.59 -120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) IC C3 C1 *C2 H2 1.4226 109.42 120.00 109.09 1.1100 !-120 for D IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 IC C4 C2 *C3 O3 1.5369 110.42 -120.00 111.02 1.4276 ! 120 for D IC C4 C2 *C3 H3 1.4276 111.02 120.00 106.54 1.1878 !-120 for D IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 IC C5 C3 *C4 O4 1.5320 110.20 120.00 112.07 1.3955 ! 120 for D IC C5 C3 *C4 H4 1.3955 112.07 -120.00 113.60 1.0969 !-120 for D IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 PATC FIRS NONE LAST NONE RESI LMANOL 0.000 ! L-MANnitOL GROU ! ATOM C1 CC322 0.050 ! O1-HO1 ATOM H11 HCA2 0.090 ! | ATOM H12 HCA2 0.090 ! H11-C1-H12 ATOM O1 OC311 -0.650 ! | ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2 GROU ! | ATOM C2 CC312 0.140 ! H3-C3-O3-HO3 ATOM H2 HCA1 0.090 ! | ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4 ATOM HO2 HCP1 0.420 ! | GROU ! HO5-O5-C5-H5 ATOM C3 CC312 0.140 ! | ATOM H3 HCA1 0.090 ! H61-C6-H62 ATOM O3 OC311 -0.650 ! | ATOM HO3 HCP1 0.420 ! O6-HO6 GROU ! ATOM C4 CC312 0.140 ! ATOM H4 HCA1 0.090 ! ATOM O4 OC311 -0.650 ! ATOM HO4 HCP1 0.420 ! GROU ! ATOM C5 CC312 0.140 ! ATOM H5 HCA1 0.090 ! ATOM O5 OC311 -0.650 ! ATOM HO5 HCP1 0.420 ! GROU ATOM C6 CC322 0.050 ATOM H61 HCA2 0.090 ATOM H62 HCA2 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 IC C3 C1 *C2 O2 1.5300 111.59 120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) IC C3 C1 *C2 H2 1.4226 109.42 -120.00 109.09 1.1100 !-120 for D IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 IC C4 C2 *C3 O3 1.5369 110.42 120.00 111.02 1.4276 ! 120 for D IC C4 C2 *C3 H3 1.4276 111.02 -120.00 106.54 1.1878 !-120 for D IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 IC C5 C3 *C4 O4 1.5320 110.20 -120.00 112.07 1.3955 ! 120 for D IC C5 C3 *C4 H4 1.3955 112.07 120.00 113.60 1.0969 !-120 for D IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 IC C6 C4 *C5 O5 1.5316 108.72 -120.00 111.89 1.3976 ! 120 for D IC C6 C4 *C5 H5 1.5316 108.72 120.00 105.82 1.1468 !-120 for D IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 PATC FIRS NONE LAST NONE RESI DGULOL 0.000 ! D-GULitOL GROU ! ATOM C1 CC322 0.050 ! O1-HO1 ATOM H11 HCA2 0.090 ! | ATOM H12 HCA2 0.090 ! H11-C1-H12 ATOM O1 OC311 -0.650 ! | ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2 GROU ! | ATOM C2 CC312 0.140 ! H3-C3-O3-HO3 ATOM H2 HCA1 0.090 ! | ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4 ATOM HO2 HCP1 0.420 ! | GROU ! H5-C5-O5-HO5 ATOM C3 CC312 0.140 ! | ATOM H3 HCA1 0.090 ! H61-C6-H62 ATOM O3 OC311 -0.650 ! | ATOM HO3 HCP1 0.420 ! O6-HO6 GROU ! ATOM C4 CC312 0.140 ! ATOM H4 HCA1 0.090 ! ATOM O4 OC311 -0.650 ! ATOM HO4 HCP1 0.420 ! GROU ! ATOM C5 CC312 0.140 ! ATOM H5 HCA1 0.090 ! ATOM O5 OC311 -0.650 ! ATOM HO5 HCP1 0.420 ! GROU ATOM C6 CC322 0.050 ATOM H61 HCA2 0.090 ATOM H62 HCA2 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 IC C3 C1 *C2 O2 1.5300 111.59 120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) IC C3 C1 *C2 H2 1.4226 109.42 -120.00 109.09 1.1100 !-120 for D IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 IC C4 C2 *C3 O3 1.5369 110.42 120.00 111.02 1.4276 ! 120 for D IC C4 C2 *C3 H3 1.4276 111.02 -120.00 106.54 1.1878 !-120 for D IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 IC C5 C3 *C4 O4 1.5320 110.20 -120.00 112.07 1.3955 ! 120 for D IC C5 C3 *C4 H4 1.3955 112.07 120.00 113.60 1.0969 !-120 for D IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 PATC FIRS NONE LAST NONE RESI LGULOL 0.000 ! L-GULitOL GROU ! ATOM C1 CC322 0.050 ! O1-HO1 ATOM H11 HCA2 0.090 ! | ATOM H12 HCA2 0.090 ! H11-C1-H12 ATOM O1 OC311 -0.650 ! | ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2 GROU ! | ATOM C2 CC312 0.140 ! HO3-O3-C3-H3 ATOM H2 HCA1 0.090 ! | ATOM O2 OC311 -0.650 ! H4-C4-O4-HO4 ATOM HO2 HCP1 0.420 ! | GROU ! HO5-O5-C5-H5 ATOM C3 CC312 0.140 ! | ATOM H3 HCA1 0.090 ! H61-C6-H62 ATOM O3 OC311 -0.650 ! | ATOM HO3 HCP1 0.420 ! O6-HO6 GROU ! ATOM C4 CC312 0.140 ! ATOM H4 HCA1 0.090 ! ATOM O4 OC311 -0.650 ! ATOM HO4 HCP1 0.420 ! GROU ! ATOM C5 CC312 0.140 ! ATOM H5 HCA1 0.090 ! ATOM O5 OC311 -0.650 ! ATOM HO5 HCP1 0.420 ! GROU ATOM C6 CC322 0.050 ATOM H61 HCA2 0.090 ATOM H62 HCA2 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 IC C3 C1 *C2 O2 1.5300 111.59 -120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) IC C3 C1 *C2 H2 1.4226 109.42 120.00 109.09 1.1100 !-120 for D IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 IC C4 C2 *C3 O3 1.5369 110.42 -120.00 111.02 1.4276 ! 120 for D IC C4 C2 *C3 H3 1.4276 111.02 120.00 106.54 1.1878 !-120 for D IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 IC C5 C3 *C4 O4 1.5320 110.20 120.00 112.07 1.3955 ! 120 for D IC C5 C3 *C4 H4 1.3955 112.07 -120.00 113.60 1.0969 !-120 for D IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 IC C6 C4 *C5 O5 1.5316 108.72 -120.00 111.89 1.3976 ! 120 for D IC C6 C4 *C5 H5 1.5316 108.72 120.00 105.82 1.1468 !-120 for D IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 PATC FIRS NONE LAST NONE RESI DIDIOL 0.000 ! D-IDItOL GROU ! ATOM C1 CC322 0.050 ! O1-HO1 ATOM H11 HCA2 0.090 ! | ATOM H12 HCA2 0.090 ! H11-C1-H12 ATOM O1 OC311 -0.650 ! | ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2 GROU ! | ATOM C2 CC312 0.140 ! H3-C3-O3-HO3 ATOM H2 HCA1 0.090 ! | ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4 ATOM HO2 HCP1 0.420 ! | GROU ! H5-C5-O5-HO5 ATOM C3 CC312 0.140 ! | ATOM H3 HCA1 0.090 ! H61-C6-H62 ATOM O3 OC311 -0.650 ! | ATOM HO3 HCP1 0.420 ! O6-HO6 GROU ! ATOM C4 CC312 0.140 ! ATOM H4 HCA1 0.090 ! ATOM O4 OC311 -0.650 ! ATOM HO4 HCP1 0.420 ! GROU ! ATOM C5 CC312 0.140 ! ATOM H5 HCA1 0.090 ! ATOM O5 OC311 -0.650 ! ATOM HO5 HCP1 0.420 ! GROU ATOM C6 CC322 0.050 ATOM H61 HCA2 0.090 ATOM H62 HCA2 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 IC C3 C1 *C2 O2 1.5300 111.59 -120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) IC C3 C1 *C2 H2 1.4226 109.42 120.00 109.09 1.1100 !-120 for D IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 IC C4 C2 *C3 O3 1.5369 110.42 120.00 111.02 1.4276 ! 120 for D IC C4 C2 *C3 H3 1.4276 111.02 -120.00 106.54 1.1878 !-120 for D IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 IC C5 C3 *C4 O4 1.5320 110.20 -120.00 112.07 1.3955 ! 120 for D IC C5 C3 *C4 H4 1.3955 112.07 120.00 113.60 1.0969 !-120 for D IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 PATC FIRS NONE LAST NONE RESI LIDIOL 0.000 ! L-IDItOL GROU ! ATOM C1 CC322 0.050 ! O1-HO1 ATOM H11 HCA2 0.090 ! | ATOM H12 HCA2 0.090 ! H11-C1-H12 ATOM O1 OC311 -0.650 ! | ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2 GROU ! | ATOM C2 CC312 0.140 ! HO3-O3-C3-H3 ATOM H2 HCA1 0.090 ! | ATOM O2 OC311 -0.650 ! H4-C4-O4-HO4 ATOM HO2 HCP1 0.420 ! | GROU ! HO5-O5-C5-H5 ATOM C3 CC312 0.140 ! | ATOM H3 HCA1 0.090 ! H61-C6-H62 ATOM O3 OC311 -0.650 ! | ATOM HO3 HCP1 0.420 ! O6-HO6 GROU ! ATOM C4 CC312 0.140 ! ATOM H4 HCA1 0.090 ! ATOM O4 OC311 -0.650 ! ATOM HO4 HCP1 0.420 ! GROU ! ATOM C5 CC312 0.140 ! ATOM H5 HCA1 0.090 ! ATOM O5 OC311 -0.650 ! ATOM HO5 HCP1 0.420 ! GROU ATOM C6 CC322 0.050 ATOM H61 HCA2 0.090 ATOM H62 HCA2 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 IC C3 C1 *C2 O2 1.5300 111.59 120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) IC C3 C1 *C2 H2 1.4226 109.42 -120.00 109.09 1.1100 !-120 for D IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 IC C4 C2 *C3 O3 1.5369 110.42 -120.00 111.02 1.4276 ! 120 for D IC C4 C2 *C3 H3 1.4276 111.02 120.00 106.54 1.1878 !-120 for D IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 IC C5 C3 *C4 O4 1.5320 110.20 120.00 112.07 1.3955 ! 120 for D IC C5 C3 *C4 H4 1.3955 112.07 -120.00 113.60 1.0969 !-120 for D IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 IC C6 C4 *C5 O5 1.5316 108.72 -120.00 111.89 1.3976 ! 120 for D IC C6 C4 *C5 H5 1.5316 108.72 120.00 105.82 1.1468 !-120 for D IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 PATC FIRS NONE LAST NONE RESI MGALOL 0.000 ! Meso-GALacticOL GROU ! ATOM C1 CC322 0.050 ! O1-HO1 ATOM H11 HCA2 0.090 ! | ATOM H12 HCA2 0.090 ! H11-C1-H12 ATOM O1 OC311 -0.650 ! | ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2 GROU ! | ATOM C2 CC312 0.140 ! HO3-O3-C3-H3 ATOM H2 HCA1 0.090 ! | ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4 ATOM HO2 HCP1 0.420 ! | GROU ! H5-C5-O5-HO5 ATOM C3 CC312 0.140 ! | ATOM H3 HCA1 0.090 ! H61-C6-H62 ATOM O3 OC311 -0.650 ! | ATOM HO3 HCP1 0.420 ! O6-HO6 GROU ! ATOM C4 CC312 0.140 ! ATOM H4 HCA1 0.090 ! ATOM O4 OC311 -0.650 ! ATOM HO4 HCP1 0.420 ! GROU ! ATOM C5 CC312 0.140 ! ATOM H5 HCA1 0.090 ! ATOM O5 OC311 -0.650 ! ATOM HO5 HCP1 0.420 ! GROU ATOM C6 CC322 0.050 ATOM H61 HCA2 0.090 ATOM H62 HCA2 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 IC C3 C1 *C2 O2 1.5300 111.59 120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) IC C3 C1 *C2 H2 1.4226 109.42 -120.00 109.09 1.1100 !-120 for D IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 IC C4 C2 *C3 O3 1.5369 110.42 -120.00 111.02 1.4276 ! 120 for D IC C4 C2 *C3 H3 1.4276 111.02 120.00 106.54 1.1878 !-120 for D IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 IC C5 C3 *C4 O4 1.5320 110.20 -120.00 112.07 1.3955 ! 120 for D IC C5 C3 *C4 H4 1.3955 112.07 120.00 113.60 1.0969 !-120 for D IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 PATC FIRS NONE LAST NONE RESI ALLOSE 0.000 ! D-Allose, open, free aldehdye GROU ! ! H1 O1 ! \ // ATOM C1 CC2O4 0.200 ! C1 !transferred from acetaldehyde, erh 1/09 ATOM O1 OC2D4 -0.400 ! | ATOM H1 HCR1 0.060 ! H2-C2-O2-HO2 ! | ATOM C2 CC312 0.280 ! H3-C3-O3-HO3 ATOM H2 HCA1 0.090 ! | ATOM O2 OC311 -0.650 ! H4-C4-O4-HO4 ATOM HO2 HCP1 0.420 ! | GROU ! H5-C5-O5-HO5 ATOM C3 CC312 0.140 ! | ATOM H3 HCA1 0.090 ! H61-C6-H62 ATOM O3 OC311 -0.650 ! | ATOM HO3 HCP1 0.420 ! O6-HO6 GROU ! ATOM C4 CC312 0.140 ! ATOM H4 HCA1 0.090 ! ATOM O4 OC311 -0.650 ! ATOM HO4 HCP1 0.420 ! GROU ! ATOM C5 CC312 0.140 ! ATOM H5 HCA1 0.090 ! ATOM O5 OC311 -0.650 ! ATOM HO5 HCP1 0.420 ! GROU ! ATOM C6 CC322 0.050 ! ATOM H61 HCA2 0.090 ! ATOM H62 HCA2 0.090 ! ATOM O6 OC311 -0.650 ! ATOM HO6 HCP1 0.420 ! ! BOND C1 O1 C1 H1 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 !IMPR C2 C1 O1 H1 old definition IMPR C1 C2 O1 H1 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC C1 C2 C3 C4 1.6170 111.59 180.00 110.42 1.5369 IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 IC C3 C2 C1 O1 1.5000 113.80 180.00 124.00 1.2050 IC O1 C2 *C1 H1 1.4350 108.07 180.00 105.35 1.0997 IC C3 C1 *C2 O2 1.5300 111.59 120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) IC C3 C1 *C2 H2 1.4226 109.42 -120.00 109.09 1.1814 !-120 for D IC C1 C2 O2 HO2 1.6170 109.42 -60.00 99.72 0.9669 IC C4 C2 *C3 O3 1.5369 110.42 120.00 111.02 1.4276 ! 120 for D (in aldoses/ketoses) IC C4 C2 *C3 H3 1.4276 111.02 -120.00 106.54 1.1878 !-120 for D IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 IC C5 C3 *C4 O4 1.5320 110.20 120.00 112.07 1.3955 ! 120 for D (in aldoses/ketoses) IC C5 C3 *C4 H4 1.3955 112.07 -120.00 113.60 1.0969 !-120 for D IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D (in aldoses/ketoses) IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 IC O6 C5 *C6 H62 1.0511 106.59 -120.00 106.23 1.0677 IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9350 PATC FIRS NONE LAST NONE RESI PSICOS 0.000 ! D-Psicose, open, free ketose GROU ! ATOM C1 CC322 0.090 ! O1-HO1 ATOM H11 HCA2 0.090 ! | ATOM H12 HCA2 0.090 ! H11-C1-H12 ATOM O1 OC311 -0.650 ! | ATOM HO1 HCP1 0.420 ! C2=O2 !Charges similar to acetone, erh 1/09 ATOM C2 CC2O3 0.400 ! | ATOM O2 OC2D3 -0.480 ! H3-C3-O3-HO3 ! | ATOM C3 CC312 0.180 ! H4-C4-O4-HO4 ATOM H3 HCA1 0.090 ! | ATOM O3 OC311 -0.650 ! H5-C5-O5-HO5 ATOM HO3 HCP1 0.420 ! | GROU ! H61-C6-H62 ATOM C4 CC312 0.140 ! | ATOM H4 HCA1 0.090 ! O6-HO6 ATOM O4 OC311 -0.650 ! ATOM HO4 HCP1 0.420 ! GROU ! ATOM C5 CC312 0.140 ! ATOM H5 HCA1 0.090 ! ATOM O5 OC311 -0.650 ! ATOM HO5 HCP1 0.420 ! GROU ! ATOM C6 CC322 0.050 ! ATOM H61 HCA2 0.090 ! ATOM H62 HCA2 0.090 ! ATOM O6 OC311 -0.650 ! ATOM HO6 HCP1 0.420 ! ! BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 BOND C2 O2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 IMPR C2 C1 C3 O2 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC C1 C2 C3 C4 1.6170 111.59 180.00 110.42 1.5369 IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 IC C3 C2 C1 O1 1.5000 116.00 180.00 108.89 1.4200 IC C2 C1 O1 HO1 1.6170 108.07 180.00 109.97 0.9462 IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 IC O1 C2 *C1 H1 1.4350 108.07 180.00 105.35 1.0997 IC C3 C1 *C2 O2 1.5300 111.59 180.00 109.42 1.4226 IC C4 C2 *C3 O3 1.5369 110.42 120.00 111.02 1.4276 ! 120 for D (in aldoses/ketoses) IC C4 C2 *C3 H3 1.4276 111.02 -120.00 106.54 1.1878 !-120 for D IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 IC C5 C3 *C4 O4 1.5320 110.20 120.00 112.07 1.3955 ! 120 for D (in aldoses/ketoses) IC C5 C3 *C4 H4 1.3955 112.07 -120.00 113.60 1.0969 !-120 for D IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D (in aldoses/ketoses) IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 IC O6 C5 *C6 H62 1.0511 106.59 -120.00 106.23 1.0677 IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9350 RESI INI1 0.000 ! cyclic myi-inositol ! GROU ! ATOM C1 CC3161 0.140 ! ATOM H1 HCA1 0.090 ! ATOM O1 OC311 -0.650 ! O5-HO5 O6-HO6 ATOM HO1 HCP1 0.420 ! | / GROU ! H5-C5----C6 ATOM C2 CC3161 0.140 ! / /\ ATOM H2 HCA1 0.090 ! H4 / H6 \ H1 ATOM O2 OC311 -0.650 ! \/ HO3 \ / ATOM HO2 HCP1 0.420 ! C4 | C1 GROU ! / \ O3 H2 / \ ATOM C3 CC3161 0.140 ! HO4-O4 \| | / O1-HO1 ATOM H3 HCA1 0.090 ! C3---C2 ATOM O3 OC311 -0.650 ! | | ATOM HO3 HCP1 0.420 ! H3 O2-HO2 GROU ! ATOM C4 CC3161 0.140 ! ATOM H4 HCA1 0.090 ! ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C5 CC3161 0.140 ATOM H5 HCA1 0.090 ATOM O5 OC311 -0.650 ATOM HO5 HCP1 0.420 GROU ATOM C6 CC3161 0.140 ATOM H6 HCA1 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H1 O1 HO1 C1 C6 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H6 BOND C6 O6 O6 HO6 C5 O5 O5 HO5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC C1 C2 C3 C4 1.5530 107.31 -59.93 109.11 1.5612 IC C2 C3 C4 C5 1.4341 109.11 59.27 114.44 1.4654 IC C3 C2 C1 O1 1.4341 107.31 -175.79 117.69 1.4086 IC C3 C4 C5 C6 1.5612 114.44 -55.48 109.80 1.5350 IC C4 C5 C6 C1 1.4654 109.80 55.05 107.18 1.5598 IC C2 C3 C4 O4 1.4341 109.11 -177.27 106.06 1.4595 IC C3 C4 C5 O5 1.5612 114.44 171.27 114.28 1.4386 IC C2 C3 C4 H4 1.4341 109.11 -64.25 106.39 1.1684 IC O1 C1 C2 O2 1.4086 117.69 51.01 111.79 1.4490 IC O1 C1 C2 H2 1.4086 117.69 -61.28 98.22 1.1105 IC C3 C4 C5 H5 1.5612 114.44 52.34 110.34 1.0922 IC O1 C2 *C1 H1 1.4086 117.69 121.05 110.98 1.1834 IC O2 C1 *C2 C3 1.4490 111.79 133.20 107.31 1.4341 IC O3 C4 *C3 H3 1.4537 110.99 114.31 113.73 1.1394 IC O3 C2 *C3 C4 1.4537 105.59 119.36 109.11 1.5612 IC O4 C3 *C4 C5 1.4595 106.06 -123.46 114.44 1.4654 IC C6 C4 *C5 O5 1.5350 109.80 -133.25 114.28 1.4386 IC C4 C5 O5 HO5 1.4654 114.28 -73.20 108.55 0.9726 IC C4 C5 C6 O6 1.4654 109.80 -179.24 110.87 1.4043 IC C2 C1 O1 HO1 1.5530 117.69 -165.05 114.27 0.9451 IC C1 C2 O2 HO2 1.5530 111.79 -31.80 115.65 0.9404 IC C2 C3 O3 HO3 1.4341 105.59 37.19 107.10 0.9920 IC C3 C4 O4 HO4 1.5612 106.06 35.00 105.15 0.9686 IC C5 C6 O6 HO6 1.5350 110.87 51.35 112.65 0.9879 IC C4 C5 C6 H6 1.4654 109.80 -58.40 111.34 1.0796 PATC FIRS NONE LAST NONE RESI INI2 0.000 ! cyclic epi-inositol ! GROU ! ATOM C1 CC3161 0.140 ! ATOM H1 HCA1 0.090 ! ATOM O1 OC311 -0.650 ! O5-HO5 O6-HO6 ATOM HO1 HCP1 0.420 ! | / GROU ! H5-C5----C6 ATOM C5 CC3161 0.140 ! / /\ ATOM H5 HCA1 0.090 ! H4 / H6 \ H1 ATOM O5 OC311 -0.650 ! \/ HO3 \ / ATOM HO5 HCP1 0.420 ! C4 | C1 GROU ! / \ O3 H2 / \ ATOM C2 CC3161 0.140 ! HO4-O4 \| | / O1-HO1 ATOM H2 HCA1 0.090 ! C3---C2 ATOM O2 OC311 -0.650 ! | | ATOM HO2 HCP1 0.420 ! H3 O2-HO2 GROU ! ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ATOM C4 CC3161 0.140 ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC3161 0.140 ATOM H6 HCA1 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H1 O1 HO1 C1 C6 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H6 BOND C6 O6 O6 HO6 C5 O5 O5 HO5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC C1 C2 C3 C4 1.5857 105.54 -52.21 116.84 1.4863 IC C2 C3 C4 C5 1.5491 116.84 53.10 109.72 1.4862 IC C3 C2 C1 O1 1.5491 105.54 178.07 111.80 1.4160 IC C3 C4 C5 C6 1.4863 109.72 -55.09 112.05 1.5150 IC C4 C5 C6 C1 1.4862 112.05 61.73 109.25 1.4866 IC C2 C3 C4 O4 1.5491 116.84 173.26 112.79 1.4481 IC C3 C4 C5 O5 1.4863 109.72 -177.93 114.90 1.4564 IC C2 C3 C4 H4 1.5491 116.84 -66.87 112.11 1.0857 IC O1 C1 C2 O2 1.4160 111.80 61.23 107.20 1.3789 IC O1 C1 C2 H2 1.4160 111.80 -61.61 111.15 1.0970 IC C3 C4 C5 H5 1.4863 109.72 61.83 105.37 1.1096 IC O1 C2 *C1 H1 1.4160 111.80 111.42 103.32 1.1097 IC O2 C1 *C2 C3 1.3789 107.20 116.84 105.54 1.5491 IC O3 C4 *C3 H3 1.4319 107.22 119.50 102.96 1.1864 IC O3 C2 *C3 C4 1.4319 107.38 120.40 116.84 1.4863 IC O4 C3 *C4 C5 1.4481 112.79 -120.16 109.72 1.4862 IC C6 C4 *C5 O5 1.5150 112.05 -122.84 114.90 1.4564 IC C4 C5 O5 HO5 1.4862 114.90 -35.31 106.98 0.9716 IC C4 C5 C6 O6 1.4862 112.05 -67.61 111.78 1.4447 IC C2 C1 O1 HO1 1.5857 111.80 -81.89 102.48 0.9902 IC C1 C2 O2 HO2 1.5857 107.20 21.01 116.73 0.9638 IC C2 C3 O3 HO3 1.5491 107.38 22.82 110.10 0.9389 IC C3 C4 O4 HO4 1.4863 112.79 65.14 100.89 0.9815 IC C5 C6 O6 HO6 1.5150 111.78 -69.76 108.04 0.9678 IC C4 C5 C6 H6 1.4862 112.05 179.59 105.14 1.1218 PATC FIRS NONE LAST NONE RESI INI3 0.000 ! cyclic allo-inositol ! GROU ! ATOM C1 CC3161 0.140 ! ATOM H1 HCA1 0.090 ! ATOM O1 OC311 -0.650 ! O5-HO5 O6-HO6 ATOM HO1 HCP1 0.420 ! | / GROU ! H5-C5----C6 ATOM C5 CC3161 0.140 ! / /\ ATOM H5 HCA1 0.090 ! H4 / H6 \ H1 ATOM O5 OC311 -0.650 ! \/ HO3 \ / ATOM HO5 HCP1 0.420 ! C4 | C1 GROU ! / \ O3 H2 / \ ATOM C2 CC3161 0.140 ! HO4-O4 \| | / O1-HO1 ATOM H2 HCA1 0.090 ! C3---C2 ATOM O2 OC311 -0.650 ! | | ATOM HO2 HCP1 0.420 ! H3 O2-HO2 GROU ! ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ATOM C4 CC3161 0.140 ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC3161 0.140 ATOM H6 HCA1 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H1 O1 HO1 C1 C6 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H6 BOND C6 O6 O6 HO6 C5 O5 O5 HO5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC C1 C2 C3 C4 1.5975 112.20 52.30 109.96 1.5735 IC C2 C3 C4 C5 1.5893 109.96 -50.28 112.65 1.5205 IC C3 C2 C1 O1 1.5893 112.20 62.08 109.30 1.4095 IC C3 C4 C5 C6 1.5735 112.65 52.32 114.65 1.5455 IC C4 C5 C6 C1 1.5205 114.65 -54.93 111.58 1.5167 IC C2 C3 C4 O4 1.5893 109.96 72.50 110.08 1.4172 IC C3 C4 C5 O5 1.5735 112.65 177.95 112.67 1.4182 IC C2 C3 C4 H4 1.5893 109.96 -171.59 106.26 1.0989 IC C1 C2 C3 H3 1.5975 112.20 -65.52 111.91 1.0875 IC O1 C1 C2 O2 1.4095 109.30 -69.67 112.98 1.3843 IC C1 C2 C3 O3 1.5975 112.20 174.94 109.61 1.4280 IC O1 C1 C2 H2 1.4095 109.30 173.79 101.66 1.0913 IC C3 C4 C5 H5 1.5735 112.65 -70.51 113.19 1.0991 IC O1 C2 *C1 H1 1.4095 109.30 124.45 105.27 1.0988 IC O2 C1 *C2 C3 1.3843 112.98 131.75 112.20 1.5893 IC O3 C4 *C3 H3 1.4280 111.28 -117.07 106.24 1.0875 IC O3 C2 *C3 C4 1.4280 109.61 -122.64 109.96 1.5735 IC O4 C3 *C4 C5 1.4172 110.08 -122.78 112.65 1.5205 IC C6 C4 *C5 O5 1.5455 114.65 125.63 112.67 1.4182 IC C4 C5 O5 HO5 1.5205 112.67 -63.56 98.13 0.9831 IC C4 C5 C6 O6 1.5205 114.65 68.97 107.64 1.4395 IC C2 C1 O1 HO1 1.5975 109.30 83.42 109.23 0.9576 IC C1 C2 O2 HO2 1.5975 112.98 -136.65 106.93 0.9786 IC C2 C3 O3 HO3 1.5893 109.61 86.54 109.26 0.9444 IC C3 C4 O4 HO4 1.5735 110.08 51.12 110.65 0.9693 IC C5 C6 O6 HO6 1.5455 107.64 -32.04 106.51 0.9912 IC C4 C5 C6 H6 1.5205 114.65 -170.89 104.65 1.0958 PATC FIRS NONE LAST NONE RESI INI4 0.000 ! cyclic l-chiro-inositol ! GROU ! ATOM C1 CC3161 0.140 ! ATOM H1 HCA1 0.090 ! ATOM O1 OC311 -0.650 ! O5-HO5 O6-HO6 ATOM HO1 HCP1 0.420 ! | / GROU ! H5-C5----C6 ATOM C5 CC3161 0.140 ! / /\ ATOM H5 HCA1 0.090 ! H4 / H6 \ H1 ATOM O5 OC311 -0.650 ! \/ HO3 \ / ATOM HO5 HCP1 0.420 ! C4 | C1 GROU ! / \ O3 H2 / \ ATOM C2 CC3161 0.140 ! HO4-O4 \| | / O1-HO1 ATOM H2 HCA1 0.090 ! C3---C2 ATOM O2 OC311 -0.650 ! | | ATOM HO2 HCP1 0.420 ! H3 O2-HO2 GROU ! ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ATOM C4 CC3161 0.140 ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC3161 0.140 ATOM H6 HCA1 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H1 O1 HO1 C1 C6 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H6 BOND C6 O6 O6 HO6 C5 O5 O5 HO5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC C1 C2 C3 C4 1.5740 105.16 58.42 113.42 1.4855 IC C2 C3 C4 C5 1.4644 113.42 -53.08 113.80 1.5305 IC C3 C2 C1 O1 1.4644 105.16 63.40 115.79 1.3814 IC C3 C4 C5 C6 1.4855 113.80 46.77 109.75 1.5215 IC C4 C5 C6 C1 1.5305 109.75 -53.36 110.80 1.4416 IC C2 C3 C4 O4 1.4644 113.42 178.17 113.65 1.4325 IC C3 C4 C5 O5 1.4855 113.80 169.65 113.09 1.4286 IC C2 C3 C4 H4 1.4644 113.42 59.58 110.61 1.1498 IC C1 C2 C3 H3 1.5740 105.16 -57.64 110.94 1.1157 IC O1 C1 C2 O2 1.3814 115.79 -59.46 109.52 1.3913 IC C1 C2 C3 O3 1.5740 105.16 179.81 108.46 1.4338 IC O1 C1 C2 H2 1.3814 115.79 -179.44 103.85 1.0993 IC C3 C4 C5 H5 1.4855 113.80 -71.41 107.97 1.1124 IC O1 C2 *C1 H1 1.3814 115.79 115.70 104.48 1.1174 IC O2 C1 *C2 C3 1.3913 109.52 122.85 105.16 1.4644 IC O3 C4 *C3 H3 1.4338 109.12 -118.63 103.56 1.1157 IC O3 C2 *C3 C4 1.4338 108.46 -121.39 113.42 1.4855 IC O4 C3 *C4 C5 1.4325 113.65 128.74 113.80 1.5305 IC C6 C4 *C5 O5 1.5215 109.75 122.89 113.09 1.4286 IC C4 C5 O5 HO5 1.5305 113.09 -85.28 109.66 0.9400 IC C4 C5 C6 O6 1.5305 109.75 68.97 109.31 1.4497 IC C2 C1 O1 HO1 1.5740 115.79 69.79 102.92 0.9892 IC C1 C2 O2 HO2 1.5740 109.52 139.42 115.26 0.9357 IC C2 C3 O3 HO3 1.4644 108.46 -162.07 107.98 0.9637 IC C3 C4 O4 HO4 1.4855 113.65 166.02 99.93 0.9451 IC C5 C6 O6 HO6 1.5215 109.31 152.41 113.08 0.9748 IC C4 C5 C6 H6 1.5305 109.75 -168.18 103.15 1.1311 PATC FIRS NONE LAST NONE RESI INI5 0.000 ! cyclic muco-inositol ! GROU ! ATOM C1 CC3161 0.140 ! ATOM H1 HCA1 0.090 ! ATOM O1 OC311 -0.650 ! O5-HO5 O6-HO6 ATOM HO1 HCP1 0.420 ! | / GROU ! H5-C5----C6 ATOM C5 CC3161 0.140 ! / /\ ATOM H5 HCA1 0.090 ! H4 / H6 \ H1 ATOM O5 OC311 -0.650 ! \/ HO3 \ / ATOM HO5 HCP1 0.420 ! C4 | C1 GROU ! / \ O3 H2 / \ ATOM C2 CC3161 0.140 ! HO4-O4 \| | / O1-HO1 ATOM H2 HCA1 0.090 ! C3---C2 ATOM O2 OC311 -0.650 ! | | ATOM HO2 HCP1 0.420 ! H3 O2-HO2 GROU ! ATOM C3 CC3161 0.140 ! ATOM H3 HCA1 0.090 ! ATOM O3 OC311 -0.650 ! ATOM HO3 HCP1 0.420 ! GROU ATOM C4 CC3161 0.140 ATOM H4 HCA1 0.090 ATOM O4 OC311 -0.650 ATOM HO4 HCP1 0.420 GROU ATOM C6 CC3161 0.140 ATOM H6 HCA1 0.090 ATOM O6 OC311 -0.650 ATOM HO6 HCP1 0.420 ! BOND C1 O1 C1 H1 O1 HO1 C1 C6 C1 C2 BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H6 BOND C6 O6 O6 HO6 C5 O5 O5 HO5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC C1 C2 C3 C4 1.4979 109.56 52.88 109.76 1.4642 IC C2 C3 C4 C5 1.5120 109.76 -61.62 111.99 1.4932 IC C3 C2 C1 O1 1.5120 109.56 175.45 111.65 1.4353 IC C3 C4 C5 C6 1.4642 111.99 64.66 106.41 1.5193 IC C4 C5 C6 C1 1.4932 106.41 -59.87 108.52 1.4864 IC C2 C3 C4 O4 1.5120 109.76 70.28 114.33 1.4063 IC C3 C4 C5 O5 1.4642 111.99 -172.02 111.44 1.4489 IC C2 C3 C4 H4 1.5120 109.76 -179.72 112.06 1.1357 IC C1 C2 C3 H3 1.4979 109.56 169.46 107.46 1.1292 IC O1 C1 C2 O2 1.4353 111.65 -52.78 120.83 1.4150 IC C1 C2 C3 O3 1.4979 109.56 -77.37 115.42 1.4650 IC O1 C1 C2 H2 1.4353 111.65 62.49 105.79 1.1543 IC C3 C4 C5 H5 1.4642 111.99 -50.16 105.18 1.1938 IC O1 C2 *C1 H1 1.4353 111.65 -105.08 101.84 1.1025 IC O2 C1 *C2 C3 1.4150 120.83 -131.78 109.56 1.5120 IC O3 C4 *C3 H3 1.4650 113.83 112.33 107.48 1.1292 IC O3 C2 *C3 C4 1.4650 115.42 130.25 109.76 1.4642 IC O4 C3 *C4 C5 1.4063 114.33 -131.90 111.99 1.4932 IC C6 C4 *C5 O5 1.5193 106.41 123.31 111.44 1.4489 IC C4 C5 O5 HO5 1.4932 111.44 -170.85 112.60 0.9756 IC C4 C5 C6 O6 1.4932 106.41 179.19 112.32 1.3870 IC C2 C1 O1 HO1 1.4979 111.65 -13.46 112.02 0.9797 IC C1 C2 O2 HO2 1.4979 120.83 -83.39 101.92 0.9639 IC C2 C3 O3 HO3 1.5120 115.42 -54.05 119.02 0.9777 IC C3 C4 O4 HO4 1.4642 114.33 -173.03 102.19 0.9893 IC C5 C6 O6 HO6 1.5193 112.32 154.66 104.77 0.9679 IC C4 C5 C6 H6 1.4932 106.41 59.35 113.49 1.0572 PATC FIRS NONE LAST NONE !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! Furanose monosaccharides; erh 10/24/07!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! RESI ADEO 0.00 ! alpha-Deoxy-Ribose GROUP ATOM O4 OC3C51 -0.40 ! ATOM C1 CC3152 0.34 ! ATOM H1 HCA1 0.09 ! HO5--O5 ATOM O1 OC311 -0.65 ! \ O4 ATOM HO1 HCP1 0.42 ! H51--C5 / \ H1 ATOM C4 CC3153 0.11 ! / \ / \ / ATOM H4 HCA1 0.09 ! H52 C4 C1 GROUP ! / \ / \ ATOM C5 CC321 0.05 ! H4 \ / O1--HO1 ATOM H51 HCA2 0.09 ! C3----C2 ATOM H52 HCA2 0.09 ! / \ / \ ATOM O5 OC311 -0.65 ! HO3--O3 H3 H21 H22 ATOM HO5 HCP1 0.42 ! GROUP ! ATOM C2 CC3251 -0.18 ! ATOM H21 HCA2 0.09 ! ATOM H22 HCA2 0.09 ! GROUP ! ATOM C3 CC3151 0.14 ! ATOM H3 HCA1 0.09 ! ATOM O3 OC311 -0.65 ! ATOM HO3 HCP1 0.42 ! BOND O4 C1 C1 H1 C1 O1 O1 HO1 BOND C1 C2 C2 H21 C2 H22 C2 C3 BOND C3 H3 C3 O3 O3 HO3 C3 C4 BOND C4 H4 C4 O4 C4 C5 C5 H51 BOND C5 H52 C5 O5 O5 HO5 ! IC table; from minimized geometry IC C4 O4 C1 C2 1.4309 108.67 -19.01 106.25 1.5278 IC O4 C1 C2 C3 1.4258 106.25 -8.82 103.23 1.5178 IC C1 C2 C3 C4 1.5278 103.23 31.05 101.83 1.5232 IC C3 O4 *C4 C5 1.5232 101.44 124.05 113.01 1.5448 IC C3 O4 *C4 H4 1.5232 101.44 -115.42 106.74 1.1134 IC O4 C4 C5 O5 1.4309 113.01 -178.27 111.12 1.4304 IC C4 C5 O5 HO5 1.5448 111.12 -87.73 110.40 0.9643 IC O4 C4 *C5 H51 2.4824 32.04 59.71 109.84 1.1020 IC O4 C4 *C5 H52 2.4824 32.04 -58.37 108.86 1.1027 IC C2 O4 *C1 O1 1.5278 106.25 119.87 110.66 1.3905 IC O4 C1 O1 HO1 1.4258 110.66 60.11 106.63 0.9584 IC C2 O4 *C1 H1 1.5278 106.25 -119.86 107.45 1.1137 IC C3 C1 *C2 H21 1.5178 103.23 118.42 111.24 1.1030 IC C3 C1 *C2 H22 1.5178 103.23 -122.05 112.95 1.0962 IC C2 C4 *C3 O3 1.5178 101.83 -120.07 112.49 1.4116 IC C4 C3 O3 HO3 1.5232 112.49 -53.93 107.21 0.9673 IC C2 C4 *C3 H3 1.5178 101.83 117.41 109.93 1.1144 RESI BDEO 0.00 ! beta-Deoxy-Ribose GROUP ! ATOM O4 OC3C51 -0.40 ! ATOM C1 CC3152 0.34 ! ATOM H1 HCA1 0.09 ! HO5--O5 ATOM O1 OC311 -0.65 ! \ O4 ATOM HO1 HCP1 0.42 ! H51--C5 / \ O1--HO1 ATOM C4 CC3153 0.11 ! / \ / \ / ATOM H4 HCA1 0.09 ! H52 C4 C1 GROUP ! / \ / \ ATOM C5 CC321 0.05 ! H4 \ / H1 ATOM H51 HCA2 0.09 ! C3----C2 ATOM H52 HCA2 0.09 ! / \ / \ ATOM O5 OC311 -0.65 ! HO3--O3 H3 H21 H22 ATOM HO5 HCP1 0.42 ! GROUP ! ATOM C2 CC3251 -0.18 ! ATOM H21 HCA2 0.09 ! ATOM H22 HCA2 0.09 ! GROUP ! ATOM C3 CC3151 0.14 ! ATOM H3 HCA1 0.09 ! ATOM O3 OC311 -0.65 ! ATOM HO3 HCP1 0.42 ! BOND O4 C1 C1 H1 C1 O1 O1 HO1 BOND C1 C2 C2 H21 C2 H22 C2 C3 BOND C3 H3 C3 O3 O3 HO3 C3 C4 BOND C4 H4 C4 O4 C4 C5 C5 H51 BOND C5 H52 C5 O5 O5 HO5 ! IC table; from minimized geometry* IC C4 O4 C1 C2 1.4309 108.67 -19.01 106.25 1.5278 IC O4 C1 C2 C3 1.4258 106.25 -8.82 103.23 1.5178 IC C1 C2 C3 C4 1.5278 103.23 31.05 101.83 1.5232 IC C3 O4 *C4 C5 1.5232 101.44 124.05 113.01 1.5448 IC C3 O4 *C4 H4 1.5232 101.44 -115.42 106.74 1.1134 IC O4 C4 C5 O5 1.4309 113.01 -178.27 111.12 1.4304 IC C4 C5 O5 HO5 1.5448 111.12 -87.73 110.40 0.9643 IC O4 C4 *C5 H51 2.4824 32.04 59.71 109.84 1.1020 IC O4 C4 *C5 H52 2.4824 32.04 -58.37 108.86 1.1027 IC C2 O4 *C1 O1 1.5278 106.25 -119.87 110.66 1.3905 IC O4 C1 O1 HO1 1.4258 110.66 60.11 106.63 0.9584 IC C2 O4 *C1 H1 1.5278 106.25 119.86 107.45 1.1137 IC C3 C1 *C2 H21 1.5178 103.23 118.42 111.24 1.1030 IC C3 C1 *C2 H22 1.5178 103.23 -122.05 112.95 1.0962 IC C2 C4 *C3 O3 1.5178 101.83 -120.07 112.49 1.4116 IC C4 C3 O3 HO3 1.5232 112.49 -53.93 107.21 0.9673 IC C2 C4 *C3 H3 1.5178 101.83 117.41 109.93 1.1144 RESI ARIB 0.00 ! alpha-Ribose GROUP ATOM O4 OC3C51 -0.40 ! ATOM C1 CC3152 0.34 ! ATOM H1 HCA1 0.09 ! HO5--O5 ATOM O1 OC311 -0.65 ! \ O4 ATOM HO1 HCP1 0.42 ! H51--C5 / \ H1 ATOM C4 CC3153 0.11 ! / \ / \ / ATOM H4 HCA1 0.09 ! H52 C4 C1 GROUP ! / \ / \ ATOM C5 CC321 0.05 ! H4 \ / O1--HO1 ATOM H51 HCA2 0.09 ! C3----C2 ATOM H52 HCA2 0.09 ! / \ / \ ATOM O5 OC311 -0.65 ! HO3--O3 H3 O2 H2 ATOM HO5 HCP1 0.42 ! | GROUP ! HO2 ATOM C2 CC3151 0.14 ! ATOM H2 HCA1 0.09 ! ATOM O2 OC311 -0.65 ! ATOM HO2 HCP1 0.42 ! GROUP ! ATOM C3 CC3151 0.14 ! ATOM H3 HCA1 0.09 ! ATOM O3 OC311 -0.65 ! ATOM HO3 HCP1 0.42 ! BOND O4 C1 C1 H1 C1 O1 O1 HO1 BOND C1 C2 C2 H2 C2 O2 O2 HO2 BOND C2 C3 C3 H3 C3 O3 O3 HO3 BOND C3 C4 C4 H4 C4 C5 C4 O4 BOND C5 H51 C5 H52 C5 O5 O5 HO5 ! IC table; from minimized geometry* IC C4 O4 C1 C2 1.4343 107.06 -43.51 102.91 1.5564 IC O4 C1 C2 C3 1.4227 102.91 29.68 103.27 1.5615 IC C1 C2 C3 C4 1.5564 103.27 -6.90 103.97 1.5386 IC C3 O4 *C4 C5 1.5386 104.85 125.17 112.30 1.5446 IC C3 O4 *C4 H4 1.5386 104.85 -116.42 106.12 1.1143 IC O4 C4 C5 O5 1.4343 112.30 -178.59 110.88 1.4293 IC C4 C5 O5 HO5 1.5446 110.88 -86.85 110.49 0.9639 IC O5 C4 *C5 H51 1.4293 110.88 119.78 108.95 1.1027 IC O5 C4 *C5 H52 1.4293 110.88 -122.02 109.96 1.1020 IC C2 O4 *C1 O1 1.5564 102.91 122.54 109.76 1.4025 IC O4 C1 O1 HO1 1.4227 109.76 66.79 107.33 0.9584 IC C2 O4 *C1 H1 1.5564 102.91 -117.68 108.69 1.1117 IC C3 C1 *C2 H2 1.5615 103.27 -113.35 106.87 1.1124 IC C3 C1 *C2 O2 1.5615 103.27 127.46 116.16 1.4278 IC C1 C2 O2 HO2 1.5564 116.16 -81.77 106.00 0.9665 IC C2 C4 *C3 O3 1.5615 103.97 -125.04 111.07 1.4263 IC C2 C4 *C3 H3 1.5615 103.97 115.28 109.94 1.1126 IC C4 C3 O3 HO3 1.5386 111.07 -77.15 108.40 0.9644 IC C2 C4 *C3 H4 1.5615 103.97 -95.69 28.61 2.1867 RESI BRIB 0.00 ! beta-Ribose GROUP ATOM O4 OC3C51 -0.40 ! ATOM C1 CC3152 0.34 ! ATOM H1 HCA1 0.09 ! HO5--O5 ATOM O1 OC311 -0.65 ! \ O4 ATOM HO1 HCP1 0.42 ! H51--C5 / \ O1--HO1 ATOM C4 CC3153 0.11 ! / \ / \ / ATOM H4 HCA1 0.09 ! H52 C4 C1 GROUP ! / \ / \ ATOM C5 CC321 0.05 ! H4 \ / H1 ATOM H51 HCA2 0.09 ! C3----C2 ATOM H52 HCA2 0.09 ! / \ / \ ATOM O5 OC311 -0.65 ! HO3--O3 H3 O2 H2 ATOM HO5 HCP1 0.42 ! | GROUP ! HO2 ATOM C2 CC3151 0.14 ! ATOM H2 HCA1 0.09 ! ATOM O2 OC311 -0.65 ! ATOM HO2 HCP1 0.42 ! GROUP ! ATOM C3 CC3151 0.14 ! ATOM H3 HCA1 0.09 ! ATOM O3 OC311 -0.65 ! ATOM HO3 HCP1 0.42 ! BOND O4 C1 C1 H1 C1 O1 O1 HO1 BOND C1 C2 C2 H2 C2 O2 O2 HO2 BOND C2 C3 C3 H3 C3 O3 O3 HO3 BOND C3 C4 C4 H4 C4 C5 C4 O4 BOND C5 H51 C5 H52 C5 O5 O5 HO5 ! IC table; from minimized geometry* IC C4 O4 C1 C2 1.4343 107.06 -43.51 102.91 1.5564 IC O4 C1 C2 C3 1.4227 102.91 29.68 103.27 1.5615 IC C1 C2 C3 C4 1.5564 103.27 -6.90 103.97 1.5386 IC C3 O4 *C4 C5 1.5386 104.85 125.17 112.30 1.5446 IC C3 O4 *C4 H4 1.5386 104.85 -116.42 106.12 1.1143 IC O4 C4 C5 O5 1.4343 112.30 -178.59 110.88 1.4293 IC C4 C5 O5 HO5 1.5446 110.88 -86.85 110.49 0.9639 IC O5 C4 *C5 H51 1.4293 110.88 119.78 108.95 1.1027 IC O5 C4 *C5 H52 1.4293 110.88 -122.02 109.96 1.1020 IC C2 O4 *C1 O1 1.5564 102.91 -122.54 109.76 1.4025 IC O4 C1 O1 HO1 1.4227 109.76 66.79 107.33 0.9584 IC C2 O4 *C1 H1 1.5564 102.91 117.68 108.69 1.1117 IC C3 C1 *C2 H2 1.5615 103.27 -113.35 106.87 1.1124 IC C3 C1 *C2 O2 1.5615 103.27 127.46 116.16 1.4278 IC C1 C2 O2 HO2 1.5564 116.16 -81.77 106.00 0.9665 IC C2 C4 *C3 O3 1.5615 103.97 -125.04 111.07 1.4263 IC C2 C4 *C3 H3 1.5615 103.97 115.28 109.94 1.1126 IC C4 C3 O3 HO3 1.5386 111.07 -77.15 108.40 0.9644 IC C2 C4 *C3 H4 1.5615 103.97 -95.69 28.61 2.1867 RESI AARB 0.00 ! alpha-Arabinose GROUP ATOM O4 OC3C51 -0.40 ! ATOM C1 CC3152 0.34 ! ATOM H1 HCA1 0.09 ! HO5--O5 ATOM O1 OC311 -0.65 ! \ O4 ATOM HO1 HCP1 0.42 ! H51--C5 / \ H1 ATOM C4 CC3153 0.11 ! / \ / \ / ATOM H4 HCA1 0.09 ! H52 C4 C1 GROUP ! / \ / \ ATOM C5 CC321 0.05 ! H4 \ / O1--HO1 ATOM H51 HCA2 0.09 ! C3----C2 ATOM H52 HCA2 0.09 ! / \ / \ ATOM O5 OC311 -0.65 ! HO3--O3 H3 H2 O2 ATOM HO5 HCP1 0.42 ! | GROUP ! HO2 ATOM C2 CC3151 0.14 ! ATOM H2 HCA1 0.09 ! ATOM O2 OC311 -0.65 ! ATOM HO2 HCP1 0.42 ! GROUP ! ATOM C3 CC3151 0.14 ! ATOM H3 HCA1 0.09 ! ATOM O3 OC311 -0.65 ! ATOM HO3 HCP1 0.42 ! BOND O4 C1 C1 H1 C1 O1 O1 HO1 BOND C1 C2 C2 H2 C2 O2 O2 HO2 BOND C2 C3 C3 H3 C3 O3 O3 HO3 BOND C3 C4 C4 H4 C4 C5 C4 O4 BOND C5 H51 C5 H52 C5 O5 O5 HO5 ! IC table; from minimized geometry* IC C4 O4 C1 C2 1.4319 108.67 -17.05 106.71 1.5578 IC O4 C1 C2 C3 1.4302 106.71 -10.12 102.15 1.5355 IC C1 C2 C3 C4 1.5578 102.15 31.25 101.91 1.5267 IC C3 O4 *C4 C5 1.5267 102.62 124.20 112.49 1.5454 IC C3 O4 *C4 H4 1.5267 102.62 -115.89 106.69 1.1135 IC O4 C4 C5 O5 1.4319 112.49 -179.23 111.10 1.4305 IC C4 C5 O5 HO5 1.5454 111.10 -93.06 110.47 0.9646 IC O5 C4 *C5 H51 1.4305 111.10 119.95 108.87 1.1029 IC O5 C4 *C5 H52 1.4305 111.10 -122.01 109.82 1.1021 IC C2 O4 *C1 O1 1.5578 106.71 122.01 110.02 1.3992 IC O4 C1 O1 HO1 1.4302 110.02 65.19 106.88 0.9590 IC C2 O4 *C1 H1 1.5578 106.71 -118.66 107.16 1.1129 IC C3 C1 *C2 H2 1.5355 102.15 115.71 109.19 1.1138 IC C3 C1 *C2 O2 1.5355 102.15 -121.95 114.37 1.4285 IC C1 C2 O2 HO2 1.5578 114.37 -171.75 108.32 0.9638 IC C2 C4 *C3 O3 1.5355 101.91 -122.00 112.32 1.4206 IC C2 C4 *C3 H3 1.5355 101.91 116.42 109.37 1.1143 IC C4 C3 O3 HO3 1.5267 112.32 -53.24 107.21 0.9692 IC C2 C4 *C3 H4 1.5355 101.91 -71.04 28.67 2.1783 RESI BARB 0.00 ! beta-Arabinose GROUP ATOM O4 OC3C51 -0.40 ! ATOM C1 CC3152 0.34 ! ATOM H1 HCA1 0.09 ! HO5--O5 ATOM O1 OC311 -0.65 ! \ O4 ATOM HO1 HCP1 0.42 ! H51--C5 / \ H1 ATOM C4 CC3153 0.11 ! / \ / \ / ATOM H4 HCA1 0.09 ! H52 C4 C1 GROUP ! / \ / \ ATOM C5 CC321 0.05 ! H4 \ / O1--HO1 ATOM H51 HCA2 0.09 ! C3----C2 ATOM H52 HCA2 0.09 ! / \ / \ ATOM O5 OC311 -0.65 ! HO3--O3 H3 H2 O2 ATOM HO5 HCP1 0.42 ! | GROUP ! HO2 ATOM C2 CC3151 0.14 ! ATOM H2 HCA1 0.09 ! ATOM O2 OC311 -0.65 ! ATOM HO2 HCP1 0.42 ! GROUP ! ATOM C3 CC3151 0.14 ! ATOM H3 HCA1 0.09 ! ATOM O3 OC311 -0.65 ! ATOM HO3 HCP1 0.42 ! BOND O4 C1 C1 H1 C1 O1 O1 HO1 BOND C1 C2 C2 H2 C2 O2 O2 HO2 BOND C2 C3 C3 H3 C3 O3 O3 HO3 BOND C3 C4 C4 H4 C4 C5 C4 O4 BOND C5 H51 C5 H52 C5 O5 O5 HO5 ! IC table; from minimized geometry* IC C4 O4 C1 C2 1.4319 108.67 -17.05 106.71 1.5578 IC O4 C1 C2 C3 1.4302 106.71 -10.12 102.15 1.5355 IC C1 C2 C3 C4 1.5578 102.15 31.25 101.91 1.5267 IC C3 O4 *C4 C5 1.5267 102.62 124.20 112.49 1.5454 IC C3 O4 *C4 H4 1.5267 102.62 -115.89 106.69 1.1135 IC O4 C4 C5 O5 1.4319 112.49 -179.23 111.10 1.4305 IC C4 C5 O5 HO5 1.5454 111.10 -93.06 110.47 0.9646 IC O5 C4 *C5 H51 1.4305 111.10 119.95 108.87 1.1029 IC O5 C4 *C5 H52 1.4305 111.10 -122.01 109.82 1.1021 IC C2 O4 *C1 O1 1.5578 106.71 -122.01 110.02 1.3992 IC O4 C1 O1 HO1 1.4302 110.02 65.19 106.88 0.9590 IC C2 O4 *C1 H1 1.5578 106.71 118.66 107.16 1.1129 IC C3 C1 *C2 H2 1.5355 102.15 115.71 109.19 1.1138 IC C3 C1 *C2 O2 1.5355 102.15 -121.95 114.37 1.4285 IC C1 C2 O2 HO2 1.5578 114.37 -171.75 108.32 0.9638 IC C2 C4 *C3 O3 1.5355 101.91 -122.00 112.32 1.4206 IC C2 C4 *C3 H3 1.5355 101.91 116.42 109.37 1.1143 IC C4 C3 O3 HO3 1.5267 112.32 -53.24 107.21 0.9692 IC C2 C4 *C3 H4 1.5355 101.91 -71.04 28.67 2.1783 RESI ALYF 0.00 ! alpha-Lyxofuranose GROUP ATOM O4 OC3C51 -0.40 ! ATOM C1 CC3152 0.34 ! ATOM H1 HCA1 0.09 ! HO5--O5 ATOM O1 OC311 -0.65 ! \ O4 ATOM HO1 HCP1 0.42 ! H51--C5 / \ H1 ATOM C4 CC3153 0.11 ! / \ / \ / ATOM H4 HCA1 0.09 ! H52 C4 C1 GROUP ! / \ / \ ATOM C5 CC321 0.05 ! H4 \ / O1--HO1 ATOM H51 HCA2 0.09 ! C3----C2 ATOM H52 HCA2 0.09 ! / \ / \ ATOM O5 OC311 -0.65 ! H3 O3 H2 O2 ATOM HO5 HCP1 0.42 ! | | GROUP ! HO3 HO2 ATOM C2 CC3151 0.14 ! ATOM H2 HCA1 0.09 ! ATOM O2 OC311 -0.65 ! ATOM HO2 HCP1 0.42 ! GROUP ! ATOM C3 CC3151 0.14 ! ATOM H3 HCA1 0.09 ! ATOM O3 OC311 -0.65 ! ATOM HO3 HCP1 0.42 ! BOND O4 C1 C1 H1 C1 O1 O1 HO1 BOND C1 C2 C2 H2 C2 O2 O2 HO2 BOND C2 C3 C3 H3 C3 O3 O3 HO3 BOND C3 C4 C4 H4 C4 C5 C4 O4 BOND C5 H51 C5 H52 C5 O5 O5 HO5 ! IC table; from minimized geometry* IC C4 O4 C1 C2 1.4315 107.76 -22.45 106.42 1.5606 IC O4 C1 C2 C3 1.4298 106.42 -6.06 102.41 1.5494 IC C1 C2 C3 C4 1.5606 102.41 29.67 101.01 1.5315 IC C3 O4 *C4 C5 1.5315 102.23 127.07 113.37 1.5469 IC C3 O4 *C4 H4 1.5315 102.23 -114.55 106.16 1.1145 IC O4 C4 C5 O5 1.4315 113.37 172.78 110.88 1.4279 IC C4 C5 O5 HO5 1.5469 110.88 -89.23 111.11 0.9627 IC O5 C4 *C5 H51 1.4279 110.88 120.67 109.96 1.1012 IC O5 C4 *C5 H52 1.4279 110.88 -120.92 109.55 1.1021 IC C2 O4 *C1 O1 1.5606 106.42 121.62 109.95 1.3992 IC O4 C1 O1 HO1 1.4298 109.95 66.51 107.28 0.9594 IC C2 O4 *C1 H1 1.5606 106.42 -119.08 107.39 1.1123 IC C3 C1 *C2 H2 1.5494 102.41 115.35 109.45 1.1122 IC C3 C1 *C2 O2 1.5494 102.41 -123.37 114.05 1.4282 IC C1 C2 O2 HO2 1.5606 114.05 104.03 106.69 0.9675 IC C2 C4 *C3 O3 1.5494 101.01 118.58 111.21 1.4279 IC C2 C4 *C3 H3 1.5494 101.01 -119.18 112.30 1.1095 IC C4 C3 O3 HO3 1.5315 111.21 -32.26 108.53 0.9635 IC C2 C4 *C3 H4 1.5494 101.01 -68.34 28.96 2.1721 RESI BLYF 0.00 ! beta-Lyxofuranose GROUP ATOM O4 OC3C51 -0.40 ! ATOM C1 CC3152 0.34 ! ATOM H1 HCA1 0.09 ! HO5--O5 ATOM O1 OC311 -0.65 ! \ O4 ATOM HO1 HCP1 0.42 ! H51--C5 / \ H1 ATOM C4 CC3153 0.11 ! / \ / \ / ATOM H4 HCA1 0.09 ! H52 C4 C1 GROUP ! / \ / \ ATOM C5 CC321 0.05 ! H4 \ / O1--HO1 ATOM H51 HCA2 0.09 ! C3----C2 ATOM H52 HCA2 0.09 ! / \ / \ ATOM O5 OC311 -0.65 ! H3 O3 H2 O2 ATOM HO5 HCP1 0.42 ! | | GROUP ! HO3 HO2 ATOM C2 CC3151 0.14 ! ATOM H2 HCA1 0.09 ! ATOM O2 OC311 -0.65 ! ATOM HO2 HCP1 0.42 ! GROUP ! ATOM C3 CC3151 0.14 ! ATOM H3 HCA1 0.09 ! ATOM O3 OC311 -0.65 ! ATOM HO3 HCP1 0.42 ! BOND O4 C1 C1 H1 C1 O1 O1 HO1 BOND C1 C2 C2 H2 C2 O2 O2 HO2 BOND C2 C3 C3 H3 C3 O3 O3 HO3 BOND C3 C4 C4 H4 C4 C5 C4 O4 BOND C5 H51 C5 H52 C5 O5 O5 HO5 ! IC table; from minimized geometry* IC C4 O4 C1 C2 1.4315 107.76 -22.45 106.42 1.5606 IC O4 C1 C2 C3 1.4298 106.42 -6.06 102.41 1.5494 IC C1 C2 C3 C4 1.5606 102.41 29.67 101.01 1.5315 IC C3 O4 *C4 C5 1.5315 102.23 127.07 113.37 1.5469 IC C3 O4 *C4 H4 1.5315 102.23 -114.55 106.16 1.1145 IC O4 C4 C5 O5 1.4315 113.37 172.78 110.88 1.4279 IC C4 C5 O5 HO5 1.5469 110.88 -89.23 111.11 0.9627 IC O5 C4 *C5 H51 1.4279 110.88 120.67 109.96 1.1012 IC O5 C4 *C5 H52 1.4279 110.88 -120.92 109.55 1.1021 IC C2 O4 *C1 O1 1.5606 106.42 -121.62 109.95 1.3992 IC O4 C1 O1 HO1 1.4298 109.95 66.51 107.28 0.9594 IC C2 O4 *C1 H1 1.5606 106.42 119.08 107.39 1.1123 IC C3 C1 *C2 H2 1.5494 102.41 115.35 109.45 1.1122 IC C3 C1 *C2 O2 1.5494 102.41 -123.37 114.05 1.4282 IC C1 C2 O2 HO2 1.5606 114.05 104.03 106.69 0.9675 IC C2 C4 *C3 O3 1.5494 101.01 118.58 111.21 1.4279 IC C2 C4 *C3 H3 1.5494 101.01 -119.18 112.30 1.1095 IC C4 C3 O3 HO3 1.5315 111.21 -32.26 108.53 0.9635 IC C2 C4 *C3 H4 1.5494 101.01 -68.34 28.96 2.1721 RESI AXYF 0.00 ! alpha-Xylofuranose GROUP ATOM O4 OC3C51 -0.40 ! ATOM C1 CC3152 0.34 ! ATOM H1 HCA1 0.09 ! HO5--O5 ATOM O1 OC311 -0.65 ! \ O4 ATOM HO1 HCP1 0.42 ! H51--C5 / \ H1 ATOM C4 CC3153 0.11 ! / \ / \ / ATOM H4 HCA1 0.09 ! H52 C4 C1 GROUP ! / \ / \ ATOM C5 CC321 0.05 ! H4 \ / O1--HO1 ATOM H51 HCA2 0.09 ! C3----C2 ATOM H52 HCA2 0.09 ! / \ / \ ATOM O5 OC311 -0.65 ! H3 O3 O2 H2 ATOM HO5 HCP1 0.42 ! | | GROUP ! HO3 HO2 ATOM C2 CC3151 0.14 ! ATOM H2 HCA1 0.09 ! ATOM O2 OC311 -0.65 ! ATOM HO2 HCP1 0.42 ! GROUP ! ATOM C3 CC3151 0.14 ! ATOM H3 HCA1 0.09 ! ATOM O3 OC311 -0.65 ! ATOM HO3 HCP1 0.42 ! BOND O4 C1 C1 H1 C1 O1 O1 HO1 BOND C1 C2 C2 H2 C2 O2 O2 HO2 BOND C2 C3 C3 H3 C3 O3 O3 HO3 BOND C3 C4 C4 H4 C4 C5 C4 O4 BOND C5 H51 C5 H52 C5 O5 O5 HO5 ! IC table; from minimized geometry* IC C4 O4 C1 C2 1.4368 109.21 7.17 106.92 1.5609 IC O4 C1 C2 C3 1.4288 106.92 -29.31 100.61 1.5256 IC C1 C2 C3 C4 1.5609 100.61 38.33 101.22 1.5366 IC C3 O4 *C4 C5 1.5366 105.95 126.07 111.10 1.5466 IC C3 O4 *C4 H4 1.5366 105.95 -115.62 106.41 1.1129 IC O4 C4 C5 O5 1.4368 111.10 -170.12 111.17 1.4292 IC C4 C5 O5 HO5 1.5466 111.17 -86.81 110.69 0.9637 IC O5 C4 *C5 H51 1.4292 111.17 119.44 108.73 1.1031 IC O5 C4 *C5 H52 1.4292 111.17 -122.76 110.12 1.1017 IC C2 O4 *C1 O1 1.5609 106.92 123.12 110.19 1.4024 IC O4 C1 O1 HO1 1.4288 110.19 60.16 106.38 0.9603 IC C2 O4 *C1 H1 1.5609 106.92 -117.24 106.84 1.1130 IC C3 C1 *C2 H2 1.5256 100.61 -119.80 111.22 1.1086 IC C3 C1 *C2 O2 1.5256 100.61 116.99 113.84 1.4299 IC C1 C2 O2 HO2 1.5609 113.84 25.15 106.11 0.9678 IC C2 C4 *C3 O3 1.5256 101.22 116.82 111.32 1.4223 IC C2 C4 *C3 H3 1.5256 101.22 -120.45 112.39 1.1104 IC C4 C3 O3 HO3 1.5366 111.32 68.17 107.50 0.9664 IC C2 C4 *C3 H4 1.5256 101.22 -77.82 29.09 2.1676 RESI BXYF 0.00 ! beta-Xylofuranose GROUP ATOM O4 OC3C51 -0.40 ! ATOM C1 CC3152 0.34 ! ATOM H1 HCA1 0.09 ! HO5--O5 ATOM O1 OC311 -0.65 ! \ O4 ATOM HO1 HCP1 0.42 ! H51--C5 / \ H1 ATOM C4 CC3153 0.11 ! / \ / \ / ATOM H4 HCA1 0.09 ! H52 C4 C1 GROUP ! / \ / \ ATOM C5 CC321 0.05 ! H4 \ / O1--HO1 ATOM H51 HCA2 0.09 ! C3----C2 ATOM H52 HCA2 0.09 ! / \ / \ ATOM O5 OC311 -0.65 ! H3 O3 O2 H2 ATOM HO5 HCP1 0.42 ! | | GROUP ! HO3 HO2 ATOM C2 CC3151 0.14 ! ATOM H2 HCA1 0.09 ! ATOM O2 OC311 -0.65 ! ATOM HO2 HCP1 0.42 ! GROUP ! ATOM C3 CC3151 0.14 ! ATOM H3 HCA1 0.09 ! ATOM O3 OC311 -0.65 ! ATOM HO3 HCP1 0.42 ! BOND O4 C1 C1 H1 C1 O1 O1 HO1 BOND C1 C2 C2 H2 C2 O2 O2 HO2 BOND C2 C3 C3 H3 C3 O3 O3 HO3 BOND C3 C4 C4 H4 C4 C5 C4 O4 BOND C5 H51 C5 H52 C5 O5 O5 HO5 ! IC table; from minimized geometry* IC C4 O4 C1 C2 1.4368 109.21 7.17 106.92 1.5609 IC O4 C1 C2 C3 1.4288 106.92 -29.31 100.61 1.5256 IC C1 C2 C3 C4 1.5609 100.61 38.33 101.22 1.5366 IC C3 O4 *C4 C5 1.5366 105.95 126.07 111.10 1.5466 IC C3 O4 *C4 H4 1.5366 105.95 -115.62 106.41 1.1129 IC O4 C4 C5 O5 1.4368 111.10 -170.12 111.17 1.4292 IC C4 C5 O5 HO5 1.5466 111.17 -86.81 110.69 0.9637 IC O5 C4 *C5 H51 1.4292 111.17 119.44 108.73 1.1031 IC O5 C4 *C5 H52 1.4292 111.17 -122.76 110.12 1.1017 IC C2 O4 *C1 O1 1.5609 106.92 -123.12 110.19 1.4024 IC O4 C1 O1 HO1 1.4288 110.19 60.16 106.38 0.9603 IC C2 O4 *C1 H1 1.5609 106.92 117.24 106.84 1.1130 IC C3 C1 *C2 H2 1.5256 100.61 -119.80 111.22 1.1086 IC C3 C1 *C2 O2 1.5256 100.61 116.99 113.84 1.4299 IC C1 C2 O2 HO2 1.5609 113.84 25.15 106.11 0.9678 IC C2 C4 *C3 O3 1.5256 101.22 116.82 111.32 1.4223 IC C2 C4 *C3 H3 1.5256 101.22 -120.45 112.39 1.1104 IC C4 C3 O3 HO3 1.5366 111.32 68.17 107.50 0.9664 IC C2 C4 *C3 H4 1.5256 101.22 -77.82 29.09 2.1676 !erh 3/19/08 RESI AFRU 0.00 ! alpha-Fructofuranose GROUP ATOM O5 OC3C51 -0.40 ! ATOM C2 CC3051 0.43 ! H61 H62 H11 H12 ATOM O2 OC311 -0.65 ! \ / O5 \ / ATOM HO2 HCP1 0.42 ! HO6-O6--C6 / \ C1--O1-HO1 ATOM C5 CC3153 0.11 ! \ / \ / ATOM H5 HCA1 0.09 ! C5 C2 GROUP ! / \ / \ ATOM C6 CC321 0.05 ! H5 \ / O2--HO2 ATOM H61 HCA2 0.09 ! C4----C3 ATOM H62 HCA2 0.09 ! / \ / \ ATOM O6 OC311 -0.65 ! H4 O4 O3 H3 ATOM HO6 HCP1 0.42 ! | | GROUP ! HO4 HO3 ATOM C1 CC321 0.05 ! ATOM H11 HCA2 0.09 ! ATOM H12 HCA2 0.09 ! ATOM O1 OC311 -0.65 ! ATOM HO1 HCP1 0.42 ! GROUP ! ATOM C3 CC3151 0.14 ! ATOM H3 HCA1 0.09 ! ATOM O3 OC311 -0.65 ! ATOM HO3 HCP1 0.42 ! GROUP ! ATOM C4 CC3151 0.14 ! ATOM H4 HCA1 0.09 ! ATOM O4 OC311 -0.65 ! ATOM HO4 HCP1 0.42 ! BOND O5 C2 C2 C1 C2 O2 O2 HO2 BOND C2 C3 C3 H3 C3 O3 O3 HO3 BOND C3 C4 C4 H4 C4 O4 O4 HO4 BOND C4 C5 C5 H5 C5 C6 C5 O5 BOND C6 H61 C6 H62 C6 O6 O6 HO6 BOND C1 H11 C1 H12 C1 O1 O1 HO1 ! IC table; from minimized geometry* IC C5 O5 C2 C3 1.4395 110.18 -3.87 105.48 1.5648 IC O5 C2 C3 C4 1.4336 105.48 -22.42 101.84 1.5306 IC C2 C3 C4 C5 1.5648 101.84 38.32 100.70 1.5279 IC C4 O5 *C5 C6 1.5279 103.59 125.05 112.69 1.5464 IC C4 O5 *C5 H5 1.5279 103.59 -115.88 106.71 1.1148 IC O5 C5 C6 O6 1.4395 112.69 61.06 111.04 1.4266 IC C5 C6 O6 HO6 1.5464 111.04 -54.34 109.23 0.9640 IC O6 C5 *C6 H61 1.4266 111.04 120.13 109.35 1.1026 IC O6 C5 *C6 H62 1.4266 111.04 -121.07 109.82 1.1014 IC C3 O5 *C2 O2 1.5648 105.48 118.28 109.92 1.4008 IC O5 C2 O2 HO2 1.4336 109.92 74.40 106.34 0.9587 IC C4 C2 *C3 H3 1.5306 101.84 113.46 108.58 1.1157 IC C4 C2 *C3 O3 1.5306 101.84 -124.07 116.26 1.4342 IC C2 C3 O3 HO3 1.5648 116.26 -110.77 108.92 0.9651 IC C3 C5 *C4 O4 1.5306 100.70 -121.44 112.56 1.4204 IC C3 C5 *C4 H4 1.5306 100.70 116.39 109.75 1.1135 IC C5 C4 O4 HO4 1.5279 112.56 -173.27 109.31 0.9636 IC C3 C5 *C4 H5 1.5306 100.70 -71.96 28.83 2.1752 IC C5 O5 C2 C1 1.4395 110.18 -125.10 106.36 1.5716 IC O5 C2 C1 H11 1.4336 106.36 64.27 108.72 1.1000 IC O5 C2 C1 H12 1.4336 106.36 -52.00 108.02 1.1012 IC O5 C2 C1 O1 1.4336 106.36 -172.81 115.31 1.4354 IC C2 C1 O1 HO1 1.5716 115.31 -62.37 108.51 0.9672 IC O1 C2 *C1 H11 1.4354 115.31 -122.91 108.72 1.1000 IC O1 C2 *C1 H12 1.4354 115.31 120.81 108.02 1.1012 RESI BFRU 0.00 ! beta-Fructofuranose GROUP ATOM O5 OC3C51 -0.40 ! ATOM C2 CC3051 0.43 ! H61 H62 H11 H12 ATOM O2 OC311 -0.65 ! \ / O5 \ / ATOM HO2 HCP1 0.42 ! HO6-O6--C6 / \ C1--O1-HO1 ATOM C5 CC3153 0.11 ! \ / \ / ATOM H5 HCA1 0.09 ! C5 C2 GROUP ! / \ / \ ATOM C6 CC321 0.05 ! H5 \ / O2--HO2 ATOM H61 HCA2 0.09 ! C4----C3 ATOM H62 HCA2 0.09 ! / \ / \ ATOM O6 OC311 -0.65 ! H4 O4 O3 H3 ATOM HO6 HCP1 0.42 ! | | GROUP ! HO4 HO3 ATOM C1 CC321 0.05 ! ATOM H11 HCA2 0.09 ! ATOM H12 HCA2 0.09 ! ATOM O1 OC311 -0.65 ! ATOM HO1 HCP1 0.42 ! GROUP ! ATOM C3 CC3151 0.14 ! ATOM H3 HCA1 0.09 ! ATOM O3 OC311 -0.65 ! ATOM HO3 HCP1 0.42 ! GROUP ! ATOM C4 CC3151 0.14 ! ATOM H4 HCA1 0.09 ! ATOM O4 OC311 -0.65 ! ATOM HO4 HCP1 0.42 ! BOND O5 C2 C2 C1 C2 O2 O2 HO2 BOND C2 C3 C3 H3 C3 O3 O3 HO3 BOND C3 C4 C4 H4 C4 O4 O4 HO4 BOND C4 C5 C5 H5 C5 C6 C5 O5 BOND C6 H61 C6 H62 C6 O6 O6 HO6 BOND C1 H11 C1 H12 C1 O1 O1 HO1 ! IC table; from minimized geometry* IC C5 O5 C2 C3 1.4445 110.17 24.54 103.90 1.5535 IC O5 C2 C3 C4 1.4287 103.90 -39.46 100.37 1.5308 IC C2 C3 C4 C5 1.5535 100.37 38.82 101.99 1.5367 IC C4 O5 *C5 C6 1.5367 106.18 125.52 112.09 1.5470 IC C4 O5 *C5 H5 1.5367 106.18 -116.60 106.00 1.1142 IC O5 C5 C6 O6 1.4445 112.09 59.25 111.08 1.4266 IC C5 C6 O6 HO6 1.5470 111.08 -58.47 108.57 0.9643 IC O6 C5 *C6 H61 1.4266 111.08 120.33 109.39 1.1023 IC O6 C5 *C6 H62 1.4266 111.08 -120.82 109.55 1.1021 IC C3 O5 *C2 O2 1.5535 103.90 -118.22 109.18 1.4035 IC O5 C2 O2 HO2 1.4287 109.18 159.12 104.91 0.9617 IC C4 C2 *C3 H3 1.5308 100.37 114.40 108.58 1.1131 IC C4 C2 *C3 O3 1.5308 100.37 -122.50 115.94 1.4351 IC C2 C3 O3 HO3 1.5535 115.94 -76.65 108.79 0.9673 IC C3 C5 *C4 O4 1.5308 101.99 -122.06 112.87 1.4204 IC C3 C5 *C4 H4 1.5308 101.99 116.11 109.34 1.1142 IC C5 C4 O4 HO4 1.5367 112.87 -177.81 108.59 0.9641 IC C3 C5 *C4 H5 1.5308 101.99 -88.31 28.76 2.1807 IC C5 O5 C2 C1 1.4445 110.17 145.62 109.90 1.5622 IC O5 C2 C1 H11 1.4287 109.90 62.33 108.75 1.1018 IC O5 C2 C1 H12 1.4287 109.90 -54.09 107.90 1.1015 IC O5 C2 C1 O1 1.4287 109.90 -174.69 113.93 1.4392 IC C2 C1 O1 HO1 1.5622 113.93 -99.33 109.99 0.9653 IC O1 C2 *C1 H11 1.4392 113.93 -122.98 108.75 1.1018 IC O1 C2 *C1 H12 1.4392 113.93 120.60 107.90 1.1015 !! PATCHES for the disaccharides !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! diaxial 1<->1 linkage use for alpha,alpha(1<->1) trehalose ! crystals used for TREHAL03, YOXFOG, YOXFUM PRES 11aa 0.22 ! axial to C1 and axial to C1' 1<->1 dele atom 1HO1 dele atom 2O1 dele atom 2HO1 ATOM 1C1 CC3162 0.29 ! ATOM 1O1 OC302 -0.36 ! ATOM 2C1 CC3162 0.29 ! BOND 1O1 2C1 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC 1O5 1C1 1O1 2C1 1.4759 106.06 103.46 121.25 1.4128 IC 1C1 1O1 2C1 2O5 1.3408 121.25 103.54 107.68 1.4504 IC 1O1 2C1 2O5 2C5 1.4128 107.68 64.56 108.29 1.4499 IC 2O5 1O1 *2C1 2H1 1.4504 107.68 -109.80 112.98 1.0897 !axial-equatorial 1<->1 linkage for alpha,beta(1<->1) trehalose ! crystal used for TIQDUS PRES 11ab 0.22 ! axial to C1 and equat to C1' 1<->1 dele atom 1HO1 dele atom 2O1 dele atom 2HO1 ATOM 1C1 CC3162 0.29 ! ATOM 1O1 OC302 -0.36 ! ATOM 2C1 CC3162 0.29 ! BOND 1O1 2C1 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC 1O5 1C1 1O1 2C1 1.4879 109.36 121.75 114.93 1.3543 IC 1C1 1O1 2C1 2O5 1.4072 114.93 51.80 105.04 1.4974 IC 1O1 2C1 2O5 2C5 1.3543 105.04 167.51 110.75 1.4328 IC 2O5 1O1 *2C1 2H1 1.4974 105.04 111.19 99.50 1.1284 ! equatorial-equatorial 1<->1 linkage for beta,beta (1<->) trehalose ! crystal disaccharide used for WACHOX PRES 11bb 0.22 ! equat to C1 and equat to C1' 1<->1 dele atom 1HO1 dele atom 2O1 dele atom 2HO1 ATOM 1C1 CC3162 0.29 ! ATOM 1O1 OC302 -0.36 ! ATOM 2C1 CC3162 0.29 ! BOND 1O1 2C1 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC 1O5 1C1 1O1 2C1 1.4568 111.54 -56.58 115.54 1.3686 IC 1C1 1O1 2C1 2O5 1.3693 115.54 -79.64 103.31 1.4023 IC 1O1 2C1 2O5 2C5 1.3686 103.31 172.18 110.20 1.4519 IC 2O5 1O1 *2C1 2H1 1.4023 103.31 127.53 109.38 1.0973 ! axial-axial 1->2 linkage ! use for FABYOW axial mannopyranose PRES 12aa 0.02 ! (i)1->2(i-1) axial at C1 and axial at C2 dele atom 1HO2 dele atom 2HO1 dele atom 2O1 ATOM 1C2 CC3161 0.09 ! ATOM 1O2 OC301 -0.36 ! ATOM 2C1 CC3162 0.29 ! BOND 1O2 2C1 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC 1C1 1C2 1O2 2C1 1.4748 111.74 -132.81 112.92 1.4036 ! psi IC 1C2 1O2 2C1 2O5 1.4675 112.92 47.16 109.48 1.4290 ! phi IC 1O2 2O5 *2C1 2C2 1.4040 109.52 -123.53 112.51 1.5077 IC 2O5 1O2 *2C1 2H1 1.4290 109.48 -116.61 107.55 1.1057 ! axial-equatorial 1->2 linkage ! use for RESMOR alpha mannose (1->2) beta glucose PRES 12ab 0.02 ! (i)1->2(i-1) axial at C1 and equatorial at C2 dele atom 1HO2 dele atom 2HO1 dele atom 2O1 ATOM 1C2 CC3161 0.09 ! ATOM 1O2 OC301 -0.36 ! ATOM 2C1 CC3162 0.29 ! BOND 1O2 2C1 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC 1C1 1C2 1O2 2C1 1.5772 113.82 115.32 117.71 1.4039 ! psi IC 1C2 1O2 2C1 2O5 1.4740 117.71 86.93 109.52 1.3790 ! phi IC 1O2 2O5 *2C1 2C2 1.4042 109.49 -123.49 112.48 1.5063 IC 2O5 1O2 *2C1 2H1 1.3790 109.52 -116.62 107.54 1.1057 ! equatorial-axial 1->2 linkage PRES 12ba 0.02 ! (i)1->2(i-1) equatorial at C1 and axial at C2 dele atom 1HO2 dele atom 2HO1 dele atom 2O1 ATOM 1C2 CC3161 0.09 ! ATOM 1O2 OC301 -0.36 ! ATOM 2C1 CC3162 0.29 ! BOND 1O2 2C1 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC 1C1 1C2 1O2 2C1 1.4742 111.77 -132.78 118.52 1.3902 ! psi IC 1C2 1O2 2C1 2O5 1.5137 118.52 -168.07 108.63 1.4500 ! phi IC 1O2 2O5 *2C1 2C2 1.3903 108.62 122.16 110.89 1.5315 IC 2O5 1O2 *2C1 2H1 1.4500 108.63 121.92 111.32 1.0837 ! equatorial-equatorial 1->2 linkage PRES 12bb 0.02 ! (i)1->2(i-1) equatorial at C1 and equatorial at C2 dele atom 1HO2 dele atom 2HO1 dele atom 2O1 ATOM 1C2 CC3161 0.09 ! ATOM 1O2 OC301 -0.36 ! ATOM 2C1 CC3162 0.29 ! BOND 1O2 2C1 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC 1C1 1C2 1O2 2C1 1.5351 110.95 117.14 118.52 1.3902 ! psi IC 1C2 1O2 2C1 2O5 1.5137 118.52 -168.07 108.63 1.4500 ! phi IC 1O2 2O5 *2C1 2C2 1.3904 108.66 122.06 110.85 1.5320 IC 2O5 1O2 *2C1 2H1 1.4500 108.63 121.92 111.32 1.0837 ! axial-axial 1->3 linkage PRES 13aa 0.02 ! (i)1->3(i-1) axial at C1 and axial at C3 dele atom 1HO3 dele atom 2HO1 dele atom 2O1 ATOM 1C3 CC3161 0.09 ! ATOM 1O3 OC301 -0.36 ! ATOM 2C1 CC3162 0.29 ! BOND 1O3 2C1 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC 1C2 1C3 1O3 2C1 1.5128 108.83 113.29 116.91 1.4039 ! psi IC 1C3 1O3 2C1 2O5 1.5110 116.91 65.46 109.52 1.4630 ! phi IC 1O3 2O5 *2C1 2C2 1.4040 109.53 -123.55 112.55 1.5070 IC 2O5 1O3 *2C1 2H1 1.4630 109.52 -116.62 107.54 1.1057 !axial-equatorial 1->3 linkage ! nigerose MOGLPR PRES 13ab 0.02 ! (i)1->3(i-1) axial at C1 and equatorial at C3 dele atom 1HO3 dele atom 2HO1 dele atom 2O1 ATOM 1C3 CC3161 0.09 ! ATOM 1O3 OC301 -0.36 ! ATOM 2C1 CC3162 0.29 ! BOND 1O3 2C1 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC 1C2 1C3 1O3 2C1 1.5353 112.07 -141.32 116.91 1.4039 ! psi IC 1C3 1O3 2C1 2O5 1.5110 116.91 65.46 109.52 1.4630 ! phi IC 1O3 2O5 *2C1 2C2 1.4039 109.51 -123.50 112.49 1.5071 IC 2O5 1O3 *2C1 2H1 1.4630 109.52 -116.62 107.54 1.1057 !equatorial-axial 1->3 linkage PRES 13ba 0.02 ! (i)1->3(i-1) equatorial at C1 and axial at C3 dele atom 1HO3 dele atom 2HO1 dele atom 2O1 ATOM 1C3 CC3161 0.09 ! ATOM 1O3 OC301 -0.36 ! ATOM 2C1 CC3162 0.29 ! BOND 1O3 2C1 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC 1C2 1C3 1O3 2C1 1.4976 117.50 -131.68 120.58 1.3902 ! psi IC 1C3 1O3 2C1 2O5 1.4319 120.58 -100.16 108.63 1.4470 ! phi IC 1O3 2O5 *2C1 2C2 1.3908 108.59 122.06 110.90 1.5312 IC 2O5 1O3 *2C1 2H1 1.4470 108.63 121.92 111.32 1.0837 ! equatorial (1->3) linkage ! LAMBIO3 beta glucose (1->3) beta glucose PRES 13bb 0.02 ! (i)1->3(i-1) equatorial at C1 and equatorial at C3 dele atom 1HO3 dele atom 2HO1 dele atom 2O1 ATOM 1C3 CC3161 0.09 ! ATOM 1O3 OC301 -0.36 ! ATOM 2C1 CC3162 0.29 ! BOND 1O3 2C1 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC 1C2 1C3 1O3 2C1 1.5129 108.83 -131.68 123.77 1.3902 ! psi IC 1C3 1O3 2C1 2O5 1.4801 123.77 -130.16 108.63 1.4780 ! phi IC 1O3 2O5 *2C1 2C2 1.3900 108.61 122.15 110.90 1.5311 IC 2O5 1O3 *2C1 2H1 1.4780 108.63 121.92 111.32 1.0837 ! axial-axial 1->4 linkage ! use when both units are galactose ! CITSIH10 PRES 14aa 0.02 ! (i)1->4(i-1) axial at C1 and axial at C4 dele atom 1HO4 dele atom 2HO1 dele atom 2O1 ATOM 1C4 CC3161 0.09 ! ATOM 1O4 OC301 -0.36 ! ATOM 2C1 CC3162 0.29 ! BOND 1O4 2C1 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC 1C3 1C4 1O4 2C1 1.5075 110.40 -86.29 119.44 1.4036 ! psi IC 1C4 1O4 2C1 2O5 1.4716 119.44 133.57 109.48 1.4490 ! phi IC 1O4 2O5 *2C1 2C2 1.4043 109.49 -123.48 112.48 1.5071 IC 2O5 1O4 *2C1 2H1 1.4490 109.48 -116.61 107.55 1.1057 ! axial-equatorial 1->4 linkage ! use for MALTOS11 PRES 14ab 0.02 ! (i)1->4(i-1) axial at C1 and equatorial at C4 dele atom 1HO4 dele atom 2HO1 dele atom 2O1 ATOM 1C4 CC3161 0.09 ! ATOM 1O4 OC301 -0.36 ! ATOM 2C1 CC3162 0.29 ! BOND 1O4 2C1 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC 1C3 1C4 1O4 2C1 1.5010 117.73 72.71 118.66 1.4036 ! psi IC 1C4 1O4 2C1 2O5 1.4919 118.66 48.64 109.48 1.4570 ! phi IC 1O4 2O5 *2C1 2C2 1.4035 109.46 -123.53 112.47 1.5061 IC 2O5 1O4 *2C1 2H1 1.4570 109.48 -116.61 107.55 1.1057 ! equatorial-axial 1->4 linkage PRES 14ba 0.02 ! (i)1->4(i-1) equatorial at C1 and axial at C4 dele atom 1HO4 dele atom 2HO1 dele atom 2O1 ATOM 1C4 CC3161 0.09 ! ATOM 1O4 OC301 -0.36 ! ATOM 2C1 CC3162 0.29 ! BOND 1O4 2C1 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC 1C3 1C4 1O4 2C1 1.5071 110.40 -86.30 121.00 1.3902 ! psi IC 1C4 1O4 2C1 2O5 1.4560 121.00 -130.97 108.63 1.4470 ! phi IC 1O4 2O5 *2C1 2C2 1.3906 108.61 122.12 110.87 1.5314 IC 2O5 1O4 *2C1 2H1 1.4470 108.63 121.92 111.32 1.0837 ! equatorial-equatorial 1->4 linkage ! LACTOS03, EYOCUQ01, CELLOB01 PRES 14bb 0.02 ! (i)1->4(i-1) equatorial at C1 and equatorial at C4 dele atom 1HO4 dele atom 2HO1 dele atom 2O1 ATOM 1C4 CC3161 0.09 ! ATOM 1O4 OC301 -0.36 ! ATOM 2C1 CC3162 0.29 ! BOND 1O4 2C1 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC 1C3 1C4 1O4 2C1 1.5009 110.76 81.86 121.00 1.3902 ! psi IC 1C4 1O4 2C1 2O5 1.4560 121.00 -130.97 108.63 1.4470 ! phi IC 1O4 2O5 *2C1 2C2 1.3896 108.63 122.12 110.87 1.5318 IC 2O5 1O4 *2C1 2H1 1.4470 108.63 121.92 111.32 1.0837 ! axial-equatorial 1->6 linkage ! MELBM01 ! galactose and glucose ! alpha,beta mellibiose hydrate PRES 16AT -0.07 ! (i)1->6(i-1) axial at C1 and equatorial at C6 dele atom 1HO6 dele atom 2HO1 dele atom 2O1 ATOM 1C6 CC321 0.00 ! ATOM 1O6 OC301 -0.36 ! ATOM 2C1 CC3162 0.29 ! BOND 1O6 2C1 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC 1C5 1C6 1O6 2C1 1.5266 104.41 178.98 111.56 1.4036 ! PSI IC 1C6 1O6 2C1 2O5 1.4492 111.56 71.24 109.48 1.4270 ! PHI IC 1O6 2O5 *2C1 2C2 1.4036 109.48 -123.55 112.46 1.5066 IC 2O5 1O6 *2C1 2H1 1.4270 109.48 -116.57 107.58 1.1054 ! equatorial-equatorial 1->6 linkage ! GENTBSO1 PRES 16BT -0.07 ! (i)1->6(i-1) equatorial at C1 and equatorial at C6 dele atom 1HO6 dele atom 2HO1 dele atom 2O1 ATOM 1C6 CC321 0.00 ! ATOM 1O6 OC301 -0.36 ! ATOM 2C1 CC3162 0.29 ! BOND 1O6 2C1 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC 1C5 1C6 1O6 2C1 1.5616 105.37 172.71 113.93 1.3902 ! PSI IC 1C6 1O6 2C1 2O5 1.4311 113.93 -63.49 108.63 1.4110 ! PHI IC 1O6 2O5 *2C1 2C2 1.3896 108.67 122.13 110.86 1.5323 IC 2O5 1O6 *2C1 2H1 1.4110 108.63 121.92 111.32 1.0837 !!!!!!!!!!!!!!!!!!! ! O-alkyl patches ! !!!!!!!!!!!!!!!!!!! PRES OMEA 0.11 ! og adding axial O-methyl to C1 on pyranose dele atom HO1 ATOM C1 CC3162 0.29 ! ATOM O1 OC301 -0.36 ! ATOM CM CC331 -0.09 ! ATOM HM1 HCA3 0.09 ! ATOM HM2 HCA3 0.09 ! ATOM HM3 HCA3 0.09 ! BOND O1 CM BOND CM HM1 CM HM2 CM HM3 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O5 C1 O1 CM 1.4477 109.89 66.08 108.74 1.4244 IC C1 O1 CM HM1 1.4355 108.74 59.11 111.44 1.0883 IC HM1 O1 *CM HM2 1.0883 111.44 119.69 113.64 1.0586 IC HM3 O1 *CM HM2 1.1131 110.64 -122.99 113.64 1.0586 PRES OMEB 0.11 ! og add equatorial O-methyl to C1 on pyranose dele atom HO1 ATOM C1 CC3162 0.29 ! ATOM O1 OC301 -0.36 ! ATOM CM CC331 -0.09 ! ATOM HM1 HCA3 0.09 ! ATOM HM2 HCA3 0.09 ! ATOM HM3 HCA3 0.09 ! BOND O1 CM BOND CM HM1 CM HM2 CM HM3 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O5 C1 O1 CM 1.4138 114.30 -66.36 108.55 1.4077 IC C1 O1 CM HM1 1.4353 108.55 41.11 109.39 1.0734 IC HM1 O1 *CM HM2 1.0734 109.39 129.90 119.45 1.0441 IC HM3 O1 *CM HM2 1.1148 107.24 -121.74 119.45 1.0441 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! O-alkyl patches for furanose ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! PRES OMEF 0.20 ! erh adding an O-methyl to C1 on THF dele atom H1A ATOM C1 CC312C 0.29 ! ATOM H1B HCA1C2 0.09 ! ATOM OM OC301 -0.36 ! ATOM CM CC331 -0.09 ! ATOM HM1 HCA3 0.09 ! ATOM HM2 HCA3 0.09 ! ATOM HM3 HCA3 0.09 ! BOND C1 OM OM CM BOND CM HM1 CM HM2 CM HM3 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O1 C1 OM CM 1.4477 109.89 66.08 108.74 1.4244 IC C1 OM CM HM1 1.4355 108.74 59.11 111.44 1.0883 IC HM1 OM *CM HM2 1.0883 111.44 119.69 113.64 1.0586 IC HM3 OM *CM HM2 1.1131 110.64 -122.99 113.64 1.0586 PRES FOMEA 0.11 ! erh adding alpha O-methyl to C1 on aldopentose dele atom HO1 ATOM C1 CC3152 0.29 ! ATOM O1 OC301 -0.36 ! ATOM CM CC331 -0.09 ! ATOM HM1 HCA3 0.09 ! ATOM HM2 HCA3 0.09 ! ATOM HM3 HCA3 0.09 ! BOND O1 CM BOND CM HM1 CM HM2 CM HM3 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O4 C1 O1 CM 1.4477 109.89 66.08 108.74 1.4244 IC C1 O1 CM HM1 1.4355 108.74 59.11 111.44 1.0883 IC HM1 O1 *CM HM2 1.0883 111.44 119.69 113.64 1.0586 IC HM3 O1 *CM HM2 1.1131 110.64 -122.99 113.64 1.0586 PRES FOMEB 0.11 ! erh add beta O-methyl to C1 on aldopentose dele atom HO1 ATOM C1 CC3152 0.29 ! ATOM O1 OC301 -0.36 ! ATOM CM CC331 -0.09 ! ATOM HM1 HCA3 0.09 ! ATOM HM2 HCA3 0.09 ! ATOM HM3 HCA3 0.09 ! BOND O1 CM BOND CM HM1 CM HM2 CM HM3 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O4 C1 O1 CM 1.4138 114.30 -66.36 108.55 1.4077 IC C1 O1 CM HM1 1.4353 108.55 41.11 109.39 1.0734 IC HM1 O1 *CM HM2 1.0734 109.39 129.90 119.45 1.0441 IC HM3 O1 *CM HM2 1.1148 107.24 -121.74 119.45 1.0441 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!PATCHES for the pyranose-furanose mixed di/polysaccharides !! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! PRES SUCR 0.00 ! pram; make sucrose, apply to AGLC,BFRU dele atom 1HO1 dele atom 2O2 dele atom 2HO2 GROU ATOM 1C1 CC3162 0.29 ! ATOM 1O1 OC302 -0.36 ! ATOM 2C2 CC3051 0.38 ! ATOM 1H1 HCA1 0.09 ! ATOM 1C5 CC3163 0.11 ! ATOM 1H5 HCA1 0.09 ! ATOM 1O5 OC3C61 -0.40 ! ATOM 2O5 OC3C51 -0.40 ! ATOM 2C5 CC3153 0.11 ! ATOM 2H5 HCA1 0.09 ! BOND 1O1 2C2 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC 1O5 1C1 1O1 2C2 1.4300 108.97 106.13 115.17 1.4632 IC 1C1 1O1 2C2 2O5 1.4159 115.17 -47.60 114.57 1.3880 IC 1O1 2C2 2O5 2C5 1.4632 114.57 -100.55 109.86 1.4233 IC 2O5 1O1 *2C2 2C1 1.3880 114.57 121.04 106.87 1.5052 PRES LCTL 0.02 ! pram; make lactulose, apply to BGAL,BFRU dele atom 1HO1 dele atom 2O4 dele atom 2HO4 ATOM 1C1 CC3162 0.29 ! ATOM 1O1 OC303 -0.36 ! ATOM 2C4 CC3151 0.09 ! BOND 1O1 2C4 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC 1O5 1C1 1O1 2C4 1.4515 114.15 -92.26 115.45 1.4008 IC 1C1 1O1 2C4 2C5 1.4006 115.45 176.86 109.78 1.5389 IC 1O1 2C4 2C5 2O5 1.4008 109.78 -135.17 108.07 1.4194 IC 2C5 1O1 *2C4 2H4 1.5389 109.78 128.08 113.16 1.1120 PRES MELZ 0.33 ! pram; make melezitose, apply to AGLC,BFRU,AGLC dele atom 1HO1 dele atom 2O2 dele atom 2HO2 dele atom 3HO1 dele atom 2O3 dele atom 2HO3 ATOM 1C1 CC3162 0.29 ! ATOM 1O1 OC302 -0.36 ! ATOM 2C2 CC3051 0.38 ! ATOM 3C1 CC3162 0.29 ! ATOM 3O1 OC303 -0.36 ! ATOM 2C3 CC3151 0.09 ! BOND 1O1 2C2 3O1 2C3 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC 1O5 1C1 1O1 2C2 1.4864 115.30 91.81 110.86 1.4247 IC 1C1 1O1 2C2 2O5 1.3862 110.86 -33.24 115.81 1.4155 IC 1O1 2C2 2O5 2C5 1.4247 115.81 -114.00 113.57 1.4046 IC 2O5 1O1 *2C2 2C1 1.4155 115.81 122.86 110.13 1.5127 IC 3O5 3C1 3O1 2C3 1.4242 109.54 96.75 115.32 1.4214 IC 3C1 3O1 2C3 2C2 1.3627 115.32 -102.67 124.93 1.5043 IC 3O1 2C3 2C4 2C5 1.4214 104.97 169.79 101.69 1.5772 IC 2C4 3O1 *2C3 2H3 1.5070 104.97 -120.20 108.70 1.1059 PRES RAFF 0.24 ! pram; make raffinose, apply to AGLC,BFRU,AGAL dele atom 1HO1 dele atom 1O6 dele atom 1HO6 dele atom 2O2 dele atom 2HO2 dele atom 3HO1 ATOM 1C1 CC3162 0.29 ! ATOM 1O1 OC302 -0.36 ! ATOM 2C2 CC3051 0.38 ! ATOM 1C6 CC321 0.00 ! ATOM 3O1 OC301 -0.36 ! ATOM 3C1 CC3162 0.29 ! BOND 1O1 2C2 3O1 1C6 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC 1O5 1C1 1O1 2C2 1.4330 109.61 95.81 116.11 1.4566 IC 1C1 1O1 2C2 2O5 1.4462 116.11 -7.56 118.83 1.4392 IC 1O1 2C2 2O5 2C5 1.4566 118.83 -122.51 107.48 1.4250 IC 2O5 1O1 *2C2 2C1 1.4392 118.83 114.24 111.93 1.5251 IC 3O1 1H62 *1C6 1H61 1.4658 106.63 -109.22 114.93 1.0580 IC 3O1 1C5 *1C6 1H62 1.4658 110.09 -115.22 106.51 1.1198 IC 1C4 1C5 1C6 3O1 1.5349 110.61 64.23 110.09 1.4658 IC 1C5 1C6 3O1 3C1 1.5047 110.09 -175.22 104.45 1.4109 IC 1C6 3O1 3C1 3O5 1.4658 104.45 63.16 116.89 1.4028 IC 3O5 3O1 *3C1 3C2 1.4028 116.89 119.18 104.50 1.5720 IC 3O5 3O1 *3C1 3H1 1.4028 116.89 -127.41 115.53 1.1554 IC 3O1 3C1 3O5 3C5 1.4109 116.89 52.69 110.57 1.4526 IC 3O1 3C1 3C2 3C3 1.4109 104.50 -59.33 109.43 1.4788 PRES KES 0.33 ! pram; make Kestose, apply to AGLC,BFRU,BFRU dele atom 1HO1 dele atom 2O2 dele atom 2HO2 dele atom 2HO1 dele atom 3O2 dele atom 3HO2 ATOM 1C1 CC3162 0.29 ! ATOM 1O1 OC302 -0.36 ! ATOM 2C2 CC3051 0.38 ! ATOM 2C1 CC321 0.00 ! ATOM 2O1 OC301 -0.36 ! ATOM 3C2 CC3051 0.38 ! BOND 1O1 2C2 2O1 3C2 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC 1O5 1C1 1O1 2C2 1.4008 113.50 51.54 123.30 1.4618 IC 1C1 1O1 2C2 2O5 1.4074 123.30 -54.14 116.69 1.4213 IC 1O1 2C2 2O5 2C5 1.4618 116.69 -109.67 107.68 1.4768 IC 2O5 1O1 *2C2 2C1 1.4213 116.69 130.90 107.46 1.4777 IC 2O5 2C2 2C1 2O1 1.4213 115.04 -169.03 107.87 1.4427 IC 2C2 2C1 2O1 3C2 1.4777 107.87 179.88 117.21 1.4349 IC 2C1 2O1 3C2 3O5 1.4427 117.21 -39.67 121.12 1.4697 IC 3O5 2O1 *3C2 3C1 1.4697 121.12 128.11 106.14 1.5693 PRES 6KES 0.33 ! pram; make 6-Kestose, apply to AGLC,BFRU,BFRU dele atom 1HO1 dele atom 2O2 dele atom 2HO2 dele atom 2HO6 dele atom 3O2 dele atom 3HO2 ATOM 1C1 CC3162 0.29 ! ATOM 1O1 OC302 -0.36 ! ATOM 2C2 CC3051 0.38 ! ATOM 2C6 CC321 0.00 ! ATOM 2O6 OC301 -0.36 ! ATOM 3C2 CC3051 0.38 ! BOND 1O1 2C2 2O6 3C2 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC 1O5 1C1 1O1 2C2 1.4445 117.22 61.40 115.79 1.4090 IC 1C1 1O1 2C2 2O5 1.3966 115.79 -64.84 114.77 1.4404 IC 1O1 2C2 2O5 2C5 1.4090 114.77 -124.86 109.61 1.4501 IC 2O5 1O1 *2C2 2C1 1.4404 114.77 117.26 113.37 1.4838 IC 2O5 2C5 2C6 2O6 1.4501 109.89 62.56 105.75 1.3648 IC 2C5 2C6 2O6 3C2 1.5298 105.75 153.21 114.75 1.3764 IC 2C6 2O6 3C2 3O5 1.3648 114.75 -57.88 109.92 1.4329 IC 3O5 2O6 *3C2 3C1 1.4329 109.92 120.58 116.21 1.5692 PRES IMAL -0.07 ! pram; make isomaltulose, apply to AGLC,BFRU dele atom 1HO1 dele atom 2O6 dele atom 2HO6 ATOM 1C1 CC3162 0.29 ! ATOM 1O1 OC301 -0.36 ! ATOM 2C6 CC321 0.00 ! BOND 1O1 2C6 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC 1O5 1C1 1O1 2C6 1.4274 113.06 68.37 118.23 1.4620 IC 1C1 1O1 2C6 2C5 1.3693 118.23 161.18 106.41 1.459 IC 1O1 2C6 2C5 2O5 1.4620 106.41 -63.39 106.10 1.4004 IC 1O1 2C5 *2C6 2H61 1.4620 106.41 120.34 105.02 1.1560 IC 1O1 2C5 *2C6 2H62 1.4620 106.41 -121.07 110.94 1.1468 PRES PLAN 0.24 ! pram; make PLANTE, apply to AGLC,BFRU,AGAL dele atom 1HO1 dele atom 2O2 dele atom 2HO2 dele atom 2O6 dele atom 2HO6 dele atom 3HO1 ATOM 1C1 CC3162 0.29 ! ATOM 1O1 OC302 -0.36 ! ATOM 2C2 CC3051 0.38 ! ATOM 2C6 CC321 0.00 ! ATOM 3O1 OC301 -0.36 ! ATOM 3C1 CC3162 0.29 ! BOND 1O1 2C2 2C6 3O1 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC 1O5 1C1 1O1 2C2 1.3822 114.36 80.45 120.43 1.4309 IC 1C1 1O1 2C2 2O5 1.4567 120.43 5.53 119.11 1.4042 IC 1O1 2C2 2O5 2C5 1.4309 119.11 -113.52 105.95 1.4748 IC 2O5 1O1 *2C2 2C1 1.4042 119.11 108.56 105.90 1.5178 IC 3O5 3C1 3O1 2C6 1.4274 111.54 61.62 112.57 1.4221 IC 3C1 3O1 2C6 2C5 1.4012 112.57 176.39 106.00 1.5319 IC 3O1 2C6 2C5 2O5 1.4221 106.00 45.34 112.96 1.4748 IC 2O5 2C6 *2C5 2C4 1.4748 112.96 124.92 112.86 1.5581 IC 3O1 2C5 *2C6 2H61 1.4221 106.00 -118.01 104.37 1.1089 IC 3O1 2C5 *2C6 2H62 1.4221 106.00 126.30 110.67 1.0701 PRES PEKH 0.35 ! pram; make nystose, apply to AGLC,BFRU,BFRU,BFRU dele atom 1HO1 dele atom 2O2 dele atom 2HO2 dele atom 2HO1 dele atom 3O2 dele atom 3HO2 dele atom 3HO1 dele atom 4O2 dele atom 4HO2 ATOM 1C1 CC3162 0.29 ! ATOM 1O1 OC302 -0.36 ! ATOM 2C2 CC3051 0.38 ! ATOM 2C1 CC321 0.00 ! ATOM 2O1 OC301 -0.36 ! ATOM 3C2 CC3051 0.38 ! ATOM 3C1 CC321 0.00 ! ATOM 3O1 OC301 -0.36 ! ATOM 4C2 CC3051 0.38 ! BOND 1O1 2C2 2O1 3C2 3O1 4C2 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC 1O5 1C1 1O1 2C2 1.4165 109.15 106.82 122.56 1.4247 IC 1C1 1O1 2C2 2O5 1.4014 122.56 -34.45 110.08 1.4075 IC 1O1 2C2 2O5 2C5 1.4247 110.08 -98.88 111.59 1.4556 IC 2O5 1O1 *2C2 2C1 1.4075 110.08 118.32 105.91 1.4725 IC 2O5 2C2 2C1 2O1 1.4075 109.54 -83.81 110.44 1.4230 IC 2C2 2C1 2O1 3C2 1.4725 110.44 -118.43 114.35 1.4027 IC 2C1 2O1 3C2 3O5 1.4230 114.35 60.09 106.32 1.3911 IC 3O5 2O1 *3C2 3C1 1.3911 106.32 111.99 105.47 1.4987 IC 3O5 3C2 3C1 3O1 1.3911 105.74 176.59 108.46 1.4315 IC 3C2 3C1 3O1 4C2 1.4987 108.46 -155.94 114.02 1.3926 IC 3C1 3O1 4C2 4O5 1.4315 114.02 -48.90 115.91 1.3891 IC 4O5 3O1 *4C2 4C1 1.3891 115.91 127.06 108.05 1.5197 PRES AR15 0.04 ! pram; make 1->5 arabinose disac, apply to AARB,AARB dele atom 1HO1 ! angl and dihe params associated in this linkage have not been explicitly validated dele atom 2O5 ! using crystals. crystal validation was done on fructofuranose based di/poly-saccharides dele atom 2HO5 dele atom 2HO1 ATOM 1C1 CC3152 0.29 ! ATOM 1O1 OC301 -0.36 ! ATOM 2C5 CC321 0.00 ! ATOM 2C1 CC3152 0.29 ! ATOM 2O1 OC301 -0.36 ! ATOM 2CM CC331 -0.09 ! ATOM 2HM1 HCA3 0.09 ! ATOM 2HM2 HCA3 0.09 ! ATOM 2HM3 HCA3 0.09 ! BOND 2O1 2CM BOND 2CM 2HM1 2CM 2HM2 2CM 2HM3 BOND 1O1 2C5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC 1O4 1C1 1O1 2C5 1.4560 110.35 75.44 112.98 1.4384 IC 1C1 1O1 2C5 2C4 1.3759 112.98 148.61 111.00 1.4291 IC 1O1 2C5 2C4 2O4 1.4384 111.00 -56.56 107.21 1.4617 IC 1O1 2C4 *2C5 2H51 1.4384 111.00 113.48 107.52 1.1042 IC 1O1 2C4 *2C5 2H52 1.4384 111.00 -131.84 115.17 1.1078 IC 2O4 2C1 2O1 2CM 1.3550 111.42 63.88 112.58 1.4052 IC 2C1 2O1 2CM 2HM1 1.4614 112.58 56.64 111.38 1.1703 IC 2HM1 2O1 *2CM 2HM2 1.1703 111.38 121.40 109.42 1.0655 IC 2HM3 2O1 *2CM 2HM2 1.1108 108.98 -117.32 109.42 1.0655 PRES AB15 -0.07 ! pram; make 1->5 arabinose disac without methylation, apply to AARB,AARB dele atom 1HO1 ! angl and dihe params associated in this linkage have not been explicitly validated dele atom 2O5 ! using crystals. crystal validation was done on fructofuranose based di/poly-saccharides dele atom 2HO5 ATOM 1C1 CC3152 0.29 ! ATOM 1O1 OC301 -0.36 ! ATOM 2C5 CC321 0.00 ! BOND 1O1 2C5 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC 1O4 1C1 1O1 2C5 1.4560 110.35 75.44 112.98 1.4384 IC 1C1 1O1 2C5 2C4 1.3759 112.98 148.61 111.00 1.4291 IC 1O1 2C5 2C4 2O4 1.4384 111.00 -56.56 107.21 1.4617 IC 1O1 2C4 *2C5 2H51 1.4384 111.00 113.48 107.52 1.1042 IC 1O1 2C4 *2C5 2H52 1.4384 111.00 -131.84 115.17 1.1078 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! PATCHES for sialic acid-containing saccharides !!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! PRES SA23AB 0.01 ! og sialic acid alpha 2->3 equatorial dele atom 1HO3 dele atom 2HO2 dele atom 2O2 ATOM 1C3 CC3161 0.09 ! ATOM 1O3 OC301 -0.36 ! ATOM 2C2 CC3062 0.28 ! BOND 1O3 2C2 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC 1C2 1C3 1O3 2C2 1.5353 112.07 -141.32 116.91 1.4039 ! psi IC 1C3 1O3 2C2 2O6 1.5110 116.91 -65.46 109.52 1.4630 ! phi IC 1O3 2O6 *2C2 2C3 1.4039 109.54 -123.58 112.55 1.5066 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! PATCHES for phosphorylated inositols (the PIPs) !!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! The following patches are maintained for back compatibility and should not ! be used to create Phosphatidylinositol residues. Those are now included in ! stream/lipid/toppar_all36_lipid_inositol.str ! ! patches to make PIP2 and PIP3 charge variants; PO4 or PO4H at inositol C3,C4,C5 ! charges and chemical types based on patches from sairam in toppar_allxx_sugar_model.str PRES I3P1 -1.00 ! add PO4H at C3 of inositol DELE ATOM HO3 GROUP ATOM C13 CC3161 0.01 ! ATOM H3 HCA1 0.09 ! axial Hydrogen ATOM O3 OC30P -0.62 ! ATOM P3 PC 1.50 ! ATOM OP32 OC312 -0.68 ! ATOM OP33 OC2DP -0.82 ! C15 ATOM OP34 OC2DP -0.82 ! \ ATOM H32 HCP1 0.34 ! C14 ! / ! / ! C12------C13 ! /\ ! H3 O3 ! | ! (-)OP34--P3--OP33(-) ! | ! OP32--H32 BOND O3 P3 OP32 P3 OP33 P3 OP34 P3 OP32 H32 !Thermalized IC IC C15 C14 C13 O3 1.5364 112.47 -174.92 109.44 1.4102 IC C14 O3 *C13 H3 1.5323 109.44 -120.96 109.46 1.1223 IC C14 C13 O3 P3 1.5323 109.44 -84.54 127.66 1.5968 IC C13 O3 P3 OP32 1.4102 127.66 -174.21 102.94 1.5071 IC O3 OP32 *P3 OP33 1.5968 102.94 113.03 118.81 1.5471 IC O3 OP32 *P3 OP34 1.5968 102.94 -113.60 109.37 1.4811 IC O3 P3 OP32 H32 1.6634 92.04 17.38 110.00 0.9486 PRES I3P2 -2.00 ! add PO4 at C3 of inositol DELE ATOM HO3 GROUP ATOM C13 CC3161 -0.09 ! ATOM H3 HCA1 0.09 ! axial Hydrogen ATOM O3 OC30P -0.40 ! ATOM P3 PC 1.10 ! ATOM OP32 OC2DP -0.90 ! ATOM OP33 OC2DP -0.90 ! C15 ATOM OP34 OC2DP -0.90 ! \ ! C14 ! / ! / ! C12------C13 ! /\ ! H3 O3 ! | ! (-)OP34--P3--OP33(-) ! | ! OP32(-) BOND O3 P3 OP32 P3 OP33 P3 OP34 P3 !Thermalized IC IC C15 C14 C13 O3 1.5364 112.47 -174.92 109.44 1.4102 IC C14 O3 *C13 H3 1.5323 109.44 -120.96 109.46 1.1223 IC C14 C13 O3 P3 1.5323 109.44 -84.54 127.66 1.5968 IC C13 O3 P3 OP32 1.4102 127.66 -174.21 102.94 1.5071 IC O3 OP32 *P3 OP33 1.5968 102.94 113.03 118.81 1.5471 IC O3 OP32 *P3 OP34 1.5968 102.94 -113.60 109.37 1.4811 PRES I4P1 -1.00 ! add PO4H at C4 of inositol DELE ATOM HO4 GROUP ATOM C14 CC3161 0.01 ! ATOM H4 HCA1 0.09 ! axial Hydrogen ATOM O4 OC30P -0.62 ! ATOM P4 PC 1.50 ! ATOM OP42 OC312 -0.68 ! ATOM OP43 OC2DP -0.82 ! C16 ATOM OP44 OC2DP -0.82 ! \ ATOM H42 HCP1 0.34 ! C15 ! / ! / ! C13-----C14 ! /\ ! H4 O4 ! | ! (-)O44--P4--O43(-) ! | ! O42--H42 BOND O4 P4 OP42 P4 OP43 P4 OP44 P4 OP42 H42 !Thermalized IC IC C16 C15 C14 O4 1.5364 112.47 -174.92 109.44 1.4102 IC C15 O4 *C14 H4 1.5323 109.44 -120.96 109.46 1.1223 IC C15 C14 O4 P4 1.5323 109.44 -84.54 127.66 1.5968 IC C14 O4 P4 OP42 1.4102 127.66 -174.21 102.94 1.5071 IC O4 OP42 *P4 OP43 1.5968 102.94 113.03 118.81 1.5471 IC O4 OP42 *P4 OP44 1.5968 102.94 -113.60 109.37 1.4811 IC O4 P4 OP42 H42 1.6634 92.04 17.38 110.00 0.9486 PRES I4P2 -2.00 ! add PO4 at C4 of inositol DELE ATOM HO4 GROUP ATOM C14 CC3161 -0.09 ! ATOM H4 HCA1 0.09 ! axial Hydrogen ATOM O4 OC30P -0.40 ! ATOM P4 PC 1.10 ! ATOM OP42 OC2DP -0.90 ! ATOM OP43 OC2DP -0.90 ! C16 ATOM OP44 OC2DP -0.90 ! \ ! C15 ! / ! / ! C13-----C14 ! /\ ! H4 O4 ! | ! (-)O44--P4--O43(-) ! | ! O42(-) BOND O4 P4 OP42 P4 OP43 P4 OP44 P4 !Thermalized IC IC C16 C15 C14 O4 1.5364 112.47 -174.92 109.44 1.4102 IC C15 O4 *C14 H4 1.5323 109.44 -120.96 109.46 1.1223 IC C15 C14 O4 P4 1.5323 109.44 -84.54 127.66 1.5968 IC C14 O4 P4 OP42 1.4102 127.66 -174.21 102.94 1.5071 IC O4 OP42 *P4 OP43 1.5968 102.94 113.03 118.81 1.5471 IC O4 OP42 *P4 OP44 1.5968 102.94 -113.60 109.37 1.4811 PRES I5P1 -1.00 ! add PO4H at C5 of inositol DELE ATOM HO5 GROUP ATOM C15 CC3161 0.01 ! ATOM H5 HCA1 0.09 ! axial Hydrogen ATOM O5 OC30P -0.62 ! ATOM P5 PC 1.50 ! ATOM OP52 OC312 -0.68 ! ATOM OP53 OC2DP -0.82 ! C11 ATOM OP54 OC2DP -0.82 ! \ ATOM H52 HCP1 0.34 ! C16 ! / ! / ! C14-----C15 ! /\ ! H5 O5 ! | ! (-)OP54--P5--OP53(-) ! | ! OP52--H52 BOND O5 P5 OP52 P5 OP53 P5 OP54 P5 OP52 H52 !Thermalized IC IC C11 C16 C16 O5 1.5364 112.47 -174.92 109.44 1.4102 IC C16 O5 *C15 H5 1.5323 109.44 -120.96 109.46 1.1223 IC C16 C15 O5 P5 1.5323 109.44 -84.54 127.66 1.5968 IC C14 O5 P5 OP52 1.4102 127.66 -174.21 102.94 1.5071 IC O5 OP52 *P5 OP53 1.5968 102.94 113.03 118.81 1.5471 IC O5 OP52 *P5 OP54 1.5968 102.94 -113.60 109.37 1.4811 IC O5 P5 OP52 H52 1.6634 92.04 17.38 110.00 0.9486 PRES I5P2 -2.00 ! add PO4 at C5 of inositol DELE ATOM HO5 GROUP ATOM C15 CC3161 -0.09 ! ATOM H5 HCA1 0.09 ! axial Hydrogen ATOM O5 OC30P -0.40 ! ATOM P5 PC 1.10 ! ATOM OP52 OC2DP -0.90 ! ATOM OP53 OC2DP -0.90 ! C11 ATOM OP54 OC2DP -0.90 ! \ ! C16 ! / ! / ! C14-----C15 ! /\ ! H5 O5 ! | ! (-)OP54--P5--OP53(-) ! | ! OP52(-) BOND O5 P5 OP52 P5 OP53 P5 OP54 P5 !Thermalized IC IC C11 C16 C16 O5 1.5364 112.47 -174.92 109.44 1.4102 IC C16 O5 *C15 H5 1.5323 109.44 -120.96 109.46 1.1223 IC C16 C15 O5 P5 1.5323 109.44 -84.54 127.66 1.5968 IC C14 O5 P5 OP52 1.4102 127.66 -174.21 102.94 1.5071 IC O5 OP52 *P5 OP53 1.5968 102.94 113.03 118.81 1.5471 IC O5 OP52 *P5 OP54 1.5968 102.94 -113.60 109.37 1.4811 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! PATCHES for Sulphates by Sairam !!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! PRES 1ASUF -0.80 ! Sulfate at alpha C1 position dele atom HO1 GROUP ATOM C1 CC3162 0.01 ATOM H1 HCA1 0.09 ATOM O1 OC30P -0.28 ATOM S1 SC 1.33 ATOM OS12 OC2DP -0.65 ATOM OS13 OC2DP -0.65 ATOM OS14 OC2DP -0.65 BOND O1 S1 OS12 S1 OS13 S1 OS14 S1 IC C5 O5 C1 O1 1.4305 111.50 63.93 108.22 1.4352 IC O5 O1 *C1 H1 1.5613 108.22 -116.76 114.09 1.1193 IC O5 C1 O1 S1 1.5613 108.22 131.56 117.57 1.5527 IC C1 O1 S1 OS12 1.4352 117.57 177.25 104.11 1.4504 IC O1 OS12 *S1 OS13 1.5527 104.11 112.40 113.72 1.4529 IC O1 OS12 *S1 OS14 1.5527 104.11 -114.18 114.03 1.4500 PRES 1BSUF -0.80 ! Sulfate at beta C1 position dele atom HO1 GROUP ATOM C1 CC3162 0.01 ATOM H1 HCA1 0.09 ATOM O1 OC30P -0.28 ATOM S1 SC 1.33 ATOM OS12 OC2DP -0.65 ATOM OS13 OC2DP -0.65 ATOM OS14 OC2DP -0.65 BOND O1 S1 OS12 S1 OS13 S1 OS14 S1 IC C5 O5 C1 O1 1.4305 111.50 174.93 108.22 1.4352 IC O5 O1 *C1 H1 1.5613 108.22 116.76 114.09 1.1193 IC O5 C1 O1 S1 1.5613 108.22 131.56 117.57 1.5527 IC C1 O1 S1 OS12 1.4352 117.57 177.25 104.11 1.4504 IC O1 OS12 *S1 OS13 1.5527 104.11 112.40 113.72 1.4529 IC O1 OS12 *S1 OS14 1.5527 104.11 -114.18 114.03 1.4500 PRES 2ASUF -1.00 ! Sulfate at axial C2 position dele atom HO2 GROUP ATOM C2 CC3161 -0.19 ATOM H2 HCA1 0.09 ATOM O2 OC30P -0.28 ATOM S2 SC 1.33 ATOM OS22 OC2DP -0.65 ATOM OS23 OC2DP -0.65 ATOM OS24 OC2DP -0.65 BOND O2 S2 OS22 S2 OS23 S2 OS24 S2 IC O5 C1 C2 O2 1.4305 111.50 -60.93 108.22 1.4352 IC C1 O2 *C2 H2 1.5613 108.22 116.76 114.09 1.1193 IC C1 C2 O2 S2 1.5613 108.22 131.56 117.57 1.5527 IC C2 O2 S2 OS22 1.4352 117.57 177.25 104.11 1.4504 IC O2 OS22 *S2 OS23 1.5527 104.11 112.40 113.72 1.4529 IC O2 OS22 *S2 OS24 1.5527 104.11 -114.18 114.03 1.4500 PRES 2BSUF -1.00 ! Sulfate at equitorial C2 position dele atom HO2 GROUP ATOM C2 CC3161 -0.19 ATOM H2 HCA1 0.09 ATOM O2 OC30P -0.28 ATOM S2 SC 1.33 ATOM OS22 OC2DP -0.65 ATOM OS23 OC2DP -0.65 ATOM OS24 OC2DP -0.65 BOND O2 S2 OS22 S2 OS23 S2 OS24 S2 IC O5 C1 C2 O2 1.4305 111.50 -170.93 108.22 1.4352 IC C1 O2 *C2 H2 1.5613 108.22 -116.76 114.09 1.1193 IC C1 C2 O2 S2 1.5613 108.22 131.56 117.57 1.5527 IC C2 O2 S2 OS22 1.4352 117.57 177.25 104.11 1.4504 IC O2 OS22 *S2 OS23 1.5527 104.11 112.40 113.72 1.4529 IC O2 OS22 *S2 OS24 1.5527 104.11 -114.18 114.03 1.4500 PRES 3ASUF -1.00 ! Sulfate at axial C3 position dele atom HO3 GROUP ATOM C3 CC3161 -0.19 ATOM H3 HCA1 0.09 ATOM O3 OC30P -0.28 ATOM S3 SC 1.33 ATOM OS32 OC2DP -0.65 ATOM OS33 OC2DP -0.65 ATOM OS34 OC2DP -0.65 BOND O3 S3 OS32 S3 OS33 S3 OS34 S3 IC C1 C2 C3 O3 1.5413 114.47 71.07 109.68 1.4364 IC C2 O3 *C3 H3 1.5146 109.68 -119.48 114.05 1.1261 IC C2 C3 O3 S3 1.5146 109.68 125.46 115.96 1.5805 IC C3 O3 S3 OS32 1.4364 115.96 176.98 104.32 1.4471 IC O3 OS32 *S3 OS33 1.5805 104.32 111.57 114.64 1.4516 IC O3 OS32 *S3 OS34 1.5805 104.32 -111.89 114.79 1.4496 PRES 3BSUF -1.00 ! Sulfate at equitorial C3 position dele atom HO3 GROUP ATOM C3 CC3161 -0.19 ATOM H3 HCA1 0.09 ATOM O3 OC30P -0.28 ATOM S3 SC 1.33 ATOM OS32 OC2DP -0.65 ATOM OS33 OC2DP -0.65 ATOM OS34 OC2DP -0.65 BOND O3 S3 OS32 S3 OS33 S3 OS34 S3 IC C1 C2 C3 O3 1.5397 112.35 179.14 111.07 1.4293 IC C2 O3 *C3 H3 1.5217 111.07 115.81 106.51 1.1190 IC C2 C3 O3 S3 1.5217 111.07 88.75 123.02 1.5789 IC C3 O3 S3 OS32 1.4293 123.02 -165.25 103.14 1.4482 IC O3 OS32 *S3 OS33 1.5789 103.14 111.60 114.04 1.4527 IC O3 OS32 *S3 OS34 1.5789 103.14 -114.44 114.19 1.4494 PRES 4ASUF -1.00 ! Sulfate at axial C4 position dele atom HO4 GROUP ATOM C4 CC3161 -0.19 ATOM H4 HCA1 0.09 ATOM O4 OC30P -0.28 ATOM S4 SC 1.33 ATOM OS42 OC2DP -0.65 ATOM OS43 OC2DP -0.65 ATOM OS44 OC2DP -0.65 BOND O4 S4 OS42 S4 OS43 S4 OS44 S4 IC C2 C3 C4 O4 1.5156 110.32 -64.72 111.35 1.4312 IC C3 O4 *C4 H4 1.5118 111.35 122.25 113.81 1.1233 IC C3 C4 O4 S4 1.5118 111.35 -108.94 116.63 1.5860 IC C4 O4 S4 OS42 1.4312 116.63 -179.91 103.62 1.4478 IC O4 OS42 *S4 OS43 1.5860 103.62 111.53 114.38 1.4512 IC O4 OS42 *S4 OS44 1.5860 103.62 -113.15 114.60 1.4494 PRES 4BSUF -1.00 ! Sulfate at equitorial C4 position dele atom HO4 GROUP ATOM C4 CC3161 -0.19 ATOM H4 HCA1 0.09 ATOM O4 OC30P -0.28 ATOM S4 SC 1.33 ATOM OS42 OC2DP -0.65 ATOM OS43 OC2DP -0.65 ATOM OS44 OC2DP -0.65 BOND O4 S4 OS42 S4 OS43 S4 OS44 S4 IC C2 C3 C4 O4 1.5146 109.17 170.97 110.74 1.4309 IC C3 O4 *C4 H4 1.5121 110.74 -123.52 114.80 1.1229 IC C3 C4 O4 S4 1.5121 110.74 110.03 115.71 1.5894 IC C4 O4 S4 OS42 1.4309 115.71 -178.78 103.74 1.4477 IC O4 OS42 *S4 OS43 1.5894 103.74 113.11 114.55 1.4496 IC O4 OS42 *S4 OS44 1.5894 103.74 -111.86 114.39 1.4516 PRES 6TSUF -1.00 ! Sulfate at C6 dele atom HO6 GROUP ATOM C6 CC321 -0.28 ATOM H61 HCA2 0.09 ATOM H62 HCA2 0.09 ATOM O6 OC30P -0.28 ATOM S6 SC 1.33 ATOM OS62 OC2DP -0.65 ATOM OS63 OC2DP -0.65 ATOM OS64 OC2DP -0.65 BOND O6 S6 OS62 S6 OS63 S6 OS64 S6 IC O5 C5 C6 O6 1.4383 108.81 76.01 109.30 1.4275 IC C5 O6 *C6 H61 1.5222 109.30 120.33 111.18 1.1156 IC C5 O6 *C6 H62 1.5222 109.30 -118.94 111.25 1.1168 IC C5 C6 O6 S6 1.5222 109.30 169.79 115.83 1.5647 IC C6 O6 S6 OS62 1.4275 115.83 177.39 103.52 1.4539 IC O6 OS62 *S6 OS63 1.5647 103.52 114.97 113.22 1.4527 IC O6 OS62 *S6 OS64 1.5647 103.52 -113.66 112.94 1.4539 !adapted from 16bb; used for linkage btw A-sialic acid and other carbohydrate; mjyang PRES SA26AT -0.08 ! (i)2->6(i-1) equatorial at C2 and equatorial at C6 dele atom 1HO6 dele atom 2HO2 dele atom 2O2 ATOM 1C6 CC321 0.00 ! ATOM 1O6 OC301 -0.36 ! ATOM 2C2 CC3062 0.28 ! BOND 1O6 2C2 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC 1C5 1C6 1O6 2C2 1.5616 106.87 168.41 113.93 1.3902 ! PSI IC 1C6 1O6 2C2 2O6 1.4311 113.73 51.33 111.43 1.4110 ! PHI IC 1O6 2O6 *2C2 2C3 1.3903 111.37 -109.05 109.11 1.5313 PRES SA28AA 0.01 ! disialic acid, (i)2->8(i-1) equatorial at C2 and equatorial at C8 dele atom 1HO8 dele atom 2HO2 dele atom 2O2 ATOM 1C8 CC312 -0.04 ! ATOM 1O8 OC301 -0.40 ! ATOM 2C2 CC3062 0.45 ! BOND 1O8 2C2 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC 1C9 1C8 1O8 2C2 1.5146 103.91 -48.41 117.34 1.4702 IC 1C8 1O8 2C2 2O6 1.4260 117.34 61.49 115.50 1.4426 IC 1O8 2O6 *2C2 2C3 1.4702 115.51 -105.69 112.31 1.4361 PRES SA29AT -0.08 ! disialic acid, (i)2->9(i-1) equatorial at C2 and equatorial at C9 dele atom 1HO9 dele atom 2HO2 dele atom 2O2 ATOM 1C9 CC322 -0.01 ! ATOM 1O9 OC301 -0.31 ! ATOM 2C2 CC3062 0.24 ! BOND 1O9 2C2 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC 1C8 1C9 1O9 2C2 1.5545 107.23 140.02 114.75 1.4706 IC 1C9 1O9 2C2 2O6 1.4260 114.75 65.13 104.87 1.4426 IC 1O9 2O6 *2C2 2C3 1.4711 104.89 -105.41 110.31 1.4709 PRES OB2AC -0.09 ! patch for O-acetyl on ABEQ-like residue at C2 delete ATOM HO2 ! ATOM C2 CC3161 0.17 ! ATOM O2 OC301 -0.49 ! ATOM CA2 CC2O5 0.90 ! ATOM OA2 OC2D1 -0.63 ! ATOM CB2 CC331 -0.31 ! ATOM HB1 HCA3 0.09 ! ATOM HB2 HCA3 0.09 ! ATOM HB3 HCA3 0.09 ! ! BOND O2 CA2 CA2 OA2 CA2 CB2 CB2 HB1 CB2 HB2 BOND CB2 HB3 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC C1 C2 O2 CA2 1.5226 115.23 -42.41 115.36 1.4300 IC C3 C2 O2 CA2 1.4987 113.76 52.52 122.34 1.4300 IC C2 O2 CA2 OA2 1.4235 122.34 -8.29 128.77 1.2584 IC C2 O2 CA2 CB2 1.4235 122.34 179.59 107.44 1.5400 IC O2 CA2 CB2 HB1 1.4300 107.44 75.77 109.47 1.0700 IC O2 CA2 CB2 HB2 1.4300 107.44 -164.22 109.47 1.0700 IC O2 CA2 CB2 HB3 1.4300 107.44 -44.22 109.47 1.0700 PATC FIRS NONE LAST NONE PRES OR2AC -0.09 ! patch for O-acetyl for ARHM-like residue at C2 delete ATOM HO2 ! ATOM C2 CC3161 0.17 ! ATOM O2 OC301 -0.49 ! ATOM CA2 CC2O5 0.90 ! ATOM OA2 OC2D1 -0.63 ! ATOM CB2 CC331 -0.31 ! ATOM HB1 HCA3 0.09 ! ATOM HB2 HCA3 0.09 ! ATOM HB3 HCA3 0.09 ! ! BOND O2 CA2 CA2 OA2 CA2 CB2 CB2 HB1 CB2 HB2 BOND CB2 HB3 ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC C1 C2 O2 CA2 1.4844 109.67 157.83 107.43 1.4300 IC C3 C2 O2 CA2 1.4987 113.76 52.52 122.34 1.4300 IC C2 O2 CA2 OA2 1.4235 122.34 -8.29 128.77 1.2584 IC C2 O2 CA2 CB2 1.4235 122.34 179.59 107.44 1.5400 IC O2 CA2 CB2 HB1 1.4300 107.44 75.77 109.47 1.0700 IC O2 CA2 CB2 HB2 1.4300 107.44 -164.22 109.47 1.0700 IC O2 CA2 CB2 HB3 1.4300 107.44 -44.22 109.47 1.0700 PATC FIRS NONE LAST NONE !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! Patches for Sulfamate by Wenbo !!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! PRES SUFMA -1.00 ! Sulfamate patch to C2 Axial (GLC), xxwy dele atom HO2 dele atom O2 GROUP ATOM C2 CC3161 0.10 ! ATOM H2 HCA1 0.09 ! H2-C2--- ATOM S2 SC 1.11 ! | ATOM OS22 OC2DP -0.64 ! N-HN ATOM OS23 OC2DP -0.64 ! | ATOM OS24 OC2DP -0.64 ! OS23--S2--OS24 ATOM N NC311 -0.73 ! | ATOM HN HCP1 0.35 ! OS22 ! BOND C2 N S2 OS22 S2 OS23 S2 OS24 S2 N N HN ! ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O5 C1 C2 N 1.4410 114.05 -60.00 114.93 1.5109 IC C1 N *C2 H2 2.6009 33.28 116.74 115.52 1.1112 IC C1 C2 N S2 1.5738 114.93 240.00 120.35 1.5793 IC C2 S2 *N HN 2.6812 29.10 -125.97 104.18 1.0300 IC C2 N S2 OS22 1.5109 120.35 -58.37 106.61 1.4455 IC N OS22 *S2 OS23 2.4267 38.58 108.63 109.00 1.4111 IC N OS22 *S2 OS24 2.4267 38.58 -115.20 116.51 1.4439 PRES SUFMB -1.00 ! Sulfamate patch to C2 Equatorial (GLC), xxwy dele atom HO2 dele atom O2 GROUP ATOM C2 CC3161 0.10 ! ATOM H2 HCA1 0.09 ! H2-C2--- ATOM S2 SC 1.11 ! | ATOM OS22 OC2DP -0.64 ! N-HN ATOM OS23 OC2DP -0.64 ! | ATOM OS24 OC2DP -0.64 ! OS23--S2--OS24 ATOM N NC311 -0.73 ! | ATOM HN HCP1 0.35 ! OS22 ! BOND C2 N S2 OS22 S2 OS23 S2 OS24 S2 N N HN ! ! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) IC O5 C1 C2 N 1.4410 114.05 175.98 114.93 1.5109 IC C1 N *C2 H2 2.6009 33.28 -116.74 115.52 1.1112 IC C1 C2 N S2 1.5738 114.93 105.94 120.35 1.5793 IC C2 S2 *N HN 2.6812 29.10 -125.97 104.18 1.0300 IC C2 N S2 OS22 1.5109 120.35 -58.37 106.61 1.4455 IC N OS22 *S2 OS23 2.4267 38.58 108.63 109.00 1.4111 IC N OS22 *S2 OS24 2.4267 38.58 -115.20 116.51 1.4439 END