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top_all36_carb.rtf
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top_all36_carb.rtf
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* $Id: top_all36_carb.rtf,v 1.2 2015/04/20 17:05:20 ryanmcgreevy 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
! 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
! tip3p water
!MASS 1 HCTIP3 1.00800 H ! TIP3P water hydrogen
!MASS 2 OCTIP3 15.99940 O ! TIP3P water oxygen
! C6H12O6 pyranose monosaccharide atom types
MASS 171 CC301 12.01100 C ! aliphatic C, no H's
MASS 172 CC311 12.01100 C ! generic acyclic CH carbon
MASS 173 CC312 12.01100 C ! CH carbon in linear polyols
MASS 174 CC3161 12.01100 C ! C2, C3, C4 CH bound to OH
MASS 175 CC3162 12.01100 C ! C1 (anomeric) CH bound to OH
MASS 176 CC3163 12.01100 C ! C5 CH bound to exocylic CH2OH
MASS 177 CC321 12.01100 C ! generic acyclic CH2 carbon (hexopyranose C6)
MASS 178 CC322 12.01100 C ! CH2 carbon in linear polyols erh
MASS 179 CC3263 12.01100 C ! C5 in xylose
MASS 180 CC331 12.01100 C ! generic acyclic CH3 carbon (xyl C6, glcna/galna CT)
MASS 181 CC2O1 12.01100 C ! sp2 carbon in amides, aldoses
MASS 182 CC2O2 12.01100 C ! sp2 carbon in carboxylates
MASS 183 CC2O3 12.01100 C ! sp2 carbon in acetone, ketoses
MASS 184 CC2O4 12.01100 C ! c22 CD
MASS 185 HCA1 1.00800 H ! aliphatic proton, CH
MASS 186 HCA2 1.00800 H ! aliphatic proton, CH2
MASS 187 HCA3 1.00800 H ! aliphatic proton, CH3
MASS 188 HCP1 1.00800 H ! polar H
MASS 189 HCR1 1.00800 H ! c22 HR1
MASS 191 OC311 15.99940 O ! hydroxyl oxygen
MASS 192 OC3C61 15.99940 O ! ether in six membered ring
MASS 193 OC301 15.99940 O ! generic linear ether
MASS 194 OC302 15.99940 O ! linear ether in 1-1 glycosidic linkage
MASS 195 OC2D1 15.99940 O ! sp2 oxygen in amides, aldoses
MASS 196 OC2D2 15.99940 O ! sp2 oxygen in carboxylates
MASS 197 OC2D3 15.99940 O ! sp2 oxygen in acetone, ketoses
MASS 198 OC2D4 15.99940 O ! par22 O
MASS 200 NC2D1 14.00700 N ! peptide, NMA, IPAA nitrogen (C=NHR)
! model compound atom types
MASS 201 CC321C 12.01100 C ! cyclohexane, thp CH2
MASS 202 HCA3M 1.00800 H ! alcohol aliphatic proton, CH3
MASS 203 HCP1M 1.00800 H ! EGLY hydroxyl H
MASS 204 OC311M 15.99940 O ! MEOH, ETOH, PRO2, EGLY hydroxyl O
MASS 205 CC321D 12.01100 C ! cyclohexane, thp CH2 model for 1-1 linkage
MASS 206 CC311C 12.01100 C ! patch C1 in model compound
MASS 207 CC311D 12.01100 C ! patch C1 in model compound
! THF atom types
MASS 208 OC3C5M 15.99940 O ! thf ring oxygen
MASS 209 CC322C 12.01100 C ! cyclopentane, thf CH2
MASS 210 HCA2C2 1.00800 H ! cyclopentane, thp aliphatic proton, CH2
MASS 211 CC312C 12.01100 C ! tf2m CH1
MASS 212 HCA1C2 1.00800 H ! tf2m aliphatic proton, CH1
! Furanose atom types; erh 10/24/07
MASS 213 OC3C51 15.99940 O ! furan ring oxygen
MASS 214 CC3152 12.01100 C ! furan ring carbon
MASS 215 CC3153 12.01100 C ! furan ring carbon
MASS 216 CC3251 12.01100 C ! furan ring carbon; C2 deoxy
MASS 217 CC3151 12.01100 C ! furan ring carbon
MASS 218 CC3051 12.01100 C ! furan ring carbon; C2 fructose
! pyranose derivatives
MASS 219 CC3062 12.01100 C ! C2 on NE5AC
MASS 220 CC3261 12.01100 C ! C3 on NE5AC
!dummy atom
!MASS 99 DUM 1.00800 H ! dummy atom
!Added by sai for modelling phosphate
MASS 221 OC312 15.99940 O ! OH in PO3H (phosphate) || OHL in top_all27_lipid.rtf
MASS 222 OC30P 15.99940 O ! ester O in PO3H (phosphate) || OSL in top_all27_lipid.rtf
MASS 223 OC2DP 15.99940 O ! =0 in P03H (phosphate) || O2L in top_all27_lipid.rtf
MASS 224 PC 30.974000 P ! phosphorus || PL in top_all27_lipid.rtf
MASS 225 SC 32.060000 S ! Sulfate sulfur
!pram, furanosyl linkages
MASS 226 CC312D 12.01100 C ! from CC322C; THF anomeric carbon
MASS 227 OC303 15.99940 O ! from OC301; linear ether in P1->F3 pyranose-furanose glycosidic linkage
!ions
!MASS 111 SOD 22.989770 NA ! Sodium Ion
!MASS 112 CAL 40.080000 CA ! Calcium Ion
AUTOGENERATE angles dihedrals
! 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 !