# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 31 03:18:13 2020
#   Inital geometry file: a 302 line input string
#   Ligand name: N-[(1S,2R,3E)-1-({[hexopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}methyl)-2-hydroxyheptadec-3-en-1-yl]octanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC3OC(CO)C(O)C(O)C3O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 IGC  IGC  N-[(1S,2R,3E)-1-({[hexopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}methyl)-2-hydroxyheptadec-3-en-1-yl]octanamide  ligand  144  63  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IGC
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 IGC  C1    C  CH3   0  -0.662   21.0146    3.6579  -1.6881
 IGC  C2    C  CH2   0  -0.418   19.5632    3.9562  -1.3382
 IGC  C3    C  CH2   0  -0.406   18.7627    2.7024  -1.0060
 IGC  C4    C  CH2   0  -0.411   17.3101    2.9911  -0.6495
 IGC  C5    C  CH2   0  -0.411   16.5059    1.7368  -0.3290
 IGC  C6    C  CH2   0  -0.411   15.0548    2.0290   0.0310
 IGC  C7    C  CH2   0  -0.411   14.2468    0.7770   0.3510
 IGC  C8    C  CH2   0  -0.411   12.7976    1.0750   0.7139
 IGC  C9    C  CH2   0  -0.412   11.9854   -0.1726   1.0405
 IGC  C10   C  CH2   0  -0.411   10.5382    0.1347   1.4036
 IGC  C11   C  CH2   0  -0.414    9.7208   -1.1058   1.7433
 IGC  C12   C  CH2   0  -0.414    8.2754   -0.7829   2.0991
 IGC  C13   C  CH2   0  -0.478    7.4506   -2.0205   2.4557
 IGC  C14   C  C1    0  -0.207    6.0481   -1.6640   2.8365
 IGC  C15   C  C1    0  -0.264    4.9656   -2.0511   2.1697
 IGC  C16   C  CH1   0   0.002    3.5501   -1.6657   2.4969
 IGC  O1    O  OH1   0  -0.657    3.4479   -0.8047   3.6033
 IGC  C17   C  CH1   0  -0.158    2.8569   -1.0457   1.2600
 IGC  C18   C  CH2   0  -0.140    1.4390   -0.5833   1.5856
 IGC  O2    O  O2    0  -0.499    0.8535   -0.1151   0.3855
 IGC  C19   C  CH1   0   0.302   -0.2810    0.6456   0.5425
 IGC  O3    O  O2    0  -0.492   -1.3487   -0.1960   0.8941
 IGC  C20   C  CH1   0  -0.009   -2.5461    0.5098   1.1368
 IGC  C21   C  CH2   0  -0.163   -3.5585   -0.4748   1.6851
 IGC  O4    O  OH1   0  -0.666   -3.0517   -1.0183   2.8792
 IGC  C22   C  CH1   0   0.020   -3.0021    1.1808  -0.1690
 IGC  O5    O  O2    0  -0.515   -4.1558    1.9689   0.0543
 IGC  C23   C  CH1   0   0.284   -5.3517    1.4721  -0.4274
 IGC  O6    O  O2    0  -0.474   -5.3850    1.6274  -1.8147
 IGC  C24   C  CH1   0  -0.018   -6.5620    1.0873  -2.3771
 IGC  C25   C  CH2   0  -0.153   -6.4469    1.1328  -3.8856
 IGC  O7    O  OH1   0  -0.669   -5.4575    0.2171  -4.2892
 IGC  C26   C  CH1   0   0.003   -7.7835    1.8385  -1.8650
 IGC  O8    O  OH1   0  -0.666   -7.7309    3.1591  -2.3430
 IGC  C27   C  CH1   0  -0.030   -7.8035    1.7943  -0.3336
 IGC  O9    O  O2    0  -0.518   -8.8325    2.6397   0.1515
 IGC  C28   C  CR16  0   0.289  -10.0697    2.0441   0.3252
 IGC  O10   O  O     0  -0.481  -10.0795    1.4295   1.5804
 IGC  C29   C  CR16  0  -0.021  -11.2859    0.7389   1.8350
 IGC  C30   C  CH2   0  -0.155  -11.1432   -0.0173   3.1381
 IGC  O11   O  OH1   0  -0.670  -10.1945   -1.0432   2.9646
 IGC  C31   C  CR16  0   0.017  -12.4781    1.6911   1.8457
 IGC  O12   O  OH1   0  -0.670  -12.4113    2.5177   2.9774
 IGC  C32   C  CR16  0   0.005  -12.4914    2.4725   0.5324
 IGC  O13   O  OH1   0  -0.669  -13.5479    3.3955   0.6016
 IGC  C33   C  CR16  0  -0.051  -11.1450    3.1265   0.2261
 IGC  O14   O  OH1   0  -0.659  -10.9146    4.1904   1.1069
 IGC  C34   C  CH1   0  -0.001   -6.4785    2.2623   0.2442
 IGC  O15   O  OH1   0  -0.655   -6.4968    2.0450   1.6293
 IGC  C35   C  CH1   0   0.007   -1.8961    2.0997  -0.6759
 IGC  O16   O  OH1   0  -0.655   -2.2865    2.6344  -1.9113
 IGC  C36   C  CH1   0  -0.031   -0.5849    1.3288  -0.7860
 IGC  O17   O  OH1   0  -0.669    0.4177    2.2477  -1.1406
 IGC  N1    N  NH1   0  -0.651    2.9120   -1.9238   0.1084
 IGC  C37   C  C     0   0.576    2.2171   -3.0658  -0.0446
 IGC  O18   O  O     0  -0.500    1.4954   -3.5308   0.8268
 IGC  C38   C  CH2   0  -0.580    2.3875   -3.7335  -1.3944
 IGC  C39   C  CH2   0  -0.411    2.1826   -5.2404  -1.3476
 IGC  C40   C  CH2   0  -0.415    2.3778   -5.8957  -2.7089
 IGC  C41   C  CH2   0  -0.412    2.1504   -7.4014  -2.6736
 IGC  C42   C  CH2   0  -0.406    2.3751   -8.0795  -4.0189
 IGC  C43   C  CH2   0  -0.418    2.1322   -9.5832  -3.9812
 IGC  C44   C  CH3   0  -0.662    2.3751  -10.2575  -5.3242
 IGC  H11A  H  HCH3  0   0.225   21.5626    4.5672  -1.9384
 IGC  H12A  H  HCH3  0   0.215   21.5326    3.1802  -0.8544
 IGC  H13A  H  HCH3  0   0.215   21.0830    2.9858  -2.5459
 IGC  H21   H  HCH2  0   0.210   19.5232    4.6457  -0.4894
 IGC  H22A  H  HCH2  0   0.209   19.0860    4.4781  -2.1738
 IGC  H31A  H  HCH2  0   0.205   18.7993    2.0156  -1.8590
 IGC  H32A  H  HCH2  0   0.205   19.2430    2.1759  -0.1734
 IGC  H41   H  HCH2  0   0.206   17.2742    3.6723   0.2079
 IGC  H42   H  HCH2  0   0.205   16.8333    3.5247  -1.4795
 IGC  H51   H  HCH2  0   0.206   16.5387    1.0572  -1.1878
 IGC  H52   H  HCH2  0   0.205   16.9835    1.2011   0.4991
 IGC  H61   H  HCH2  0   0.206   15.0229    2.7083   0.8901
 IGC  H62   H  HCH2  0   0.205   14.5780    2.5662  -0.7968
 IGC  H71   H  HCH2  0   0.206   14.2756    0.0980  -0.5084
 IGC  H72   H  HCH2  0   0.205   14.7238    0.2389   1.1779
 IGC  H81   H  HCH2  0   0.206   12.7704    1.7571   1.5709
 IGC  H82   H  HCH2  0   0.205   12.3206    1.6113  -0.1143
 IGC  H91   H  HCH2  0   0.207   12.0100   -0.8557   0.1842
 IGC  H92   H  HCH2  0   0.206   12.4612   -0.7086   1.8694
 IGC  H101  H  HCH2  0   0.207   10.5157    0.8244   2.2546
 IGC  H102  H  HCH2  0   0.207   10.0621    0.6656   0.5716
 IGC  H111  H  HCH2  0   0.209    9.7424   -1.7992   0.8955
 IGC  H112  H  HCH2  0   0.209   10.1914   -1.6339   2.5801
 IGC  H121  H  HCH2  0   0.214    8.2548   -0.0820   2.9406
 IGC  H122  H  HCH2  0   0.215    7.7992   -0.2655   1.2602
 IGC  H131  H  HCH2  0   0.227    7.4486   -2.7202   1.6151
 IGC  H132  H  HCH2  0   0.227    7.9349   -2.5369   3.2924
 IGC  H14   H  H     0   0.231    5.9512   -1.0262   3.7118
 IGC  H15   H  H     0   0.244    5.0851   -2.7018   1.3083
 IGC  H16   H  HCH1  0   0.248    2.9963   -2.5680   2.7752
 IGC  HO1   H  HOH1  0   0.448    3.9316    0.0064   3.4082
 IGC  H17   H  HCH1  0   0.266    3.4340   -0.1611   0.9712
 IGC  H181  H  HCH2  0   0.225    0.8497   -1.3942   2.0186
 IGC  H182  H  HCH2  0   0.226    1.4884    0.2265   2.3205
 IGC  H19   H  HCH1  0   0.186   -0.1404    1.4095   1.3324
 IGC  H20   H  HCH1  0   0.224   -2.3766    1.2956   1.8918
 IGC  H211  H  HCH2  0   0.203   -4.5028    0.0514   1.8607
 IGC  H212  H  HCH2  0   0.200   -3.7522   -1.2517   0.9323
 IGC  HO4   H  HOH1  0   0.457   -3.7421   -1.5599   3.2718
 IGC  H22   H  HCH1  0   0.246   -3.1966    0.4068  -0.9229
 IGC  H23   H  HCH1  0   0.184   -5.4675    0.3999  -0.1788
 IGC  H24   H  HCH1  0   0.230   -6.6811    0.0340  -2.0734
 IGC  H251  H  HCH2  0   0.200   -7.4291    0.8788  -4.3064
 IGC  H252  H  HCH2  0   0.209   -6.2130    2.1535  -4.2069
 IGC  HO7   H  HOH1  0   0.456   -5.3123    0.3333  -5.2321
 IGC  H26   H  HCH1  0   0.234   -8.6787    1.3162  -2.2372
 IGC  HO8   H  HOH1  0   0.449   -8.4496    3.6557  -1.9375
 IGC  H27   H  HCH1  0   0.250   -7.9770    0.7574  -0.0163
 IGC  H28   H  HCR6  0   0.193  -10.2637    1.2908  -0.4616
 IGC  H29   H  HCR6  0   0.223  -11.4752    0.0056   1.0332
 IGC  H301  H  HCH2  0   0.206  -10.8513    0.6750   3.9363
 IGC  H302  H  HCH2  0   0.203  -12.1297   -0.4190   3.4041
 IGC  H11   H  HOH1  0   0.456  -10.0952   -1.4991   3.8050
 IGC  H31   H  HCR6  0   0.223  -13.3877    1.0699   1.8664
 IGC  H12   H  HOH1  0   0.449  -12.9274    3.3111   2.8008
 IGC  H32   H  HCR6  0   0.226  -12.6616    1.7344  -0.2665
 IGC  H13   H  HOH1  0   0.459  -13.5287    3.9621  -0.1767
 IGC  H33   H  HCR6  0   0.231  -11.1638    3.4745  -0.8201
 IGC  H1    H  HOH1  0   0.451  -10.1018    4.6308   0.8396
 IGC  H34   H  HCH1  0   0.227   -6.3362    3.3251   0.0008
 IGC  H2    H  HOH1  0   0.454   -5.7097    2.4497   2.0079
 IGC  H35   H  HCH1  0   0.213   -1.7571    2.8978   0.0727
 IGC  H3    H  HOH1  0   0.450   -1.6043    3.2528  -2.1927
 IGC  H36   H  HCH1  0   0.222   -0.7027    0.5457  -1.5508
 IGC  H4    H  HOH1  0   0.456    1.2155    1.7573  -1.3625
 IGC  HN1   H  HNH1  0   0.402    3.4845   -1.6204  -0.6615
 IGC  H381  H  HCH2  0   0.268    1.6613   -3.2817  -2.0796
 IGC  H382  H  HCH2  0   0.250    3.3724   -3.4984  -1.8066
 IGC  H391  H  HCH2  0   0.220    2.8801   -5.6845  -0.6309
 IGC  H392  H  HCH2  0   0.222    1.1790   -5.4618  -0.9767
 IGC  H401  H  HCH2  0   0.211    1.6963   -5.4415  -3.4367
 IGC  H402  H  HCH2  0   0.210    3.3902   -5.6897  -3.0733
 IGC  H411  H  HCH2  0   0.207    2.8141   -7.8507  -1.9265
 IGC  H412  H  HCH2  0   0.208    1.1299   -7.6032  -2.3296
 IGC  H421  H  HCH2  0   0.206    1.7203   -7.6254  -4.7712
 IGC  H422  H  HCH2  0   0.206    3.3997   -7.8874  -4.3567
 IGC  H431  H  HCH2  0   0.210    2.7783  -10.0339  -3.2213
 IGC  H432  H  HCH2  0   0.210    1.1052   -9.7735  -3.6547
 IGC  H441  H  HCH3  0   0.215    1.7256   -9.8420  -6.0973
 IGC  H442  H  HCH3  0   0.215    3.4066  -10.1190  -5.6545
 IGC  H443  H  HCH3  0   0.226    2.1855  -11.3304  -5.2756

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 IGC  C1   C2    single  1.522  0.020  1.522
 IGC  C1   H11A  single  0.970  0.020  1.090
 IGC  C1   H12A  single  0.970  0.020  1.090
 IGC  C1   H13A  single  0.970  0.020  1.090
 IGC  C2   C3    single  1.524  0.020  1.524
 IGC  C2   H21   single  0.970  0.020  1.090
 IGC  C2   H22A  single  0.970  0.020  1.090
 IGC  C3   C4    single  1.523  0.020  1.523
 IGC  C3   H31A  single  0.970  0.020  1.090
 IGC  C3   H32A  single  0.970  0.020  1.090
 IGC  C4   C5    single  1.524  0.020  1.524
 IGC  C4   H41   single  0.970  0.020  1.090
 IGC  C4   H42   single  0.970  0.020  1.090
 IGC  C5   C6    single  1.523  0.020  1.523
 IGC  C5   H51   single  0.970  0.020  1.090
 IGC  C5   H52   single  0.970  0.020  1.090
 IGC  C6   C7    single  1.524  0.020  1.524
 IGC  C6   H61   single  0.970  0.020  1.090
 IGC  C6   H62   single  0.970  0.020  1.090
 IGC  C7   C8    single  1.523  0.020  1.523
 IGC  C7   H71   single  0.970  0.020  1.090
 IGC  C7   H72   single  0.970  0.020  1.090
 IGC  C8   C9    single  1.524  0.020  1.524
 IGC  C8   H81   single  0.970  0.020  1.090
 IGC  C8   H82   single  0.970  0.020  1.090
 IGC  C9   C10   single  1.523  0.020  1.523
 IGC  C9   H91   single  0.970  0.020  1.090
 IGC  C9   H92   single  0.970  0.020  1.090
 IGC  C10  C11   single  1.524  0.020  1.524
 IGC  C10  H101  single  0.970  0.020  1.090
 IGC  C10  H102  single  0.970  0.020  1.090
 IGC  C11  C12   single  1.523  0.020  1.523
 IGC  C11  H111  single  0.970  0.020  1.090
 IGC  C11  H112  single  0.970  0.020  1.090
 IGC  C12  C13   single  1.529  0.020  1.529
 IGC  C12  H121  single  0.970  0.020  1.090
 IGC  C12  H122  single  0.970  0.020  1.090
 IGC  C13  C14   single  1.496  0.020  1.496
 IGC  C13  H131  single  0.970  0.020  1.090
 IGC  C13  H132  single  0.970  0.020  1.090
 IGC  C14  C15   double  1.329  0.020  1.329
 IGC  C14  H14   single  0.930  0.020  1.080
 IGC  C15  C16   single  1.503  0.020  1.503
 IGC  C15  H15   single  0.930  0.020  1.080
 IGC  C16  O1    single  1.406  0.020  1.406
 IGC  C16  C17   single  1.548  0.020  1.548
 IGC  C16  H16   single  0.970  0.020  1.090
 IGC  O1   HO1   single  0.850  0.020  0.980
 IGC  C17  C18   single  1.526  0.020  1.526
 IGC  C17  N1    single  1.449  0.020  1.449
 IGC  C17  H17   single  0.970  0.020  1.090
 IGC  C18  O2    single  1.415  0.020  1.415
 IGC  C18  H181  single  0.970  0.020  1.090
 IGC  C18  H182  single  0.970  0.020  1.090
 IGC  O2   C19   single  1.375  0.020  1.375
 IGC  C19  O3    single  1.404  0.020  1.404
 IGC  C19  C36   single  1.524  0.020  1.524
 IGC  C19  H19   single  0.970  0.020  1.090
 IGC  O3   C20   single  1.411  0.020  1.411
 IGC  C20  C21   single  1.515  0.020  1.515
 IGC  C20  C22   single  1.537  0.020  1.537
 IGC  C20  H20   single  0.970  0.020  1.090
 IGC  C21  O4    single  1.406  0.020  1.406
 IGC  C21  H211  single  0.970  0.020  1.090
 IGC  C21  H212  single  0.970  0.020  1.090
 IGC  O4   HO4   single  0.850  0.020  0.980
 IGC  C22  O5    single  1.415  0.020  1.415
 IGC  C22  C35   single  1.525  0.020  1.525
 IGC  C22  H22   single  0.970  0.020  1.090
 IGC  O5   C23   single  1.382  0.020  1.382
 IGC  C23  O6    single  1.396  0.020  1.396
 IGC  C23  C34   single  1.531  0.020  1.531
 IGC  C23  H23   single  0.970  0.020  1.090
 IGC  O6   C24   single  1.412  0.020  1.412
 IGC  C24  C25   single  1.514  0.020  1.514
 IGC  C24  C26   single  1.523  0.020  1.523
 IGC  C24  H24   single  0.970  0.020  1.090
 IGC  C25  O7    single  1.407  0.020  1.407
 IGC  C25  H251  single  0.970  0.020  1.090
 IGC  C25  H252  single  0.970  0.020  1.090
 IGC  O7   HO7   single  0.850  0.020  0.980
 IGC  C26  O8    single  1.405  0.020  1.405
 IGC  C26  C27   single  1.532  0.020  1.532
 IGC  C26  H26   single  0.970  0.020  1.090
 IGC  O8   HO8   single  0.850  0.020  0.980
 IGC  C27  O9    single  1.417  0.020  1.417
 IGC  C27  C34   single  1.519  0.020  1.519
 IGC  C27  H27   single  0.970  0.020  1.090
 IGC  O9   C28   single  1.384  0.020  1.384
 IGC  C28  O10   single  1.398  0.020  1.398
 IGC  C28  C33   single  1.529  0.020  1.529
 IGC  C28  H28   single  0.970  0.020  1.090
 IGC  O10  C29   single  1.413  0.020  1.413
 IGC  C29  C30   single  1.513  0.020  1.513
 IGC  C29  C31   single  1.526  0.020  1.526
 IGC  C29  H29   single  0.970  0.020  1.090
 IGC  C30  O11   single  1.408  0.020  1.408
 IGC  C30  H301  single  0.970  0.020  1.090
 IGC  C30  H302  single  0.970  0.020  1.090
 IGC  O11  H11   single  0.850  0.020  0.980
 IGC  C31  O12   single  1.403  0.020  1.403
 IGC  C31  C32   single  1.528  0.020  1.528
 IGC  C31  H31   single  0.970  0.020  1.090
 IGC  O12  H12   single  0.850  0.020  0.980
 IGC  C32  O13   single  1.405  0.020  1.405
 IGC  C32  C33   single  1.528  0.020  1.528
 IGC  C32  H32   single  0.970  0.020  1.090
 IGC  O13  H13   single  0.850  0.020  0.980
 IGC  C33  O14   single  1.400  0.020  1.400
 IGC  C33  H33   single  0.970  0.020  1.090
 IGC  O14  H1    single  0.850  0.020  0.980
 IGC  C34  O15   single  1.402  0.020  1.402
 IGC  C34  H34   single  0.970  0.020  1.090
 IGC  O15  H2    single  0.850  0.020  0.980
 IGC  C35  O16   single  1.402  0.020  1.402
 IGC  C35  C36   single  1.525  0.020  1.525
 IGC  C35  H35   single  0.970  0.020  1.090
 IGC  O16  H3    single  0.850  0.020  0.980
 IGC  C36  O17   single  1.405  0.020  1.405
 IGC  C36  H36   single  0.970  0.020  1.090
 IGC  O17  H4    single  0.850  0.020  0.980
 IGC  N1   C37   single  1.346  0.020  1.346
 IGC  N1   HN1   single  0.860  0.020  1.020
 IGC  C37  O18   double  1.223  0.020  1.223
 IGC  C37  C38   single  1.515  0.020  1.515
 IGC  C38  C39   single  1.522  0.020  1.522
 IGC  C38  H381  single  0.970  0.020  1.090
 IGC  C38  H382  single  0.970  0.020  1.090
 IGC  C39  C40   single  1.523  0.020  1.523
 IGC  C39  H391  single  0.970  0.020  1.090
 IGC  C39  H392  single  0.970  0.020  1.090
 IGC  C40  C41   single  1.523  0.020  1.523
 IGC  C40  H401  single  0.970  0.020  1.090
 IGC  C40  H402  single  0.970  0.020  1.090
 IGC  C41  C42   single  1.523  0.020  1.523
 IGC  C41  H411  single  0.970  0.020  1.090
 IGC  C41  H412  single  0.970  0.020  1.090
 IGC  C42  C43   single  1.524  0.020  1.524
 IGC  C42  H421  single  0.970  0.020  1.090
 IGC  C42  H422  single  0.970  0.020  1.090
 IGC  C43  C44   single  1.522  0.020  1.522
 IGC  C43  H431  single  0.970  0.020  1.090
 IGC  C43  H432  single  0.970  0.020  1.090
 IGC  C44  H441  single  0.970  0.020  1.090
 IGC  C44  H442  single  0.970  0.020  1.090
 IGC  C44  H443  single  0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 IGC  H13A  C1   H12A  107.51  3.000
 IGC  H13A  C1   H11A  107.54  3.000
 IGC  H12A  C1   H11A  107.56  3.000
 IGC  H13A  C1   C2    111.15  3.000
 IGC  H12A  C1   C2    111.26  3.000
 IGC  H11A  C1   C2    111.62  3.000
 IGC  H22A  C2   H21   106.01  3.000
 IGC  H22A  C2   C3    109.24  3.000
 IGC  H21   C2   C3    109.27  3.000
 IGC  H22A  C2   C1    109.48  3.000
 IGC  H21   C2   C1    109.67  3.000
 IGC  C3    C2   C1    112.93  3.000
 IGC  H32A  C3   H31A  106.00  3.000
 IGC  H32A  C3   C4    109.34  3.000
 IGC  H31A  C3   C4    109.44  3.000
 IGC  H32A  C3   C2    109.31  3.000
 IGC  H31A  C3   C2    109.17  3.000
 IGC  C4    C3   C2    113.32  3.000
 IGC  H42   C4   H41   106.01  3.000
 IGC  H42   C4   C5    109.29  3.000
 IGC  H41   C4   C5    109.26  3.000
 IGC  H42   C4   C3    109.27  3.000
 IGC  H41   C4   C3    109.40  3.000
 IGC  C5    C4   C3    113.35  3.000
 IGC  H52   C5   H51   106.02  3.000
 IGC  H52   C5   C6    109.29  3.000
 IGC  H51   C5   C6    109.43  3.000
 IGC  H52   C5   C4    109.34  3.000
 IGC  H51   C5   C4    109.26  3.000
 IGC  C6    C5   C4    113.24  3.000
 IGC  H62   C6   H61   106.00  3.000
 IGC  H62   C6   C7    109.31  3.000
 IGC  H61   C6   C7    109.22  3.000
 IGC  H62   C6   C5    109.26  3.000
 IGC  H61   C6   C5    109.38  3.000
 IGC  C7    C6   C5    113.40  3.000
 IGC  H72   C7   H71   106.03  3.000
 IGC  H72   C7   C8    109.29  3.000
 IGC  H71   C7   C8    109.45  3.000
 IGC  H72   C7   C6    109.33  3.000
 IGC  H71   C7   C6    109.29  3.000
 IGC  C8    C7   C6    113.18  3.000
 IGC  H82   C8   H81   106.00  3.000
 IGC  H82   C8   C9    109.31  3.000
 IGC  H81   C8   C9    109.19  3.000
 IGC  H82   C8   C7    109.25  3.000
 IGC  H81   C8   C7    109.37  3.000
 IGC  C9    C8   C7    113.45  3.000
 IGC  H92   C9   H91   106.05  3.000
 IGC  H92   C9   C10   109.32  3.000
 IGC  H91   C9   C10   109.47  3.000
 IGC  H92   C9   C8    109.34  3.000
 IGC  H91   C9   C8    109.33  3.000
 IGC  C10   C9   C8    113.10  3.000
 IGC  H102  C10  H101  106.01  3.000
 IGC  H102  C10  C11   109.31  3.000
 IGC  H101  C10  C11   109.16  3.000
 IGC  H102  C10  C9    109.24  3.000
 IGC  H101  C10  C9    109.36  3.000
 IGC  C11   C10  C9    113.49  3.000
 IGC  H112  C11  H111  106.11  3.000
 IGC  H112  C11  C12   109.35  3.000
 IGC  H111  C11  C12   109.49  3.000
 IGC  H112  C11  C10   109.40  3.000
 IGC  H111  C11  C10   109.40  3.000
 IGC  C12   C11  C10   112.86  3.000
 IGC  H122  C12  H121  106.15  3.000
 IGC  H122  C12  C13   109.06  3.000
 IGC  H121  C12  C13   109.18  3.000
 IGC  H122  C12  C11   109.51  3.000
 IGC  H121  C12  C11   109.45  3.000
 IGC  C13   C12  C11   113.25  3.000
 IGC  H132  C13  H131  106.63  3.000
 IGC  H132  C13  C14   109.40  3.000
 IGC  H131  C13  C14   110.26  3.000
 IGC  H132  C13  C12   108.72  3.000
 IGC  H131  C13  C12   109.84  3.000
 IGC  C14   C13  C12   111.84  3.000
 IGC  H14   C14  C15   120.14  3.000
 IGC  H14   C14  C13   115.35  3.000
 IGC  C15   C14  C13   124.50  3.000
 IGC  H15   C15  C16   115.46  3.000
 IGC  H15   C15  C14   118.87  3.000
 IGC  C16   C15  C14   125.67  3.000
 IGC  H16   C16  C17   107.87  3.000
 IGC  H16   C16  O1    105.54  3.000
 IGC  C17   C16  O1    110.56  3.000
 IGC  H16   C16  C15   108.69  3.000
 IGC  C17   C16  C15   110.52  3.000
 IGC  O1    C16  C15   113.38  3.000
 IGC  HO1   O1   C16   108.63  3.000
 IGC  H17   C17  N1    105.07  3.000
 IGC  H17   C17  C18   107.53  3.000
 IGC  N1    C17  C18   112.85  3.000
 IGC  H17   C17  C16   107.36  3.000
 IGC  N1    C17  C16   112.04  3.000
 IGC  C18   C17  C16   111.53  3.000
 IGC  H182  C18  H181  107.91  3.000
 IGC  H182  C18  O2    110.08  3.000
 IGC  H181  C18  O2    111.02  3.000
 IGC  H182  C18  C17   108.99  3.000
 IGC  H181  C18  C17   111.16  3.000
 IGC  O2    C18  C17   107.68  3.000
 IGC  C19   O2   C18   115.32  3.000
 IGC  H19   C19  C36   109.74  3.000
 IGC  H19   C19  O3    109.34  3.000
 IGC  C36   C19  O3    109.58  3.000
 IGC  H19   C19  O2    110.99  3.000
 IGC  C36   C19  O2    108.24  3.000
 IGC  O3    C19  O2    108.93  3.000
 IGC  C20   O3   C19   112.87  3.000
 IGC  H20   C20  C22   108.42  3.000
 IGC  H20   C20  C21   108.55  3.000
 IGC  C22   C20  C21   113.14  3.000
 IGC  H20   C20  O3    110.11  3.000
 IGC  C22   C20  O3    108.90  3.000
 IGC  C21   C20  O3    107.72  3.000
 IGC  H212  C21  H211  107.31  3.000
 IGC  H212  C21  O4    111.83  3.000
 IGC  H211  C21  O4    111.11  3.000
 IGC  H212  C21  C20   109.23  3.000
 IGC  H211  C21  C20   108.79  3.000
 IGC  O4    C21  C20   108.52  3.000
 IGC  HO4   O4   C21   107.80  3.000
 IGC  H22   C22  C35   108.97  3.000
 IGC  H22   C22  O5    110.89  3.000
 IGC  C35   C22  O5    107.96  3.000
 IGC  H22   C22  C20   109.15  3.000
 IGC  C35   C22  C20   109.29  3.000
 IGC  O5    C22  C20   110.54  3.000
 IGC  C23   O5   C22   116.78  3.000
 IGC  H23   C23  C34   108.93  3.000
 IGC  H23   C23  O6    109.18  3.000
 IGC  C34   C23  O6    111.15  3.000
 IGC  H23   C23  O5    111.13  3.000
 IGC  C34   C23  O5    107.37  3.000
 IGC  O6    C23  O5    109.09  3.000
 IGC  C24   O6   C23   111.91  3.000
 IGC  H24   C24  C26   106.97  3.000
 IGC  H24   C24  C25   108.15  3.000
 IGC  C26   C24  C25   112.41  3.000
 IGC  H24   C24  O6    110.23  3.000
 IGC  C26   C24  O6    110.24  3.000
 IGC  C25   C24  O6    108.80  3.000
 IGC  H252  C25  H251  107.11  3.000
 IGC  H252  C25  O7    111.84  3.000
 IGC  H251  C25  O7    111.61  3.000
 IGC  H252  C25  C24   109.67  3.000
 IGC  H251  C25  C24   107.87  3.000
 IGC  O7    C25  C24   108.65  3.000
 IGC  HO7   O7   C25   107.99  3.000
 IGC  H26   C26  C27   108.27  3.000
 IGC  H26   C26  O8    111.17  3.000
 IGC  C27   C26  O8    111.57  3.000
 IGC  H26   C26  C24   107.73  3.000
 IGC  C27   C26  C24   109.41  3.000
 IGC  O8    C26  C24   108.61  3.000
 IGC  HO8   O8   C26   108.26  3.000
 IGC  H27   C27  C34   108.58  3.000
 IGC  H27   C27  O9    110.46  3.000
 IGC  C34   C27  O9    108.61  3.000
 IGC  H27   C27  C26   108.55  3.000
 IGC  C34   C27  C26   111.09  3.000
 IGC  O9    C27  C26   109.53  3.000
 IGC  C28   O9   C27   115.80  3.000
 IGC  H28   C28  C33   108.22  3.000
 IGC  H28   C28  O10   109.75  3.000
 IGC  C33   C28  O10   111.38  3.000
 IGC  H28   C28  O9    111.13  3.000
 IGC  C33   C28  O9    108.42  3.000
 IGC  O10   C28  O9    107.95  3.000
 IGC  C29   O10  C28   112.50  3.000
 IGC  H29   C29  C31   106.62  3.000
 IGC  H29   C29  C30   108.06  3.000
 IGC  C31   C29  C30   112.30  3.000
 IGC  H29   C29  O10   109.90  3.000
 IGC  C31   C29  O10   111.30  3.000
 IGC  C30   C29  O10   108.59  3.000
 IGC  H302  C30  H301  107.10  3.000
 IGC  H302  C30  O11   111.63  3.000
 IGC  H301  C30  O11   111.74  3.000
 IGC  H302  C30  C29   107.86  3.000
 IGC  H301  C30  C29   109.66  3.000
 IGC  O11   C30  C29   108.75  3.000
 IGC  H11   O11  C30   107.91  3.000
 IGC  H31   C31  C32   107.29  3.000
 IGC  H31   C31  O12   110.88  3.000
 IGC  C32   C31  O12   113.10  3.000
 IGC  H31   C31  C29   107.06  3.000
 IGC  C32   C31  C29   108.65  3.000
 IGC  O12   C31  C29   109.64  3.000
 IGC  H12   O12  C31   108.18  3.000
 IGC  H32   C32  C33   106.13  3.000
 IGC  H32   C32  O13   111.10  3.000
 IGC  C33   C32  O13   113.04  3.000
 IGC  H32   C32  C31   106.39  3.000
 IGC  C33   C32  C31   112.55  3.000
 IGC  O13   C32  C31   107.47  3.000
 IGC  H13   O13  C32   109.38  3.000
 IGC  H33   C33  O14   111.09  3.000
 IGC  H33   C33  C32   108.07  3.000
 IGC  O14   C33  C32   110.13  3.000
 IGC  H33   C33  C28   107.27  3.000
 IGC  O14   C33  C28   112.42  3.000
 IGC  C32   C33  C28   107.68  3.000
 IGC  H1    O14  C33   108.18  3.000
 IGC  H34   C34  O15   111.72  3.000
 IGC  H34   C34  C27   109.06  3.000
 IGC  O15   C34  C27   108.45  3.000
 IGC  H34   C34  C23   107.84  3.000
 IGC  O15   C34  C23   111.28  3.000
 IGC  C27   C34  C23   108.42  3.000
 IGC  H2    O15  C34   108.22  3.000
 IGC  H35   C35  C36   107.84  3.000
 IGC  H35   C35  O16   110.93  3.000
 IGC  C36   C35  O16   111.64  3.000
 IGC  H35   C35  C22   107.57  3.000
 IGC  C36   C35  C22   110.06  3.000
 IGC  O16   C35  C22   108.72  3.000
 IGC  H3    O16  C35   107.78  3.000
 IGC  H36   C36  O17   111.48  3.000
 IGC  H36   C36  C35   108.52  3.000
 IGC  O17   C36  C35   107.52  3.000
 IGC  H36   C36  C19   107.94  3.000
 IGC  O17   C36  C19   111.76  3.000
 IGC  C35   C36  C19   109.57  3.000
 IGC  H4    O17  C36   108.44  3.000
 IGC  HN1   N1   C37   117.56  3.000
 IGC  HN1   N1   C17   116.54  3.000
 IGC  C37   N1   C17   125.81  3.000
 IGC  C38   C37  O18   122.23  3.000
 IGC  C38   C37  N1    114.65  3.000
 IGC  O18   C37  N1    123.11  3.000
 IGC  H382  C38  H381  105.82  3.000
 IGC  H382  C38  C39   110.23  3.000
 IGC  H381  C38  C39   109.77  3.000
 IGC  H382  C38  C37   110.02  3.000
 IGC  H381  C38  C37   107.50  3.000
 IGC  C39   C38  C37   113.19  3.000
 IGC  H392  C39  H391  106.32  3.000
 IGC  H392  C39  C40   109.50  3.000
 IGC  H391  C39  C40   109.21  3.000
 IGC  H392  C39  C38   109.57  3.000
 IGC  H391  C39  C38   109.65  3.000
 IGC  C40   C39  C38   112.41  3.000
 IGC  H402  C40  H401  106.02  3.000
 IGC  H402  C40  C41   109.36  3.000
 IGC  H401  C40  C41   109.40  3.000
 IGC  H402  C40  C39   109.56  3.000
 IGC  H401  C40  C39   109.61  3.000
 IGC  C41   C40  C39   112.67  3.000
 IGC  H412  C41  H411  105.94  3.000
 IGC  H412  C41  C42   109.43  3.000
 IGC  H411  C41  C42   109.29  3.000
 IGC  H412  C41  C40   109.17  3.000
 IGC  H411  C41  C40   109.31  3.000
 IGC  C42   C41  C40   113.43  3.000
 IGC  H422  C42  H421  105.93  3.000
 IGC  H422  C42  C43   109.25  3.000
 IGC  H421  C42  C43   109.31  3.000
 IGC  H422  C42  C41   109.40  3.000
 IGC  H421  C42  C41   109.49  3.000
 IGC  C43   C42  C41   113.20  3.000
 IGC  H432  C43  H431  105.98  3.000
 IGC  H432  C43  C44   109.63  3.000
 IGC  H431  C43  C44   109.63  3.000
 IGC  H432  C43  C42   109.18  3.000
 IGC  H431  C43  C42   109.24  3.000
 IGC  C44   C43  C42   112.95  3.000
 IGC  H443  C44  H442  107.60  3.000
 IGC  H443  C44  H441  107.61  3.000
 IGC  H442  C44  H441  107.43  3.000
 IGC  H443  C44  C43   111.64  3.000
 IGC  H442  C44  C43   111.19  3.000
 IGC  H441  C44  C43   111.17  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 IGC  CONST_01  O18   C37  N1   C17     0.00   0.0  0
 IGC  CONST_02  C38   C37  N1   C17   180.00   0.0  0
 IGC  CONST_03  HN1   N1   C37  O18   180.00   0.0  0
 IGC  Var_01    H181  C18  O2   C19    73.96  30.0  1
 IGC  Var_02    C16   C15  C14  C13  -177.49   0.0  2
 IGC  Var_03    C4    C3   C2   C1    179.79  30.0  3
 IGC  Var_04    C5    C4   C3   C2    179.50  30.0  3
 IGC  Var_05    C6    C5   C4   C3    179.83  30.0  3
 IGC  Var_06    C7    C6   C5   C4    179.95  30.0  3
 IGC  Var_07    C8    C7   C6   C5    179.85  30.0  3
 IGC  Var_08    C9    C8   C7   C6   -179.77  30.0  3
 IGC  Var_09    C10   C9   C8   C7    179.94  30.0  3
 IGC  Var_10    C11   C10  C9   C8   -179.51  30.0  3
 IGC  Var_11    C12   C11  C10  C9   -179.79  30.0  3
 IGC  Var_12    C13   C12  C11  C10  -179.41  30.0  3
 IGC  Var_13    C14   C13  C12  C11   178.41  30.0  3
 IGC  Var_14    C15   C14  C13  C12   117.00  30.0  3
 IGC  Var_15    C39   C38  C37  N1    152.70  30.0  3
 IGC  Var_16    C40   C39  C38  C37  -179.17  30.0  3
 IGC  Var_17    C41   C40  C39  C38  -179.01  30.0  3
 IGC  Var_18    C42   C41  C40  C39  -178.56  30.0  3
 IGC  Var_19    C43   C42  C41  C40  -179.40  30.0  3
 IGC  Var_20    C44   C43  C42  C41  -179.29  30.0  3
 IGC  Var_21    H11A  C1   C2   C3    179.03  30.0  3
 IGC  Var_22    H441  C44  C43  C42   -59.25  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 IGC  chir_01  C16  C15  O1   C17  negativ
 IGC  chir_02  C17  N1   C16  C18  positiv
 IGC  chir_03  C19  O2   O3   C36  positiv
 IGC  chir_04  C20  O3   C21  C22  positiv
 IGC  chir_05  C22  O5   C35  C20  negativ
 IGC  chir_06  C23  O5   O6   C34  positiv
 IGC  chir_07  C24  O6   C25  C26  positiv
 IGC  chir_08  C26  O8   C24  C27  negativ
 IGC  chir_09  C27  O9   C34  C26  positiv
 IGC  chir_10  C28  O10  O9   C33  positiv
 IGC  chir_11  C29  O10  C30  C31  negativ
 IGC  chir_12  C31  O12  C29  C32  positiv
 IGC  chir_13  C32  O13  C33  C31  negativ
 IGC  chir_14  C33  O14  C28  C32  negativ
 IGC  chir_15  C34  O15  C23  C27  negativ
 IGC  chir_16  C35  O16  C22  C36  negativ
 IGC  chir_17  C36  O17  C35  C19  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 IGC  plan-1  C17  0.020
 IGC  plan-1  N1   0.020
 IGC  plan-1  C37  0.020
 IGC  plan-1  O18  0.020
 IGC  plan-1  C38  0.020
 IGC  plan-1  HN1  0.020
 IGC  plan-2  C13  0.020
 IGC  plan-2  C14  0.020
 IGC  plan-2  C15  0.020
 IGC  plan-2  C16  0.020
 IGC  plan-2  H14  0.020
 IGC  plan-2  H15  0.020

