# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 19 20:23:59 2020
#   Inital geometry file: a 266 line input string
#   Ligand name: N-{(2S,3R,4E)-1-[(3,6-di-O-sulfo-beta-D-galactopyranosyl)oxy]-3-hydroxyoctadec-4-en-2-yl}dodecanamide
#   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[S](O)(=O)=O)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O)NC(=O)CCCCCCCCCCC
#
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
 0SG  0SG  N-{(2S,3R,4E)-1-[(3,6-di-O-sulfo-beta-D-galactopyranosyl)oxy]-3-hydroxyoctadec-4-en-2-yl}dodecanamide  ligand  120  53  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0SG
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
 0SG  C17  C  CH3    0  -0.662   16.2425  -2.0134  -1.9641
 0SG  C16  C  CH2    0  -0.419   14.8399  -1.5398  -2.3202
 0SG  C15  C  CH2    0  -0.406   14.1074  -0.9189  -1.1370
 0SG  C14  C  CH2    0  -0.411   12.7003  -0.4444  -1.4792
 0SG  C13  C  CH2    0  -0.411   11.9701   0.1797  -0.2966
 0SG  C12  C  CH2    0  -0.411   10.5588   0.6423  -0.6384
 0SG  C11  C  CH2    0  -0.411    9.8223   1.2642   0.5415
 0SG  C10  C  CH2    0  -0.420    8.4039   1.7009   0.1959
 0SG  C9   C  CH2    0  -0.411    7.6505   2.3117   1.3714
 0SG  C8   C  CH2    0  -0.423    6.2181   2.6935   1.0179
 0SG  C7   C  CH2    0  -0.413    5.4357   3.2921   2.1804
 0SG  C6   C  CH2    0  -0.413    3.9867   3.5811   1.8101
 0SG  C5   C  CH2    0  -0.481    3.1658   4.1987   2.9446
 0SG  C4   C  C1     0  -0.208    1.7569   4.4280   2.4999
 0SG  C3   C  C1     0  -0.278    0.7032   3.7606   2.9581
 0SG  C2   C  CH1    0  -0.016   -0.6972   3.8621   2.4253
 0SG  O1   O  OH1    0  -0.657   -0.8233   4.7186   1.3163
 0SG  C1   C  CH1    0  -0.140   -1.2465   2.4528   2.1251
 0SG  C    C  CH2    0  -0.158   -0.3225   1.6461   1.2115
 0SG  O    O  O2     0  -0.490   -0.9533   0.4268   0.8800
 0SG  C43  C  CH1    0   0.276   -0.3058  -0.7370   1.2371
 0SG  O6   O  O2     0  -0.492    0.6064  -1.0430   0.2175
 0SG  C44  C  CH1    0  -0.008   -1.3706  -1.8275   1.4097
 0SG  O3   O  OH1    0  -0.693   -2.1360  -1.5959   2.5564
 0SG  C45  C  CH1    0   0.001   -0.6829  -3.1765   1.5708
 0SG  O4   O  OC2    0  -0.620   -1.6845  -4.1794   1.5900
 0SG  S    S  S      0   1.566   -1.5152  -5.4281   2.6440
 0SG  O9   O  OS     0  -0.735   -2.7214  -6.1948   2.3427
 0SG  O8   O  OS     0  -0.739   -0.2601  -6.0938   2.2813
 0SG  O10  O  OS    -1  -0.739   -1.4905  -4.8297   3.9802
 0SG  C46  C  CH1    0  -0.012    0.3257  -3.4253   0.4542
 0SG  O5   O  OH1    0  -0.673   -0.3607  -3.5534  -0.7678
 0SG  C47  C  CH1    0  -0.016    1.3022  -2.2506   0.4342
 0SG  C48  C  CH2    0  -0.174    2.3428  -2.3977  -0.6526
 0SG  O11  O  OC2    0  -0.614    3.3884  -1.4706  -0.3979
 0SG  S1   S  S      0   1.574    4.3284  -1.0376  -1.6728
 0SG  O13  O  OS     0  -0.745    4.7136  -2.2944  -2.3229
 0SG  O14  O  OS    -1  -0.743    3.4830  -0.1822  -2.5086
 0SG  O12  O  OS     0  -0.718    5.4193  -0.3428  -0.9940
 0SG  N    N  NH1    0  -0.629   -2.5660   2.5646   1.5478
 0SG  C18  C  C      0   0.604   -3.5752   1.7087   1.7639
 0SG  O2   O  O      0  -0.526   -3.5416   0.8269   2.6196
 0SG  C19  C  CH2    0  -0.588   -4.7684   1.8937   0.8535
 0SG  C20  C  CH2    0  -0.413   -6.0713   1.3421   1.4108
 0SG  C21  C  CH2    0  -0.415   -7.2021   1.4191   0.3923
 0SG  C22  C  CH2    0  -0.412   -8.5187   0.8610   0.9169
 0SG  C23  C  CH2    0  -0.411   -9.6358   0.8938  -0.1188
 0SG  C24  C  CH2    0  -0.411  -10.9558   0.3335   0.3959
 0SG  C25  C  CH2    0  -0.411  -12.0641   0.3524  -0.6496
 0SG  C26  C  CH2    0  -0.411  -13.3861  -0.2091  -0.1412
 0SG  C27  C  CH2    0  -0.405  -14.4888  -0.1959  -1.1926
 0SG  C28  C  CH2    0  -0.419  -15.8113  -0.7630  -0.6915
 0SG  C29  C  CH3    0  -0.662  -16.9027  -0.7476  -1.7530
 0SG  H1   H  HCH3   0   0.215   16.8530  -1.1889  -1.5901
 0SG  H2   H  HCH3   0   0.216   16.2144  -2.7790  -1.1868
 0SG  H3   H  HCH3   0   0.225   16.7561  -2.4383  -2.8273
 0SG  H4   H  HCH2   0   0.210   14.8958  -0.8104  -3.1343
 0SG  H5   H  HCH2   0   0.210   14.2550  -2.3808  -2.7058
 0SG  H6   H  HCH2   0   0.205   14.0550  -1.6482  -0.3209
 0SG  H7   H  HCH2   0   0.205   14.6918  -0.0753  -0.7523
 0SG  H8   H  HCH2   0   0.206   12.7529   0.2822  -2.2975
 0SG  H9   H  HCH2   0   0.206   12.1157  -1.2892  -1.8609
 0SG  H10  H  HCH2   0   0.206   11.9233  -0.5446   0.5241
 0SG  H11  H  HCH2   0   0.205   12.5503   1.0293   0.0807
 0SG  H12  H  HCH2   0   0.205   10.6042   1.3658  -1.4600
 0SG  H13  H  HCH2   0   0.206    9.9811  -0.2090  -1.0160
 0SG  H14  H  HCH2   0   0.205    9.7870   0.5441   1.3665
 0SG  H15  H  HCH2   0   0.204   10.3909   2.1244   0.9127
 0SG  H16  H  HCH2   0   0.203    8.4383   2.4241  -0.6266
 0SG  H17  H  HCH2   0   0.215    7.8400   0.8413  -0.1814
 0SG  H18  H  HCH2   0   0.204    7.6381   1.5989   2.2035
 0SG  H19  H  HCH2   0   0.204    8.1905   3.1938   1.7340
 0SG  H20  H  HCH2   0   0.204    6.2301   3.4081   0.1872
 0SG  H21  H  HCH2   0   0.218    5.6960   1.8066   0.6445
 0SG  H22  H  HCH2   0   0.208    5.4605   2.6042   3.0327
 0SG  H23  H  HCH2   0   0.209    5.9231   4.2140   2.5161
 0SG  H24  H  HCH2   0   0.215    3.9603   4.2496   0.9428
 0SG  H25  H  HCH2   0   0.213    3.5019   2.6519   1.4930
 0SG  H26  H  HCH2   0   0.229    3.1834   3.5412   3.8186
 0SG  H27  H  HCH2   0   0.230    3.6263   5.1450   3.2461
 0SG  H28  H  H      0   0.236    1.6332   5.1538   1.6995
 0SG  H30  H  H      0   0.253    0.8363   3.0420   3.7638
 0SG  H32  H  HCH1   0   0.267   -1.3460   4.2888   3.1983
 0SG  H33  H  HOH1   0   0.450   -0.1655   4.4828   0.6524
 0SG  H34  H  HCH1   0   0.267   -1.3348   1.9251   3.0771
 0SG  H35  H  HCH2   0   0.225   -0.1079   2.1929   0.2871
 0SG  H36  H  HCH2   0   0.232    0.6354   1.4750   1.7120
 0SG  H37  H  HCH1   0   0.187    0.2349  -0.6197   2.1958
 0SG  H38  H  HCH1   0   0.217   -1.9862  -1.8444   0.4969
 0SG  H39  H  HOH1   0   0.464   -2.5819  -0.7341   2.4866
 0SG  H40  H  HCH1   0   0.240   -0.1300  -3.1581   2.5201
 0SG  H41  H  HCH1   0   0.250    0.8872  -4.3343   0.6947
 0SG  H42  H  HOH1   0   0.460    0.1092  -4.1793  -1.3249
 0SG  H43  H  HCH1   0   0.228    1.8187  -2.2321   1.4088
 0SG  H44  H  HCH2   0   0.232    2.7347  -3.4194  -0.6398
 0SG  H45  H  HCH2   0   0.226    1.8794  -2.2249  -1.6286
 0SG  H46  H  HNH1   0   0.398   -2.6749   3.2415   0.8071
 0SG  H47  H  HCH2   0   0.256   -4.8790   2.9491   0.5908
 0SG  H48  H  HCH2   0   0.270   -4.5235   1.3802  -0.0840
 0SG  H49  H  HCH2   0   0.224   -5.9289   0.3025   1.7133
 0SG  H50  H  HCH2   0   0.222   -6.3522   1.8924   2.3138
 0SG  H51  H  HCH2   0   0.211   -7.3473   2.4591   0.0809
 0SG  H52  H  HCH2   0   0.211   -6.9097   0.8706  -0.5102
 0SG  H53  H  HCH2   0   0.207   -8.3670  -0.1711   1.2514
 0SG  H54  H  HCH2   0   0.208   -8.8267   1.4252   1.8042
 0SG  H55  H  HCH2   0   0.206   -9.7869   1.9252  -0.4562
 0SG  H56  H  HCH2   0   0.207   -9.3231   0.3290  -1.0043
 0SG  H57  H  HCH2   0   0.206  -10.8028  -0.6947   0.7419
 0SG  H58  H  HCH2   0   0.206  -11.2750   0.9042   1.2753
 0SG  H59  H  HCH2   0   0.205  -12.2166   1.3804  -0.9965
 0SG  H60  H  HCH2   0   0.206  -11.7423  -0.2182  -1.5282
 0SG  H61  H  HCH2   0   0.205  -13.2331  -1.2359   0.2091
 0SG  H62  H  HCH2   0   0.206  -13.7114   0.3636   0.7347
 0SG  H63  H  HCH2   0   0.205  -14.6449   0.8311  -1.5414
 0SG  H64  H  HCH2   0   0.205  -14.1605  -0.7656  -2.0695
 0SG  H65  H  HCH2   0   0.209  -15.6565  -1.7891  -0.3435
 0SG  H66  H  HCH2   0   0.210  -16.1407  -0.1941   0.1837
 0SG  H67  H  HCH3   0   0.215  -17.1201   0.2697  -2.0837
 0SG  H68  H  HCH3   0   0.215  -16.6034  -1.3213  -2.6325
 0SG  H69  H  HCH3   0   0.226  -17.8327  -1.1785  -1.3803

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
 0SG  C17  C16  single  1.523  0.020  1.523
 0SG  C14  C15  single  1.524  0.020  1.524
 0SG  C14  C13  single  1.524  0.020  1.524
 0SG  C16  C15  single  1.524  0.020  1.524
 0SG  O9   S    deloc   1.461  0.020  1.461
 0SG  C13  C12  single  1.524  0.020  1.524
 0SG  C12  C11  single  1.524  0.020  1.524
 0SG  C11  C10  single  1.524  0.020  1.524
 0SG  C10  C9   single  1.524  0.020  1.524
 0SG  O4   S    single  1.643  0.020  1.643
 0SG  O4   C45  single  1.418  0.020  1.418
 0SG  S    O8   deloc   1.466  0.020  1.466
 0SG  S    O10  deloc   1.464  0.020  1.464
 0SG  O5   C46  single  1.407  0.020  1.407
 0SG  C8   C9   single  1.524  0.020  1.524
 0SG  C8   C7   single  1.524  0.020  1.524
 0SG  O3   C44  single  1.398  0.020  1.398
 0SG  C7   C6   single  1.523  0.020  1.523
 0SG  C5   C6   single  1.530  0.020  1.530
 0SG  C5   C4   single  1.495  0.020  1.495
 0SG  C44  C45  single  1.523  0.020  1.523
 0SG  C44  C43  single  1.534  0.020  1.534
 0SG  C45  C46  single  1.525  0.020  1.525
 0SG  C4   C3   double  1.329  0.020  1.329
 0SG  C46  C47  single  1.528  0.020  1.528
 0SG  O1   C2   single  1.407  0.020  1.407
 0SG  C2   C3   single  1.502  0.020  1.502
 0SG  C2   C1   single  1.542  0.020  1.542
 0SG  O    C43  single  1.379  0.020  1.379
 0SG  O    C    single  1.412  0.020  1.412
 0SG  C43  O6   single  1.402  0.020  1.402
 0SG  O6   C47  single  1.410  0.020  1.410
 0SG  C47  C48  single  1.512  0.020  1.512
 0SG  C48  O11  single  1.420  0.020  1.420
 0SG  N    C1   single  1.445  0.020  1.445
 0SG  N    C18  single  1.341  0.020  1.341
 0SG  C1   C    single  1.529  0.020  1.529
 0SG  C19  C18  single  1.512  0.020  1.512
 0SG  C19  C20  single  1.521  0.020  1.521
 0SG  O13  S1   deloc   1.467  0.020  1.467
 0SG  C18  O2   double  1.229  0.020  1.229
 0SG  O11  S1   single  1.642  0.020  1.642
 0SG  S1   O12  deloc   1.461  0.020  1.461
 0SG  S1   O14  deloc   1.465  0.020  1.465
 0SG  C21  C20  single  1.524  0.020  1.524
 0SG  C21  C22  single  1.523  0.020  1.523
 0SG  C23  C22  single  1.524  0.020  1.524
 0SG  C23  C24  single  1.524  0.020  1.524
 0SG  C25  C24  single  1.524  0.020  1.524
 0SG  C25  C26  single  1.524  0.020  1.524
 0SG  C26  C27  single  1.524  0.020  1.524
 0SG  C27  C28  single  1.524  0.020  1.524
 0SG  C28  C29  single  1.523  0.020  1.523
 0SG  C17  H1   single  0.970  0.020  1.090
 0SG  C17  H2   single  0.970  0.020  1.090
 0SG  C17  H3   single  0.970  0.020  1.090
 0SG  C16  H4   single  0.970  0.020  1.090
 0SG  C16  H5   single  0.970  0.020  1.090
 0SG  C15  H6   single  0.970  0.020  1.090
 0SG  C15  H7   single  0.970  0.020  1.090
 0SG  C14  H8   single  0.970  0.020  1.090
 0SG  C14  H9   single  0.970  0.020  1.090
 0SG  C13  H10  single  0.970  0.020  1.090
 0SG  C13  H11  single  0.970  0.020  1.090
 0SG  C12  H12  single  0.970  0.020  1.090
 0SG  C12  H13  single  0.970  0.020  1.090
 0SG  C11  H14  single  0.970  0.020  1.090
 0SG  C11  H15  single  0.970  0.020  1.090
 0SG  C10  H16  single  0.970  0.020  1.090
 0SG  C10  H17  single  0.970  0.020  1.090
 0SG  C9   H18  single  0.970  0.020  1.090
 0SG  C9   H19  single  0.970  0.020  1.090
 0SG  C8   H20  single  0.970  0.020  1.090
 0SG  C8   H21  single  0.970  0.020  1.090
 0SG  C7   H22  single  0.970  0.020  1.090
 0SG  C7   H23  single  0.970  0.020  1.090
 0SG  C6   H24  single  0.970  0.020  1.090
 0SG  C6   H25  single  0.970  0.020  1.090
 0SG  C5   H26  single  0.970  0.020  1.090
 0SG  C5   H27  single  0.970  0.020  1.090
 0SG  C4   H28  single  0.930  0.020  1.080
 0SG  C3   H30  single  0.930  0.020  1.080
 0SG  C2   H32  single  0.970  0.020  1.090
 0SG  O1   H33  single  0.850  0.020  0.980
 0SG  C1   H34  single  0.970  0.020  1.090
 0SG  C    H35  single  0.970  0.020  1.090
 0SG  C    H36  single  0.970  0.020  1.090
 0SG  C43  H37  single  0.970  0.020  1.090
 0SG  C44  H38  single  0.970  0.020  1.090
 0SG  O3   H39  single  0.850  0.020  0.980
 0SG  C45  H40  single  0.970  0.020  1.090
 0SG  C46  H41  single  0.970  0.020  1.090
 0SG  O5   H42  single  0.850  0.020  0.980
 0SG  C47  H43  single  0.970  0.020  1.090
 0SG  C48  H44  single  0.970  0.020  1.090
 0SG  C48  H45  single  0.970  0.020  1.090
 0SG  N    H46  single  0.860  0.020  1.020
 0SG  C19  H47  single  0.970  0.020  1.090
 0SG  C19  H48  single  0.970  0.020  1.090
 0SG  C20  H49  single  0.970  0.020  1.090
 0SG  C20  H50  single  0.970  0.020  1.090
 0SG  C21  H51  single  0.970  0.020  1.090
 0SG  C21  H52  single  0.970  0.020  1.090
 0SG  C22  H53  single  0.970  0.020  1.090
 0SG  C22  H54  single  0.970  0.020  1.090
 0SG  C23  H55  single  0.970  0.020  1.090
 0SG  C23  H56  single  0.970  0.020  1.090
 0SG  C24  H57  single  0.970  0.020  1.090
 0SG  C24  H58  single  0.970  0.020  1.090
 0SG  C25  H59  single  0.970  0.020  1.090
 0SG  C25  H60  single  0.970  0.020  1.090
 0SG  C26  H61  single  0.970  0.020  1.090
 0SG  C26  H62  single  0.970  0.020  1.090
 0SG  C27  H63  single  0.970  0.020  1.090
 0SG  C27  H64  single  0.970  0.020  1.090
 0SG  C28  H65  single  0.970  0.020  1.090
 0SG  C28  H66  single  0.970  0.020  1.090
 0SG  C29  H67  single  0.970  0.020  1.090
 0SG  C29  H68  single  0.970  0.020  1.090
 0SG  C29  H69  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
 0SG  H3   C17  H2   107.61  3.000
 0SG  H3   C17  H1   107.57  3.000
 0SG  H2   C17  H1   107.47  3.000
 0SG  H3   C17  C16  111.71  3.000
 0SG  H2   C17  C16  111.17  3.000
 0SG  H1   C17  C16  111.12  3.000
 0SG  H5   C16  H4   106.10  3.000
 0SG  H5   C16  C15  109.25  3.000
 0SG  H4   C16  C15  109.31  3.000
 0SG  H5   C16  C17  109.61  3.000
 0SG  H4   C16  C17  109.52  3.000
 0SG  C15  C16  C17  112.83  3.000
 0SG  H7   C15  H6   106.04  3.000
 0SG  H7   C15  C14  109.36  3.000
 0SG  H6   C15  C14  109.29  3.000
 0SG  H7   C15  C16  109.26  3.000
 0SG  H6   C15  C16  109.28  3.000
 0SG  C14  C15  C16  113.35  3.000
 0SG  H9   C14  H8   106.07  3.000
 0SG  H9   C14  C13  109.29  3.000
 0SG  H8   C14  C13  109.33  3.000
 0SG  H9   C14  C15  109.31  3.000
 0SG  H8   C14  C15  109.27  3.000
 0SG  C13  C14  C15  113.31  3.000
 0SG  H11  C13  H10  106.09  3.000
 0SG  H11  C13  C12  109.40  3.000
 0SG  H10  C13  C12  109.22  3.000
 0SG  H11  C13  C14  109.34  3.000
 0SG  H10  C13  C14  109.34  3.000
 0SG  C12  C13  C14  113.21  3.000
 0SG  H13  C12  H12  106.05  3.000
 0SG  H13  C12  C11  109.21  3.000
 0SG  H12  C12  C11  109.34  3.000
 0SG  H13  C12  C13  109.25  3.000
 0SG  H12  C12  C13  109.28  3.000
 0SG  C11  C12  C13  113.45  3.000
 0SG  H15  C11  H14  106.11  3.000
 0SG  H15  C11  C10  109.56  3.000
 0SG  H14  C11  C10  109.21  3.000
 0SG  H15  C11  C12  109.39  3.000
 0SG  H14  C11  C12  109.29  3.000
 0SG  C10  C11  C12  113.04  3.000
 0SG  H17  C10  H16  106.00  3.000
 0SG  H17  C10  C9   109.02  3.000
 0SG  H16  C10  C9   109.26  3.000
 0SG  H17  C10  C11  109.42  3.000
 0SG  H16  C10  C11  109.27  3.000
 0SG  C9   C10  C11  113.58  3.000
 0SG  H19  C9   H18  106.14  3.000
 0SG  H19  C9   C8   109.77  3.000
 0SG  H18  C9   C8   109.18  3.000
 0SG  H19  C9   C10  109.53  3.000
 0SG  H18  C9   C10  109.30  3.000
 0SG  C8   C9   C10  112.71  3.000
 0SG  H21  C8   H20  105.96  3.000
 0SG  H21  C8   C7   109.48  3.000
 0SG  H20  C8   C7   109.13  3.000
 0SG  H21  C8   C9   108.93  3.000
 0SG  H20  C8   C9   109.21  3.000
 0SG  C7   C8   C9   113.83  3.000
 0SG  H23  C7   H22  106.25  3.000
 0SG  H23  C7   C6   109.76  3.000
 0SG  H22  C7   C6   109.26  3.000
 0SG  H23  C7   C8   109.63  3.000
 0SG  H22  C7   C8   109.58  3.000
 0SG  C6   C7   C8   112.18  3.000
 0SG  H25  C6   H24  106.13  3.000
 0SG  H25  C6   C5   108.65  3.000
 0SG  H24  C6   C5   109.13  3.000
 0SG  H25  C6   C7   109.30  3.000
 0SG  H24  C6   C7   109.34  3.000
 0SG  C5   C6   C7   113.99  3.000
 0SG  H27  C5   H26  107.03  3.000
 0SG  H27  C5   C4   110.22  3.000
 0SG  H26  C5   C4   110.18  3.000
 0SG  H27  C5   C6   109.11  3.000
 0SG  H26  C5   C6   109.94  3.000
 0SG  C4   C5   C6   110.30  3.000
 0SG  H28  C4   C3   119.92  3.000
 0SG  H28  C4   C5   115.37  3.000
 0SG  C3   C4   C5   124.58  3.000
 0SG  H30  C3   C2   114.93  3.000
 0SG  H30  C3   C4   119.36  3.000
 0SG  C2   C3   C4   125.67  3.000
 0SG  H32  C2   C1   106.41  3.000
 0SG  H32  C2   O1   105.42  3.000
 0SG  C1   C2   O1   111.77  3.000
 0SG  H32  C2   C3   109.16  3.000
 0SG  C1   C2   C3   109.85  3.000
 0SG  O1   C2   C3   113.85  3.000
 0SG  H33  O1   C2   109.44  3.000
 0SG  H34  C1   N    108.17  3.000
 0SG  H34  C1   C    108.35  3.000
 0SG  N    C1   C    110.73  3.000
 0SG  H34  C1   C2   107.50  3.000
 0SG  C    C1   C2   112.53  3.000
 0SG  N    C1   C2   109.42  3.000
 0SG  H36  C    H35  107.01  3.000
 0SG  H36  C    O    111.31  3.000
 0SG  H35  C    O    108.69  3.000
 0SG  H36  C    C1   109.76  3.000
 0SG  H35  C    C1   111.05  3.000
 0SG  O    C    C1   109.01  3.000
 0SG  C43  O    C    117.27  3.000
 0SG  H37  C43  C44  108.48  3.000
 0SG  H37  C43  O6   109.58  3.000
 0SG  C44  C43  O6   112.23  3.000
 0SG  H37  C43  O    111.36  3.000
 0SG  O6   C43  O    107.54  3.000
 0SG  C44  C43  O    107.65  3.000
 0SG  C47  O6   C43  113.34  3.000
 0SG  H38  C44  C45  109.06  3.000
 0SG  H38  C44  O3   112.11  3.000
 0SG  C45  C44  O3   107.89  3.000
 0SG  H38  C44  C43  107.80  3.000
 0SG  C45  C44  C43  109.16  3.000
 0SG  O3   C44  C43  110.77  3.000
 0SG  H39  O3   C44  109.81  3.000
 0SG  H40  C45  C46  107.61  3.000
 0SG  H40  C45  O4   110.84  3.000
 0SG  C46  C45  O4   111.21  3.000
 0SG  H40  C45  C44  107.69  3.000
 0SG  C46  C45  C44  111.45  3.000
 0SG  O4   C45  C44  108.00  3.000
 0SG  S    O4   C45  118.27  3.000
 0SG  O10  S    O8   113.38  3.000
 0SG  O10  S    O9   114.62  3.000
 0SG  O8   S    O9   114.68  3.000
 0SG  O10  S    O4   106.06  3.000
 0SG  O8   S    O4   105.94  3.000
 0SG  O9   S    O4   100.46  3.000
 0SG  H41  C46  C47  108.27  3.000
 0SG  H41  C46  O5   111.42  3.000
 0SG  C47  C46  O5   111.74  3.000
 0SG  H41  C46  C45  108.28  3.000
 0SG  C47  C46  C45  107.87  3.000
 0SG  O5   C46  C45  109.14  3.000
 0SG  H42  O5   C46  108.92  3.000
 0SG  H43  C47  C48  108.33  3.000
 0SG  H43  C47  C46  107.49  3.000
 0SG  C48  C47  C46  111.99  3.000
 0SG  H43  C47  O6   110.63  3.000
 0SG  C48  C47  O6   108.20  3.000
 0SG  C46  C47  O6   110.18  3.000
 0SG  H45  C48  H44  108.04  3.000
 0SG  H45  C48  O11  111.63  3.000
 0SG  H44  C48  O11  110.10  3.000
 0SG  H45  C48  C47  109.53  3.000
 0SG  H44  C48  C47  109.20  3.000
 0SG  O11  C48  C47  108.31  3.000
 0SG  S1   O11  C48  117.02  3.000
 0SG  O12  S1   O14  114.74  3.000
 0SG  O14  S1   O13  113.53  3.000
 0SG  O12  S1   O13  114.68  3.000
 0SG  O14  S1   O11  105.46  3.000
 0SG  O12  S1   O11  101.08  3.000
 0SG  O13  S1   O11  105.58  3.000
 0SG  H46  N    C18  117.72  3.000
 0SG  H46  N    C1   116.34  3.000
 0SG  C18  N    C1   125.01  3.000
 0SG  C19  C18  O2   121.90  3.000
 0SG  O2   C18  N    123.34  3.000
 0SG  C19  C18  N    114.76  3.000
 0SG  H48  C19  H47  105.62  3.000
 0SG  H48  C19  C20  109.56  3.000
 0SG  H47  C19  C20  110.58  3.000
 0SG  H48  C19  C18  106.33  3.000
 0SG  H47  C19  C18  110.04  3.000
 0SG  C20  C19  C18  114.27  3.000
 0SG  H50  C20  H49  106.48  3.000
 0SG  H50  C20  C21  109.62  3.000
 0SG  H49  C20  C21  109.27  3.000
 0SG  H50  C20  C19  109.88  3.000
 0SG  H49  C20  C19  109.57  3.000
 0SG  C21  C20  C19  111.87  3.000
 0SG  H52  C21  H51  106.05  3.000
 0SG  H52  C21  C22  109.32  3.000
 0SG  H51  C21  C22  109.34  3.000
 0SG  H52  C21  C20  109.10  3.000
 0SG  H51  C21  C20  109.66  3.000
 0SG  C22  C21  C20  113.12  3.000
 0SG  H54  C22  H53  106.07  3.000
 0SG  H54  C22  C23  109.47  3.000
 0SG  H53  C22  C23  109.24  3.000
 0SG  H54  C22  C21  109.46  3.000
 0SG  H53  C22  C21  109.31  3.000
 0SG  C23  C22  C21  113.06  3.000
 0SG  H56  C23  H55  106.00  3.000
 0SG  H56  C23  C24  109.31  3.000
 0SG  H55  C23  C24  109.32  3.000
 0SG  H56  C23  C22  109.20  3.000
 0SG  H55  C23  C22  109.31  3.000
 0SG  C24  C23  C22  113.42  3.000
 0SG  H58  C24  H57  106.02  3.000
 0SG  H58  C24  C25  109.41  3.000
 0SG  H57  C24  C25  109.26  3.000
 0SG  H58  C24  C23  109.39  3.000
 0SG  H57  C24  C23  109.32  3.000
 0SG  C25  C24  C23  113.19  3.000
 0SG  H60  C25  H59  106.00  3.000
 0SG  H60  C25  C26  109.30  3.000
 0SG  H59  C25  C26  109.31  3.000
 0SG  H60  C25  C24  109.27  3.000
 0SG  H59  C25  C24  109.27  3.000
 0SG  C26  C25  C24  113.43  3.000
 0SG  H62  C26  H61  106.01  3.000
 0SG  H62  C26  C27  109.40  3.000
 0SG  H61  C26  C27  109.25  3.000
 0SG  H62  C26  C25  109.37  3.000
 0SG  H61  C26  C25  109.32  3.000
 0SG  C27  C26  C25  113.23  3.000
 0SG  H64  C27  H63  105.97  3.000
 0SG  H64  C27  C28  109.25  3.000
 0SG  H63  C27  C28  109.26  3.000
 0SG  H64  C27  C26  109.32  3.000
 0SG  H63  C27  C26  109.32  3.000
 0SG  C28  C27  C26  113.45  3.000
 0SG  H66  C28  H65  106.00  3.000
 0SG  H66  C28  C29  109.66  3.000
 0SG  H65  C28  C29  109.42  3.000
 0SG  H66  C28  C27  109.31  3.000
 0SG  H65  C28  C27  109.31  3.000
 0SG  C29  C28  C27  112.90  3.000
 0SG  H69  C29  H68  107.54  3.000
 0SG  H69  C29  H67  107.58  3.000
 0SG  H68  C29  H67  107.47  3.000
 0SG  H69  C29  C28  111.65  3.000
 0SG  H68  C29  C28  111.09  3.000
 0SG  H67  C29  C28  111.31  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
 0SG  CONST_01  C19  C18  N    C1    180.00   0.0  0
 0SG  CONST_02  O2   C18  N    C1      0.00   0.0  0
 0SG  CONST_03  H46  N    C18  O2    180.00   0.0  0
 0SG  Var_01    O9   S    O4   C45   179.88  30.0  3
 0SG  Var_02    H35  C    O    C43   118.45  30.0  3
 0SG  Var_03    C2   C3   C4   C5   -172.85   0.0  2
 0SG  Var_04    C14  C15  C16  C17  -179.83  30.0  3
 0SG  Var_05    C13  C14  C15  C16  -179.84  30.0  1
 0SG  Var_06    C12  C13  C14  C15  -179.50  30.0  3
 0SG  Var_07    C11  C12  C13  C14   179.85  30.0  3
 0SG  Var_08    C10  C11  C12  C13  -178.98  30.0  3
 0SG  Var_09    C9   C10  C11  C12   179.40  30.0  3
 0SG  Var_10    C8   C9   C10  C11  -177.86  30.0  3
 0SG  Var_11    C7   C8   C9   C10   179.32  30.0  2
 0SG  Var_12    C6   C7   C8   C9   -176.52  30.0  3
 0SG  Var_13    C5   C6   C7   C8   -179.35  30.0  3
 0SG  Var_14    C4   C5   C6   C7   -179.14  30.0  1
 0SG  Var_15    C3   C4   C5   C6    111.37  30.0  3
 0SG  Var_16    O13  S1   O11  C48   -48.59  30.0  3
 0SG  Var_17    C20  C19  C18  N    -157.25  30.0  2
 0SG  Var_18    C21  C20  C19  C18  -173.76  30.0  3
 0SG  Var_19    C22  C21  C20  C19   179.44  30.0  2
 0SG  Var_20    C23  C22  C21  C20  -177.99  30.0  3
 0SG  Var_21    C24  C23  C22  C21   179.83  30.0  1
 0SG  Var_22    C25  C24  C23  C22  -179.25  30.0  3
 0SG  Var_23    C26  C25  C24  C23   179.90  30.0  1
 0SG  Var_24    C27  C26  C25  C24  -179.65  30.0  3
 0SG  Var_25    C28  C27  C26  C25   179.70  30.0  3
 0SG  Var_26    C29  C28  C27  C26  -179.83  30.0  3
 0SG  Var_27    H1   C17  C16  C15   -58.86  30.0  3
 0SG  Var_28    H44  C48  O11  S1     82.73  30.0  1
 0SG  Var_29    H67  C29  C28  C27   -61.08  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
 0SG  chir_01  C2   O1  C3   C1   positiv
 0SG  chir_02  C1   N   C2   C    positiv
 0SG  chir_03  C43  O   O6   C44  positiv
 0SG  chir_04  C44  O3  C43  C45  negativ
 0SG  chir_05  C45  O4  C46  C44  negativ
 0SG  chir_06  C46  O5  C47  C45  negativ
 0SG  chir_07  C47  O6  C46  C48  negativ

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
 0SG  plan-1  C1   0.020
 0SG  plan-1  N    0.020
 0SG  plan-1  C18  0.020
 0SG  plan-1  O2   0.020
 0SG  plan-1  C19  0.020
 0SG  plan-1  H46  0.020
 0SG  plan-2  C5   0.020
 0SG  plan-2  C4   0.020
 0SG  plan-2  C3   0.020
 0SG  plan-2  C2   0.020
 0SG  plan-2  H28  0.020
 0SG  plan-2  H30  0.020

