# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 23 19:14:13 2020
#   Inital geometry file: a 195 line input string
#   Ligand name: 3-deoxy-3-[(3-methoxybenzoyl)amino]-beta-D-galactopyranosyl 3-deoxy-3-[(3-methoxybenzoyl)amino]-2-O-sulfo-1-thio-beta-D-galactopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(c1)C(=O)N[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](NC(=O)c4cccc(OC)c4)[C@H]3O[S](O)(=O)=O)[C@@H]2O
#
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
 GMK  GMK  '3-deoxy-3-[(3-methoxybenzoyl)amino]-beta-D-galactopyranosyl 3-deoxy-3-[(3-methoxybenzoyl)amino]-2-O-sulfo-1-thio-beta-D-galactopyranoside'  ligand  82  47  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GMK
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
 GMK  O1   O  O      0  -0.485    6.0425  -1.1477  -1.5823
 GMK  C1   C  C      0   0.539    6.3042  -0.5351  -0.5572
 GMK  C2   C  CR6    0  -0.024    7.6527   0.0853  -0.3502
 GMK  C3   C  CR16   0  -0.319    8.2001   0.2780   0.9194
 GMK  C4   C  CR16   0  -0.228    9.4625   0.8322   1.0365
 GMK  C5   C  CH3    0  -0.438   11.5594   1.8987  -2.4386
 GMK  C6   C  CR16   0  -0.380   10.1914   1.2066  -0.0854
 GMK  C7   C  CR6    0   0.408    9.6475   1.0081  -1.3528
 GMK  C8   C  CR16   0  -0.373    8.3813   0.4367  -1.4765
 GMK  N1   N  NH1    0  -0.652    5.4367  -0.3683   0.4552
 GMK  C9   C  CH1    0  -0.128    4.1213  -0.9506   0.5116
 GMK  C10  C  CH1    0   0.014    3.9641  -1.7761   1.7889
 GMK  O3   O  OH1    0  -0.675    4.2633  -0.9458   2.8899
 GMK  C11  C  CH1    0   0.002    2.5414  -2.3256   1.8574
 GMK  C12  C  CH2    0  -0.167    2.2888  -3.1152   3.1221
 GMK  O4   O  OH1    0  -0.668    1.0286  -3.7343   3.0280
 GMK  O5   O  O2     0  -0.470    1.6040  -1.2671   1.7966
 GMK  C13  C  CH1    0   0.056    3.0311   0.1182   0.4052
 GMK  O6   O  OH1    0  -0.650    3.1460   0.7108  -0.8572
 GMK  C14  C  CH1    0  -0.138    1.6690  -0.5640   0.5879
 GMK  S1   S  S2     0   0.043    0.3768   0.7020   0.6001
 GMK  C15  C  CH1    0  -0.132   -0.9838  -0.3046  -0.0403
 GMK  C16  C  CH1    0   0.029   -2.3247   0.4196   0.0877
 GMK  O7   O  OC2    0  -0.615   -2.5910   0.7015   1.4464
 GMK  S2   S  S      0   1.579   -2.8455   2.2799   1.8663
 GMK  O8   O  OS    -1  -0.727   -3.9781   2.7231   1.0401
 GMK  O9   O  OS     0  -0.718   -3.1404   2.1316   3.2854
 GMK  O10  O  OS     0  -0.716   -1.6022   2.9803   1.5519
 GMK  O11  O  O2     0  -0.466   -0.7316  -0.5930  -1.3832
 GMK  C17  C  CH1    0  -0.001   -1.6588  -1.5214  -1.9193
 GMK  C18  C  CH2    0  -0.166   -1.2024  -1.8896  -3.3127
 GMK  O12  O  OH1    0  -0.664    0.0270  -2.5666  -3.2211
 GMK  C19  C  CH1    0   0.005   -3.0678  -0.9299  -1.8958
 GMK  O13  O  OH1    0  -0.672   -3.1835   0.2134  -2.7079
 GMK  C20  C  CH1    0  -0.101   -3.4033  -0.5236  -0.4555
 GMK  N2   N  NH1    0  -0.663   -4.7066   0.0822  -0.3424
 GMK  C21  C  C      0   0.530   -5.8330  -0.6467  -0.3282
 GMK  O14  O  O      0  -0.493   -5.8383  -1.8631  -0.4721
 GMK  C22  C  CR6    0  -0.021   -7.1075   0.1149  -0.1381
 GMK  C23  C  CR16   0  -0.327   -7.1691   1.2978   0.5996
 GMK  C24  C  CR16   0  -0.233   -8.3887   1.9344   0.7533
 GMK  C25  C  CR16   0  -0.379   -9.5472   1.4225   0.1819
 GMK  C26  C  CR6    0   0.406   -9.4842   0.2384  -0.5499
 GMK  C27  C  CR16   0  -0.373   -8.2614  -0.4158  -0.6952
 GMK  O15  O  O2     0  -0.471  -10.5412  -0.3451  -1.1437
 GMK  C28  C  CH3    0  -0.437  -11.8097   0.2679  -1.0225
 GMK  H1   H  HCR6   0   0.251    7.6723  -0.0238   1.8147
 GMK  H2   H  HCR6   0   0.267    9.8968   0.9753   2.0170
 GMK  H3   H  HCH3   0   0.230   12.2777   1.2268  -1.9617
 GMK  H4   H  HCH3   0   0.261   11.8715   2.0727  -3.4652
 GMK  H5   H  HCH3   0   0.230   11.5582   2.8520  -1.9039
 GMK  H6   H  HCR6   0   0.286   11.1723   1.6421   0.0480
 GMK  H7   H  HCR6   0   0.265    7.9691   0.2749  -2.4645
 GMK  H8   H  HNH1   0   0.402    5.7047   0.2040   1.2403
 GMK  H9   H  HCH1   0   0.277    4.0134  -1.6249  -0.3410
 GMK  H10  H  HCH1   0   0.255    4.6590  -2.6224   1.7318
 GMK  H11  H  HOH1   0   0.465    4.7255  -1.4600   3.5570
 GMK  H12  H  HCH1   0   0.224    2.4078  -2.9998   0.9950
 GMK  H13  H  HCH2   0   0.206    3.0968  -3.8520   3.2234
 GMK  H14  H  HCH2   0   0.204    2.3480  -2.4482   3.9905
 GMK  H15  H  HOH1   0   0.457    0.8821  -4.2306   3.8381
 GMK  H16  H  HCH1   0   0.226    3.1649   0.8529   1.2134
 GMK  H17  H  HOH1   0   0.449    2.4681   1.3912  -0.9408
 GMK  H18  H  HCH1   0   0.259    1.4976  -1.2320  -0.2698
 GMK  H19  H  HCH1   0   0.263   -1.0176  -1.2269   0.5594
 GMK  H20  H  HCH1   0   0.265   -2.2894   1.3315  -0.5204
 GMK  H21  H  HCH1   0   0.228   -1.6715  -2.4355  -1.3037
 GMK  H22  H  HCH2   0   0.204   -1.9813  -2.5184  -3.7650
 GMK  H23  H  HCH2   0   0.204   -1.1231  -0.9828  -3.9241
 GMK  H24  H  HOH1   0   0.456    0.3428  -2.7322  -4.1137
 GMK  H25  H  HCH1   0   0.253   -3.7707  -1.7127  -2.2029
 GMK  H26  H  HOH1   0   0.462   -3.4580  -0.0520  -3.5895
 GMK  H27  H  HCH1   0   0.273   -3.3896  -1.4323   0.1554
 GMK  H28  H  HNH1   0   0.412   -4.7597   1.0882  -0.2740
 GMK  H29  H  HCR6   0   0.263   -6.2893   1.7125   1.0735
 GMK  H30  H  HCR6   0   0.265   -8.4479   2.8461   1.3331
 GMK  H31  H  HCR6   0   0.284  -10.4800   1.9517   0.3204
 GMK  H32  H  HCR6   0   0.264   -8.2207  -1.3400  -1.2583
 GMK  H33  H  HCH3   0   0.229  -12.1344   0.3328   0.0193
 GMK  H34  H  HCH3   0   0.230  -11.8240   1.2695  -1.4604
 GMK  H35  H  HCH3   0   0.260  -12.5092  -0.3610  -1.5674
 GMK  O2   O  O2     0  -0.471   10.2666   1.3285  -2.5029

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
 GMK  O4   C12  single    1.407  0.020  1.407
 GMK  C12  C11  single    1.512  0.020  1.512
 GMK  O14  C21  double    1.225  0.020  1.225
 GMK  O9   S2   deloc     1.457  0.020  1.457
 GMK  C23  C24  aromatic  1.384  0.020  1.384
 GMK  C23  C22  aromatic  1.395  0.020  1.395
 GMK  C24  C25  aromatic  1.389  0.020  1.389
 GMK  C21  C22  single    1.497  0.020  1.497
 GMK  C21  N2   single    1.342  0.020  1.342
 GMK  C22  C27  aromatic  1.387  0.020  1.387
 GMK  O7   S2   single    1.653  0.020  1.653
 GMK  O7   C16  single    1.413  0.020  1.413
 GMK  C11  O5   single    1.415  0.020  1.415
 GMK  C11  C10  single    1.527  0.020  1.527
 GMK  C25  C26  aromatic  1.393  0.020  1.393
 GMK  O5   C14  single    1.400  0.020  1.400
 GMK  S2   O10  deloc     1.461  0.020  1.461
 GMK  S2   O8   deloc     1.470  0.020  1.470
 GMK  C27  C26  aromatic  1.394  0.020  1.394
 GMK  C20  N2   single    1.442  0.020  1.442
 GMK  C20  C16  single    1.532  0.020  1.532
 GMK  C20  C19  single    1.534  0.020  1.534
 GMK  C26  O15  single    1.346  0.020  1.346
 GMK  C15  C16  single    1.529  0.020  1.529
 GMK  C15  S1   single    1.810  0.020  1.810
 GMK  C15  O11  single    1.397  0.020  1.397
 GMK  C10  O3   single    1.411  0.020  1.411
 GMK  C10  C9   single    1.529  0.020  1.529
 GMK  C17  C19  single    1.528  0.020  1.528
 GMK  C17  O11  single    1.417  0.020  1.417
 GMK  C17  C18  single    1.512  0.020  1.512
 GMK  C14  S1   single    1.809  0.020  1.809
 GMK  C14  C13  single    1.534  0.020  1.534
 GMK  O15  C28  single    1.414  0.020  1.414
 GMK  C19  O13  single    1.407  0.020  1.407
 GMK  O12  C18  single    1.407  0.020  1.407
 GMK  C9   C13  single    1.530  0.020  1.530
 GMK  C9   N1   single    1.440  0.020  1.440
 GMK  C13  O6   single    1.399  0.020  1.399
 GMK  O1   C1   double    1.223  0.020  1.223
 GMK  N1   C1   single    1.344  0.020  1.344
 GMK  C1   C2   single    1.499  0.020  1.499
 GMK  C2   C3   aromatic  1.396  0.020  1.396
 GMK  C2   C8   aromatic  1.387  0.020  1.387
 GMK  C3   C4   aromatic  1.384  0.020  1.384
 GMK  C8   C7   aromatic  1.395  0.020  1.395
 GMK  C4   C6   aromatic  1.389  0.020  1.389
 GMK  C7   C6   aromatic  1.393  0.020  1.393
 GMK  C7   O2   single    1.345  0.020  1.345
 GMK  C5   O2   single    1.414  0.020  1.414
 GMK  C3   H1   single    0.930  0.020  1.080
 GMK  C4   H2   single    0.930  0.020  1.080
 GMK  C5   H3   single    0.970  0.020  1.090
 GMK  C5   H4   single    0.970  0.020  1.090
 GMK  C5   H5   single    0.970  0.020  1.090
 GMK  C6   H6   single    0.930  0.020  1.080
 GMK  C8   H7   single    0.930  0.020  1.080
 GMK  N1   H8   single    0.860  0.020  1.020
 GMK  C9   H9   single    0.970  0.020  1.090
 GMK  C10  H10  single    0.970  0.020  1.090
 GMK  O3   H11  single    0.850  0.020  0.980
 GMK  C11  H12  single    0.970  0.020  1.090
 GMK  C12  H13  single    0.970  0.020  1.090
 GMK  C12  H14  single    0.970  0.020  1.090
 GMK  O4   H15  single    0.850  0.020  0.980
 GMK  C13  H16  single    0.970  0.020  1.090
 GMK  O6   H17  single    0.850  0.020  0.980
 GMK  C14  H18  single    0.970  0.020  1.090
 GMK  C15  H19  single    0.970  0.020  1.090
 GMK  C16  H20  single    0.970  0.020  1.090
 GMK  C17  H21  single    0.970  0.020  1.090
 GMK  C18  H22  single    0.970  0.020  1.090
 GMK  C18  H23  single    0.970  0.020  1.090
 GMK  O12  H24  single    0.850  0.020  0.980
 GMK  C19  H25  single    0.970  0.020  1.090
 GMK  O13  H26  single    0.850  0.020  0.980
 GMK  C20  H27  single    0.970  0.020  1.090
 GMK  N2   H28  single    0.860  0.020  1.020
 GMK  C23  H29  single    0.930  0.020  1.080
 GMK  C24  H30  single    0.930  0.020  1.080
 GMK  C25  H31  single    0.930  0.020  1.080
 GMK  C27  H32  single    0.930  0.020  1.080
 GMK  C28  H33  single    0.970  0.020  1.090
 GMK  C28  H34  single    0.970  0.020  1.090
 GMK  C28  H35  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
 GMK  N1   C1   C2   115.18  3.000
 GMK  C2   C1   O1   121.06  3.000
 GMK  N1   C1   O1   123.76  3.000
 GMK  C8   C2   C3   119.85  3.000
 GMK  C8   C2   C1   117.74  3.000
 GMK  C3   C2   C1   122.38  3.000
 GMK  H1   C3   C4   119.11  3.000
 GMK  H1   C3   C2   121.52  3.000
 GMK  C4   C3   C2   119.34  3.000
 GMK  H2   C4   C6   119.05  3.000
 GMK  H2   C4   C3   119.73  3.000
 GMK  C6   C4   C3   121.22  3.000
 GMK  H5   C5   H4   108.82  3.000
 GMK  H5   C5   H3   108.86  3.000
 GMK  H4   C5   H3   108.77  3.000
 GMK  H5   C5   O2   111.89  3.000
 GMK  H4   C5   O2   106.50  3.000
 GMK  H3   C5   O2   111.89  3.000
 GMK  H6   C6   C7   121.58  3.000
 GMK  H6   C6   C4   118.99  3.000
 GMK  C7   C6   C4   119.43  3.000
 GMK  C8   C7   C6   119.57  3.000
 GMK  C6   C7   O2   124.35  3.000
 GMK  C8   C7   O2   116.08  3.000
 GMK  H7   C8   C7   119.20  3.000
 GMK  H7   C8   C2   120.22  3.000
 GMK  C7   C8   C2   120.58  3.000
 GMK  H8   N1   C9   116.24  3.000
 GMK  H8   N1   C1   119.06  3.000
 GMK  C9   N1   C1   124.69  3.000
 GMK  H9   C9   C13  107.84  3.000
 GMK  H9   C9   C10  107.98  3.000
 GMK  C13  C9   C10  111.22  3.000
 GMK  H9   C9   N1   108.02  3.000
 GMK  C13  C9   N1   111.45  3.000
 GMK  C10  C9   N1   110.19  3.000
 GMK  H10  C10  C11  108.37  3.000
 GMK  H10  C10  O3   111.12  3.000
 GMK  C11  C10  O3   111.98  3.000
 GMK  H10  C10  C9   107.94  3.000
 GMK  O3   C10  C9   108.20  3.000
 GMK  C11  C10  C9   109.13  3.000
 GMK  H11  O3   C10  109.20  3.000
 GMK  H12  C11  O5   110.09  3.000
 GMK  H12  C11  C12  108.34  3.000
 GMK  O5   C11  C12  108.41  3.000
 GMK  H12  C11  C10  107.32  3.000
 GMK  O5   C11  C10  110.25  3.000
 GMK  C12  C11  C10  112.41  3.000
 GMK  H14  C12  H13  107.18  3.000
 GMK  H14  C12  O4   111.65  3.000
 GMK  H13  C12  O4   111.71  3.000
 GMK  H14  C12  C11  109.62  3.000
 GMK  H13  C12  C11  107.73  3.000
 GMK  O4   C12  C11  108.87  3.000
 GMK  H15  O4   C12  107.90  3.000
 GMK  C14  O5   C11  112.46  3.000
 GMK  H16  C13  C14  108.50  3.000
 GMK  H16  C13  O6   111.71  3.000
 GMK  C14  C13  O6   111.63  3.000
 GMK  H16  C13  C9   109.18  3.000
 GMK  O6   C13  C9   107.46  3.000
 GMK  C14  C13  C9   108.28  3.000
 GMK  H17  O6   C13  108.63  3.000
 GMK  H18  C14  S1   108.59  3.000
 GMK  H18  C14  C13  108.38  3.000
 GMK  S1   C14  C13  108.89  3.000
 GMK  H18  C14  O5   111.15  3.000
 GMK  C13  C14  O5   111.55  3.000
 GMK  S1   C14  O5   108.21  3.000
 GMK  C15  S1   C14   98.36  3.000
 GMK  H19  C15  O11  110.88  3.000
 GMK  H19  C15  C16  108.93  3.000
 GMK  O11  C15  C16  109.67  3.000
 GMK  H19  C15  S1   107.24  3.000
 GMK  O11  C15  S1   108.62  3.000
 GMK  C16  C15  S1   111.48  3.000
 GMK  H20  C16  C20  109.75  3.000
 GMK  H20  C16  O7   111.92  3.000
 GMK  C20  C16  O7   109.33  3.000
 GMK  H20  C16  C15  108.61  3.000
 GMK  C20  C16  C15  107.22  3.000
 GMK  O7   C16  C15  109.89  3.000
 GMK  S2   O7   C16  117.63  3.000
 GMK  O10  S2   O9   115.50  3.000
 GMK  O10  S2   O8   112.95  3.000
 GMK  O9   S2   O8   114.97  3.000
 GMK  O8   S2   O7   105.29  3.000
 GMK  O10  S2   O7   105.78  3.000
 GMK  O9   S2   O7   100.45  3.000
 GMK  C17  O11  C15  112.38  3.000
 GMK  H21  C17  C19  107.57  3.000
 GMK  H21  C17  C18  108.44  3.000
 GMK  C19  C17  C18  112.75  3.000
 GMK  H21  C17  O11  109.85  3.000
 GMK  C18  C17  O11  108.10  3.000
 GMK  C19  C17  O11  110.11  3.000
 GMK  H23  C18  H22  107.16  3.000
 GMK  H23  C18  O12  111.79  3.000
 GMK  H22  C18  O12  111.79  3.000
 GMK  H23  C18  C17  109.53  3.000
 GMK  H22  C18  C17  107.75  3.000
 GMK  O12  C18  C17  108.73  3.000
 GMK  H24  O12  C18  108.04  3.000
 GMK  H25  C19  C20  108.19  3.000
 GMK  H25  C19  O13  111.46  3.000
 GMK  C20  C19  O13  107.98  3.000
 GMK  H25  C19  C17  108.09  3.000
 GMK  O13  C19  C17  112.42  3.000
 GMK  C20  C19  C17  108.58  3.000
 GMK  H26  O13  C19  109.19  3.000
 GMK  H27  C20  N2   108.44  3.000
 GMK  H27  C20  C19  107.54  3.000
 GMK  N2   C20  C19  112.51  3.000
 GMK  H27  C20  C16  107.71  3.000
 GMK  C19  C20  C16  110.00  3.000
 GMK  N2   C20  C16  110.48  3.000
 GMK  H28  N2   C21  119.76  3.000
 GMK  H28  N2   C20  118.13  3.000
 GMK  C21  N2   C20  122.11  3.000
 GMK  C22  C21  O14  121.09  3.000
 GMK  C22  C21  N2   116.09  3.000
 GMK  O14  C21  N2   122.82  3.000
 GMK  C27  C22  C23  120.00  3.000
 GMK  C27  C22  C21  117.56  3.000
 GMK  C23  C22  C21  122.42  3.000
 GMK  H29  C23  C24  119.44  3.000
 GMK  H29  C23  C22  121.37  3.000
 GMK  C24  C23  C22  119.17  3.000
 GMK  H30  C24  C25  119.02  3.000
 GMK  H30  C24  C23  119.68  3.000
 GMK  C25  C24  C23  121.30  3.000
 GMK  H31  C25  C26  121.47  3.000
 GMK  H31  C25  C24  119.10  3.000
 GMK  C26  C25  C24  119.43  3.000
 GMK  O15  C26  C27  116.06  3.000
 GMK  O15  C26  C25  124.39  3.000
 GMK  C27  C26  C25  119.54  3.000
 GMK  H32  C27  C26  119.18  3.000
 GMK  H32  C27  C22  120.27  3.000
 GMK  C26  C27  C22  120.54  3.000
 GMK  C28  O15  C26  118.61  3.000
 GMK  H35  C28  H34  108.71  3.000
 GMK  H35  C28  H33  108.71  3.000
 GMK  H34  C28  H33  108.87  3.000
 GMK  H35  C28  O15  106.47  3.000
 GMK  H34  C28  O15  112.00  3.000
 GMK  H33  C28  O15  111.96  3.000
 GMK  C7   O2   C5   118.54  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
 GMK  CONST_01  C6   C4   C3   C2      0.00   0.0  0
 GMK  CONST_02  C6   C7   C8   C2      0.00   0.0  0
 GMK  CONST_03  C7   C8   C2   C3      0.00   0.0  0
 GMK  CONST_04  C7   C6   C4   C3      0.00   0.0  0
 GMK  CONST_05  C8   C2   C3   C4      0.00   0.0  0
 GMK  CONST_06  C8   C7   C6   C4      0.00   0.0  0
 GMK  CONST_07  C25  C24  C23  C22     0.00   0.0  0
 GMK  CONST_08  C25  C26  C27  C22     0.00   0.0  0
 GMK  CONST_09  C26  C25  C24  C23     0.00   0.0  0
 GMK  CONST_10  C26  C27  C22  C23     0.00   0.0  0
 GMK  CONST_11  C27  C22  C23  C24     0.00   0.0  0
 GMK  CONST_12  C27  C26  C25  C24     0.00   0.0  0
 GMK  CONST_13  C4   C3   C2   C1    180.00   0.0  0
 GMK  CONST_14  C7   C8   C2   C1    180.00   0.0  0
 GMK  CONST_15  O2   C7   C8   C2    180.00   0.0  0
 GMK  CONST_16  O2   C7   C6   C4    180.00   0.0  0
 GMK  CONST_17  C24  C23  C22  C21   180.00   0.0  0
 GMK  CONST_18  C26  C27  C22  C21   180.00   0.0  0
 GMK  CONST_19  O15  C26  C27  C22   180.00   0.0  0
 GMK  CONST_20  O15  C26  C25  C24   180.00   0.0  0
 GMK  CONST_21  H2   C4   C3   C2    180.00   0.0  0
 GMK  CONST_22  H7   C8   C2   C3    180.00   0.0  0
 GMK  CONST_23  H6   C6   C4   C3    180.00   0.0  0
 GMK  CONST_24  H1   C3   C4   C6    180.00   0.0  0
 GMK  CONST_25  H30  C24  C23  C22   180.00   0.0  0
 GMK  CONST_26  H31  C25  C24  C23   180.00   0.0  0
 GMK  CONST_27  H32  C27  C22  C23   180.00   0.0  0
 GMK  CONST_28  H29  C23  C24  C25   180.00   0.0  0
 GMK  CONST_29  C9   N1   C1   C2    180.00   0.0  0
 GMK  CONST_30  C22  C21  N2   C20   180.00   0.0  0
 GMK  CONST_31  C9   N1   C1   O1      0.00   0.0  0
 GMK  CONST_32  O14  C21  N2   C20     0.00   0.0  0
 GMK  CONST_33  H8   N1   C1   C2      0.00   0.0  0
 GMK  CONST_34  H28  N2   C21  C22     0.00   0.0  0
 GMK  Var_01    C3   C2   C1   O1   -152.11  30.0  2
 GMK  Var_02    C8   C7   O2   C5   -179.36  30.0  1
 GMK  Var_03    C23  C22  C21  N2    -30.45  30.0  2
 GMK  Var_04    O9   S2   O7   C16   177.34  30.0  3
 GMK  Var_05    H3   C5   O2   C7     61.00  30.0  3
 GMK  Var_06    H33  C28  O15  C26   -61.22  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
 GMK  chir_01  C9   C10  C13  N1   negativ
 GMK  chir_02  C10  O3   C11  C9   negativ
 GMK  chir_03  C11  O5   C10  C12  negativ
 GMK  chir_04  C13  O6   C14  C9   negativ
 GMK  chir_05  C14  S1   O5   C13  positiv
 GMK  chir_06  C15  S1   O11  C16  positiv
 GMK  chir_07  C16  O7   C20  C15  positiv
 GMK  chir_08  C17  O11  C19  C18  negativ
 GMK  chir_09  C19  O13  C17  C20  negativ
 GMK  chir_10  C20  N2   C16  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
 GMK  plan-1  C1   0.020
 GMK  plan-1  C2   0.020
 GMK  plan-1  C3   0.020
 GMK  plan-1  C4   0.020
 GMK  plan-1  C6   0.020
 GMK  plan-1  C7   0.020
 GMK  plan-1  C8   0.020
 GMK  plan-1  H1   0.020
 GMK  plan-1  H2   0.020
 GMK  plan-1  H6   0.020
 GMK  plan-1  H7   0.020
 GMK  plan-1  O2   0.020
 GMK  plan-2  O1   0.020
 GMK  plan-2  C1   0.020
 GMK  plan-2  C2   0.020
 GMK  plan-2  N1   0.020
 GMK  plan-2  C9   0.020
 GMK  plan-2  H8   0.020
 GMK  plan-3  C21  0.020
 GMK  plan-3  C22  0.020
 GMK  plan-3  C23  0.020
 GMK  plan-3  C24  0.020
 GMK  plan-3  C25  0.020
 GMK  plan-3  C26  0.020
 GMK  plan-3  C27  0.020
 GMK  plan-3  O15  0.020
 GMK  plan-3  H29  0.020
 GMK  plan-3  H30  0.020
 GMK  plan-3  H31  0.020
 GMK  plan-3  H32  0.020
 GMK  plan-4  C20  0.020
 GMK  plan-4  N2   0.020
 GMK  plan-4  C21  0.020
 GMK  plan-4  O14  0.020
 GMK  plan-4  C22  0.020
 GMK  plan-4  H28  0.020

