# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 09:06:11 2020
#   Inital geometry file: a 188 line input string
#   Ligand name: (3R,3aS,4R,6aR)-4-methoxyhexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)[C@H]12
#
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
 G04  G04  '(3R,3aS,4R,6aR)-4-methoxyhexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate'  ligand  81  41  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_G04
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
 G04  C2    C  CR6   0   0.402   6.7799   0.7200  -1.7852
 G04  C3    C  CR16  0  -0.372   7.1363  -0.2639  -0.8628
 G04  C4    C  CR16  0  -0.220   6.1606  -1.0788  -0.3117
 G04  C5    C  CR6   0  -0.205   4.8311  -0.9195  -0.6692
 G04  C6    C  CR16  0  -0.234   4.4729   0.0451  -1.6101
 G04  C7    C  CR16  0  -0.328   5.4385   0.8622  -2.1575
 G04  S8    S  S     0   1.378   3.5829  -1.9190   0.0815
 G04  O9    O  OS    0  -0.653   2.5514  -2.1161  -0.9284
 G04  O10   O  OS    0  -0.653   4.2350  -3.0701   0.6869
 G04  N11   N  N     0  -0.585   2.9107  -1.0517   1.2987
 G04  C12   C  CH2   0  -0.268   3.4288  -1.1511   2.6628
 G04  C13   C  CH1   0  -0.258   4.7837  -0.4959   2.9278
 G04  C14   C  CH3   0  -0.660   4.8418   0.9637   2.4949
 G04  C15   C  CH3   0  -0.653   5.1075  -0.6385   4.4121
 G04  C16   C  CH2   0  -0.353   1.9473  -0.0105   0.9659
 G04  C17   C  CH1   0   0.042   0.5055  -0.5126   0.9975
 G04  O18   O  OH1   0  -0.657   0.1221  -0.9524   2.2804
 G04  C19   C  CH1   0  -0.104  -0.4674   0.5220   0.4180
 G04  N20   N  NH1   0  -0.661  -1.7940  -0.0486   0.3830
 G04  C21   C  C     0   0.773  -2.6437   0.1540  -0.6422
 G04  O22   O  O     0  -0.502  -2.3505   0.5925  -1.7328
 G04  O23   O  O2    0  -0.487  -3.8822  -0.2345  -0.3027
 G04  C24   C  CH1   0   0.043  -4.9171  -0.0022  -1.2364
 G04  C25   C  CH2   0  -0.215  -4.9552  -0.9843  -2.4062
 G04  O26   O  O2    0  -0.492  -6.2943  -0.8934  -2.8592
 G04  C27   C  CH1   0   0.337  -7.1380  -0.7152  -1.7626
 G04  O28   O  O2    0  -0.499  -7.7061  -1.9448  -1.3799
 G04  C29   C  CH2   0  -0.199  -7.6650  -2.0588   0.0267
 G04  C30   C  CH1   0   0.062  -6.3524  -1.3785   0.4279
 G04  C31   C  CH1   0  -0.480  -6.2770  -0.2334  -0.5827
 G04  C32   C  CH2   0  -0.556  -0.4722   1.8638   1.1753
 G04  C33   C  CR16  0  -0.309  -2.7721   2.8778   1.0448
 G04  C34   C  CR16  0  -0.235  -3.7098   3.7024   0.4373
 G04  C35   C  CR16  0  -0.270  -3.3442   4.4956  -0.6415
 G04  C36   C  CR16  0  -0.241  -2.0345   4.4624  -1.1038
 G04  C37   C  CR16  0  -0.293  -1.1037   3.6312  -0.4980
 G04  C38   C  CR6   0   0.144  -1.4607   2.8246   0.5796
 G04  O39   O  O2    0  -0.460   7.6458   1.5565  -2.3666
 G04  C40   C  CH3   0  -0.442   9.0187   1.4662  -2.0273
 G04  O41   O  O2    0  -0.481  -6.3302  -0.8788   1.7326
 G04  C42   C  CH3   0  -0.410  -6.2701  -1.8868   2.7134
 G04  H3    H  HCR6  0   0.293   8.1640  -0.4155  -0.5650
 G04  H4    H  HCR6  0   0.284   6.4578  -1.8453   0.3908
 G04  H6    H  HCR6  0   0.281   3.4466   0.1593  -1.9319
 G04  H7    H  HCR6  0   0.278   5.1640   1.6130  -2.8871
 G04  H12   H  HCH2  0   0.247   2.6736  -0.6880   3.2997
 G04  H12A  H  HCH2  0   0.262   3.4647  -2.1996   2.9593
 G04  H13   H  HCH1  0   0.227   5.5495  -1.0471   2.3741
 G04  H14   H  HCH3  0   0.236   5.8266   1.3823   2.7089
 G04  H14A  H  HCH3  0   0.232   4.6679   1.0869   1.4249
 G04  H14B  H  HCH3  0   0.218   4.1053   1.5688   3.0299
 G04  H15   H  HCH3  0   0.229   5.0944  -1.6828   4.7293
 G04  H15A  H  HCH3  0   0.234   6.0973  -0.2385   4.6331
 G04  H15B  H  HCH3  0   0.219   4.3859  -0.0949   5.0266
 G04  H16   H  HCH2  0   0.274   2.0924   0.8032   1.6787
 G04  H16A  H  HCH2  0   0.265   2.1603   0.4221  -0.0144
 G04  H17   H  HCH1  0   0.260   0.4447  -1.3942   0.3563
 G04  HO18  H  HOH1  0   0.448   0.2082  -0.2278   2.9094
 G04  H19   H  HCH1  0   0.272  -0.1625   0.7086  -0.6137
 G04  HN20  H  HNH1  0   0.392  -2.1806  -0.3608   1.2614
 G04  H24   H  HCH1  0   0.268  -4.8597   1.0217  -1.6157
 G04  H25   H  HCH2  0   0.254  -4.2932  -0.7146  -3.2270
 G04  H25A  H  HCH2  0   0.222  -4.7001  -1.9986  -2.0720
 G04  H27   H  HCH1  0   0.232  -7.9262  -0.0169  -2.0608
 G04  H29   H  HCH2  0   0.214  -8.5120  -1.5445   0.5006
 G04  H29A  H  HCH2  0   0.246  -7.7146  -3.1164   0.2869
 G04  H30   H  HCH1  0   0.223  -5.5284  -2.0925   0.2809
 G04  H31   H  HCH1  0   0.291  -6.6780   0.6761  -0.1316
 G04  H32   H  HCH2  0   0.248  -0.7188   1.6967   2.2281
 G04  H32A  H  HCH2  0   0.268   0.5297   2.2975   1.1486
 G04  H34   H  HCR6  0   0.250  -4.7261   3.7262   0.8093
 G04  H35   H  HCR6  0   0.251  -4.0720   5.1419  -1.1149
 G04  H36   H  HCR6  0   0.251  -1.7386   5.0834  -1.9399
 G04  H37   H  HCR6  0   0.243  -0.0854   3.6054  -0.8694
 G04  H40   H  HCH3  0   0.236   9.1861   1.6514  -0.9639
 G04  H40A  H  HCH3  0   0.235   9.4381   0.4921  -2.2894
 G04  H40B  H  HCH3  0   0.266   9.5272   2.2347  -2.6029
 G04  H42   H  HCH3  0   0.212  -7.1676  -2.5150   2.7280
 G04  H42A  H  HCH3  0   0.209  -5.4017  -2.5408   2.5720
 G04  H42B  H  HCH3  0   0.238  -6.1809  -1.4011   3.6841
 G04  H33   H  HCR6  0   0.247  -3.0660   2.2711   1.8934

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
 G04  C3   C2    aromatic  1.395  0.020  1.395
 G04  O39  C2    single    1.337  0.020  1.337
 G04  C2   C7    aromatic  1.399  0.020  1.399
 G04  C3   C4    aromatic  1.386  0.020  1.386
 G04  C3   H3    single    0.930  0.020  1.080
 G04  C4   C5    aromatic  1.386  0.020  1.386
 G04  C4   H4    single    0.930  0.020  1.080
 G04  C5   C6    aromatic  1.394  0.020  1.394
 G04  C5   S8    single    1.767  0.020  1.767
 G04  C7   C6    aromatic  1.378  0.020  1.378
 G04  C6   H6    single    0.930  0.020  1.080
 G04  C7   H7    single    0.930  0.020  1.080
 G04  O9   S8    double    1.457  0.020  1.457
 G04  S8   O10   double    1.455  0.020  1.455
 G04  S8   N11   single    1.639  0.020  1.639
 G04  N11  C16   single    1.457  0.020  1.457
 G04  N11  C12   single    1.463  0.020  1.463
 G04  C12  C13   single    1.528  0.020  1.528
 G04  C12  H12   single    0.970  0.020  1.090
 G04  C12  H12A  single    0.970  0.020  1.090
 G04  C14  C13   single    1.524  0.020  1.524
 G04  C13  C15   single    1.526  0.020  1.526
 G04  C13  H13   single    0.970  0.020  1.090
 G04  C14  H14   single    0.970  0.020  1.090
 G04  C14  H14A  single    0.970  0.020  1.090
 G04  C14  H14B  single    0.970  0.020  1.090
 G04  C15  H15   single    0.970  0.020  1.090
 G04  C15  H15A  single    0.970  0.020  1.090
 G04  C15  H15B  single    0.970  0.020  1.090
 G04  C16  C17   single    1.527  0.020  1.527
 G04  C16  H16   single    0.970  0.020  1.090
 G04  C16  H16A  single    0.970  0.020  1.090
 G04  C19  C17   single    1.534  0.020  1.534
 G04  C17  O18   single    1.409  0.020  1.409
 G04  C17  H17   single    0.970  0.020  1.090
 G04  O18  HO18  single    0.850  0.020  0.980
 G04  C32  C19   single    1.541  0.020  1.541
 G04  C19  N20   single    1.445  0.020  1.445
 G04  C19  H19   single    0.970  0.020  1.090
 G04  N20  C21   single    1.347  0.020  1.347
 G04  N20  HN20  single    0.860  0.020  1.020
 G04  O22  C21   double    1.211  0.020  1.211
 G04  C21  O23   single    1.342  0.020  1.342
 G04  O23  C24   single    1.413  0.020  1.413
 G04  C31  C24   single    1.526  0.020  1.526
 G04  C24  C25   single    1.528  0.020  1.528
 G04  C24  H24   single    0.970  0.020  1.090
 G04  O26  C25   single    1.417  0.020  1.417
 G04  C25  H25   single    0.970  0.020  1.090
 G04  C25  H25A  single    0.970  0.020  1.090
 G04  C27  O26   single    1.395  0.020  1.395
 G04  C31  C27   single    1.538  0.020  1.538
 G04  O28  C27   single    1.407  0.020  1.407
 G04  C27  H27   single    0.970  0.020  1.090
 G04  C29  O28   single    1.412  0.020  1.412
 G04  C30  C29   single    1.532  0.020  1.532
 G04  C29  H29   single    0.970  0.020  1.090
 G04  C29  H29A  single    0.970  0.020  1.090
 G04  O41  C30   single    1.397  0.020  1.397
 G04  C30  C31   single    1.529  0.020  1.529
 G04  C30  H30   single    0.970  0.020  1.090
 G04  C31  H31   single    0.970  0.020  1.090
 G04  C38  C32   single    1.502  0.020  1.502
 G04  C32  H32   single    0.970  0.020  1.090
 G04  C32  H32A  single    0.970  0.020  1.090
 G04  C34  C33   aromatic  1.389  0.020  1.389
 G04  C33  C38   aromatic  1.392  0.020  1.392
 G04  C33  H33   single    0.930  0.020  1.080
 G04  C35  C34   aromatic  1.388  0.020  1.388
 G04  C34  H34   single    0.930  0.020  1.080
 G04  C35  C36   aromatic  1.389  0.020  1.389
 G04  C35  H35   single    0.930  0.020  1.080
 G04  C36  C37   aromatic  1.387  0.020  1.387
 G04  C36  H36   single    0.930  0.020  1.080
 G04  C37  C38   aromatic  1.393  0.020  1.393
 G04  C37  H37   single    0.930  0.020  1.080
 G04  O39  C40   single    1.417  0.020  1.417
 G04  C40  H40   single    0.970  0.020  1.090
 G04  C40  H40A  single    0.970  0.020  1.090
 G04  C40  H40B  single    0.970  0.020  1.090
 G04  C42  O41   single    1.408  0.020  1.408
 G04  C42  H42   single    0.970  0.020  1.090
 G04  C42  H42A  single    0.970  0.020  1.090
 G04  C42  H42B  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
 G04  O39   C2   C7    116.20  3.000
 G04  C7    C2   C3    119.50  3.000
 G04  O39   C2   C3    124.29  3.000
 G04  H3    C3   C4    118.52  3.000
 G04  H3    C3   C2    121.61  3.000
 G04  C4    C3   C2    119.87  3.000
 G04  H4    C4   C5    120.85  3.000
 G04  H4    C4   C3    118.80  3.000
 G04  C5    C4   C3    120.35  3.000
 G04  S8    C5   C6    119.78  3.000
 G04  S8    C5   C4    120.21  3.000
 G04  C6    C5   C4    120.00  3.000
 G04  H6    C6   C7    118.95  3.000
 G04  H6    C6   C5    121.17  3.000
 G04  C7    C6   C5    119.88  3.000
 G04  H7    C7   C6    120.09  3.000
 G04  H7    C7   C2    119.53  3.000
 G04  C6    C7   C2    120.38  3.000
 G04  N11   S8   O10   107.07  3.000
 G04  N11   S8   O9    107.22  3.000
 G04  O10   S8   O9    119.91  3.000
 G04  N11   S8   C5    107.82  3.000
 G04  O10   S8   C5    107.93  3.000
 G04  O9    S8   C5    106.39  3.000
 G04  C16   N11  C12   119.72  3.000
 G04  C12   N11  S8    120.76  3.000
 G04  C16   N11  S8    118.67  3.000
 G04  H12A  C12  H12   105.79  3.000
 G04  H12A  C12  C13   109.63  3.000
 G04  H12   C12  C13   109.30  3.000
 G04  H12A  C12  N11   109.31  3.000
 G04  H12   C12  N11   105.69  3.000
 G04  C13   C12  N11   116.53  3.000
 G04  H13   C13  C15   107.26  3.000
 G04  H13   C13  C14   108.19  3.000
 G04  C15   C13  C14   110.96  3.000
 G04  H13   C13  C12   108.47  3.000
 G04  C15   C13  C12   108.47  3.000
 G04  C14   C13  C12   113.28  3.000
 G04  H14B  C14  H14A  108.06  3.000
 G04  H14B  C14  H14   107.44  3.000
 G04  H14A  C14  H14   107.03  3.000
 G04  H14B  C14  C13   111.45  3.000
 G04  H14A  C14  C13   112.38  3.000
 G04  H14   C14  C13   110.26  3.000
 G04  H15B  C15  H15A  107.64  3.000
 G04  H15B  C15  H15   107.74  3.000
 G04  H15A  C15  H15   107.64  3.000
 G04  H15B  C15  C13   111.13  3.000
 G04  H15A  C15  C13   110.83  3.000
 G04  H15   C15  C13   111.69  3.000
 G04  H16A  C16  H16   105.36  3.000
 G04  H16A  C16  C17   109.44  3.000
 G04  H16   C16  C17   110.93  3.000
 G04  H16A  C16  N11   111.04  3.000
 G04  H16   C16  N11   107.20  3.000
 G04  C17   C16  N11   112.62  3.000
 G04  H17   C17  C19   106.70  3.000
 G04  H17   C17  O18   105.51  3.000
 G04  C19   C17  O18   112.45  3.000
 G04  H17   C17  C16   107.81  3.000
 G04  O18   C17  C16   112.22  3.000
 G04  C19   C17  C16   111.67  3.000
 G04  HO18  O18  C17   109.60  3.000
 G04  H19   C19  C32   108.45  3.000
 G04  H19   C19  N20   107.53  3.000
 G04  C32   C19  N20   110.67  3.000
 G04  H19   C19  C17   107.17  3.000
 G04  N20   C19  C17   108.98  3.000
 G04  C32   C19  C17   113.81  3.000
 G04  HN20  N20  C21   117.87  3.000
 G04  HN20  N20  C19   116.93  3.000
 G04  C21   N20  C19   122.57  3.000
 G04  O23   C21  O22   123.78  3.000
 G04  O23   C21  N20   110.25  3.000
 G04  O22   C21  N20   125.94  3.000
 G04  C24   O23  C21   117.47  3.000
 G04  H24   C24  C31   109.70  3.000
 G04  H24   C24  C25   109.73  3.000
 G04  C31   C24  C25   102.03  3.000
 G04  H24   C24  O23   110.16  3.000
 G04  C25   C24  O23   114.74  3.000
 G04  C31   C24  O23   110.16  3.000
 G04  H25A  C25  H25   108.49  3.000
 G04  H25A  C25  O26   112.10  3.000
 G04  H25   C25  O26   108.53  3.000
 G04  H25A  C25  C24   110.79  3.000
 G04  H25   C25  C24   113.76  3.000
 G04  O26   C25  C24   103.13  3.000
 G04  C27   O26  C25   109.18  3.000
 G04  H27   C27  C31   114.35  3.000
 G04  H27   C27  O28   109.93  3.000
 G04  C31   C27  O28   106.92  3.000
 G04  H27   C27  O26   107.63  3.000
 G04  O28   C27  O26   110.26  3.000
 G04  C31   C27  O26   107.73  3.000
 G04  C29   O28  C27   109.25  3.000
 G04  H29A  C29  H29   108.43  3.000
 G04  H29A  C29  C30   114.03  3.000
 G04  H29   C29  C30   109.87  3.000
 G04  H29A  C29  O28   108.35  3.000
 G04  H29   C29  O28   111.69  3.000
 G04  C30   C29  O28   104.48  3.000
 G04  H30   C30  O41   110.18  3.000
 G04  H30   C30  C31   111.15  3.000
 G04  O41   C30  C31   110.40  3.000
 G04  H30   C30  C29   108.58  3.000
 G04  C31   C30  C29   101.64  3.000
 G04  O41   C30  C29   114.64  3.000
 G04  H31   C31  C30   109.44  3.000
 G04  H31   C31  C27   111.86  3.000
 G04  C30   C31  C27   104.17  3.000
 G04  H31   C31  C24   112.21  3.000
 G04  C30   C31  C24   116.13  3.000
 G04  C27   C31  C24   102.57  3.000
 G04  H32A  C32  H32   106.91  3.000
 G04  H32A  C32  C38   109.89  3.000
 G04  H32   C32  C38   109.33  3.000
 G04  H32A  C32  C19   109.33  3.000
 G04  H32   C32  C19   109.91  3.000
 G04  C38   C32  C19   111.36  3.000
 G04  H33   C33  C38   119.71  3.000
 G04  H33   C33  C34   119.46  3.000
 G04  C38   C33  C34   120.83  3.000
 G04  H34   C34  C35   120.12  3.000
 G04  H34   C34  C33   119.78  3.000
 G04  C35   C34  C33   120.10  3.000
 G04  H35   C35  C36   120.17  3.000
 G04  H35   C35  C34   120.27  3.000
 G04  C36   C35  C34   119.55  3.000
 G04  H36   C36  C37   119.84  3.000
 G04  H36   C36  C35   120.06  3.000
 G04  C37   C36  C35   120.10  3.000
 G04  H37   C37  C38   119.48  3.000
 G04  H37   C37  C36   119.66  3.000
 G04  C38   C37  C36   120.86  3.000
 G04  C37   C38  C33   118.54  3.000
 G04  C37   C38  C32   120.58  3.000
 G04  C33   C38  C32   120.79  3.000
 G04  C40   O39  C2    118.91  3.000
 G04  H40B  C40  H40A  108.90  3.000
 G04  H40B  C40  H40   108.91  3.000
 G04  H40A  C40  H40   109.02  3.000
 G04  H40B  C40  O39   106.35  3.000
 G04  H40A  C40  O39   111.80  3.000
 G04  H40   C40  O39   111.76  3.000
 G04  C42   O41  C30   113.28  3.000
 G04  H42B  C42  H42A  108.44  3.000
 G04  H42B  C42  H42   108.11  3.000
 G04  H42A  C42  H42   107.98  3.000
 G04  H42B  C42  O41   107.77  3.000
 G04  H42A  C42  O41   111.78  3.000
 G04  H42   C42  O41   112.63  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
 G04  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 G04  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 G04  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 G04  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 G04  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 G04  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 G04  CONST_07  C36  C35  C34  C33     0.00   0.0  0
 G04  CONST_08  C36  C37  C38  C33     0.00   0.0  0
 G04  CONST_09  C37  C38  C33  C34     0.00   0.0  0
 G04  CONST_10  C37  C36  C35  C34     0.00   0.0  0
 G04  CONST_11  C38  C33  C34  C35     0.00   0.0  0
 G04  CONST_12  C38  C37  C36  C35     0.00   0.0  0
 G04  CONST_13  S8   C5   C4   C3    180.00   0.0  0
 G04  CONST_14  O39  C2   C3   C4    180.00   0.0  0
 G04  CONST_15  O39  C2   C7   C6    180.00   0.0  0
 G04  CONST_16  S8   C5   C6   C7    180.00   0.0  0
 G04  CONST_17  C34  C33  C38  C32   180.00   0.0  0
 G04  CONST_18  C36  C37  C38  C32   180.00   0.0  0
 G04  CONST_19  H4   C4   C3   C2    180.00   0.0  0
 G04  CONST_20  H6   C6   C7   C2    180.00   0.0  0
 G04  CONST_21  H7   C7   C2   C3    180.00   0.0  0
 G04  CONST_22  H3   C3   C4   C5    180.00   0.0  0
 G04  CONST_23  H35  C35  C34  C33   180.00   0.0  0
 G04  CONST_24  H37  C37  C38  C33   180.00   0.0  0
 G04  CONST_25  H36  C36  C35  C34   180.00   0.0  0
 G04  CONST_26  H33  C33  C34  C35   180.00   0.0  0
 G04  CONST_27  H34  C34  C35  C36   180.00   0.0  0
 G04  Var_01    C30  C29  O28  C27   -35.41  30.0  1
 G04  Var_02    H25  C25  O26  C27  -157.03  30.0  1
 G04  Var_03    O9   S8   C5   C4   -147.65  30.0  2
 G04  Var_04    C33  C38  C32  C19    91.00  30.0  1
 G04  Var_05    C16  N11  S8   C5     77.49  30.0  3
 G04  Var_06    H40  C40  O39  C2    -60.75  30.0  3
 G04  Var_07    H42  C42  O41  C30   -65.05  30.0  3
 G04  Var_08    C17  C16  N11  S8     93.12  30.0  3
 G04  Var_09    C13  C12  N11  S8     72.09  30.0  3
 G04  Var_10    C14  C13  C12  N11    53.13  30.0  3
 G04  Var_11    O22  C21  N20  C19    14.84  30.0  2
 G04  Var_12    H14  C14  C13  C12   179.82  30.0  3
 G04  Var_13    H15  C15  C13  C12    56.42  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
 G04  chir_01  C17  C16  C19  O18  positiv
 G04  chir_02  C19  N20  C32  C17  negativ
 G04  chir_03  C24  O23  C25  C31  negativ
 G04  chir_04  C27  O26  O28  C31  negativ
 G04  chir_05  C30  O41  C31  C29  positiv
 G04  chir_06  C31  C24  C27  C30  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
 G04  plan-1  C2   0.020
 G04  plan-1  C3   0.020
 G04  plan-1  C4   0.020
 G04  plan-1  C5   0.020
 G04  plan-1  C6   0.020
 G04  plan-1  C7   0.020
 G04  plan-1  S8   0.020
 G04  plan-1  O39  0.020
 G04  plan-1  H3   0.020
 G04  plan-1  H4   0.020
 G04  plan-1  H6   0.020
 G04  plan-1  H7   0.020
 G04  plan-2  C32  0.020
 G04  plan-2  C33  0.020
 G04  plan-2  C34  0.020
 G04  plan-2  C35  0.020
 G04  plan-2  C36  0.020
 G04  plan-2  C37  0.020
 G04  plan-2  C38  0.020
 G04  plan-2  H34  0.020
 G04  plan-2  H35  0.020
 G04  plan-2  H36  0.020
 G04  plan-2  H37  0.020
 G04  plan-2  H33  0.020
 G04  plan-3  N20  0.020
 G04  plan-3  C21  0.020
 G04  plan-3  O22  0.020
 G04  plan-3  O23  0.020

