# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 24 17:38:07 2020
#   Inital geometry file: a 216 line input string
#   Ligand name: "(2~{S})-~{N}-[(2~{S},3~{R})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2-[[(2~{R})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
#
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
 GRW  GRW  "(2~{S})-~{N}-[(2~{S},3~{R})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2-[[(2~{R})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide"
  ligand  90  45  .  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_GRW
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
 GRW  C6   C  CH1    0  -0.229   5.3825  -0.5277   0.0071
 GRW  C7   C  C      0   0.556   4.2017   0.0439  -0.7875
 GRW  C10  C  C      0   0.569   0.7513   0.4157   0.2659
 GRW  C13  C  C      0   0.571  -2.4959   1.3873   0.0479
 GRW  C15  C  CH1    0  -0.075  -4.6364   0.1550   0.1489
 GRW  C17  C  CR6    0   0.153  -3.6162  -2.1498   0.4203
 GRW  C20  C  CR6    0   0.087  -1.3707  -3.7645  -0.1296
 GRW  C21  C  CH2    0  -0.358  -0.1729  -4.6295  -0.4225
 GRW  C24  C  CR16   0  -0.303  -3.5578  -2.9312  -0.7334
 GRW  C28  C  CH3    0  -0.785  -6.9834   4.8670  -0.6816
 GRW  C23  C  CR16   0  -0.257  -2.4603  -3.7342  -0.9983
 GRW  N22  N  NH2    0  -0.788  -0.5607  -6.0144  -0.6436
 GRW  C19  C  CR16   0  -0.271  -1.4247  -2.9815   1.0161
 GRW  C18  C  CR16   0  -0.307  -2.5340  -2.1936   1.2924
 GRW  C16  C  CH2    0  -0.547  -4.8041  -1.2704   0.6937
 GRW  C25  C  CH2    0  -0.423  -5.8961   0.9798   0.4136
 GRW  S27  S  S      0   1.196  -7.2926   3.3016   0.1026
 GRW  O30  O  OS     0  -0.688  -8.3970   2.6386  -0.5928
 GRW  O29  O  OS     0  -0.688  -7.4288   3.5163   1.5444
 GRW  N14  N  NH1    0  -0.629  -3.4591   0.7598   0.7376
 GRW  O31  O  O      0  -0.476  -2.5741   1.6744  -1.1361
 GRW  C12  C  CH1    0  -0.257  -1.2457   1.7365   0.8541
 GRW  C32  C  CH1    0   0.068  -1.2261   3.2164   1.2822
 GRW  C14  C  CH3    0  -0.703  -2.4091   3.5640   2.1651
 GRW  O33  O  OH1    0  -0.662  -0.0515   3.4789   2.0109
 GRW  N11  N  NH1    0  -0.646  -0.0893   1.4423   0.0420
 GRW  O39  O  O      0  -0.466   0.7365  -0.2735   1.2706
 GRW  C9   C  CH1    0  -0.211   1.7511   0.1518  -0.8552
 GRW  C40  C  CH2    0  -0.402   1.2617  -0.9739  -1.7808
 GRW  C41  C  CH1    0  -0.261  -0.0331  -0.7242  -2.5558
 GRW  C43  C  CH3    0  -0.661   0.0400   0.5245  -3.4308
 GRW  C42  C  CH3    0  -0.655  -0.3285  -1.9380  -3.4329
 GRW  N8   N  NH1    0  -0.643   3.0072  -0.2111  -0.2375
 GRW  O44  O  O      0  -0.473   4.3628   0.6719  -1.8194
 GRW  N51  N  N      0  -0.352   6.6493  -0.0159  -0.4925
 GRW  N52  N  N      1   0.379   6.7883   1.1942  -0.4988
 GRW  N53  N  N     -1  -0.215   7.0273   2.2904  -0.5457
 GRW  C54  C  CH2    0  -0.550   5.4294  -2.0553  -0.1118
 GRW  C55  C  CR6    0   0.147   6.5453  -2.6493   0.7001
 GRW  C56  C  CR16   0  -0.304   7.7410  -3.0369   0.1032
 GRW  C57  C  CR16   0  -0.243   8.7746  -3.5661   0.8656
 GRW  C58  C  CR16   0  -0.269   8.6262  -3.7086   2.2387
 GRW  C59  C  CR16   0  -0.241   7.4366  -3.3231   2.8443
 GRW  C60  C  CR16   0  -0.303   6.4049  -2.7992   2.0781
 GRW  H1   H  HCH1   0   0.299   5.2541  -0.2578   1.0632
 GRW  H2   H  HCH1   0   0.269  -4.4676   0.1001  -0.9285
 GRW  H3   H  HCH2   0   0.230   0.3098  -4.2754  -1.3386
 GRW  H4   H  HCH2   0   0.213   0.5651  -4.4939   0.3797
 GRW  H5   H  HCR6   0   0.240  -4.3897  -2.9160  -1.4286
 GRW  H6   H  HCH2   0   0.291  -4.9798   2.9477   0.2581
 GRW  H7   H  HCH2   0   0.304  -5.6344   2.3362  -1.2690
 GRW  H8   H  HCH3   0   0.295  -6.8000   4.7124  -1.7423
 GRW  H9   H  HCH3   0   0.313  -7.8735   5.4792  -0.5432
 GRW  H10  H  HCH3   0   0.293  -6.1269   5.3471  -0.2137
 GRW  H11  H  HCR6   0   0.240  -2.4488  -4.3485  -1.8904
 GRW  H12  H  HNH2   0   0.350   0.2576  -6.5516  -0.9012
 GRW  H13  H  HNH2   0   0.341  -0.8922  -6.4139   0.2257
 GRW  H15  H  HCR6   0   0.237  -0.5942  -2.9918   1.7110
 GRW  H16  H  HCR6   0   0.236  -2.5536  -1.6195   2.2119
 GRW  H17  H  HCH2   0   0.257  -4.9988  -1.2172   1.7693
 GRW  H18  H  HCH2   0   0.266  -5.6993  -1.6989   0.2383
 GRW  H19  H  HCH2   0   0.263  -6.7475   0.4519  -0.0201
 GRW  H20  H  HCH2   0   0.256  -6.0675   1.0468   1.4906
 GRW  H21  H  HNH1   0   0.400  -3.2935   0.5745   1.7145
 GRW  H22  H  HCH1   0   0.283  -1.1863   1.1220   1.7538
 GRW  H23  H  HCH1   0   0.217  -1.2659   3.8358   0.3745
 GRW  H24  H  HCH3   0   0.236  -2.5143   2.8645   2.9966
 GRW  H25  H  HCH3   0   0.258  -2.2922   4.5671   2.5741
 GRW  H26  H  HCH3   0   0.234  -3.3382   3.5585   1.5977
 GRW  H27  H  HOH1   0   0.452   0.7053   3.3177   1.4371
 GRW  H28  H  HNH1   0   0.410  -0.0362   1.9177  -0.8465
 GRW  H29  H  HCH1   0   0.280   1.9163   1.0614  -1.4349
 GRW  H30  H  HCH2   0   0.238   2.0660  -1.1612  -2.4996
 GRW  H31  H  HCH2   0   0.239   1.1578  -1.8813  -1.1787
 GRW  H32  H  HCH1   0   0.239  -0.8610  -0.6157  -1.8474
 GRW  H33  H  HCH3   0   0.234  -0.8532   0.6107  -4.0511
 GRW  H34  H  HCH3   0   0.218   0.1159   1.4527  -2.8646
 GRW  H35  H  HCH3   0   0.220   0.9042   0.4761  -4.0970
 GRW  H36  H  HCH3   0   0.215   0.4428  -2.0617  -4.1972
 GRW  H37  H  HCH3   0   0.234  -0.3714  -2.8578  -2.8497
 GRW  H38  H  HCH3   0   0.228  -1.2876  -1.8303  -3.9413
 GRW  H39  H  HNH1   0   0.402   2.9545  -0.7489   0.6158
 GRW  H41  H  HCH2   0   0.273   4.4735  -2.4626   0.2229
 GRW  H42  H  HCH2   0   0.275   5.5371  -2.3241  -1.1649
 GRW  H43  H  HCR6   0   0.248   7.8646  -2.9269  -0.9675
 GRW  H44  H  HCR6   0   0.255   9.6967  -3.8685   0.3860
 GRW  H45  H  HCR6   0   0.255   9.4319  -4.1201   2.8328
 GRW  H46  H  HCR6   0   0.255   7.3100  -3.4346   3.9135
 GRW  H47  H  HCR6   0   0.248   5.4777  -2.5047   2.5573
 GRW  C26  C  CH2    0  -0.625  -5.7906   2.3718  -0.1898

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
 GRW  N53  N52  double    1.123  0.020  1.123
 GRW  N52  N51  double    1.218  0.020  1.218
 GRW  N51  C6   single    1.455  0.020  1.455
 GRW  C56  C57  aromatic  1.389  0.020  1.389
 GRW  C56  C55  aromatic  1.392  0.020  1.392
 GRW  C6   C54  single    1.533  0.020  1.533
 GRW  C6   C7   single    1.534  0.020  1.534
 GRW  C57  C58  aromatic  1.388  0.020  1.388
 GRW  C54  C55  single    1.502  0.020  1.502
 GRW  C42  C41  single    1.526  0.020  1.526
 GRW  C41  C43  single    1.527  0.020  1.527
 GRW  C41  C40  single    1.530  0.020  1.530
 GRW  C7   N8   single    1.339  0.020  1.339
 GRW  C7   O44  double    1.219  0.020  1.219
 GRW  C55  C60  aromatic  1.393  0.020  1.393
 GRW  N8   C9   single    1.446  0.020  1.446
 GRW  C58  C59  aromatic  1.389  0.020  1.389
 GRW  C40  C9   single    1.537  0.020  1.537
 GRW  C9   C10  single    1.525  0.020  1.525
 GRW  C60  C59  aromatic  1.388  0.020  1.388
 GRW  C10  O39  double    1.218  0.020  1.218
 GRW  C10  N11  single    1.346  0.020  1.346
 GRW  N11  C12  single    1.443  0.020  1.443
 GRW  O33  C32  single    1.407  0.020  1.407
 GRW  C14  C32  single    1.517  0.020  1.517
 GRW  C12  C32  single    1.541  0.020  1.541
 GRW  C12  C13  single    1.528  0.020  1.528
 GRW  O31  C13  double    1.221  0.020  1.221
 GRW  C13  N14  single    1.341  0.020  1.341
 GRW  C21  N22  single    1.455  0.020  1.455
 GRW  C21  C20  single    1.506  0.020  1.506
 GRW  C23  C20  aromatic  1.394  0.020  1.394
 GRW  C23  C24  aromatic  1.386  0.020  1.386
 GRW  C20  C19  aromatic  1.389  0.020  1.389
 GRW  N14  C15  single    1.449  0.020  1.449
 GRW  C24  C17  aromatic  1.395  0.020  1.395
 GRW  C15  C25  single    1.529  0.020  1.529
 GRW  C15  C16  single    1.535  0.020  1.535
 GRW  C19  C18  aromatic  1.388  0.020  1.388
 GRW  C28  S27  single    1.778  0.020  1.778
 GRW  C17  C18  aromatic  1.390  0.020  1.390
 GRW  C17  C16  single    1.503  0.020  1.503
 GRW  C25  C26  single    1.521  0.020  1.521
 GRW  C26  S27  single    1.790  0.020  1.790
 GRW  S27  O30  double    1.464  0.020  1.464
 GRW  S27  O29  double    1.464  0.020  1.464
 GRW  C6   H1   single    0.970  0.020  1.090
 GRW  C15  H2   single    0.970  0.020  1.090
 GRW  C21  H3   single    0.970  0.020  1.090
 GRW  C21  H4   single    0.970  0.020  1.090
 GRW  C24  H5   single    0.930  0.020  1.080
 GRW  C26  H6   single    0.970  0.020  1.090
 GRW  C26  H7   single    0.970  0.020  1.090
 GRW  C28  H8   single    0.970  0.020  1.090
 GRW  C28  H9   single    0.970  0.020  1.090
 GRW  C28  H10  single    0.970  0.020  1.090
 GRW  C23  H11  single    0.930  0.020  1.080
 GRW  N22  H12  single    0.890  0.020  1.040
 GRW  N22  H13  single    0.890  0.020  1.040
 GRW  C19  H15  single    0.930  0.020  1.080
 GRW  C18  H16  single    0.930  0.020  1.080
 GRW  C16  H17  single    0.970  0.020  1.090
 GRW  C16  H18  single    0.970  0.020  1.090
 GRW  C25  H19  single    0.970  0.020  1.090
 GRW  C25  H20  single    0.970  0.020  1.090
 GRW  N14  H21  single    0.860  0.020  1.020
 GRW  C12  H22  single    0.970  0.020  1.090
 GRW  C32  H23  single    0.970  0.020  1.090
 GRW  C14  H24  single    0.970  0.020  1.090
 GRW  C14  H25  single    0.970  0.020  1.090
 GRW  C14  H26  single    0.970  0.020  1.090
 GRW  O33  H27  single    0.850  0.020  0.980
 GRW  N11  H28  single    0.860  0.020  1.020
 GRW  C9   H29  single    0.970  0.020  1.090
 GRW  C40  H30  single    0.970  0.020  1.090
 GRW  C40  H31  single    0.970  0.020  1.090
 GRW  C41  H32  single    0.970  0.020  1.090
 GRW  C43  H33  single    0.970  0.020  1.090
 GRW  C43  H34  single    0.970  0.020  1.090
 GRW  C43  H35  single    0.970  0.020  1.090
 GRW  C42  H36  single    0.970  0.020  1.090
 GRW  C42  H37  single    0.970  0.020  1.090
 GRW  C42  H38  single    0.970  0.020  1.090
 GRW  N8   H39  single    0.860  0.020  1.020
 GRW  C54  H41  single    0.970  0.020  1.090
 GRW  C54  H42  single    0.970  0.020  1.090
 GRW  C56  H43  single    0.930  0.020  1.080
 GRW  C57  H44  single    0.930  0.020  1.080
 GRW  C58  H45  single    0.930  0.020  1.080
 GRW  C59  H46  single    0.930  0.020  1.080
 GRW  C60  H47  single    0.930  0.020  1.080

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
 GRW  H1   C6   C54  108.86  3.000
 GRW  H1   C6   N51  110.23  3.000
 GRW  C54  C6   N51  107.30  3.000
 GRW  H1   C6   C7   108.47  3.000
 GRW  C54  C6   C7   110.78  3.000
 GRW  N51  C6   C7   111.18  3.000
 GRW  O44  C7   N8   124.30  3.000
 GRW  O44  C7   C6   121.94  3.000
 GRW  N8   C7   C6   113.76  3.000
 GRW  C9   C10  O39  121.08  3.000
 GRW  O39  C10  N11  124.14  3.000
 GRW  C9   C10  N11  114.79  3.000
 GRW  C12  C13  O31  120.69  3.000
 GRW  O31  C13  N14  124.27  3.000
 GRW  C12  C13  N14  115.05  3.000
 GRW  H2   C15  N14  107.23  3.000
 GRW  H2   C15  C25  108.99  3.000
 GRW  N14  C15  C25  111.97  3.000
 GRW  H2   C15  C16  108.69  3.000
 GRW  C25  C15  C16  110.46  3.000
 GRW  N14  C15  C16  109.41  3.000
 GRW  C16  C17  C18  121.29  3.000
 GRW  C16  C17  C24  120.75  3.000
 GRW  C18  C17  C24  117.94  3.000
 GRW  C19  C20  C23  118.13  3.000
 GRW  C19  C20  C21  121.01  3.000
 GRW  C23  C20  C21  120.86  3.000
 GRW  H4   C21  H3   105.96  3.000
 GRW  H4   C21  N22  114.05  3.000
 GRW  H3   C21  N22  107.36  3.000
 GRW  H4   C21  C20  108.75  3.000
 GRW  H3   C21  C20  109.13  3.000
 GRW  N22  C21  C20  111.36  3.000
 GRW  H5   C24  C23  119.55  3.000
 GRW  H5   C24  C17  119.37  3.000
 GRW  C23  C24  C17  121.07  3.000
 GRW  H10  C28  H9   109.92  3.000
 GRW  H10  C28  H8   110.46  3.000
 GRW  H9   C28  H8   109.98  3.000
 GRW  H10  C28  S27  109.63  3.000
 GRW  H9   C28  S27  107.26  3.000
 GRW  H8   C28  S27  109.54  3.000
 GRW  H11  C23  C24  119.65  3.000
 GRW  H11  C23  C20  119.51  3.000
 GRW  C24  C23  C20  120.84  3.000
 GRW  H13  N22  H12  105.88  3.000
 GRW  H13  N22  C21  109.42  3.000
 GRW  H12  N22  C21  109.17  3.000
 GRW  H15  C19  C18  119.37  3.000
 GRW  H15  C19  C20  119.62  3.000
 GRW  C18  C19  C20  121.01  3.000
 GRW  H16  C18  C19  118.92  3.000
 GRW  H16  C18  C17  120.08  3.000
 GRW  C19  C18  C17  120.99  3.000
 GRW  H18  C16  H17  106.45  3.000
 GRW  H18  C16  C17  110.03  3.000
 GRW  H17  C16  C17  110.35  3.000
 GRW  H18  C16  C15  107.81  3.000
 GRW  H17  C16  C15  108.85  3.000
 GRW  C17  C16  C15  113.10  3.000
 GRW  H20  C25  H19  107.39  3.000
 GRW  H20  C25  C26  110.23  3.000
 GRW  H19  C25  C26  109.82  3.000
 GRW  H20  C25  C15  109.45  3.000
 GRW  H19  C25  C15  108.24  3.000
 GRW  C26  C25  C15  111.59  3.000
 GRW  O29  S27  O30  117.64  3.000
 GRW  O29  S27  C28  108.75  3.000
 GRW  O30  S27  C28  108.69  3.000
 GRW  O29  S27  C26  108.36  3.000
 GRW  O30  S27  C26  108.67  3.000
 GRW  C28  S27  C26  103.85  3.000
 GRW  H21  N14  C15  116.78  3.000
 GRW  H21  N14  C13  117.82  3.000
 GRW  C15  N14  C13  124.77  3.000
 GRW  H22  C12  N11  107.79  3.000
 GRW  H22  C12  C32  108.13  3.000
 GRW  N11  C12  C32  110.00  3.000
 GRW  H22  C12  C13  110.54  3.000
 GRW  C32  C12  C13  112.12  3.000
 GRW  N11  C12  C13  108.18  3.000
 GRW  H23  C32  O33  110.65  3.000
 GRW  H23  C32  C14  108.85  3.000
 GRW  O33  C32  C14  107.88  3.000
 GRW  H23  C32  C12  108.14  3.000
 GRW  C14  C32  C12  111.84  3.000
 GRW  O33  C32  C12  109.49  3.000
 GRW  H26  C14  H25  106.97  3.000
 GRW  H26  C14  H24  108.15  3.000
 GRW  H25  C14  H24  108.32  3.000
 GRW  H26  C14  C32  111.17  3.000
 GRW  H25  C14  C32  110.23  3.000
 GRW  H24  C14  C32  111.82  3.000
 GRW  H27  O33  C32  108.43  3.000
 GRW  H28  N11  C12  116.20  3.000
 GRW  H28  N11  C10  118.24  3.000
 GRW  C12  N11  C10  124.22  3.000
 GRW  H29  C9   N8   107.73  3.000
 GRW  H29  C9   C40  109.79  3.000
 GRW  N8   C9   C40  110.49  3.000
 GRW  H29  C9   C10  110.21  3.000
 GRW  C40  C9   C10  111.14  3.000
 GRW  N8   C9   C10  107.39  3.000
 GRW  H31  C40  H30  106.81  3.000
 GRW  H31  C40  C41  109.50  3.000
 GRW  H30  C40  C41  108.49  3.000
 GRW  H31  C40  C9   107.83  3.000
 GRW  H30  C40  C9   106.66  3.000
 GRW  C41  C40  C9   117.07  3.000
 GRW  H32  C41  C42  107.71  3.000
 GRW  H32  C41  C43  109.03  3.000
 GRW  C42  C41  C43  109.29  3.000
 GRW  H32  C41  C40  109.17  3.000
 GRW  C43  C41  C40  112.55  3.000
 GRW  C42  C41  C40  108.98  3.000
 GRW  H35  C43  H34  107.43  3.000
 GRW  H35  C43  H33  107.73  3.000
 GRW  H34  C43  H33  106.57  3.000
 GRW  H35  C43  C41  110.56  3.000
 GRW  H34  C43  C41  113.71  3.000
 GRW  H33  C43  C41  110.57  3.000
 GRW  H38  C42  H37  107.35  3.000
 GRW  H38  C42  H36  107.80  3.000
 GRW  H37  C42  H36  107.84  3.000
 GRW  H38  C42  C41  111.07  3.000
 GRW  H37  C42  C41  111.79  3.000
 GRW  H36  C42  C41  110.81  3.000
 GRW  H39  N8   C9   116.68  3.000
 GRW  H39  N8   C7   119.66  3.000
 GRW  C9   N8   C7   123.47  3.000
 GRW  N52  N51  C6   116.79  3.000
 GRW  N53  N52  N51  173.88  3.000
 GRW  H42  C54  H41  106.87  3.000
 GRW  H42  C54  C55  110.52  3.000
 GRW  H41  C54  C55  109.70  3.000
 GRW  H42  C54  C6   108.85  3.000
 GRW  H41  C54  C6   108.73  3.000
 GRW  C55  C54  C6   112.01  3.000
 GRW  C60  C55  C56  118.74  3.000
 GRW  C60  C55  C54  120.15  3.000
 GRW  C56  C55  C54  121.10  3.000
 GRW  H43  C56  C57  119.75  3.000
 GRW  H43  C56  C55  119.58  3.000
 GRW  C57  C56  C55  120.67  3.000
 GRW  H44  C57  C58  120.03  3.000
 GRW  H44  C57  C56  119.81  3.000
 GRW  C58  C57  C56  120.15  3.000
 GRW  H45  C58  C59  120.24  3.000
 GRW  H45  C58  C57  120.15  3.000
 GRW  C59  C58  C57  119.61  3.000
 GRW  H46  C59  C60  119.83  3.000
 GRW  H46  C59  C58  120.13  3.000
 GRW  C60  C59  C58  120.04  3.000
 GRW  H47  C60  C59  119.62  3.000
 GRW  H47  C60  C55  119.60  3.000
 GRW  C59  C60  C55  120.79  3.000
 GRW  H7   C26  H6   108.48  3.000
 GRW  H7   C26  S27  107.37  3.000
 GRW  H6   C26  S27  106.40  3.000
 GRW  H7   C26  C25  111.87  3.000
 GRW  H6   C26  C25  111.83  3.000
 GRW  S27  C26  C25  110.63  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
 GRW  CONST_01  C20  C23  C24  C17     0.00   0.0  0
 GRW  CONST_02  C20  C19  C18  C17     0.00   0.0  0
 GRW  CONST_03  C19  C20  C23  C24     0.00   0.0  0
 GRW  CONST_04  C19  C18  C17  C24     0.00   0.0  0
 GRW  CONST_05  C18  C19  C20  C23     0.00   0.0  0
 GRW  CONST_06  C18  C17  C24  C23     0.00   0.0  0
 GRW  CONST_07  C58  C57  C56  C55     0.00   0.0  0
 GRW  CONST_08  C58  C59  C60  C55     0.00   0.0  0
 GRW  CONST_09  C59  C58  C57  C56     0.00   0.0  0
 GRW  CONST_10  C59  C60  C55  C56     0.00   0.0  0
 GRW  CONST_11  C60  C55  C56  C57     0.00   0.0  0
 GRW  CONST_12  C60  C59  C58  C57     0.00   0.0  0
 GRW  CONST_13  C24  C23  C20  C21   180.00   0.0  0
 GRW  CONST_14  C18  C19  C20  C21   180.00   0.0  0
 GRW  CONST_15  C16  C17  C24  C23   180.00   0.0  0
 GRW  CONST_16  C16  C17  C18  C19   180.00   0.0  0
 GRW  CONST_17  C57  C56  C55  C54   180.00   0.0  0
 GRW  CONST_18  C59  C60  C55  C54   180.00   0.0  0
 GRW  CONST_19  H11  C23  C24  C17   180.00   0.0  0
 GRW  CONST_20  H15  C19  C18  C17   180.00   0.0  0
 GRW  CONST_21  H5   C24  C23  C20   180.00   0.0  0
 GRW  CONST_22  H16  C18  C19  C20   180.00   0.0  0
 GRW  CONST_23  H44  C57  C56  C55   180.00   0.0  0
 GRW  CONST_24  H46  C59  C60  C55   180.00   0.0  0
 GRW  CONST_25  H45  C58  C57  C56   180.00   0.0  0
 GRW  CONST_26  H47  C60  C55  C56   180.00   0.0  0
 GRW  CONST_27  H43  C56  C57  C58   180.00   0.0  0
 GRW  CONST_28  C9   N8   C7   C6    180.00   0.0  0
 GRW  CONST_29  C12  C13  N14  C15   180.00   0.0  0
 GRW  CONST_30  O31  C13  N14  C15     0.00   0.0  0
 GRW  CONST_31  C9   C10  N11  C12   180.00   0.0  0
 GRW  CONST_32  O39  C10  N11  C12     0.00   0.0  0
 GRW  CONST_33  O44  C7   N8   C9      0.00   0.0  0
 GRW  CONST_34  H39  N8   C7   C6      0.00   0.0  0
 GRW  CONST_35  H21  N14  C13  O31   180.00   0.0  0
 GRW  CONST_36  H28  N11  C10  O39   180.00   0.0  0
 GRW  Var_01    C56  C55  C54  C6   -100.42  30.0  2
 GRW  Var_02    C24  C17  C16  C15   -91.55  30.0  1
 GRW  Var_03    N22  C21  C20  C23   -54.07  30.0  2
 GRW  Var_04    H12  N22  C21  C20   176.04  30.0  3
 GRW  Var_05    S27  C26  C25  C15   178.71  30.0  3
 GRW  Var_06    C25  C26  S27  C28  -179.39  30.0  1
 GRW  Var_07    C42  C41  C40  C9    178.76  30.0  3
 GRW  Var_08    H8   C28  S27  C26    60.21  30.0  3
 GRW  Var_09    H36  C42  C41  C40   -64.74  30.0  3
 GRW  Var_10    H33  C43  C41  C40   173.68  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
 GRW  chir_01  C6   N51  C54  C7   positiv
 GRW  chir_02  C15  N14  C25  C16  positiv
 GRW  chir_03  C12  N11  C13  C32  positiv
 GRW  chir_04  C32  O33  C12  C14  negativ
 GRW  chir_05  C9   N8   C40  C10  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
 GRW  plan-1  C17  0.020
 GRW  plan-1  C20  0.020
 GRW  plan-1  C21  0.020
 GRW  plan-1  C24  0.020
 GRW  plan-1  C23  0.020
 GRW  plan-1  C19  0.020
 GRW  plan-1  C18  0.020
 GRW  plan-1  C16  0.020
 GRW  plan-1  H5   0.020
 GRW  plan-1  H11  0.020
 GRW  plan-1  H15  0.020
 GRW  plan-1  H16  0.020
 GRW  plan-2  C54  0.020
 GRW  plan-2  C55  0.020
 GRW  plan-2  C56  0.020
 GRW  plan-2  C57  0.020
 GRW  plan-2  C58  0.020
 GRW  plan-2  C59  0.020
 GRW  plan-2  C60  0.020
 GRW  plan-2  H43  0.020
 GRW  plan-2  H44  0.020
 GRW  plan-2  H45  0.020
 GRW  plan-2  H46  0.020
 GRW  plan-2  H47  0.020
 GRW  plan-3  C6   0.020
 GRW  plan-3  C7   0.020
 GRW  plan-3  C9   0.020
 GRW  plan-3  N8   0.020
 GRW  plan-3  O44  0.020
 GRW  plan-3  H39  0.020
 GRW  plan-4  C10  0.020
 GRW  plan-4  C12  0.020
 GRW  plan-4  N11  0.020
 GRW  plan-4  O39  0.020
 GRW  plan-4  C9   0.020
 GRW  plan-4  H28  0.020
 GRW  plan-5  C13  0.020
 GRW  plan-5  C15  0.020
 GRW  plan-5  N14  0.020
 GRW  plan-5  O31  0.020
 GRW  plan-5  C12  0.020
 GRW  plan-5  H21  0.020
 GRW  plan-6  C6   0.020
 GRW  plan-6  N51  0.020
 GRW  plan-6  N52  0.020
 GRW  plan-6  N53  0.020

