# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 23 20:34:35 2020
#   Inital geometry file: a 207 line input string
#   Ligand name: (2aR,4S,4aR,7aR,7bR)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]2C[C@H]3CO[C@H]4OCC[C@@H]2[C@@H]34)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5
#
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
 GR5  GR5  '(2aR,4S,4aR,7aR,7bR)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate'  ligand  91  49  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_GR5
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
 GR5  S51  S  S2    0   0.200   -8.1247   1.0617  -0.3598
 GR5  N52  N  N     0  -0.461   -7.4376  -1.3394  -1.1096
 GR5  C53  C  CR5   0   0.316   -8.4678  -0.6128  -0.8031
 GR5  N54  N  NH1   0  -0.660   -9.7320  -1.0418  -0.8137
 GR5  C55  C  CH1   0  -0.090  -10.0646  -2.3959  -1.1182
 GR5  C56  C  CH2   0  -0.510  -11.3282  -2.6358  -1.8778
 GR5  C57  C  CH2   0  -0.477  -10.0025  -2.8488  -2.5411
 GR5  C2   C  CR56  0   0.385   -6.2866  -0.6118  -1.0174
 GR5  C3   C  CR56  0  -0.241   -6.4382   0.7299  -0.6174
 GR5  C4   C  CR16  0  -0.269   -5.3662   1.5867  -0.4726
 GR5  C5   C  CR6   0  -0.200   -4.1020   1.0763  -0.7368
 GR5  C6   C  CR16  0  -0.247   -3.9197  -0.2445  -1.1525
 GR5  C7   C  CR16  0  -0.313   -5.0042  -1.0889  -1.2891
 GR5  S8   S  S     0   1.374   -2.6871   2.1031  -0.4818
 GR5  O9   O  OS    0  -0.652   -1.6832   1.6828  -1.4502
 GR5  O10  O  OS    0  -0.649   -3.1446   3.4845  -0.4728
 GR5  N11  N  N     0  -0.595   -2.0965   1.7543   1.0092
 GR5  C12  C  CH2   0  -0.267   -2.4728   2.5276   2.1916
 GR5  C13  C  CH1   0  -0.263   -3.1899   1.7412   3.2887
 GR5  C14  C  CH3   0  -0.652   -3.4463   2.6861   4.4592
 GR5  C15  C  CH3   0  -0.653   -4.4834   1.1025   2.8048
 GR5  C16  C  CH2   0  -0.349   -1.1440   0.6621   1.1422
 GR5  C17  C  CH1   0   0.040    0.3116   1.1088   1.0128
 GR5  O18  O  OH1   0  -0.656    0.7362   1.8892   2.1091
 GR5  C19  C  CH1   0  -0.107    1.2504  -0.0764   0.7513
 GR5  N20  N  NH1   0  -0.664    2.5911   0.4244   0.5652
 GR5  C21  C  C     0   0.765    3.4470  -0.1009  -0.3378
 GR5  O22  O  O     0  -0.504    3.1423  -0.8369  -1.2515
 GR5  O23  O  O2    0  -0.494    4.6897   0.3278  -0.0962
 GR5  C32  C  CH2   0  -0.555    1.2134  -1.1482   1.8581
 GR5  C33  C  CR16  0  -0.483    3.4871  -2.1978   1.9997
 GR5  C34  C  CR6   0   0.561    4.3761  -3.1793   1.6083
 GR5  C35  C  CR16  0  -0.572    4.0149  -4.2389   0.7996
 GR5  C36  C  CR6   0   0.559    2.6964  -4.2793   0.3871
 GR5  C37  C  CR16  0  -0.462    1.7701  -3.3202   0.7409
 GR5  C38  C  CR6   0   0.168    2.1711  -2.2624   1.5510
 GR5  F62  F  F     0  -0.312    2.3085  -5.2965  -0.3951
 GR5  C24  C  CH1   0   0.056    5.7417  -0.1285  -0.9364
 GR5  C25  C  CR16  0  -0.274    7.0859   0.0669  -0.2300
 GR5  C26  C  C     0  -0.333    8.0709  -0.0956  -1.4034
 GR5  C27  C  C     0   0.303    9.3057   0.8182  -1.4591
 GR5  O28  O  O     0  -0.500    9.4515   1.1574  -2.7978
 GR5  C29  C  CH2   0  -0.169    8.1504   1.3377  -3.3471
 GR5  C30  C  CR15  0  -0.291    7.2924   0.2526  -2.6995
 GR5  C31  C  CH2   0  -0.468    5.8836   0.6349  -2.2498
 GR5  C41  C  C     0  -0.448    7.2035   1.4132   0.4871
 GR5  C42  C  C     0  -0.198    8.6542   1.8317   0.5651
 GR5  O43  O  O     0  -0.492    9.1646   2.0136  -0.7389
 GR5  H1   H  HNH1  0   0.414  -10.4558  -0.4424  -0.4506
 GR5  H2   H  HCH1  0   0.273   -9.7967  -3.1185  -0.3535
 GR5  H3   H  HCH2  0   0.262  -11.9182  -3.4989  -1.6003
 GR5  H4   H  HCH2  0   0.262  -11.9065  -1.7700  -2.1761
 GR5  H5   H  HCH2  0   0.259   -9.6873  -2.1225  -3.2788
 GR5  H6   H  HCH2  0   0.258   -9.6705  -3.8606  -2.7311
 GR5  H7   H  HCR6  0   0.297   -5.5106   2.6131  -0.1636
 GR5  H8   H  HCR6  0   0.280   -2.9323  -0.6178  -1.3866
 GR5  H9   H  HCR6  0   0.271   -4.8651  -2.1117  -1.6128
 GR5  H10  H  HCH2  0   0.253   -1.5696   2.9834   2.6036
 GR5  H11  H  HCH2  0   0.259   -3.1094   3.3545   1.8775
 GR5  H12  H  HCH1  0   0.227   -2.5318   0.9447   3.6534
 GR5  H13  H  HCH3  0   0.219   -4.0987   3.5113   4.1639
 GR5  H14  H  HCH3  0   0.235   -3.9304   2.1608   5.2828
 GR5  H15  H  HCH3  0   0.229   -2.5182   3.1166   4.8394
 GR5  H16  H  HCH3  0   0.215   -5.1702   1.8552   2.4115
 GR5  H17  H  HCH3  0   0.233   -4.3127   0.3659   2.0188
 GR5  H18  H  HCH3  0   0.235   -4.9899   0.5924   3.6254
 GR5  H19  H  HCH2  0   0.269   -1.3211   0.1917   2.1126
 GR5  H20  H  HCH2  0   0.275   -1.3522  -0.1171   0.4072
 GR5  H21  H  HCH1  0   0.261    0.3896   1.7621   0.1416
 GR5  H22  H  HOH1  0   0.448    0.5573   1.4169   2.9294
 GR5  H23  H  HCH1  0   0.275    0.9366  -0.5340  -0.1888
 GR5  H24  H  HNH1  0   0.391    2.9824   0.9669   1.3209
 GR5  H25  H  HCH2  0   0.259    1.4735  -0.7016   2.8216
 GR5  H26  H  HCH2  0   0.277    0.2003  -1.5458   1.9485
 GR5  H27  H  HCR6  0   0.278    3.8191  -1.3895   2.6384
 GR5  H28  H  HCR6  0   0.300    4.7266  -4.9996   0.5073
 GR5  H29  H  HCR6  0   0.273    0.7521  -3.3862   0.3777
 GR5  H30  H  HCH1  0   0.251    5.6046  -1.1935  -1.1495
 GR5  H31  H  HCR6  0   0.254    7.2477  -0.7254   0.5052
 GR5  H32  H  H     0   0.274    8.4193  -1.1288  -1.4421
 GR5  H33  H  H     0   0.224   10.2201   0.3014  -1.1385
 GR5  H34  H  HCH2  0   0.211    7.7631   2.3382  -3.1194
 GR5  H35  H  HCH2  0   0.235    8.2294   1.2442  -4.4299
 GR5  H36  H  HCR5  0   0.265    7.2494  -0.6220  -3.3505
 GR5  H37  H  HCH2  0   0.255    5.1158   0.3693  -2.9758
 GR5  H38  H  HCH2  0   0.235    5.8044   1.7109  -2.0685
 GR5  H39  H  H     0   0.231    6.6504   2.2016  -0.0314
 GR5  H40  H  H     0   0.243    6.7826   1.3393   1.4912
 GR5  H41  H  H     0   0.242    8.7617   2.7858   1.0829
 GR5  H42  H  H     0   0.204    9.2464   1.0917   1.1229
 GR5  F61  F  F     0  -0.311    5.6471  -3.1048   2.0284

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
 GR5  F62  C36  single    1.341  0.020  1.341
 GR5  C35  C36  aromatic  1.382  0.020  1.382
 GR5  C35  C34  aromatic  1.381  0.020  1.381
 GR5  C36  C37  aromatic  1.380  0.020  1.380
 GR5  F61  C34  single    1.341  0.020  1.341
 GR5  C34  C33  aromatic  1.381  0.020  1.381
 GR5  C37  C38  aromatic  1.391  0.020  1.391
 GR5  C7   C6   aromatic  1.381  0.020  1.381
 GR5  C7   C2   aromatic  1.395  0.020  1.395
 GR5  N52  C2   aromatic  1.365  0.020  1.365
 GR5  N52  C53  aromatic  1.297  0.020  1.297
 GR5  C6   C5   aromatic  1.397  0.020  1.397
 GR5  C33  C38  aromatic  1.392  0.020  1.392
 GR5  C38  C32  single    1.501  0.020  1.501
 GR5  C2   C3   aromatic  1.408  0.020  1.408
 GR5  O9   S8   double    1.457  0.020  1.457
 GR5  N54  C53  single    1.335  0.020  1.335
 GR5  N54  C55  single    1.427  0.020  1.427
 GR5  C53  S51  aromatic  1.766  0.020  1.766
 GR5  C57  C55  single    1.495  0.020  1.495
 GR5  C57  C56  single    1.498  0.020  1.498
 GR5  C5   C4   aromatic  1.389  0.020  1.389
 GR5  C5   S8   single    1.767  0.020  1.767
 GR5  C55  C56  single    1.494  0.020  1.494
 GR5  C3   S51  aromatic  1.738  0.020  1.738
 GR5  C3   C4   aromatic  1.380  0.020  1.380
 GR5  C32  C19  single    1.541  0.020  1.541
 GR5  S8   O10  double    1.455  0.020  1.455
 GR5  S8   N11  single    1.641  0.020  1.641
 GR5  C41  C42  single    1.512  0.020  1.512
 GR5  C41  C25  single    1.530  0.020  1.530
 GR5  C19  N20  single    1.443  0.020  1.443
 GR5  C19  C17  single    1.534  0.020  1.534
 GR5  C42  O43  single    1.412  0.020  1.412
 GR5  O22  C21  double    1.212  0.020  1.212
 GR5  N11  C16  single    1.455  0.020  1.455
 GR5  N11  C12  single    1.462  0.020  1.462
 GR5  C16  C17  single    1.528  0.020  1.528
 GR5  C25  C24  single    1.531  0.020  1.531
 GR5  C25  C26  single    1.541  0.020  1.541
 GR5  C21  N20  single    1.351  0.020  1.351
 GR5  C21  O23  single    1.336  0.020  1.336
 GR5  C24  O23  single    1.422  0.020  1.422
 GR5  C24  C31  single    1.526  0.020  1.526
 GR5  C17  O18  single    1.411  0.020  1.411
 GR5  C12  C13  single    1.528  0.020  1.528
 GR5  O43  C27  single    1.403  0.020  1.403
 GR5  C26  C27  single    1.537  0.020  1.537
 GR5  C26  C30  single    1.552  0.020  1.552
 GR5  C31  C30  single    1.528  0.020  1.528
 GR5  C27  O28  single    1.389  0.020  1.389
 GR5  C14  C13  single    1.526  0.020  1.526
 GR5  C13  C15  single    1.522  0.020  1.522
 GR5  C30  C29  single    1.527  0.020  1.527
 GR5  O28  C29  single    1.424  0.020  1.424
 GR5  N54  H1   single    0.860  0.020  1.020
 GR5  C55  H2   single    0.970  0.020  1.090
 GR5  C56  H3   single    0.970  0.020  1.090
 GR5  C56  H4   single    0.970  0.020  1.090
 GR5  C57  H5   single    0.970  0.020  1.090
 GR5  C57  H6   single    0.970  0.020  1.090
 GR5  C4   H7   single    0.930  0.020  1.080
 GR5  C6   H8   single    0.930  0.020  1.080
 GR5  C7   H9   single    0.930  0.020  1.080
 GR5  C12  H10  single    0.970  0.020  1.090
 GR5  C12  H11  single    0.970  0.020  1.090
 GR5  C13  H12  single    0.970  0.020  1.090
 GR5  C14  H13  single    0.970  0.020  1.090
 GR5  C14  H14  single    0.970  0.020  1.090
 GR5  C14  H15  single    0.970  0.020  1.090
 GR5  C15  H16  single    0.970  0.020  1.090
 GR5  C15  H17  single    0.970  0.020  1.090
 GR5  C15  H18  single    0.970  0.020  1.090
 GR5  C16  H19  single    0.970  0.020  1.090
 GR5  C16  H20  single    0.970  0.020  1.090
 GR5  C17  H21  single    0.970  0.020  1.090
 GR5  O18  H22  single    0.850  0.020  0.980
 GR5  C19  H23  single    0.970  0.020  1.090
 GR5  N20  H24  single    0.890  0.020  1.040
 GR5  C32  H25  single    0.970  0.020  1.090
 GR5  C32  H26  single    0.970  0.020  1.090
 GR5  C33  H27  single    0.930  0.020  1.080
 GR5  C35  H28  single    0.930  0.020  1.080
 GR5  C37  H29  single    0.930  0.020  1.080
 GR5  C24  H30  single    0.970  0.020  1.090
 GR5  C25  H31  single    0.970  0.020  1.090
 GR5  C26  H32  single    0.970  0.020  1.090
 GR5  C27  H33  single    0.970  0.020  1.090
 GR5  C29  H34  single    0.970  0.020  1.090
 GR5  C29  H35  single    0.970  0.020  1.090
 GR5  C30  H36  single    0.970  0.020  1.090
 GR5  C31  H37  single    0.970  0.020  1.090
 GR5  C31  H38  single    0.970  0.020  1.090
 GR5  C41  H39  single    0.970  0.020  1.090
 GR5  C41  H40  single    0.970  0.020  1.090
 GR5  C42  H41  single    0.970  0.020  1.090
 GR5  C42  H42  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
 GR5  C3   S51  C53   88.29  3.000
 GR5  C2   N52  C53  110.80  3.000
 GR5  N54  C53  N52  124.76  3.000
 GR5  N54  C53  S51  119.38  3.000
 GR5  N52  C53  S51  115.86  3.000
 GR5  H1   N54  C55  118.29  3.000
 GR5  H1   N54  C53  119.10  3.000
 GR5  C55  N54  C53  121.82  3.000
 GR5  H2   C55  C57  117.30  3.000
 GR5  H2   C55  C56  117.39  3.000
 GR5  C57  C55  C56   60.16  3.000
 GR5  H2   C55  N54  115.07  3.000
 GR5  C56  C55  N54  117.26  3.000
 GR5  C57  C55  N54  118.75  3.000
 GR5  H4   C56  H3   114.66  3.000
 GR5  H4   C56  C57  117.67  3.000
 GR5  H3   C56  C57  118.88  3.000
 GR5  H4   C56  C55  117.61  3.000
 GR5  H3   C56  C55  117.33  3.000
 GR5  C57  C56  C55   59.95  3.000
 GR5  H6   C57  H5   114.75  3.000
 GR5  H6   C57  C56  118.85  3.000
 GR5  H5   C57  C56  117.67  3.000
 GR5  H6   C57  C55  117.61  3.000
 GR5  H5   C57  C55  117.24  3.000
 GR5  C56  C57  C55   59.90  3.000
 GR5  C7   C2   C3   118.69  3.000
 GR5  C3   C2   N52  115.87  3.000
 GR5  C7   C2   N52  125.44  3.000
 GR5  C4   C3   C2   122.53  3.000
 GR5  C4   C3   S51  128.29  3.000
 GR5  C2   C3   S51  109.18  3.000
 GR5  H7   C4   C5   121.65  3.000
 GR5  H7   C4   C3   121.03  3.000
 GR5  C5   C4   C3   117.32  3.000
 GR5  S8   C5   C6   119.21  3.000
 GR5  S8   C5   C4   119.21  3.000
 GR5  C6   C5   C4   121.53  3.000
 GR5  H8   C6   C7   118.98  3.000
 GR5  H8   C6   C5   120.67  3.000
 GR5  C7   C6   C5   120.34  3.000
 GR5  H9   C7   C6   120.44  3.000
 GR5  H9   C7   C2   119.99  3.000
 GR5  C6   C7   C2   119.57  3.000
 GR5  N11  S8   O10  108.01  3.000
 GR5  N11  S8   O9   107.13  3.000
 GR5  O10  S8   O9   119.65  3.000
 GR5  N11  S8   C5   107.20  3.000
 GR5  O10  S8   C5   107.51  3.000
 GR5  O9   S8   C5   106.76  3.000
 GR5  C16  N11  C12  119.44  3.000
 GR5  C12  N11  S8   121.98  3.000
 GR5  C16  N11  S8   118.56  3.000
 GR5  H11  C12  H10  105.97  3.000
 GR5  H11  C12  C13  108.86  3.000
 GR5  H10  C12  C13  109.38  3.000
 GR5  H11  C12  N11  108.58  3.000
 GR5  H10  C12  N11  108.23  3.000
 GR5  C13  C12  N11  115.41  3.000
 GR5  H12  C13  C15  108.13  3.000
 GR5  H12  C13  C14  107.20  3.000
 GR5  C15  C13  C14  111.16  3.000
 GR5  H12  C13  C12  109.34  3.000
 GR5  C15  C13  C12  112.74  3.000
 GR5  C14  C13  C12  108.11  3.000
 GR5  H15  C14  H14  107.73  3.000
 GR5  H15  C14  H13  107.70  3.000
 GR5  H14  C14  H13  107.63  3.000
 GR5  H15  C14  C13  111.63  3.000
 GR5  H14  C14  C13  110.84  3.000
 GR5  H13  C14  C13  111.14  3.000
 GR5  H18  C15  H17  107.39  3.000
 GR5  H18  C15  H16  107.53  3.000
 GR5  H17  C15  H16  107.72  3.000
 GR5  H18  C15  C13  110.60  3.000
 GR5  H17  C15  C13  112.31  3.000
 GR5  H16  C15  C13  111.08  3.000
 GR5  H20  C16  H19  105.06  3.000
 GR5  H20  C16  C17  109.48  3.000
 GR5  H19  C16  C17  110.82  3.000
 GR5  H20  C16  N11  110.46  3.000
 GR5  H19  C16  N11  107.34  3.000
 GR5  C17  C16  N11  113.34  3.000
 GR5  H21  C17  C19  106.41  3.000
 GR5  H21  C17  O18  105.52  3.000
 GR5  C19  C17  O18  112.05  3.000
 GR5  H21  C17  C16  108.10  3.000
 GR5  O18  C17  C16  112.49  3.000
 GR5  C19  C17  C16  111.80  3.000
 GR5  H22  O18  C17  109.55  3.000
 GR5  H23  C19  C32  108.67  3.000
 GR5  H23  C19  N20  107.54  3.000
 GR5  C32  C19  N20  110.87  3.000
 GR5  H23  C19  C17  107.14  3.000
 GR5  N20  C19  C17  108.80  3.000
 GR5  C32  C19  C17  113.59  3.000
 GR5  H24  N20  C21  117.65  3.000
 GR5  H24  N20  C19  116.75  3.000
 GR5  C21  N20  C19  122.68  3.000
 GR5  O23  C21  O22  124.39  3.000
 GR5  O23  C21  N20  110.10  3.000
 GR5  O22  C21  N20  125.50  3.000
 GR5  C24  O23  C21  118.57  3.000
 GR5  H26  C32  H25  107.25  3.000
 GR5  H26  C32  C38  109.79  3.000
 GR5  H25  C32  C38  109.37  3.000
 GR5  H26  C32  C19  109.56  3.000
 GR5  H25  C32  C19  110.07  3.000
 GR5  C38  C32  C19  110.73  3.000
 GR5  H27  C33  C38  120.99  3.000
 GR5  H27  C33  C34  120.04  3.000
 GR5  C38  C33  C34  118.97  3.000
 GR5  F61  C34  C35  118.30  3.000
 GR5  F61  C34  C33  118.81  3.000
 GR5  C35  C34  C33  122.89  3.000
 GR5  H28  C35  C36  121.76  3.000
 GR5  H28  C35  C34  121.71  3.000
 GR5  C36  C35  C34  116.53  3.000
 GR5  F62  C36  C37  118.88  3.000
 GR5  C37  C36  C35  122.93  3.000
 GR5  F62  C36  C35  118.19  3.000
 GR5  H29  C37  C38  120.83  3.000
 GR5  H29  C37  C36  120.19  3.000
 GR5  C38  C37  C36  118.97  3.000
 GR5  C37  C38  C33  119.70  3.000
 GR5  C33  C38  C32  120.19  3.000
 GR5  C37  C38  C32  119.97  3.000
 GR5  H30  C24  C31  109.32  3.000
 GR5  H30  C24  C25  108.90  3.000
 GR5  C31  C24  C25  104.58  3.000
 GR5  H30  C24  O23  109.55  3.000
 GR5  C31  C24  O23  114.65  3.000
 GR5  C25  C24  O23  109.64  3.000
 GR5  H31  C25  C41  108.14  3.000
 GR5  H31  C25  C26  109.95  3.000
 GR5  C41  C25  C26  113.62  3.000
 GR5  H31  C25  C24  110.35  3.000
 GR5  C26  C25  C24  101.33  3.000
 GR5  C41  C25  C24  113.33  3.000
 GR5  H32  C26  C30  110.06  3.000
 GR5  H32  C26  C27  107.77  3.000
 GR5  C30  C26  C27  103.85  3.000
 GR5  H32  C26  C25  109.34  3.000
 GR5  C30  C26  C25  106.97  3.000
 GR5  C27  C26  C25  118.59  3.000
 GR5  H33  C27  O43  109.57  3.000
 GR5  H33  C27  O28  107.99  3.000
 GR5  O43  C27  O28  107.30  3.000
 GR5  H33  C27  C26  112.24  3.000
 GR5  O28  C27  C26  105.34  3.000
 GR5  O43  C27  C26  114.03  3.000
 GR5  C29  O28  C27  107.87  3.000
 GR5  H35  C29  H34  108.07  3.000
 GR5  H35  C29  C30  113.65  3.000
 GR5  H34  C29  C30  111.21  3.000
 GR5  H35  C29  O28  107.83  3.000
 GR5  H34  C29  O28  110.98  3.000
 GR5  C30  C29  O28  105.06  3.000
 GR5  H36  C30  C31  109.87  3.000
 GR5  H36  C30  C29  109.80  3.000
 GR5  C31  C30  C29  117.72  3.000
 GR5  H36  C30  C26  109.78  3.000
 GR5  C29  C30  C26  103.40  3.000
 GR5  C31  C30  C26  105.84  3.000
 GR5  H38  C31  H37  107.41  3.000
 GR5  H38  C31  C30  111.20  3.000
 GR5  H37  C31  C30  113.12  3.000
 GR5  H38  C31  C24  110.04  3.000
 GR5  H37  C31  C24  112.71  3.000
 GR5  C30  C31  C24  102.36  3.000
 GR5  H40  C41  H39  106.86  3.000
 GR5  H40  C41  C42  109.96  3.000
 GR5  H39  C41  C42  108.06  3.000
 GR5  H40  C41  C25  110.00  3.000
 GR5  H39  C41  C25  111.92  3.000
 GR5  C42  C41  C25  109.97  3.000
 GR5  H42  C42  H41  107.14  3.000
 GR5  H42  C42  O43  111.12  3.000
 GR5  H41  C42  O43  106.86  3.000
 GR5  H42  C42  C41  110.89  3.000
 GR5  H41  C42  C41  111.17  3.000
 GR5  O43  C42  C41  109.56  3.000
 GR5  C42  O43  C27  113.63  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
 GR5  CONST_01  C2   N52  C53  S51     0.00   0.0  0
 GR5  CONST_02  C7   C2   C3   S51   180.00   0.0  0
 GR5  CONST_03  N52  C2   C3   S51     0.00   0.0  0
 GR5  CONST_04  C5   C4   C3   S51   180.00   0.0  0
 GR5  CONST_05  C6   C7   C2   N52   180.00   0.0  0
 GR5  CONST_06  C4   C3   C2   N52   180.00   0.0  0
 GR5  CONST_07  C3   S51  C53  N52     0.00   0.0  0
 GR5  CONST_08  C7   C2   N52  C53   180.00   0.0  0
 GR5  CONST_09  C3   C2   N52  C53     0.00   0.0  0
 GR5  CONST_10  C2   C3   S51  C53     0.00   0.0  0
 GR5  CONST_11  C4   C3   S51  C53   180.00   0.0  0
 GR5  CONST_12  C5   C6   C7   C2      0.00   0.0  0
 GR5  CONST_13  C5   C4   C3   C2      0.00   0.0  0
 GR5  CONST_14  C6   C7   C2   C3      0.00   0.0  0
 GR5  CONST_15  C6   C5   C4   C3      0.00   0.0  0
 GR5  CONST_16  C7   C6   C5   C4      0.00   0.0  0
 GR5  CONST_17  C7   C2   C3   C4      0.00   0.0  0
 GR5  CONST_18  C36  C35  C34  C33     0.00   0.0  0
 GR5  CONST_19  C36  C37  C38  C33     0.00   0.0  0
 GR5  CONST_20  C37  C36  C35  C34     0.00   0.0  0
 GR5  CONST_21  C37  C38  C33  C34     0.00   0.0  0
 GR5  CONST_22  C38  C37  C36  C35     0.00   0.0  0
 GR5  CONST_23  C38  C33  C34  C35     0.00   0.0  0
 GR5  CONST_24  C2   N52  C53  N54   180.00   0.0  0
 GR5  CONST_25  C3   S51  C53  N54   180.00   0.0  0
 GR5  CONST_26  S8   C5   C4   C3    180.00   0.0  0
 GR5  CONST_27  S8   C5   C6   C7    180.00   0.0  0
 GR5  CONST_28  C36  C37  C38  C32   180.00   0.0  0
 GR5  CONST_29  C34  C33  C38  C32   180.00   0.0  0
 GR5  CONST_30  F62  C36  C35  C34   180.00   0.0  0
 GR5  CONST_31  F61  C34  C35  C36   180.00   0.0  0
 GR5  CONST_32  F62  C36  C37  C38   180.00   0.0  0
 GR5  CONST_33  F61  C34  C33  C38   180.00   0.0  0
 GR5  CONST_34  C55  N54  C53  S51   180.00   0.0  0
 GR5  CONST_35  C55  N54  C53  N52     0.00   0.0  0
 GR5  CONST_36  H7   C4   C3   S51     0.00   0.0  0
 GR5  CONST_37  H9   C7   C2   N52     0.00   0.0  0
 GR5  CONST_38  H8   C6   C7   C2    180.00   0.0  0
 GR5  CONST_39  H28  C35  C34  C33   180.00   0.0  0
 GR5  CONST_40  H29  C37  C38  C33   180.00   0.0  0
 GR5  CONST_41  H27  C33  C34  C35   180.00   0.0  0
 GR5  CONST_42  H1   N54  C53  S51     0.00   0.0  0
 GR5  Var_01    O43  C42  C41  C25    62.71  30.0  1
 GR5  Var_02    C41  C42  O43  C27   -69.66  30.0  1
 GR5  Var_03    C30  C29  O28  C27   -38.33  30.0  1
 GR5  Var_04    C57  C55  N54  C53   -75.39  30.0  3
 GR5  Var_05    C56  C57  C55  N54  -106.71  30.0  1
 GR5  Var_06    H3   C56  C57  C55  -106.66  30.0  1
 GR5  Var_07    O9   S8   C5   C4   -149.36  30.0  2
 GR5  Var_08    C37  C38  C32  C19   -85.80  30.0  3
 GR5  Var_09    C16  N11  S8   C5     87.25  30.0  3
 GR5  Var_10    C17  C16  N11  S8     91.01  30.0  3
 GR5  Var_11    C13  C12  N11  S8    118.48  30.0  3
 GR5  Var_12    C14  C13  C12  N11   177.48  30.0  3
 GR5  Var_13    O22  C21  N20  C19    15.36  30.0  1
 GR5  Var_14    H13  C14  C13  C12    62.12  30.0  3
 GR5  Var_15    H16  C15  C13  C12   -57.91  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
 GR5  chir_02  C17  C19  C16  O18  negativ
 GR5  chir_03  C19  N20  C32  C17  negativ
 GR5  chir_04  C24  O23  C31  C25  negativ
 GR5  chir_05  C25  C41  C24  C26  negativ
 GR5  chir_06  C26  C25  C27  C30  positiv
 GR5  chir_07  C27  O43  O28  C26  positiv
 GR5  chir_08  C30  C29  C31  C26  positiv
 GR5  chir_09  C55  N54  C57  C56  both

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
 GR5  plan-1  C32  0.020
 GR5  plan-1  C33  0.020
 GR5  plan-1  C34  0.020
 GR5  plan-1  C35  0.020
 GR5  plan-1  C36  0.020
 GR5  plan-1  C37  0.020
 GR5  plan-1  C38  0.020
 GR5  plan-1  F62  0.020
 GR5  plan-1  H27  0.020
 GR5  plan-1  H28  0.020
 GR5  plan-1  H29  0.020
 GR5  plan-1  F61  0.020
 GR5  plan-2  S51  0.020
 GR5  plan-2  N52  0.020
 GR5  plan-2  C53  0.020
 GR5  plan-2  N54  0.020
 GR5  plan-2  C2   0.020
 GR5  plan-2  C3   0.020
 GR5  plan-2  C4   0.020
 GR5  plan-2  C5   0.020
 GR5  plan-2  C6   0.020
 GR5  plan-2  C7   0.020
 GR5  plan-2  S8   0.020
 GR5  plan-2  H7   0.020
 GR5  plan-2  H8   0.020
 GR5  plan-2  H9   0.020
 GR5  plan-3  C53  0.020
 GR5  plan-3  N54  0.020
 GR5  plan-3  C55  0.020
 GR5  plan-3  H1   0.020
 GR5  plan-4  N20  0.020
 GR5  plan-4  C21  0.020
 GR5  plan-4  O22  0.020
 GR5  plan-4  O23  0.020

