# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 24 01:45:09 2020
#   Inital geometry file: a 207 line input string
#   Ligand name: (2aS,4R,4aS,7aS,7bS)-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
 GR8  GR8  '(2aS,4R,4aS,7aS,7bS)-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  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GR8
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
 GR8  S51  S  S2    0   0.203    8.3169  -1.5177  -0.7988
 GR8  N52  N  N     0  -0.463    8.2604   1.0829  -0.6313
 GR8  C53  C  CR5   0   0.315    9.0689   0.0680  -0.6146
 GR8  N54  N  NH1   0  -0.660   10.3948   0.1564  -0.4811
 GR8  C55  C  CH1   0  -0.090   11.0391   1.4117  -0.2643
 GR8  C56  C  CH2   0  -0.511   12.3991   1.5942  -0.8510
 GR8  C57  C  CH2   0  -0.479   11.2296   2.3308  -1.4279
 GR8  C2   C  CR56  0   0.387    6.9695   0.6718  -0.7929
 GR8  C3   C  CR56  0  -0.241    6.7771  -0.7181  -0.9020
 GR8  C4   C  CR16  0  -0.275    5.5267  -1.2827  -1.0661
 GR8  C5   C  CR6   0  -0.198    4.4416  -0.4187  -1.1098
 GR8  C6   C  CR16  0  -0.227    4.5995   0.9655  -1.0075
 GR8  C7   C  CR16  0  -0.314    5.8561   1.5124  -0.8535
 GR8  S8   S  S     0   1.366    2.8052  -1.0713  -1.2219
 GR8  O9   O  OS    0  -0.656    2.0002  -0.1718  -2.0377
 GR8  O10  O  OS    0  -0.651    2.9185  -2.4673  -1.6228
 GR8  N11  N  N     0  -0.599    2.2272  -0.9727   0.3112
 GR8  C12  C  CH2   0  -0.256    2.7475  -1.9171   1.2987
 GR8  C13  C  CH1   0  -0.274    3.1169  -1.2779   2.6359
 GR8  C14  C  CH3   0  -0.651    3.7116  -2.3559   3.5370
 GR8  C15  C  CH3   0  -0.647    4.0798  -0.1104   2.4663
 GR8  C16  C  CH2   0  -0.335    1.0561  -0.1623   0.5970
 GR8  C17  C  CH1   0   0.025   -0.2744  -0.8689   0.3466
 GR8  O18  O  OH1   0  -0.655   -0.4763  -1.9675   1.2073
 GR8  C19  C  CH1   0  -0.099   -1.4485   0.1202   0.3882
 GR8  N20  N  NH1   0  -0.665   -2.6681  -0.5808   0.0698
 GR8  C21  C  C     0   0.765   -3.6303  -0.0650  -0.7221
 GR8  O22  O  O     0  -0.507   -3.5252   0.9383  -1.3946
 GR8  O23  O  O2    0  -0.496   -4.7216  -0.8371  -0.6830
 GR8  C24  C  CH1   0   0.060   -5.8645  -0.4339  -1.4260
 GR8  C25  C  CR16  0  -0.277   -6.8546  -1.5988  -1.5204
 GR8  C26  C  CR16  0  -0.332   -8.1317  -0.8738  -1.9852
 GR8  C27  C  CR16  0   0.302   -9.4831  -1.3150  -1.4034
 GR8  O28  O  O2    0  -0.500  -10.1950  -0.1406  -1.1976
 GR8  C29  C  CH2   0  -0.169   -9.2792   0.8480  -0.7382
 GR8  C30  C  CH1   0  -0.290   -8.0000   0.6046  -1.5360
 GR8  C31  C  CH2   0  -0.469   -6.6697   0.6976  -0.7918
 GR8  C41  C  C     0  -0.448   -7.0255  -2.3502  -0.1987
 GR8  C42  C  C     0  -0.198   -8.4001  -2.9765  -0.1296
 GR8  O43  O  O     0  -0.492   -9.3868  -1.9661  -0.1642
 GR8  C32  C  CH2   0  -0.563   -1.5724   0.8535   1.7374
 GR8  C33  C  CR16  0  -0.463   -2.5399   3.0928   1.1819
 GR8  C34  C  CR6   0   0.558   -3.6189   3.9489   1.1165
 GR8  C35  C  CR16  0  -0.569   -4.8781   3.6063   1.5723
 GR8  C36  C  CR6   0   0.563   -5.0146   2.3444   2.1149
 GR8  C37  C  CR16  0  -0.479   -3.9678   1.4476   2.2041
 GR8  C38  C  CR6   0   0.175   -2.7163   1.8244   1.7274
 GR8  F62  F  F     0  -0.313   -6.2205   1.9760   2.5713
 GR8  H1   H  HNH1  0   0.414   10.9275  -0.6852  -0.3292
 GR8  H2   H  HCH1  0   0.273   10.8418   1.8666   0.7016
 GR8  H3   H  HCH2  0   0.263   13.1244   2.1425  -0.2652
 GR8  H4   H  HCH2  0   0.262   12.8127   0.7758  -1.4267
 GR8  H5   H  HCH2  0   0.259   10.8535   2.0022  -2.3879
 GR8  H6   H  HCH2  0   0.259   11.1406   3.3935  -1.2457
 GR8  H7   H  HCR6  0   0.296    5.4020  -2.3531  -1.1563
 GR8  H8   H  HCR6  0   0.280    3.7401   1.6214  -1.0469
 GR8  H9   H  HCR6  0   0.271    5.9845   2.5839  -0.7800
 GR8  H10  H  HCH2  0   0.258    2.0344  -2.7295   1.4540
 GR8  H11  H  HCH2  0   0.247    3.6520  -2.3780   0.8951
 GR8  H12  H  HCH1  0   0.227    2.2063  -0.9141   3.1246
 GR8  H13  H  HCH3  0   0.219    4.6536  -2.7308   3.1293
 GR8  H14  H  HCH3  0   0.236    3.9160  -1.9591   4.5317
 GR8  H15  H  HCH3  0   0.230    3.0357  -3.2052   3.6496
 GR8  H16  H  HCH3  0   0.236    3.6511   0.6955   1.8708
 GR8  H17  H  HCH3  0   0.233    4.3548   0.3047   3.4370
 GR8  H18  H  HCH3  0   0.215    4.9990  -0.4307   1.9701
 GR8  H19  H  HCH2  0   0.266    1.1325   0.1564   1.6393
 GR8  H20  H  HCH2  0   0.279    1.0923   0.7548   0.0088
 GR8  H21  H  HCH1  0   0.257   -0.2560  -1.2890  -0.6627
 GR8  H22  H  HOH1  0   0.449   -0.4103  -1.6759   2.1232
 GR8  H23  H  HCH1  0   0.276   -1.2794   0.8598  -0.3966
 GR8  H24  H  HNH1  0   0.392   -2.8876  -1.4016   0.6137
 GR8  H25  H  HCH1  0   0.251   -5.5624  -0.1399  -2.4365
 GR8  H26  H  HCR6  0   0.257   -6.5374  -2.3163  -2.2808
 GR8  H27  H  HCR6  0   0.274   -8.2018  -0.9298  -3.0726
 GR8  H28  H  HCR6  0   0.225  -10.0536  -1.9393  -2.1040
 GR8  H29  H  HCH2  0   0.236   -9.7255   1.8259  -0.9169
 GR8  H30  H  HCH2  0   0.209   -9.1014   0.7469   0.3391
 GR8  H31  H  HCH1  0   0.265   -7.9821   1.2561  -2.4112
 GR8  H32  H  HCH2  0   0.229   -6.8059   0.5104   0.2772
 GR8  H33  H  HCH2  0   0.256   -6.1863   1.6681  -0.8945
 GR8  H34  H  H     0   0.244   -6.2601  -3.1223  -0.1036
 GR8  H35  H  H     0   0.228   -6.9111  -1.6859   0.6622
 GR8  H36  H  H     0   0.204   -8.5433  -3.6989  -0.9463
 GR8  H37  H  H     0   0.242   -8.5367  -3.5193   0.8068
 GR8  H38  H  HCH2  0   0.261   -1.7138   0.1274   2.5426
 GR8  H39  H  HCH2  0   0.278   -0.6438   1.3877   1.9496
 GR8  H40  H  HCR6  0   0.274   -1.5740   3.4059   0.8061
 GR8  H41  H  HCR6  0   0.300   -5.7110   4.2939   1.5125
 GR8  H42  H  HCR6  0   0.276   -4.1265   0.4707   2.6425
 GR8  F61  F  F     0  -0.311   -3.4468   5.1692   0.5890

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
 GR8  C41  C42  single    1.512  0.020  1.512
 GR8  C41  C25  single    1.530  0.020  1.530
 GR8  C15  C13  single    1.523  0.020  1.523
 GR8  C42  O43  single    1.413  0.020  1.413
 GR8  C14  C13  single    1.526  0.020  1.526
 GR8  C25  C26  single    1.540  0.020  1.540
 GR8  C25  C24  single    1.532  0.020  1.532
 GR8  O43  C27  single    1.403  0.020  1.403
 GR8  C13  C12  single    1.527  0.020  1.527
 GR8  C26  C27  single    1.536  0.020  1.536
 GR8  C26  C30  single    1.551  0.020  1.551
 GR8  C24  O23  single    1.422  0.020  1.422
 GR8  C24  C31  single    1.527  0.020  1.527
 GR8  C27  O28  single    1.389  0.020  1.389
 GR8  O23  C21  single    1.337  0.020  1.337
 GR8  O22  C21  double    1.212  0.020  1.212
 GR8  C12  N11  single    1.462  0.020  1.462
 GR8  C31  C30  single    1.527  0.020  1.527
 GR8  C21  N20  single    1.349  0.020  1.349
 GR8  C30  C29  single    1.527  0.020  1.527
 GR8  C57  C56  single    1.498  0.020  1.498
 GR8  C57  C55  single    1.495  0.020  1.495
 GR8  O28  C29  single    1.424  0.020  1.424
 GR8  O10  S8   double    1.457  0.020  1.457
 GR8  N11  S8   single    1.641  0.020  1.641
 GR8  N11  C16  single    1.453  0.020  1.453
 GR8  N20  C19  single    1.442  0.020  1.442
 GR8  S51  C3   aromatic  1.738  0.020  1.738
 GR8  S51  C53  aromatic  1.765  0.020  1.765
 GR8  C17  C19  single    1.536  0.020  1.536
 GR8  C17  C16  single    1.527  0.020  1.527
 GR8  C17  O18  single    1.410  0.020  1.410
 GR8  C4   C3   aromatic  1.382  0.020  1.382
 GR8  C4   C5   aromatic  1.388  0.020  1.388
 GR8  C56  C55  single    1.492  0.020  1.492
 GR8  S8   C5   single    1.765  0.020  1.765
 GR8  S8   O9   double    1.457  0.020  1.457
 GR8  C19  C32  single    1.541  0.020  1.541
 GR8  C55  N54  single    1.428  0.020  1.428
 GR8  C3   C2   aromatic  1.407  0.020  1.407
 GR8  C5   C6   aromatic  1.397  0.020  1.397
 GR8  C53  N54  single    1.336  0.020  1.336
 GR8  C53  N52  aromatic  1.298  0.020  1.298
 GR8  F62  C36  single    1.341  0.020  1.341
 GR8  C32  C38  single    1.500  0.020  1.500
 GR8  C2   N52  aromatic  1.364  0.020  1.364
 GR8  C2   C7   aromatic  1.396  0.020  1.396
 GR8  C37  C36  aromatic  1.381  0.020  1.381
 GR8  C37  C38  aromatic  1.391  0.020  1.391
 GR8  C36  C35  aromatic  1.380  0.020  1.380
 GR8  C38  C33  aromatic  1.392  0.020  1.392
 GR8  C6   C7   aromatic  1.379  0.020  1.379
 GR8  C35  C34  aromatic  1.382  0.020  1.382
 GR8  C33  C34  aromatic  1.379  0.020  1.379
 GR8  C34  F61  single    1.341  0.020  1.341
 GR8  N54  H1   single    0.860  0.020  1.020
 GR8  C55  H2   single    0.970  0.020  1.090
 GR8  C56  H3   single    0.970  0.020  1.090
 GR8  C56  H4   single    0.970  0.020  1.090
 GR8  C57  H5   single    0.970  0.020  1.090
 GR8  C57  H6   single    0.970  0.020  1.090
 GR8  C4   H7   single    0.930  0.020  1.080
 GR8  C6   H8   single    0.930  0.020  1.080
 GR8  C7   H9   single    0.930  0.020  1.080
 GR8  C12  H10  single    0.970  0.020  1.090
 GR8  C12  H11  single    0.970  0.020  1.090
 GR8  C13  H12  single    0.970  0.020  1.090
 GR8  C14  H13  single    0.970  0.020  1.090
 GR8  C14  H14  single    0.970  0.020  1.090
 GR8  C14  H15  single    0.970  0.020  1.090
 GR8  C15  H16  single    0.970  0.020  1.090
 GR8  C15  H17  single    0.970  0.020  1.090
 GR8  C15  H18  single    0.970  0.020  1.090
 GR8  C16  H19  single    0.970  0.020  1.090
 GR8  C16  H20  single    0.970  0.020  1.090
 GR8  C17  H21  single    0.970  0.020  1.090
 GR8  O18  H22  single    0.850  0.020  0.980
 GR8  C19  H23  single    0.970  0.020  1.090
 GR8  N20  H24  single    0.860  0.020  1.020
 GR8  C24  H25  single    0.970  0.020  1.090
 GR8  C25  H26  single    0.970  0.020  1.090
 GR8  C26  H27  single    0.970  0.020  1.090
 GR8  C27  H28  single    0.970  0.020  1.090
 GR8  C29  H29  single    0.970  0.020  1.090
 GR8  C29  H30  single    0.970  0.020  1.090
 GR8  C30  H31  single    0.970  0.020  1.090
 GR8  C31  H32  single    0.970  0.020  1.090
 GR8  C31  H33  single    0.970  0.020  1.090
 GR8  C41  H34  single    0.970  0.020  1.090
 GR8  C41  H35  single    0.970  0.020  1.090
 GR8  C42  H36  single    0.970  0.020  1.090
 GR8  C42  H37  single    0.970  0.020  1.090
 GR8  C32  H38  single    0.970  0.020  1.090
 GR8  C32  H39  single    0.970  0.020  1.090
 GR8  C33  H40  single    0.930  0.020  1.080
 GR8  C35  H41  single    0.930  0.020  1.080
 GR8  C37  H42  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
 GR8  C3   S51  C53   88.30  3.000
 GR8  C2   N52  C53  110.81  3.000
 GR8  N54  C53  N52  124.61  3.000
 GR8  N52  C53  S51  115.85  3.000
 GR8  N54  C53  S51  119.54  3.000
 GR8  H1   N54  C55  118.23  3.000
 GR8  H1   N54  C53  118.99  3.000
 GR8  C55  N54  C53  121.43  3.000
 GR8  H2   C55  C57  117.26  3.000
 GR8  H2   C55  C56  117.65  3.000
 GR8  C57  C55  C56   60.18  3.000
 GR8  H2   C55  N54  114.93  3.000
 GR8  C56  C55  N54  117.33  3.000
 GR8  C57  C55  N54  118.68  3.000
 GR8  H4   C56  H3   114.52  3.000
 GR8  H4   C56  C57  117.72  3.000
 GR8  H3   C56  C57  118.88  3.000
 GR8  H4   C56  C55  117.69  3.000
 GR8  H3   C56  C55  117.40  3.000
 GR8  C57  C56  C55   60.00  3.000
 GR8  H6   C57  H5   114.78  3.000
 GR8  H6   C57  C56  118.84  3.000
 GR8  H5   C57  C56  117.63  3.000
 GR8  H6   C57  C55  117.53  3.000
 GR8  H5   C57  C55  117.36  3.000
 GR8  C56  C57  C55   59.82  3.000
 GR8  C7   C2   C3   118.83  3.000
 GR8  C7   C2   N52  125.32  3.000
 GR8  C3   C2   N52  115.85  3.000
 GR8  C4   C3   C2   122.44  3.000
 GR8  C2   C3   S51  109.19  3.000
 GR8  C4   C3   S51  128.37  3.000
 GR8  H7   C4   C5   121.56  3.000
 GR8  H7   C4   C3   121.24  3.000
 GR8  C5   C4   C3   117.19  3.000
 GR8  S8   C5   C6   118.41  3.000
 GR8  C6   C5   C4   121.75  3.000
 GR8  S8   C5   C4   119.78  3.000
 GR8  H8   C6   C7   119.17  3.000
 GR8  H8   C6   C5   120.55  3.000
 GR8  C7   C6   C5   120.27  3.000
 GR8  H9   C7   C6   120.57  3.000
 GR8  H9   C7   C2   119.91  3.000
 GR8  C6   C7   C2   119.52  3.000
 GR8  N11  S8   O10  110.00  3.000
 GR8  N11  S8   O9   106.94  3.000
 GR8  O10  S8   O9   118.71  3.000
 GR8  O9   S8   C5   108.64  3.000
 GR8  N11  S8   C5   104.18  3.000
 GR8  O10  S8   C5   107.44  3.000
 GR8  C16  N11  C12  120.95  3.000
 GR8  C16  N11  S8   120.08  3.000
 GR8  C12  N11  S8   117.82  3.000
 GR8  H11  C12  H10  106.22  3.000
 GR8  H11  C12  C13  107.44  3.000
 GR8  H10  C12  C13  110.17  3.000
 GR8  H11  C12  N11  108.52  3.000
 GR8  H10  C12  N11  110.13  3.000
 GR8  C13  C12  N11  114.02  3.000
 GR8  H12  C13  C15  108.70  3.000
 GR8  H12  C13  C14  107.17  3.000
 GR8  C15  C13  C14  111.16  3.000
 GR8  H12  C13  C12  109.18  3.000
 GR8  C14  C13  C12  108.40  3.000
 GR8  C15  C13  C12  112.10  3.000
 GR8  H15  C14  H14  107.77  3.000
 GR8  H15  C14  H13  107.79  3.000
 GR8  H14  C14  H13  107.68  3.000
 GR8  H15  C14  C13  111.68  3.000
 GR8  H14  C14  C13  110.78  3.000
 GR8  H13  C14  C13  110.98  3.000
 GR8  H18  C15  H17  107.67  3.000
 GR8  H18  C15  H16  107.43  3.000
 GR8  H17  C15  H16  107.70  3.000
 GR8  H18  C15  C13  110.97  3.000
 GR8  H17  C15  C13  110.61  3.000
 GR8  H16  C15  C13  112.27  3.000
 GR8  H20  C16  H19  105.49  3.000
 GR8  H20  C16  C17  109.25  3.000
 GR8  H19  C16  C17  110.63  3.000
 GR8  H20  C16  N11  109.66  3.000
 GR8  H19  C16  N11  107.10  3.000
 GR8  C17  C16  N11  114.33  3.000
 GR8  H21  C17  C19  106.58  3.000
 GR8  H21  C17  O18  105.46  3.000
 GR8  C19  C17  O18  112.07  3.000
 GR8  H21  C17  C16  108.33  3.000
 GR8  O18  C17  C16  112.66  3.000
 GR8  C19  C17  C16  111.32  3.000
 GR8  H22  O18  C17  109.55  3.000
 GR8  H23  C19  C32  108.64  3.000
 GR8  H23  C19  N20  107.55  3.000
 GR8  C32  C19  N20  110.90  3.000
 GR8  H23  C19  C17  107.37  3.000
 GR8  C32  C19  C17  113.06  3.000
 GR8  N20  C19  C17  109.11  3.000
 GR8  H24  N20  C21  118.20  3.000
 GR8  H24  N20  C19  117.41  3.000
 GR8  C21  N20  C19  123.16  3.000
 GR8  O23  C21  O22  124.38  3.000
 GR8  O22  C21  N20  125.47  3.000
 GR8  O23  C21  N20  110.13  3.000
 GR8  C24  O23  C21  118.49  3.000
 GR8  H25  C24  C31  109.27  3.000
 GR8  H25  C24  C25  109.01  3.000
 GR8  C31  C24  C25  104.38  3.000
 GR8  H25  C24  O23  109.68  3.000
 GR8  C31  C24  O23  114.65  3.000
 GR8  C25  C24  O23  109.65  3.000
 GR8  H26  C25  C41  108.13  3.000
 GR8  H26  C25  C26  109.87  3.000
 GR8  C41  C25  C26  113.53  3.000
 GR8  H26  C25  C24  110.77  3.000
 GR8  C26  C25  C24  101.34  3.000
 GR8  C41  C25  C24  113.11  3.000
 GR8  H27  C26  C30  110.06  3.000
 GR8  H27  C26  C27  107.83  3.000
 GR8  C30  C26  C27  103.82  3.000
 GR8  H27  C26  C25  109.26  3.000
 GR8  C30  C26  C25  106.91  3.000
 GR8  C27  C26  C25  118.69  3.000
 GR8  H28  C27  O43  109.59  3.000
 GR8  H28  C27  O28  108.00  3.000
 GR8  O43  C27  O28  107.26  3.000
 GR8  H28  C27  C26  112.25  3.000
 GR8  O28  C27  C26  105.32  3.000
 GR8  O43  C27  C26  114.04  3.000
 GR8  C29  O28  C27  107.78  3.000
 GR8  H30  C29  H29  108.08  3.000
 GR8  H30  C29  C30  111.27  3.000
 GR8  H29  C29  C30  113.61  3.000
 GR8  H30  C29  O28  110.93  3.000
 GR8  H29  C29  O28  107.86  3.000
 GR8  C30  C29  O28  105.04  3.000
 GR8  H31  C30  C31  109.89  3.000
 GR8  H31  C30  C29  109.73  3.000
 GR8  C31  C30  C29  117.73  3.000
 GR8  H31  C30  C26  109.77  3.000
 GR8  C29  C30  C26  103.42  3.000
 GR8  C31  C30  C26  105.86  3.000
 GR8  H33  C31  H32  107.46  3.000
 GR8  H33  C31  C30  113.26  3.000
 GR8  H32  C31  C30  110.94  3.000
 GR8  H33  C31  C24  112.78  3.000
 GR8  H32  C31  C24  110.17  3.000
 GR8  C30  C31  C24  102.23  3.000
 GR8  H35  C41  H34  106.73  3.000
 GR8  H35  C41  C42  108.10  3.000
 GR8  H34  C41  C42  109.91  3.000
 GR8  H35  C41  C25  111.72  3.000
 GR8  H34  C41  C25  110.15  3.000
 GR8  C42  C41  C25  110.15  3.000
 GR8  H37  C42  H36  107.11  3.000
 GR8  H37  C42  O43  106.82  3.000
 GR8  H36  C42  O43  111.14  3.000
 GR8  H37  C42  C41  111.05  3.000
 GR8  H36  C42  C41  110.88  3.000
 GR8  O43  C42  C41  109.73  3.000
 GR8  C42  O43  C27  113.67  3.000
 GR8  H39  C32  H38  106.96  3.000
 GR8  H39  C32  C38  109.45  3.000
 GR8  H38  C32  C38  109.64  3.000
 GR8  H39  C32  C19  109.55  3.000
 GR8  H38  C32  C19  109.83  3.000
 GR8  C38  C32  C19  111.31  3.000
 GR8  H40  C33  C38  120.84  3.000
 GR8  H40  C33  C34  120.14  3.000
 GR8  C38  C33  C34  119.02  3.000
 GR8  F61  C34  C35  118.19  3.000
 GR8  F61  C34  C33  118.90  3.000
 GR8  C35  C34  C33  122.91  3.000
 GR8  H41  C35  C36  121.78  3.000
 GR8  H41  C35  C34  121.71  3.000
 GR8  C36  C35  C34  116.50  3.000
 GR8  F62  C36  C37  118.76  3.000
 GR8  C37  C36  C35  122.96  3.000
 GR8  F62  C36  C35  118.28  3.000
 GR8  H42  C37  C38  121.00  3.000
 GR8  H42  C37  C36  120.06  3.000
 GR8  C38  C37  C36  118.93  3.000
 GR8  C37  C38  C33  119.67  3.000
 GR8  C33  C38  C32  119.72  3.000
 GR8  C37  C38  C32  120.55  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
 GR8  CONST_01  C5   C4   C3   S51   180.00   0.0  0
 GR8  CONST_02  N52  C2   C3   S51     0.00   0.0  0
 GR8  CONST_03  C7   C2   C3   S51   180.00   0.0  0
 GR8  CONST_04  C2   N52  C53  S51     0.00   0.0  0
 GR8  CONST_05  C3   S51  C53  N52     0.00   0.0  0
 GR8  CONST_06  C4   C3   C2   N52   180.00   0.0  0
 GR8  CONST_07  C6   C7   C2   N52   180.00   0.0  0
 GR8  CONST_08  C4   C3   S51  C53   180.00   0.0  0
 GR8  CONST_09  C2   C3   S51  C53     0.00   0.0  0
 GR8  CONST_10  C3   C2   N52  C53     0.00   0.0  0
 GR8  CONST_11  C7   C2   N52  C53   180.00   0.0  0
 GR8  CONST_12  C5   C4   C3   C2      0.00   0.0  0
 GR8  CONST_13  C5   C6   C7   C2      0.00   0.0  0
 GR8  CONST_14  C6   C5   C4   C3      0.00   0.0  0
 GR8  CONST_15  C6   C7   C2   C3      0.00   0.0  0
 GR8  CONST_16  C7   C2   C3   C4      0.00   0.0  0
 GR8  CONST_17  C7   C6   C5   C4      0.00   0.0  0
 GR8  CONST_18  C36  C37  C38  C33     0.00   0.0  0
 GR8  CONST_19  C36  C35  C34  C33     0.00   0.0  0
 GR8  CONST_20  C37  C36  C35  C34     0.00   0.0  0
 GR8  CONST_21  C37  C38  C33  C34     0.00   0.0  0
 GR8  CONST_22  C38  C37  C36  C35     0.00   0.0  0
 GR8  CONST_23  C38  C33  C34  C35     0.00   0.0  0
 GR8  CONST_24  C3   S51  C53  N54   180.00   0.0  0
 GR8  CONST_25  C2   N52  C53  N54   180.00   0.0  0
 GR8  CONST_26  S8   C5   C4   C3    180.00   0.0  0
 GR8  CONST_27  S8   C5   C6   C7    180.00   0.0  0
 GR8  CONST_28  C36  C37  C38  C32   180.00   0.0  0
 GR8  CONST_29  C34  C33  C38  C32   180.00   0.0  0
 GR8  CONST_30  F62  C36  C35  C34   180.00   0.0  0
 GR8  CONST_31  F61  C34  C35  C36   180.00   0.0  0
 GR8  CONST_32  F62  C36  C37  C38   180.00   0.0  0
 GR8  CONST_33  F61  C34  C33  C38   180.00   0.0  0
 GR8  CONST_34  C55  N54  C53  S51   180.00   0.0  0
 GR8  CONST_35  C55  N54  C53  N52     0.00   0.0  0
 GR8  CONST_36  H7   C4   C3   S51     0.00   0.0  0
 GR8  CONST_37  H9   C7   C2   N52     0.00   0.0  0
 GR8  CONST_38  H8   C6   C7   C2    180.00   0.0  0
 GR8  CONST_39  H42  C37  C38  C33   180.00   0.0  0
 GR8  CONST_40  H41  C35  C34  C33   180.00   0.0  0
 GR8  CONST_41  H40  C33  C34  C35   180.00   0.0  0
 GR8  CONST_42  H1   N54  C53  S51     0.00   0.0  0
 GR8  Var_01    O43  C42  C41  C25   -62.30  30.0  1
 GR8  Var_02    C41  C42  O43  C27    69.23  30.0  1
 GR8  Var_03    C30  C29  O28  C27    38.38  30.0  1
 GR8  Var_04    C57  C55  N54  C53   -77.60  30.0  1
 GR8  Var_05    C56  C57  C55  N54  -106.84  30.0  1
 GR8  Var_06    H3   C56  C57  C55  -106.76  30.0  1
 GR8  Var_07    O10  S8   C5   C4    -15.60  30.0  2
 GR8  Var_08    C37  C38  C32  C19    94.20  30.0  2
 GR8  Var_09    C12  N11  S8   C5    -73.17  30.0  1
 GR8  Var_10    C13  C12  N11  S8    134.65  30.0  3
 GR8  Var_11    C17  C16  N11  S8     84.13  30.0  3
 GR8  Var_12    C15  C13  C12  N11   -53.91  30.0  1
 GR8  Var_13    O23  C21  N20  C19  -170.80  30.0  1
 GR8  Var_14    H16  C15  C13  C12    61.69  30.0  3
 GR8  Var_15    H13  C14  C13  C12    64.98  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
 GR8  chir_02  C17  C19  C16  O18  negativ
 GR8  chir_03  C19  N20  C32  C17  negativ
 GR8  chir_04  C24  O23  C31  C25  positiv
 GR8  chir_05  C25  C41  C26  C24  negativ
 GR8  chir_06  C26  C30  C27  C25  positiv
 GR8  chir_07  C27  O43  O28  C26  negativ
 GR8  chir_08  C30  C26  C31  C29  positiv
 GR8  chir_09  C55  C57  C56  N54  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
 GR8  plan-1  C32  0.020
 GR8  plan-1  C33  0.020
 GR8  plan-1  C34  0.020
 GR8  plan-1  C35  0.020
 GR8  plan-1  C36  0.020
 GR8  plan-1  C37  0.020
 GR8  plan-1  C38  0.020
 GR8  plan-1  F62  0.020
 GR8  plan-1  H40  0.020
 GR8  plan-1  H41  0.020
 GR8  plan-1  H42  0.020
 GR8  plan-1  F61  0.020
 GR8  plan-2  S51  0.020
 GR8  plan-2  N52  0.020
 GR8  plan-2  C53  0.020
 GR8  plan-2  N54  0.020
 GR8  plan-2  C2   0.020
 GR8  plan-2  C3   0.020
 GR8  plan-2  C4   0.020
 GR8  plan-2  C5   0.020
 GR8  plan-2  C6   0.020
 GR8  plan-2  C7   0.020
 GR8  plan-2  S8   0.020
 GR8  plan-2  H7   0.020
 GR8  plan-2  H8   0.020
 GR8  plan-2  H9   0.020
 GR8  plan-3  C53  0.020
 GR8  plan-3  N54  0.020
 GR8  plan-3  C55  0.020
 GR8  plan-3  H1   0.020
 GR8  plan-4  N20  0.020
 GR8  plan-4  C21  0.020
 GR8  plan-4  O22  0.020
 GR8  plan-4  O23  0.020

