# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 16:03:16 2020
#   Inital geometry file: a 236 line input string
#   Ligand name: methyl [(1S)-1-({2-[(4R)-4-benzyl-4-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-2-(4-bromobenzyl)hydrazino}carbonyl)-2,2-dimethylpropyl]carbamate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)Cc4ccc(Br)cc4)C(C)(C)C
#
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
 HI1  HI1  'methyl [(1S)-1-({2-[(4R)-4-benzyl-4-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-2-(4-bromobenzyl)hydrazino}carbonyl)-2,2-dimethylpropyl]carbamate (non-preferred name)'  ligand  92  47  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HI1
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
 HI1  C23   C   CR6   0   0.162   -5.8883   0.3674   -1.0198
 HI1  C14   C   CH2   0  -0.486   -5.8646   1.7481   -4.6421
 HI1  C24   C   CR16  0  -0.300   -4.6973   0.3260   -0.2981
 HI1  C1    C   CT    0   0.112   -5.9155   1.8323   -3.1102
 HI1  C25   C   CR16  0  -0.244   -4.7037   0.3213    1.0902
 HI1  C26   C   CR16  0  -0.273   -5.9083   0.3557    1.7800
 HI1  C27   C   CR16  0  -0.243   -7.1028   0.3905    1.0715
 HI1  C28   C   CR16  0  -0.314   -7.0902   0.3982   -0.3166
 HI1  C33   C   CR6   0   0.088   -3.2480   4.0786   -8.5164
 HI1  C34   C   CR16  0  -0.280   -2.6697   4.8978   -7.5486
 HI1  C35   C   CR16  0  -0.244   -1.3046   4.8621   -7.3075
 HI1  C36   C   CR6   0  -0.115   -0.5097   3.9924   -8.0445
 HI1  C37   C   CR16  0  -0.215   -1.0619   3.1639   -9.0073
 HI1  C38   C   CR16  0  -0.306   -2.4324   3.2139   -9.2339
 HI1  C32   C   CH2   0  -0.332   -4.7302   4.1572   -8.7776
 HI1  C7    C   CH3   0  -0.421   -9.4749   5.5817   -2.5772
 HI1  C4    C   CH2   0  -0.258   -5.5327   2.9292   -6.8254
 HI1  O3    O   O     0  -0.507   -9.1735   4.7622   -5.0956
 HI1  N1    N   NH1   0  -0.660   -8.8134   6.8960   -5.7889
 HI1  C22   C   CH2   0  -0.534   -5.8749   0.4005   -2.5200
 HI1  O6    O   OH1   0  -0.646   -7.0619   2.5173   -2.6839
 HI1  O8    O   O2    0  -0.477   -9.2351   6.4867   -3.6515
 HI1  C10   C   C     0   0.573   -4.7322   2.6304   -2.5394
 HI1  O11   O   O     0  -0.469   -4.8754   3.4974   -1.6991
 HI1  N12   N   NH1   0  -0.656   -3.5195   2.2619   -2.9952
 HI1  C51   C   CR15  0  -0.111   -2.3017   2.9016   -2.5714
 HI1  C52   C   CR56  0   0.063   -1.0851   2.2344   -3.1587
 HI1  C57   C   CR56  0   0.081   -0.1169   3.1881   -3.4583
 HI1  C53   C   CR16  0  -0.326   -0.8573   0.8891   -3.3992
 HI1  C54   C   CR16  0  -0.260    0.3561   0.5074   -3.9630
 HI1  C55   C   CR16  0  -0.252    1.3201   1.4599   -4.2736
 HI1  C59   C   CR15  0   0.004   -2.1307   4.3831   -3.0152
 HI1  O60   O   OH1   0  -0.642   -2.7480   4.6452   -4.2482
 HI1  C30   C   C     0   0.754   -9.0773   5.9488   -4.8611
 HI1  C56   C   CR16  0  -0.314    1.0908   2.8080   -4.0193
 HI1  C58   C   CH2   0  -0.522   -0.6045   4.5559   -3.0736
 HI1  C41   C   CH1   0  -0.157   -8.3403   6.5072   -7.0959
 HI1  C42   C   CT    0  -0.124   -8.4805   7.6571   -8.1237
 HI1  C43   C   CH3   0  -0.634   -9.9679   7.9923   -8.2626
 HI1  C44   C   CH3   0  -0.653   -7.7132   8.9185   -7.7213
 HI1  C45   C   C     0   0.562   -6.9053   5.9856   -6.9643
 HI1  N24   N   NT    0  -0.285   -5.4594   4.1992   -7.5242
 HI1  O46   O   O     0  -0.462   -6.0657   6.5807   -6.3158
 HI1  N47   N   NH1   0  -0.505   -6.6781   4.8241   -7.6096
 HI1  BR    BR  BR    0  -0.045    1.3509   3.9400   -7.7256
 HI1  C86   C   CH3   0  -0.654   -7.9631   7.1704   -9.4793
 HI1  H401  H   HCH2  0   0.247   -5.0710   3.7468   -4.9188
 HI1  H402  H   HCH2  0   0.248   -6.7978   3.5992   -5.2080
 HI1  H141  H   HCH2  0   0.253   -6.7356   1.1736   -4.9763
 HI1  H142  H   HCH2  0   0.227   -5.0050   1.1473   -4.9549
 HI1  H4C1  H   HCH2  0   0.235   -4.5547   2.4529   -6.9304
 HI1  H4C2  H   HCH2  0   0.210   -6.2606   2.2505   -7.2996
 HI1  H221  H   HCH2  0   0.263   -6.7409  -0.1400   -2.9142
 HI1  H222  H   HCH2  0   0.250   -4.9920  -0.1218   -2.8964
 HI1  H6    H   HOH1  0   0.448   -7.8242   2.1225   -3.1200
 HI1  H24   H   HCR6  0   0.241   -3.7521   0.2927   -0.8283
 HI1  H28   H   HCR6  0   0.241   -8.0271   0.4149   -0.8603
 HI1  H25   H   HCR6  0   0.252   -3.7679   0.2854    1.6333
 HI1  H26   H   HCR6  0   0.252   -5.9170   0.3481    2.8623
 HI1  H27   H   HCR6  0   0.251   -8.0465   0.4101    1.6018
 HI1  H12   H   HNH1  0   0.396   -3.4569   1.6207   -3.7683
 HI1  H51   H   HCR5  0   0.279   -2.2417   2.8736   -1.4772
 HI1  H321  H   HCH2  0   0.268   -4.9482   5.0806   -9.3184
 HI1  H322  H   HCH2  0   0.232   -5.0430   3.3281   -9.4289
 HI1  H47   H   HNH1  0   0.388   -7.4433   4.3508   -8.0771
 HI1  H59   H   HCR5  0   0.254   -2.5922   5.0606   -2.2985
 HI1  H53   H   HCR6  0   0.248   -1.6014   0.1382   -3.1592
 HI1  H54   H   HCR6  0   0.256    0.5498  -0.5383   -4.1639
 HI1  H55   H   HCR6  0   0.254    2.2556   1.1485   -4.7199
 HI1  H56   H   HCR6  0   0.246    1.8424   3.5471   -4.2665
 HI1  H581  H   HCH2  0   0.265   -0.2197   4.8281   -2.0860
 HI1  H582  H   HCH2  0   0.261   -0.3042   5.3483   -3.7617
 HI1  H60   H   HOH1  0   0.439   -2.3606   4.0868   -4.9314
 HI1  H34   H   HCR6  0   0.275   -3.3025   5.5611   -6.9717
 HI1  H38   H   HCR6  0   0.262   -2.8647   2.5597   -9.9818
 HI1  H35   H   HCR6  0   0.283   -0.8686   5.5172   -6.5641
 HI1  H37   H   HCR6  0   0.278   -0.4461   2.4799   -9.5754
 HI1  H41   H   HCH1  0   0.268   -8.9826   5.6962   -7.4520
 HI1  H431  H   HCH3  0   0.227  -10.5420   7.1187   -8.5796
 HI1  H432  H   HCH3  0   0.233  -10.1089   8.7708   -9.0145
 HI1  H433  H   HCH3  0   0.233  -10.3966   8.3539   -7.3277
 HI1  H441  H   HCH3  0   0.224   -8.0607   9.3442   -6.7770
 HI1  H442  H   HCH3  0   0.240   -6.6418   8.7443   -7.6356
 HI1  H443  H   HCH3  0   0.235   -7.8625   9.6870   -8.4816
 HI1  H861  H   HCH3  0   0.240   -8.1459   7.9309  -10.2395
 HI1  H862  H   HCH3  0   0.230   -8.4714   6.2574   -9.7964
 HI1  H863  H   HCH3  0   0.235   -6.8900   6.9734   -9.4717
 HI1  H7C1  H   HCH3  0   0.234  -10.4261   5.0619   -2.6928
 HI1  H7C2  H   HCH3  0   0.247   -9.5093   6.1904   -1.6780
 HI1  H7C3  H   HCH3  0   0.237   -8.6742   4.8473   -2.4856
 HI1  H1    H   HNH1  0   0.399   -8.5797   7.8188   -5.4554
 HI1  C40   C   CH2   0  -0.461   -5.8384   3.0991   -5.3466

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
 HI1  C22  C23   single    1.501  0.020  1.501
 HI1  C40  C14   single    1.524  0.020  1.524
 HI1  C23  C24   aromatic  1.393  0.020  1.393
 HI1  C14  C1    single    1.535  0.020  1.535
 HI1  C24  C25   aromatic  1.388  0.020  1.388
 HI1  C25  C26   aromatic  1.389  0.020  1.389
 HI1  C26  C27   aromatic  1.389  0.020  1.389
 HI1  C23  C28   aromatic  1.393  0.020  1.393
 HI1  C27  C28   aromatic  1.388  0.020  1.388
 HI1  C32  C33   single    1.507  0.020  1.507
 HI1  C33  C34   aromatic  1.394  0.020  1.394
 HI1  C34  C35   aromatic  1.387  0.020  1.387
 HI1  C35  C36   aromatic  1.390  0.020  1.390
 HI1  C36  C37   aromatic  1.385  0.020  1.385
 HI1  C33  C38   aromatic  1.388  0.020  1.388
 HI1  C37  C38   aromatic  1.390  0.020  1.390
 HI1  N24  C32   single    1.451  0.020  1.451
 HI1  C40  C4    single    1.520  0.020  1.520
 HI1  C30  O3    double    1.213  0.020  1.213
 HI1  C30  N1    single    1.352  0.020  1.352
 HI1  C1   C22   single    1.549  0.020  1.549
 HI1  C1   O6    single    1.402  0.020  1.402
 HI1  C7   O8    single    1.425  0.020  1.425
 HI1  C1   C10   single    1.537  0.020  1.537
 HI1  N12  C10   single    1.347  0.020  1.347
 HI1  C10  O11   double    1.216  0.020  1.216
 HI1  N12  C51   single    1.439  0.020  1.439
 HI1  C51  C52   single    1.507  0.020  1.507
 HI1  C52  C57   aromatic  1.392  0.020  1.392
 HI1  C56  C57   aromatic  1.385  0.020  1.385
 HI1  C52  C53   aromatic  1.385  0.020  1.385
 HI1  C53  C54   aromatic  1.391  0.020  1.391
 HI1  C54  C55   aromatic  1.390  0.020  1.390
 HI1  C51  C59   single    1.556  0.020  1.556
 HI1  C58  C59   single    1.537  0.020  1.537
 HI1  C59  O60   single    1.404  0.020  1.404
 HI1  O8   C30   single    1.333  0.020  1.333
 HI1  C55  C56   aromatic  1.391  0.020  1.391
 HI1  C57  C58   single    1.502  0.020  1.502
 HI1  C42  C41   single    1.549  0.020  1.549
 HI1  N1   C41   single    1.443  0.020  1.443
 HI1  C42  C43   single    1.531  0.020  1.531
 HI1  C45  O46   double    1.216  0.020  1.216
 HI1  N24  N47   single    1.372  0.020  1.372
 HI1  C45  N47   single    1.348  0.020  1.348
 HI1  C36  BR    single    1.888  0.020  1.888
 HI1  C42  C86   single    1.530  0.020  1.530
 HI1  C40  H401  single    0.970  0.020  1.090
 HI1  C40  H402  single    0.970  0.020  1.090
 HI1  C14  H141  single    0.970  0.020  1.090
 HI1  C14  H142  single    0.970  0.020  1.090
 HI1  C4   H4C1  single    0.970  0.020  1.090
 HI1  C4   H4C2  single    0.970  0.020  1.090
 HI1  C22  H221  single    0.970  0.020  1.090
 HI1  C22  H222  single    0.970  0.020  1.090
 HI1  O6   H6    single    0.850  0.020  0.980
 HI1  C24  H24   single    0.930  0.020  1.080
 HI1  C28  H28   single    0.930  0.020  1.080
 HI1  C25  H25   single    0.930  0.020  1.080
 HI1  C26  H26   single    0.930  0.020  1.080
 HI1  C27  H27   single    0.930  0.020  1.080
 HI1  N12  H12   single    0.860  0.020  1.020
 HI1  C51  H51   single    0.970  0.020  1.090
 HI1  C32  H321  single    0.970  0.020  1.090
 HI1  C32  H322  single    0.970  0.020  1.090
 HI1  N47  H47   single    0.860  0.020  1.020
 HI1  C59  H59   single    0.970  0.020  1.090
 HI1  C53  H53   single    0.930  0.020  1.080
 HI1  C54  H54   single    0.930  0.020  1.080
 HI1  C55  H55   single    0.930  0.020  1.080
 HI1  C56  H56   single    0.930  0.020  1.080
 HI1  C58  H581  single    0.970  0.020  1.090
 HI1  C58  H582  single    0.970  0.020  1.090
 HI1  O60  H60   single    0.850  0.020  0.980
 HI1  C34  H34   single    0.930  0.020  1.080
 HI1  C38  H38   single    0.930  0.020  1.080
 HI1  C35  H35   single    0.930  0.020  1.080
 HI1  C37  H37   single    0.930  0.020  1.080
 HI1  C41  H41   single    0.970  0.020  1.090
 HI1  C43  H431  single    0.970  0.020  1.090
 HI1  C43  H432  single    0.970  0.020  1.090
 HI1  C43  H433  single    0.970  0.020  1.090
 HI1  C44  H441  single    0.970  0.020  1.090
 HI1  C44  H442  single    0.970  0.020  1.090
 HI1  C44  H443  single    0.970  0.020  1.090
 HI1  C86  H861  single    0.970  0.020  1.090
 HI1  C86  H862  single    0.970  0.020  1.090
 HI1  C86  H863  single    0.970  0.020  1.090
 HI1  C7   H7C1  single    0.970  0.020  1.090
 HI1  C7   H7C2  single    0.970  0.020  1.090
 HI1  C7   H7C3  single    0.970  0.020  1.090
 HI1  N1   H1    single    0.890  0.020  1.040
 HI1  C42  C44   single    1.530  0.020  1.530
 HI1  C41  C45   single    1.533  0.020  1.533
 HI1  C4   N24   single    1.451  0.020  1.451

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
 HI1  C22   C23  C28   120.79  3.000
 HI1  C28   C23  C24   118.48  3.000
 HI1  C22   C23  C24   120.72  3.000
 HI1  H142  C14  H141  104.44  3.000
 HI1  H142  C14  C1    109.96  3.000
 HI1  H141  C14  C1    107.86  3.000
 HI1  H142  C14  C40   109.94  3.000
 HI1  H141  C14  C40   109.73  3.000
 HI1  C1    C14  C40   114.41  3.000
 HI1  H24   C24  C25   119.54  3.000
 HI1  H24   C24  C23   119.52  3.000
 HI1  C25   C24  C23   120.94  3.000
 HI1  C10   C1   O6    105.24  3.000
 HI1  C10   C1   C22   108.55  3.000
 HI1  O6    C1   C22   110.93  3.000
 HI1  C10   C1   C14   111.93  3.000
 HI1  O6    C1   C14   110.94  3.000
 HI1  C22   C1   C14   109.19  3.000
 HI1  H25   C25  C26   120.10  3.000
 HI1  H25   C25  C24   119.85  3.000
 HI1  C26   C25  C24   120.05  3.000
 HI1  H26   C26  C27   120.22  3.000
 HI1  H26   C26  C25   120.23  3.000
 HI1  C27   C26  C25   119.55  3.000
 HI1  H27   C27  C28   119.84  3.000
 HI1  H27   C27  C26   120.01  3.000
 HI1  C28   C27  C26   120.15  3.000
 HI1  H28   C28  C27   119.61  3.000
 HI1  H28   C28  C23   119.56  3.000
 HI1  C27   C28  C23   120.83  3.000
 HI1  C32   C33  C38   121.37  3.000
 HI1  C38   C33  C34   118.77  3.000
 HI1  C32   C33  C34   119.85  3.000
 HI1  H34   C34  C35   119.89  3.000
 HI1  H34   C34  C33   119.18  3.000
 HI1  C35   C34  C33   120.93  3.000
 HI1  H35   C35  C36   120.83  3.000
 HI1  H35   C35  C34   120.02  3.000
 HI1  C36   C35  C34   119.15  3.000
 HI1  BR    C36  C37   119.57  3.000
 HI1  BR    C36  C35   119.43  3.000
 HI1  C37   C36  C35   120.99  3.000
 HI1  H37   C37  C38   119.90  3.000
 HI1  H37   C37  C36   121.10  3.000
 HI1  C38   C37  C36   119.01  3.000
 HI1  H38   C38  C37   118.96  3.000
 HI1  H38   C38  C33   119.89  3.000
 HI1  C37   C38  C33   121.15  3.000
 HI1  H322  C32  H321  106.71  3.000
 HI1  H322  C32  N24   112.99  3.000
 HI1  H321  C32  N24   107.64  3.000
 HI1  H322  C32  C33   110.07  3.000
 HI1  H321  C32  C33   109.04  3.000
 HI1  N24   C32  C33   110.25  3.000
 HI1  H7C3  C7   H7C2  109.33  3.000
 HI1  H7C3  C7   H7C1  109.18  3.000
 HI1  H7C2  C7   H7C1  109.11  3.000
 HI1  H7C3  C7   O8    111.56  3.000
 HI1  H7C2  C7   O8    105.87  3.000
 HI1  H7C1  C7   O8    111.70  3.000
 HI1  H4C2  C4   H4C1  106.33  3.000
 HI1  H4C2  C4   N24   111.40  3.000
 HI1  H4C1  C4   N24   106.85  3.000
 HI1  N24   C4   C40   112.39  3.000
 HI1  H4C2  C4   C40   110.77  3.000
 HI1  H4C1  C4   C40   108.80  3.000
 HI1  H1    N1   C41   118.03  3.000
 HI1  H1    N1   C30   117.35  3.000
 HI1  C41   N1   C30   119.78  3.000
 HI1  H222  C22  H221  106.21  3.000
 HI1  H222  C22  C1    109.37  3.000
 HI1  H221  C22  C1    107.37  3.000
 HI1  H222  C22  C23   109.94  3.000
 HI1  H221  C22  C23   110.01  3.000
 HI1  C1    C22  C23   113.64  3.000
 HI1  H6    O6   C1    108.02  3.000
 HI1  C30   O8   C7    116.59  3.000
 HI1  N12   C10  O11   122.34  3.000
 HI1  O11   C10  C1    122.42  3.000
 HI1  N12   C10  C1    115.18  3.000
 HI1  H12   N12  C51   117.18  3.000
 HI1  H12   N12  C10   119.36  3.000
 HI1  C51   N12  C10   122.72  3.000
 HI1  H51   C51  C59   107.64  3.000
 HI1  H51   C51  C52   109.48  3.000
 HI1  C59   C51  C52   102.81  3.000
 HI1  H51   C51  N12   109.20  3.000
 HI1  C59   C51  N12   115.60  3.000
 HI1  C52   C51  N12   111.81  3.000
 HI1  C53   C52  C57   120.91  3.000
 HI1  C53   C52  C51   129.08  3.000
 HI1  C57   C52  C51   110.02  3.000
 HI1  C58   C57  C56   129.55  3.000
 HI1  C58   C57  C52   110.06  3.000
 HI1  C56   C57  C52   120.39  3.000
 HI1  H53   C53  C54   119.89  3.000
 HI1  H53   C53  C52   121.42  3.000
 HI1  C54   C53  C52   118.69  3.000
 HI1  H54   C54  C55   119.76  3.000
 HI1  H54   C54  C53   119.76  3.000
 HI1  C55   C54  C53   120.48  3.000
 HI1  H55   C55  C56   119.78  3.000
 HI1  H55   C55  C54   119.62  3.000
 HI1  C56   C55  C54   120.59  3.000
 HI1  H59   C59  C58   112.07  3.000
 HI1  H59   C59  O60   106.00  3.000
 HI1  C58   C59  O60   112.48  3.000
 HI1  H59   C59  C51   110.98  3.000
 HI1  O60   C59  C51   112.34  3.000
 HI1  C58   C59  C51   103.12  3.000
 HI1  H60   O60  C59   109.74  3.000
 HI1  O8    C30  N1    111.29  3.000
 HI1  O8    C30  O3    124.09  3.000
 HI1  N1    C30  O3    124.61  3.000
 HI1  H56   C56  C55   120.37  3.000
 HI1  H56   C56  C57   120.70  3.000
 HI1  C55   C56  C57   118.93  3.000
 HI1  H582  C58  H581  106.96  3.000
 HI1  H582  C58  C59   112.25  3.000
 HI1  H581  C58  C59   110.05  3.000
 HI1  H582  C58  C57   114.22  3.000
 HI1  H581  C58  C57   110.09  3.000
 HI1  C59   C58  C57   103.27  3.000
 HI1  H41   C41  C45   108.99  3.000
 HI1  C45   C41  C42   113.24  3.000
 HI1  H41   C41  C42   106.33  3.000
 HI1  C45   C41  N1    108.71  3.000
 HI1  H41   C41  N1    107.57  3.000
 HI1  C42   C41  N1    111.80  3.000
 HI1  C86   C42  C44   109.00  3.000
 HI1  C44   C42  C43   109.30  3.000
 HI1  C86   C42  C43   108.52  3.000
 HI1  C44   C42  C41   113.09  3.000
 HI1  C86   C42  C41   108.73  3.000
 HI1  C43   C42  C41   108.11  3.000
 HI1  H433  C43  H432  107.66  3.000
 HI1  H433  C43  H431  107.91  3.000
 HI1  H432  C43  H431  107.61  3.000
 HI1  H433  C43  C42   112.13  3.000
 HI1  H432  C43  C42   110.13  3.000
 HI1  H431  C43  C42   111.21  3.000
 HI1  H443  C44  H442  107.58  3.000
 HI1  H443  C44  H441  106.51  3.000
 HI1  H442  C44  H441  107.90  3.000
 HI1  H443  C44  C42   109.19  3.000
 HI1  H442  C44  C42   112.47  3.000
 HI1  H441  C44  C42   112.89  3.000
 HI1  N47   C45  O46   124.09  3.000
 HI1  N47   C45  C41   114.20  3.000
 HI1  O46   C45  C41   121.71  3.000
 HI1  N47   N24  C4    112.55  3.000
 HI1  C4    N24  C32   114.59  3.000
 HI1  N47   N24  C32   113.94  3.000
 HI1  H47   N47  N24   119.11  3.000
 HI1  H47   N47  C45   119.72  3.000
 HI1  N24   N47  C45   120.81  3.000
 HI1  H863  C86  H862  107.99  3.000
 HI1  H863  C86  H861  107.19  3.000
 HI1  H862  C86  H861  107.61  3.000
 HI1  H863  C86  C42   112.57  3.000
 HI1  H862  C86  C42   111.45  3.000
 HI1  H861  C86  C42   109.81  3.000
 HI1  H402  C40  H401  107.25  3.000
 HI1  H402  C40  C4    110.60  3.000
 HI1  H401  C40  C4    107.84  3.000
 HI1  H402  C40  C14   109.43  3.000
 HI1  H401  C40  C14   110.92  3.000
 HI1  C4    C40  C14   110.75  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
 HI1  CONST_01  C26   C25  C24  C23     0.00   0.0  0
 HI1  CONST_02  C26   C27  C28  C23     0.00   0.0  0
 HI1  CONST_03  C27   C28  C23  C24     0.00   0.0  0
 HI1  CONST_04  C27   C26  C25  C24     0.00   0.0  0
 HI1  CONST_05  C28   C23  C24  C25     0.00   0.0  0
 HI1  CONST_06  C28   C27  C26  C25     0.00   0.0  0
 HI1  CONST_07  C36   C35  C34  C33     0.00   0.0  0
 HI1  CONST_08  C36   C37  C38  C33     0.00   0.0  0
 HI1  CONST_09  C37   C38  C33  C34     0.00   0.0  0
 HI1  CONST_10  C37   C36  C35  C34     0.00   0.0  0
 HI1  CONST_11  C38   C33  C34  C35     0.00   0.0  0
 HI1  CONST_12  C38   C37  C36  C35     0.00   0.0  0
 HI1  CONST_13  C55   C56  C57  C52     0.00   0.0  0
 HI1  CONST_14  C55   C54  C53  C52     0.00   0.0  0
 HI1  CONST_15  C54   C53  C52  C57     0.00   0.0  0
 HI1  CONST_16  C54   C55  C56  C57     0.00   0.0  0
 HI1  CONST_17  C56   C57  C52  C53     0.00   0.0  0
 HI1  CONST_18  C56   C55  C54  C53     0.00   0.0  0
 HI1  CONST_19  C22   C23  C24  C25   180.00   0.0  0
 HI1  CONST_20  C22   C23  C28  C27   180.00   0.0  0
 HI1  CONST_21  BR    C36  C35  C34   180.00   0.0  0
 HI1  CONST_22  C32   C33  C34  C35   180.00   0.0  0
 HI1  CONST_23  C32   C33  C38  C37   180.00   0.0  0
 HI1  CONST_24  BR    C36  C37  C38   180.00   0.0  0
 HI1  CONST_25  H25   C25  C24  C23   180.00   0.0  0
 HI1  CONST_26  H27   C27  C28  C23   180.00   0.0  0
 HI1  CONST_27  H28   C28  C23  C24   180.00   0.0  0
 HI1  CONST_28  H26   C26  C25  C24   180.00   0.0  0
 HI1  CONST_29  H24   C24  C25  C26   180.00   0.0  0
 HI1  CONST_30  H35   C35  C34  C33   180.00   0.0  0
 HI1  CONST_31  H37   C37  C38  C33   180.00   0.0  0
 HI1  CONST_32  H38   C38  C33  C34   180.00   0.0  0
 HI1  CONST_33  H34   C34  C35  C36   180.00   0.0  0
 HI1  CONST_34  H53   C53  C52  C51     0.00   0.0  0
 HI1  CONST_35  H56   C56  C57  C52   180.00   0.0  0
 HI1  CONST_36  H54   C54  C53  C52   180.00   0.0  0
 HI1  CONST_37  H55   C55  C56  C57   180.00   0.0  0
 HI1  CONST_38  C51   N12  C10  C1    180.00   0.0  0
 HI1  CONST_39  C51   N12  C10  O11     0.00   0.0  0
 HI1  CONST_40  N24   N47  C45  C41   180.00   0.0  0
 HI1  CONST_41  O46   C45  N47  N24     0.00   0.0  0
 HI1  CONST_42  H12   N12  C10  C1      0.00   0.0  0
 HI1  CONST_43  H47   N47  C45  C41     0.00   0.0  0
 HI1  Var_01    C59   C58  C57  C52   -20.77  30.0  1
 HI1  Var_02    C1    C22  C23  C24   -93.08  30.0  2
 HI1  Var_03    N24   C32  C33  C34   -44.46  30.0  2
 HI1  Var_04    N47   N24  C32  C33   153.52  30.0  3
 HI1  Var_05    C32   N24  C4   C40   159.34  30.0  3
 HI1  Var_06    N24   C4   C40  C14  -178.27  30.0  3
 HI1  Var_07    C4    C40  C14  C1    169.60  30.0  1
 HI1  Var_08    C45   N47  N24  C32  -113.69  30.0  2
 HI1  Var_09    O3    C30  O8   C7      2.74  30.0  3
 HI1  Var_10    C41   N1   C30  O3    -13.49  30.0  2
 HI1  Var_11    H7C1  C7   O8   C30   -65.02  30.0  3
 HI1  Var_12    H431  C43  C42  C41   -58.27  30.0  3
 HI1  Var_13    H861  C86  C42  C41   174.32  30.0  3
 HI1  Var_14    H441  C44  C42  C41   -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
 HI1  chir_01  C1   C22  O6   C10  negativ
 HI1  chir_02  C51  N12  C59  C52  positiv
 HI1  chir_03  C59  O60  C51  C58  negativ
 HI1  chir_04  C41  C42  N1   C45  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
 HI1  plan-1  C23  0.020
 HI1  plan-1  C24  0.020
 HI1  plan-1  C25  0.020
 HI1  plan-1  C26  0.020
 HI1  plan-1  C27  0.020
 HI1  plan-1  C28  0.020
 HI1  plan-1  C22  0.020
 HI1  plan-1  H24  0.020
 HI1  plan-1  H28  0.020
 HI1  plan-1  H25  0.020
 HI1  plan-1  H26  0.020
 HI1  plan-1  H27  0.020
 HI1  plan-2  C33  0.020
 HI1  plan-2  C34  0.020
 HI1  plan-2  C35  0.020
 HI1  plan-2  C36  0.020
 HI1  plan-2  C37  0.020
 HI1  plan-2  C38  0.020
 HI1  plan-2  C32  0.020
 HI1  plan-2  BR   0.020
 HI1  plan-2  H34  0.020
 HI1  plan-2  H38  0.020
 HI1  plan-2  H35  0.020
 HI1  plan-2  H37  0.020
 HI1  plan-3  C51  0.020
 HI1  plan-3  C52  0.020
 HI1  plan-3  C57  0.020
 HI1  plan-3  C53  0.020
 HI1  plan-3  C54  0.020
 HI1  plan-3  C55  0.020
 HI1  plan-3  C56  0.020
 HI1  plan-3  C58  0.020
 HI1  plan-3  H53  0.020
 HI1  plan-3  H54  0.020
 HI1  plan-3  H55  0.020
 HI1  plan-3  H56  0.020
 HI1  plan-4  C1   0.020
 HI1  plan-4  C10  0.020
 HI1  plan-4  O11  0.020
 HI1  plan-4  N12  0.020
 HI1  plan-4  C51  0.020
 HI1  plan-4  H12  0.020
 HI1  plan-5  C41  0.020
 HI1  plan-5  C45  0.020
 HI1  plan-5  N24  0.020
 HI1  plan-5  O46  0.020
 HI1  plan-5  N47  0.020
 HI1  plan-5  H47  0.020
 HI1  plan-6  O3   0.020
 HI1  plan-6  N1   0.020
 HI1  plan-6  O8   0.020
 HI1  plan-6  C30  0.020

