# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jul  6 12:09:52 2020
#   Inital geometry file: a 213 line input string
#   Ligand name: (2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]heptanediamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)C[C@@H](Cc4ccccc4)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56
#
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
 VAC  VAC  (2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]heptanediamide  ligand  88  46  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_VAC
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
 VAC  C1    C  CH1   0   0.026  -0.0094  -0.6186   0.4729
 VAC  O2    O  OH1   0  -0.660   0.3976  -1.4043   1.5758
 VAC  C3    C  CH2   0  -0.439  -1.2305   0.2462   0.7853
 VAC  C4    C  CH2   0  -0.454   1.1297   0.2610  -0.0444
 VAC  C6    C  CH1   0  -0.376   2.4464  -0.4822  -0.2771
 VAC  C9    C  CH1   0  -0.389  -2.5683  -0.4986   0.8290
 VAC  C12   C  CH2   0  -0.507   2.3064  -1.6306  -1.2916
 VAC  C13   C  C     0   0.591   3.4934   0.4917  -0.7863
 VAC  O15   O  O     0  -0.493   3.3116   1.1653  -1.7901
 VAC  C16   C  CR6   0   0.113   3.6168  -2.3115  -1.5741
 VAC  N19   N  NH1   0  -0.646   4.6294   0.5383  -0.0652
 VAC  C20   C  CR15  0  -0.128   5.7633   1.3556  -0.3981
 VAC  C21   C  CR15  0  -0.001   6.9084   0.5988  -1.1219
 VAC  O22   O  OH1   0  -0.665   7.0932  -0.6831  -0.5723
 VAC  C23   C  CR56  0   0.102   6.4596   1.9394   0.8021
 VAC  C25   C  CR56  0   0.095   7.8300   1.9918   0.5712
 VAC  C26   C  CH2   0  -0.509   8.1451   1.4373  -0.7906
 VAC  C30   C  C     0   0.585  -3.6886   0.5085   1.0274
 VAC  C31   C  CH2   0  -0.490  -2.6709  -1.5610   1.9381
 VAC  C33   C  CR6   0   0.105  -4.0330  -2.1974   1.9806
 VAC  O36   O  O     0  -0.492  -3.7171   1.2505   1.9985
 VAC  C37   C  CR16  0  -0.337   8.6807   2.5119   1.5324
 VAC  C38   C  CR16  0  -0.256   8.1411   2.9728   2.7305
 VAC  C39   C  CR16  0  -0.262   6.7704   2.9176   2.9576
 VAC  C40   C  CR16  0  -0.323   5.9157   2.3995   1.9885
 VAC  C45   C  CR16  0  -0.308  -4.3877  -3.1671   1.0430
 VAC  C46   C  CR16  0  -0.252  -5.6558  -3.7327   1.0443
 VAC  C47   C  CR16  0  -0.287  -6.5962  -3.3345   1.9885
 VAC  C48   C  CR16  0  -0.247  -6.2535  -2.3723   2.9299
 VAC  C49   C  CR16  0  -0.293  -4.9825  -1.8106   2.9239
 VAC  C55   C  CR16  0  -0.308   4.1643  -3.1971  -0.6465
 VAC  C56   C  CR16  0  -0.246   5.3882  -3.8092  -0.8805
 VAC  C57   C  CR16  0  -0.285   6.0883  -3.5436  -2.0521
 VAC  C58   C  CR16  0  -0.253   5.5540  -2.6621  -2.9833
 VAC  C59   C  CR16  0  -0.299   4.3294  -2.0500  -2.7426
 VAC  C68   C  CH2   0  -0.509  -8.2171   1.3970  -0.1712
 VAC  C69   C  CR15  0   0.001  -7.1115   0.5645   0.4830
 VAC  O70   O  OH1   0  -0.666  -7.1318  -0.7179  -0.0963
 VAC  C71   C  CR15  0  -0.135  -5.8151   1.3295   0.1009
 VAC  C73   C  CR56  0   0.104  -6.1643   1.9323  -1.2336
 VAC  C76   C  CR56  0   0.092  -7.5455   1.9745  -1.3860
 VAC  C77   C  CR16  0  -0.322  -5.3203   2.4150  -2.2185
 VAC  C78   C  CR16  0  -0.261  -5.8811   2.9486  -3.3754
 VAC  C79   C  CR16  0  -0.257  -7.2623   2.9955  -3.5304
 VAC  C80   C  CR16  0  -0.336  -8.1052   2.5089  -2.5347
 VAC  N86   N  NH1   0  -0.643  -4.6368   0.5080   0.0721
 VAC  H1    H  HCH1  0   0.234  -0.2800  -1.3371  -0.3079
 VAC  HO2   H  HOH1  0   0.442   0.5786  -0.8122   2.3142
 VAC  H31   H  HCH2  0   0.238  -1.0646   0.7771   1.7287
 VAC  H32   H  HCH2  0   0.246  -1.3045   1.0180   0.0127
 VAC  H41   H  HCH2  0   0.240   0.8072   0.7309  -0.9766
 VAC  H42   H  HCH2  0   0.243   1.3013   1.0741   0.6709
 VAC  H6    H  HCH1  0   0.255   2.7795  -0.9085   0.6736
 VAC  H9    H  HCH1  0   0.255  -2.7009  -1.0026  -0.1353
 VAC  H121  H  HCH2  0   0.267   1.6036  -2.3628  -0.8903
 VAC  H122  H  HCH2  0   0.249   1.8729  -1.2479  -2.2186
 VAC  HN19  H  HNH1  0   0.399   4.7099  -0.0676   0.7362
 VAC  H20   H  HCR5  0   0.280   5.4166   2.1646  -1.0477
 VAC  H21   H  HCR5  0   0.229   6.7219   0.5445  -2.1998
 VAC  HO22  H  HOH1  0   0.455   6.3820  -1.2540  -0.8816
 VAC  H261  H  HCH2  0   0.261   9.0655   0.8526  -0.8314
 VAC  H262  H  HCH2  0   0.262   8.2453   2.2483  -1.5182
 VAC  H311  H  HCH2  0   0.269  -1.9140  -2.3245   1.7626
 VAC  H312  H  HCH2  0   0.244  -2.4379  -1.1040   2.9024
 VAC  H37   H  HCR6  0   0.249   9.7501   2.5527   1.3636
 VAC  H38   H  HCR6  0   0.254   8.7948   3.3723   3.4955
 VAC  H39   H  HCR6  0   0.254   6.3664   3.2779   3.8947
 VAC  H40   H  HCR6  0   0.247   4.8478   2.3552   2.1675
 VAC  H45   H  HCR6  0   0.251  -3.6627  -3.4889   0.3039
 VAC  H46   H  HCR6  0   0.259  -5.9101  -4.4840   0.3077
 VAC  H47   H  HCR6  0   0.259  -7.5863  -3.7712   1.9902
 VAC  H48   H  HCR6  0   0.258  -6.9774  -2.0559   3.6698
 VAC  H49   H  HCR6  0   0.250  -4.7271  -1.0603   3.6623
 VAC  H55   H  HCR6  0   0.251   3.6257  -3.4152   0.2692
 VAC  H56   H  HCR6  0   0.259   5.7971  -4.4936  -0.1484
 VAC  H57   H  HCR6  0   0.260   7.0434  -4.0178  -2.2363
 VAC  H58   H  HCR6  0   0.259   6.0911  -2.4477  -3.8984
 VAC  H59   H  HCR6  0   0.252   3.9211  -1.3635  -3.4742
 VAC  H681  H  HCH2  0   0.261  -9.1056   0.8040  -0.3936
 VAC  H682  H  HCH2  0   0.262  -8.5289   2.1980   0.5056
 VAC  H69   H  HCR5  0   0.229  -7.2265   0.5084   1.5708
 VAC  HO70  H  HOH1  0   0.455  -6.5508  -1.2937   0.4120
 VAC  H71   H  HCR5  0   0.281  -5.6503   2.1229   0.8349
 VAC  H77   H  HCR6  0   0.247  -4.2441   2.3733  -2.0984
 VAC  H78   H  HCR6  0   0.254  -5.2395   3.3261  -4.1612
 VAC  H79   H  HCR6  0   0.254  -7.6857   3.4090  -4.4366
 VAC  H80   H  HCR6  0   0.249  -9.1802   2.5421  -2.6658
 VAC  HN86  H  HNH1  0   0.398  -4.5410  -0.1421  -0.6920

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
 VAC  C1   O2    single    1.414  0.020  1.414
 VAC  C1   C3    single    1.529  0.020  1.529
 VAC  C1   C4    single    1.529  0.020  1.529
 VAC  C1   H1    single    0.970  0.020  1.090
 VAC  O2   HO2   single    0.850  0.020  0.980
 VAC  C3   C9    single    1.532  0.020  1.532
 VAC  C3   H31   single    0.970  0.020  1.090
 VAC  C3   H32   single    0.970  0.020  1.090
 VAC  C4   C6    single    1.530  0.020  1.530
 VAC  C4   H41   single    0.970  0.020  1.090
 VAC  C4   H42   single    0.970  0.020  1.090
 VAC  C6   C12   single    1.539  0.020  1.539
 VAC  C6   C13   single    1.518  0.020  1.518
 VAC  C6   H6    single    0.970  0.020  1.090
 VAC  C9   C30   single    1.520  0.020  1.520
 VAC  C9   C31   single    1.539  0.020  1.539
 VAC  C9   H9    single    0.970  0.020  1.090
 VAC  C12  C16   single    1.504  0.020  1.504
 VAC  C12  H121  single    0.970  0.020  1.090
 VAC  C12  H122  single    0.970  0.020  1.090
 VAC  C13  O15   double    1.223  0.020  1.223
 VAC  C13  N19   single    1.346  0.020  1.346
 VAC  C16  C55   aromatic  1.394  0.020  1.394
 VAC  C16  C59   aromatic  1.393  0.020  1.393
 VAC  N19  C20   single    1.437  0.020  1.437
 VAC  N19  HN19  single    0.860  0.020  1.020
 VAC  C20  C21   single    1.552  0.020  1.552
 VAC  C20  C23   single    1.505  0.020  1.505
 VAC  C20  H20   single    0.970  0.020  1.090
 VAC  C21  O22   single    1.407  0.020  1.407
 VAC  C21  C26   single    1.530  0.020  1.530
 VAC  C21  H21   single    0.970  0.020  1.090
 VAC  O22  HO22  single    0.850  0.020  0.980
 VAC  C23  C25   aromatic  1.391  0.020  1.391
 VAC  C23  C40   aromatic  1.384  0.020  1.384
 VAC  C25  C26   single    1.504  0.020  1.504
 VAC  C25  C37   aromatic  1.385  0.020  1.385
 VAC  C26  H261  single    0.970  0.020  1.090
 VAC  C26  H262  single    0.970  0.020  1.090
 VAC  C30  O36   double    1.222  0.020  1.222
 VAC  C30  N86   single    1.346  0.020  1.346
 VAC  C31  C33   single    1.504  0.020  1.504
 VAC  C31  H311  single    0.970  0.020  1.090
 VAC  C31  H312  single    0.970  0.020  1.090
 VAC  C33  C45   aromatic  1.395  0.020  1.395
 VAC  C33  C49   aromatic  1.393  0.020  1.393
 VAC  C37  C38   aromatic  1.393  0.020  1.393
 VAC  C37  H37   single    0.930  0.020  1.080
 VAC  C38  C39   aromatic  1.390  0.020  1.390
 VAC  C38  H38   single    0.930  0.020  1.080
 VAC  C39  C40   aromatic  1.392  0.020  1.392
 VAC  C39  H39   single    0.930  0.020  1.080
 VAC  C40  H40   single    0.930  0.020  1.080
 VAC  C45  C46   aromatic  1.389  0.020  1.389
 VAC  C45  H45   single    0.930  0.020  1.080
 VAC  C46  C47   aromatic  1.391  0.020  1.391
 VAC  C46  H46   single    0.930  0.020  1.080
 VAC  C47  C48   aromatic  1.389  0.020  1.389
 VAC  C47  H47   single    0.930  0.020  1.080
 VAC  C48  C49   aromatic  1.390  0.020  1.390
 VAC  C48  H48   single    0.930  0.020  1.080
 VAC  C49  H49   single    0.930  0.020  1.080
 VAC  C55  C56   aromatic  1.388  0.020  1.388
 VAC  C55  H55   single    0.930  0.020  1.080
 VAC  C56  C57   aromatic  1.390  0.020  1.390
 VAC  C56  H56   single    0.930  0.020  1.080
 VAC  C57  C58   aromatic  1.389  0.020  1.389
 VAC  C57  H57   single    0.930  0.020  1.080
 VAC  C58  C59   aromatic  1.390  0.020  1.390
 VAC  C58  H58   single    0.930  0.020  1.080
 VAC  C59  H59   single    0.930  0.020  1.080
 VAC  C68  C69   single    1.531  0.020  1.531
 VAC  C68  C76   single    1.503  0.020  1.503
 VAC  C68  H681  single    0.970  0.020  1.090
 VAC  C68  H682  single    0.970  0.020  1.090
 VAC  C69  O70   single    1.407  0.020  1.407
 VAC  C69  C71   single    1.553  0.020  1.553
 VAC  C69  H69   single    0.970  0.020  1.090
 VAC  O70  HO70  single    0.850  0.020  0.980
 VAC  C71  C73   single    1.505  0.020  1.505
 VAC  C71  N86   single    1.437  0.020  1.437
 VAC  C71  H71   single    0.970  0.020  1.090
 VAC  C73  C76   aromatic  1.390  0.020  1.390
 VAC  C73  C77   aromatic  1.384  0.020  1.384
 VAC  C76  C80   aromatic  1.385  0.020  1.385
 VAC  C77  C78   aromatic  1.392  0.020  1.392
 VAC  C77  H77   single    0.930  0.020  1.080
 VAC  C78  C79   aromatic  1.391  0.020  1.391
 VAC  C78  H78   single    0.930  0.020  1.080
 VAC  C79  C80   aromatic  1.392  0.020  1.392
 VAC  C79  H79   single    0.930  0.020  1.080
 VAC  C80  H80   single    0.930  0.020  1.080
 VAC  N86  HN86  single    0.860  0.020  1.020

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
 VAC  H1    C1   C4    108.68  3.000
 VAC  H1    C1   C3    108.64  3.000
 VAC  C4    C1   C3    109.80  3.000
 VAC  H1    C1   O2    105.23  3.000
 VAC  C4    C1   O2    111.66  3.000
 VAC  C3    C1   O2    112.63  3.000
 VAC  HO2   O2   C1    108.08  3.000
 VAC  H32   C3   H31   106.05  3.000
 VAC  H32   C3   C9    107.69  3.000
 VAC  H31   C3   C9    110.09  3.000
 VAC  H32   C3   C1    107.98  3.000
 VAC  H31   C3   C1    109.23  3.000
 VAC  C9    C3   C1    115.37  3.000
 VAC  H42   C4   H41   106.49  3.000
 VAC  H42   C4   C6    108.96  3.000
 VAC  H41   C4   C6    109.47  3.000
 VAC  H42   C4   C1    108.81  3.000
 VAC  H41   C4   C1    108.42  3.000
 VAC  C6    C4   C1    114.40  3.000
 VAC  H6    C6   C13   109.36  3.000
 VAC  H6    C6   C12   108.06  3.000
 VAC  C13   C6   C12   108.69  3.000
 VAC  H6    C6   C4    108.61  3.000
 VAC  C13   C6   C4    109.45  3.000
 VAC  C12   C6   C4    112.62  3.000
 VAC  H9    C9   C31   107.97  3.000
 VAC  H9    C9   C30   109.29  3.000
 VAC  C31   C9   C30   108.31  3.000
 VAC  H9    C9   C3    107.71  3.000
 VAC  C31   C9   C3    114.48  3.000
 VAC  C30   C9   C3    108.99  3.000
 VAC  H122  C12  H121  106.95  3.000
 VAC  H122  C12  C16   110.18  3.000
 VAC  H121  C12  C16   109.06  3.000
 VAC  H122  C12  C6    109.52  3.000
 VAC  H121  C12  C6    108.47  3.000
 VAC  C16   C12  C6    112.49  3.000
 VAC  N19   C13  O15   123.11  3.000
 VAC  N19   C13  C6    115.13  3.000
 VAC  O15   C13  C6    121.76  3.000
 VAC  C59   C16  C55   118.44  3.000
 VAC  C59   C16  C12   121.22  3.000
 VAC  C55   C16  C12   120.32  3.000
 VAC  HN19  N19  C20   117.59  3.000
 VAC  HN19  N19  C13   118.19  3.000
 VAC  C20   N19  C13   124.16  3.000
 VAC  H20   C20  C23   109.47  3.000
 VAC  H20   C20  C21   108.52  3.000
 VAC  C23   C20  C21   102.69  3.000
 VAC  H20   C20  N19   107.95  3.000
 VAC  C23   C20  N19   113.64  3.000
 VAC  C21   C20  N19   114.39  3.000
 VAC  H21   C21  C26   112.20  3.000
 VAC  H21   C21  O22   111.20  3.000
 VAC  C26   C21  O22   107.97  3.000
 VAC  H21   C21  C20   110.95  3.000
 VAC  C26   C21  C20   103.19  3.000
 VAC  O22   C21  C20   111.04  3.000
 VAC  HO22  O22  C21   108.53  3.000
 VAC  C40   C23  C25   121.14  3.000
 VAC  C40   C23  C20   129.09  3.000
 VAC  C25   C23  C20   109.76  3.000
 VAC  C37   C25  C26   129.66  3.000
 VAC  C37   C25  C23   120.28  3.000
 VAC  C26   C25  C23   110.05  3.000
 VAC  H262  C26  H261  107.16  3.000
 VAC  H262  C26  C25   110.37  3.000
 VAC  H261  C26  C25   114.09  3.000
 VAC  H262  C26  C21   109.64  3.000
 VAC  H261  C26  C21   112.33  3.000
 VAC  C25   C26  C21   103.22  3.000
 VAC  N86   C30  O36   123.21  3.000
 VAC  N86   C30  C9    115.24  3.000
 VAC  O36   C30  C9    121.54  3.000
 VAC  H312  C31  H311  106.70  3.000
 VAC  H312  C31  C33   110.19  3.000
 VAC  H311  C31  C33   109.71  3.000
 VAC  H312  C31  C9    109.46  3.000
 VAC  H311  C31  C9    108.74  3.000
 VAC  C33   C31  C9    111.89  3.000
 VAC  C49   C33  C45   118.35  3.000
 VAC  C49   C33  C31   121.26  3.000
 VAC  C45   C33  C31   120.36  3.000
 VAC  H37   C37  C38   120.27  3.000
 VAC  H37   C37  C25   120.82  3.000
 VAC  C38   C37  C25   118.91  3.000
 VAC  H38   C38  C39   119.63  3.000
 VAC  H38   C38  C37   119.74  3.000
 VAC  C39   C38  C37   120.62  3.000
 VAC  H39   C39  C40   119.84  3.000
 VAC  H39   C39  C38   119.75  3.000
 VAC  C40   C39  C38   120.42  3.000
 VAC  H40   C40  C39   120.34  3.000
 VAC  H40   C40  C23   121.03  3.000
 VAC  C39   C40  C23   118.63  3.000
 VAC  H45   C45  C46   119.38  3.000
 VAC  H45   C45  C33   119.64  3.000
 VAC  C46   C45  C33   120.98  3.000
 VAC  H46   C46  C47   120.13  3.000
 VAC  H46   C46  C45   119.77  3.000
 VAC  C47   C46  C45   120.10  3.000
 VAC  H47   C47  C48   120.28  3.000
 VAC  H47   C47  C46   120.28  3.000
 VAC  C48   C47  C46   119.45  3.000
 VAC  H48   C48  C49   119.77  3.000
 VAC  H48   C48  C47   120.05  3.000
 VAC  C49   C48  C47   120.18  3.000
 VAC  H49   C49  C48   119.51  3.000
 VAC  H49   C49  C33   119.55  3.000
 VAC  C48   C49  C33   120.94  3.000
 VAC  H55   C55  C56   119.44  3.000
 VAC  H55   C55  C16   119.63  3.000
 VAC  C56   C55  C16   120.93  3.000
 VAC  H56   C56  C57   120.02  3.000
 VAC  H56   C56  C55   119.86  3.000
 VAC  C57   C56  C55   120.11  3.000
 VAC  H57   C57  C58   120.23  3.000
 VAC  H57   C57  C56   120.28  3.000
 VAC  C58   C57  C56   119.49  3.000
 VAC  H58   C58  C59   119.76  3.000
 VAC  H58   C58  C57   120.10  3.000
 VAC  C59   C58  C57   120.15  3.000
 VAC  H59   C59  C58   119.62  3.000
 VAC  H59   C59  C16   119.51  3.000
 VAC  C58   C59  C16   120.87  3.000
 VAC  H682  C68  H681  106.97  3.000
 VAC  H682  C68  C76   110.24  3.000
 VAC  H681  C68  C76   114.07  3.000
 VAC  H682  C68  C69   109.86  3.000
 VAC  H681  C68  C69   112.31  3.000
 VAC  C76   C68  C69   103.39  3.000
 VAC  H69   C69  C71   110.93  3.000
 VAC  H69   C69  O70   111.14  3.000
 VAC  C71   C69  O70   111.08  3.000
 VAC  H69   C69  C68   112.11  3.000
 VAC  C71   C69  C68   103.29  3.000
 VAC  O70   C69  C68   108.01  3.000
 VAC  HO70  O70  C69   108.59  3.000
 VAC  H71   C71  N86   107.74  3.000
 VAC  H71   C71  C73   109.85  3.000
 VAC  N86   C71  C73   113.67  3.000
 VAC  H71   C71  C69   108.55  3.000
 VAC  N86   C71  C69   114.07  3.000
 VAC  C73   C71  C69   102.81  3.000
 VAC  C77   C73  C76   121.15  3.000
 VAC  C77   C73  C71   128.98  3.000
 VAC  C76   C73  C71   109.86  3.000
 VAC  C80   C76  C73   120.27  3.000
 VAC  C80   C76  C68   129.63  3.000
 VAC  C73   C76  C68   110.10  3.000
 VAC  H77   C77  C78   120.47  3.000
 VAC  H77   C77  C73   120.89  3.000
 VAC  C78   C77  C73   118.65  3.000
 VAC  H78   C78  C79   119.74  3.000
 VAC  H78   C78  C77   119.88  3.000
 VAC  C79   C78  C77   120.38  3.000
 VAC  H79   C79  C80   119.70  3.000
 VAC  H79   C79  C78   119.65  3.000
 VAC  C80   C79  C78   120.65  3.000
 VAC  H80   C80  C79   120.23  3.000
 VAC  H80   C80  C76   120.87  3.000
 VAC  C79   C80  C76   118.90  3.000
 VAC  HN86  N86  C71   117.52  3.000
 VAC  HN86  N86  C30   118.13  3.000
 VAC  C71   N86  C30   124.28  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
 VAC  CONST_01  C57   C56  C55  C16    0.00   0.0  0
 VAC  CONST_02  C57   C58  C59  C16    0.00   0.0  0
 VAC  CONST_03  C38   C37  C25  C23    0.00   0.0  0
 VAC  CONST_04  C38   C39  C40  C23    0.00   0.0  0
 VAC  CONST_05  C39   C40  C23  C25    0.00   0.0  0
 VAC  CONST_06  C39   C38  C37  C25    0.00   0.0  0
 VAC  CONST_07  C47   C46  C45  C33    0.00   0.0  0
 VAC  CONST_08  C47   C48  C49  C33    0.00   0.0  0
 VAC  CONST_09  C40   C23  C25  C37    0.00   0.0  0
 VAC  CONST_10  C40   C39  C38  C37    0.00   0.0  0
 VAC  CONST_11  C48   C49  C33  C45    0.00   0.0  0
 VAC  CONST_12  C48   C47  C46  C45    0.00   0.0  0
 VAC  CONST_13  C49   C33  C45  C46    0.00   0.0  0
 VAC  CONST_14  C49   C48  C47  C46    0.00   0.0  0
 VAC  CONST_15  C58   C59  C16  C55    0.00   0.0  0
 VAC  CONST_16  C58   C57  C56  C55    0.00   0.0  0
 VAC  CONST_17  C59   C16  C55  C56    0.00   0.0  0
 VAC  CONST_18  C59   C58  C57  C56    0.00   0.0  0
 VAC  CONST_19  C79   C80  C76  C73    0.00   0.0  0
 VAC  CONST_20  C79   C78  C77  C73    0.00   0.0  0
 VAC  CONST_21  C78   C77  C73  C76    0.00   0.0  0
 VAC  CONST_22  C78   C79  C80  C76    0.00   0.0  0
 VAC  CONST_23  C80   C76  C73  C77    0.00   0.0  0
 VAC  CONST_24  C80   C79  C78  C77    0.00   0.0  0
 VAC  CONST_25  C56   C55  C16  C12  180.00   0.0  0
 VAC  CONST_26  C58   C59  C16  C12  180.00   0.0  0
 VAC  CONST_27  C46   C45  C33  C31  180.00   0.0  0
 VAC  CONST_28  C48   C49  C33  C31  180.00   0.0  0
 VAC  CONST_29  H56   C56  C55  C16  180.00   0.0  0
 VAC  CONST_30  H58   C58  C59  C16  180.00   0.0  0
 VAC  CONST_31  H40   C40  C23  C20    0.00   0.0  0
 VAC  CONST_32  H37   C37  C25  C23  180.00   0.0  0
 VAC  CONST_33  H39   C39  C40  C23  180.00   0.0  0
 VAC  CONST_34  H38   C38  C37  C25  180.00   0.0  0
 VAC  CONST_35  H46   C46  C45  C33  180.00   0.0  0
 VAC  CONST_36  H48   C48  C49  C33  180.00   0.0  0
 VAC  CONST_37  H49   C49  C33  C45  180.00   0.0  0
 VAC  CONST_38  H47   C47  C46  C45  180.00   0.0  0
 VAC  CONST_39  H45   C45  C46  C47  180.00   0.0  0
 VAC  CONST_40  H59   C59  C16  C55  180.00   0.0  0
 VAC  CONST_41  H57   C57  C56  C55  180.00   0.0  0
 VAC  CONST_42  H55   C55  C56  C57  180.00   0.0  0
 VAC  CONST_43  H80   C80  C76  C68    0.00   0.0  0
 VAC  CONST_44  H77   C77  C73  C71    0.00   0.0  0
 VAC  CONST_45  H78   C78  C77  C73  180.00   0.0  0
 VAC  CONST_46  H79   C79  C80  C76  180.00   0.0  0
 VAC  CONST_47  C20   N19  C13  C6   180.00   0.0  0
 VAC  CONST_48  C71   N86  C30  C9   180.00   0.0  0
 VAC  CONST_49  C20   N19  C13  O15    0.00   0.0  0
 VAC  CONST_50  C71   N86  C30  O36    0.00   0.0  0
 VAC  CONST_51  HN19  N19  C13  C6     0.00   0.0  0
 VAC  CONST_52  HN86  N86  C30  C9     0.00   0.0  0
 VAC  Var_01    C23   C25  C26  C21  -19.99  30.0  1
 VAC  Var_02    C73   C76  C68  C69  -19.64  30.0  1
 VAC  Var_03    C55   C16  C12  C6    75.96  30.0  2
 VAC  Var_04    C45   C33  C31  C9    77.30  30.0  2
 VAC  Var_05    C9    C3   C1   O2   -75.71  30.0  3
 VAC  Var_06    C6    C4   C1   O2    49.34  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
 VAC  chir_01  C6   C4   C12  C13  negativ
 VAC  chir_02  C9   C31  C30  C3   negativ
 VAC  chir_03  C20  N19  C21  C23  positiv
 VAC  chir_04  C21  O22  C26  C20  positiv
 VAC  chir_05  C69  C68  O70  C71  negativ
 VAC  chir_06  C71  N86  C69  C73  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
 VAC  plan-1  C12   0.020
 VAC  plan-1  C16   0.020
 VAC  plan-1  C55   0.020
 VAC  plan-1  C56   0.020
 VAC  plan-1  C57   0.020
 VAC  plan-1  C58   0.020
 VAC  plan-1  C59   0.020
 VAC  plan-1  H55   0.020
 VAC  plan-1  H56   0.020
 VAC  plan-1  H57   0.020
 VAC  plan-1  H58   0.020
 VAC  plan-1  H59   0.020
 VAC  plan-2  C31   0.020
 VAC  plan-2  C33   0.020
 VAC  plan-2  C45   0.020
 VAC  plan-2  C46   0.020
 VAC  plan-2  C47   0.020
 VAC  plan-2  C48   0.020
 VAC  plan-2  C49   0.020
 VAC  plan-2  H45   0.020
 VAC  plan-2  H46   0.020
 VAC  plan-2  H47   0.020
 VAC  plan-2  H48   0.020
 VAC  plan-2  H49   0.020
 VAC  plan-3  C20   0.020
 VAC  plan-3  C23   0.020
 VAC  plan-3  C25   0.020
 VAC  plan-3  C26   0.020
 VAC  plan-3  C37   0.020
 VAC  plan-3  C38   0.020
 VAC  plan-3  C39   0.020
 VAC  plan-3  C40   0.020
 VAC  plan-3  H37   0.020
 VAC  plan-3  H38   0.020
 VAC  plan-3  H39   0.020
 VAC  plan-3  H40   0.020
 VAC  plan-4  C68   0.020
 VAC  plan-4  C71   0.020
 VAC  plan-4  C73   0.020
 VAC  plan-4  C76   0.020
 VAC  plan-4  C77   0.020
 VAC  plan-4  C78   0.020
 VAC  plan-4  C79   0.020
 VAC  plan-4  C80   0.020
 VAC  plan-4  H77   0.020
 VAC  plan-4  H78   0.020
 VAC  plan-4  H79   0.020
 VAC  plan-4  H80   0.020
 VAC  plan-5  C6    0.020
 VAC  plan-5  C13   0.020
 VAC  plan-5  O15   0.020
 VAC  plan-5  N19   0.020
 VAC  plan-5  C20   0.020
 VAC  plan-5  HN19  0.020
 VAC  plan-6  C9    0.020
 VAC  plan-6  C30   0.020
 VAC  plan-6  O36   0.020
 VAC  plan-6  C71   0.020
 VAC  plan-6  N86   0.020
 VAC  plan-6  HN86  0.020

