# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 22 15:51:04 2020
#   Inital geometry file: a 195 line input string
#   Ligand name: N-[(3R,4R)-4-{[(4-{[5-(3,3-dimethylpiperidin-1-yl)-2-hydroxyphenyl]carbonyl}phenyl)carbonyl]amino}azepan-3-yl]pyridine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CCCN(C1)c2ccc(O)c(c2)C(=O)c3ccc(cc3)C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c5ccncc5
#
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
 R96  R96  N-[(3R,4R)-4-{[(4-{[5-(3,3-dimethylpiperidin-1-yl)-2-hydroxyphenyl]carbonyl}phenyl)carbonyl]amino}azepan-3-yl]pyridine-4-carboxamide  ligand  81  42  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_R96
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
 R96  O22   O  O     0  -0.474  -3.2591   1.8716  -1.2033
 R96  C21   C  C     0   0.527  -3.5744   1.8231  -0.0231
 R96  C14   C  CR6   0   0.067  -2.6297   2.3180   1.0302
 R96  C13   C  CR16  0  -0.342  -1.7430   3.3378   0.7076
 R96  C12   C  CR16  0  -0.056  -0.8434   3.7668   1.6698
 R96  N11   N  N     0  -0.399  -0.7636   3.2381   2.8859
 R96  C16   C  CR16  0  -0.053  -1.5990   2.2519   3.1832
 R96  C15   C  CR16  0  -0.362  -2.5500   1.7606   2.3004
 R96  N23   N  NH1   0  -0.646  -4.7471   1.3436   0.4191
 R96  C31   C  CH1   0  -0.087  -5.7038   0.6816  -0.4355
 R96  C32   C  CH2   0  -0.274  -7.1081   1.0812   0.0273
 R96  N33   N  NH1   0  -0.610  -8.1337   0.1743  -0.4320
 R96  C34   C  CH2   0  -0.314  -8.1482  -0.1093  -1.8592
 R96  C35   C  CH2   0  -0.410  -7.4097  -1.4081  -2.1552
 R96  C36   C  CH2   0  -0.467  -5.9107  -1.3994  -1.8764
 R96  C37   C  CH1   0  -0.055  -5.4891  -0.8611  -0.5060
 R96  N41   N  NH1   0  -0.646  -4.0980  -1.1990  -0.2940
 R96  C42   C  C     0   0.523  -3.5740  -1.4419   0.9165
 R96  O43   O  O     0  -0.486  -4.2430  -1.5004   1.9409
 R96  C51   C  CR6   0  -0.019  -2.0920  -1.6467   0.9633
 R96  C52   C  CR16  0  -0.263  -1.5713  -2.4713   1.9586
 R96  C53   C  CR16  0  -0.256  -0.2068  -2.6615   2.0649
 R96  C56   C  CR16  0  -0.281  -1.2221  -0.9937   0.0948
 R96  C55   C  CR16  0  -0.246   0.1455  -1.1842   0.2023
 R96  C54   C  CR6   0  -0.014   0.6651  -2.0253   1.1815
 R96  C61   C  C     0   0.369   2.1321  -2.1984   1.3541
 R96  O62   O  O     0  -0.380   2.5897  -2.5641   2.4172
 R96  C71   C  CR6   0  -0.134   3.0388  -1.8474   0.2254
 R96  C72   C  CR6   0   0.327   2.8766  -2.3924  -1.0529
 R96  O92   O  OH1   0  -0.623   1.8858  -3.2866  -1.2421
 R96  C73   C  CR16  0  -0.365   3.7573  -2.0134  -2.0557
 R96  C74   C  CR16  0  -0.331   4.7922  -1.1256  -1.7962
 R96  C76   C  CR16  0  -0.339   4.0874  -0.9720   0.4750
 R96  C75   C  CR6   0   0.345   4.9822  -0.5829  -0.5236
 R96  N91   N  NT    0  -0.507   5.9978   0.3332  -0.2179
 R96  C92   C  CH2   0  -0.300   6.9376  -0.0882   0.8152
 R96  C93   C  CH2   0  -0.446   7.7039   1.1023   1.3635
 R96  C94   C  CH2   0  -0.408   8.3853   1.8691   0.2369
 R96  C95   C  CT    0  -0.106   7.4096   2.2422  -0.8858
 R96  C97   C  CH3   0  -0.639   6.4094   3.2983  -0.4122
 R96  C98   C  CH3   0  -0.641   8.1881   2.7911  -2.0787
 R96  C96   C  CH2   0  -0.266   6.6637   0.9791  -1.3301
 R96  H13   H  HCR6  0   0.276  -1.7508   3.7984  -0.2704
 R96  H12   H  HCR6  0   0.270  -0.1529   4.5714   1.4442
 R96  H16   H  HCR6  0   0.272  -1.5119   1.8217   4.1743
 R96  H15   H  HCR6  0   0.271  -3.1796   0.9381   2.6147
 R96  H23   H  HNH1  0   0.406  -4.9329   1.3547   1.4099
 R96  H31   H  HCH1  0   0.258  -5.5370   1.0735  -1.4409
 R96  H321  H  HCH2  0   0.219  -7.2688   2.1225  -0.2889
 R96  H322  H  HCH2  0   0.229  -7.1362   1.0774   1.1221
 R96  H33   H  HNH1  0   0.362  -9.0318   0.5241  -0.1328
 R96  H341  H  HCH2  0   0.206  -7.7432   0.7169  -2.4622
 R96  H342  H  HCH2  0   0.243  -9.1862  -0.2298  -2.1734
 R96  H351  H  HCH2  0   0.228  -7.5566  -1.6771  -3.2045
 R96  H352  H  HCH2  0   0.218  -7.8806  -2.1967  -1.5625
 R96  H361  H  HCH2  0   0.229  -5.3975  -0.8125  -2.6468
 R96  H362  H  HCH2  0   0.250  -5.5439  -2.4240  -1.9744
 R96  H37   H  HCH1  0   0.254  -6.0696  -1.3425   0.2825
 R96  H41   H  HNH1  0   0.407  -3.4950  -1.2210  -1.1017
 R96  H52   H  HCR6  0   0.265  -2.2381  -2.9700   2.6489
 R96  H53   H  HCR6  0   0.267   0.1834  -3.3124   2.8360
 R96  H56   H  HCR6  0   0.261  -1.5923  -0.3079  -0.6560
 R96  H55   H  HCR6  0   0.266   0.8051  -0.6467  -0.4660
 R96  H92   H  HOH1  0   0.477   1.8718  -3.5817  -2.1595
 R96  H73   H  HCR6  0   0.274   3.6540  -2.4277  -3.0523
 R96  H74   H  HCR6  0   0.275   5.4606  -0.8732  -2.6087
 R96  H76   H  HCR6  0   0.266   4.1852  -0.5501   1.4682
 R96  H921  H  HCH2  0   0.203   7.6480  -0.8249   0.4049
 R96  H922  H  HCH2  0   0.250   6.3962  -0.5858   1.6188
 R96  H931  H  HCH2  0   0.235   8.4466   0.7476   2.0814
 R96  H932  H  HCH2  0   0.223   7.0192   1.7517   1.9141
 R96  H941  H  HCH2  0   0.215   9.1857   1.2473  -0.1812
 R96  H942  H  HCH2  0   0.227   8.8672   2.7721   0.6238
 R96  H971  H  HCH3  0   0.220   5.7364   3.5827  -1.2245
 R96  H972  H  HCH3  0   0.230   5.7950   2.9425   0.4139
 R96  H973  H  HCH3  0   0.220   6.9292   4.1999  -0.0812
 R96  H981  H  HCH3  0   0.226   8.7429   3.6890  -1.7985
 R96  H982  H  HCH3  0   0.222   8.9074   2.0619  -2.4583
 R96  H983  H  HCH3  0   0.223   7.5214   3.0595  -2.9017
 R96  H961  H  HCH2  0   0.240   5.9158   1.2549  -2.0782
 R96  H962  H  HCH2  0   0.205   7.3753   0.2973  -1.8281

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
 R96  O22  C21   double    1.223  0.020  1.223
 R96  C21  C14   single    1.499  0.020  1.499
 R96  C21  N23   single    1.342  0.020  1.342
 R96  C14  C13   aromatic  1.389  0.020  1.389
 R96  C14  C15   aromatic  1.389  0.020  1.389
 R96  C13  C12   aromatic  1.385  0.020  1.385
 R96  C13  H13   single    0.930  0.020  1.080
 R96  C12  N11   aromatic  1.329  0.020  1.329
 R96  C12  H12   single    0.930  0.020  1.080
 R96  N11  C16   aromatic  1.326  0.020  1.326
 R96  C16  C15   aromatic  1.388  0.020  1.388
 R96  C16  H16   single    0.930  0.020  1.080
 R96  C15  H15   single    0.930  0.020  1.080
 R96  N23  C31   single    1.444  0.020  1.444
 R96  N23  H23   single    0.860  0.020  1.020
 R96  C31  C32   single    1.532  0.020  1.532
 R96  C31  C37   single    1.559  0.020  1.559
 R96  C31  H31   single    0.970  0.020  1.090
 R96  C32  N33   single    1.444  0.020  1.444
 R96  C32  H321  single    0.970  0.020  1.090
 R96  C32  H322  single    0.970  0.020  1.090
 R96  N33  C34   single    1.455  0.020  1.455
 R96  N33  H33   single    0.890  0.020  1.040
 R96  C34  C35   single    1.523  0.020  1.523
 R96  C34  H341  single    0.970  0.020  1.090
 R96  C34  H342  single    0.970  0.020  1.090
 R96  C35  C36   single    1.525  0.020  1.525
 R96  C35  H351  single    0.970  0.020  1.090
 R96  C35  H352  single    0.970  0.020  1.090
 R96  C36  C37   single    1.531  0.020  1.531
 R96  C36  H361  single    0.970  0.020  1.090
 R96  C36  H362  single    0.970  0.020  1.090
 R96  C37  N41   single    1.447  0.020  1.447
 R96  C37  H37   single    0.970  0.020  1.090
 R96  N41  C42   single    1.341  0.020  1.341
 R96  N41  H41   single    0.860  0.020  1.020
 R96  C42  O43   double    1.225  0.020  1.225
 R96  C42  C51   single    1.497  0.020  1.497
 R96  C51  C52   aromatic  1.393  0.020  1.393
 R96  C51  C56   aromatic  1.392  0.020  1.392
 R96  C52  C53   aromatic  1.382  0.020  1.382
 R96  C52  H52   single    0.930  0.020  1.080
 R96  C53  C54   aromatic  1.395  0.020  1.395
 R96  C53  H53   single    0.930  0.020  1.080
 R96  C56  C55   aromatic  1.385  0.020  1.385
 R96  C56  H56   single    0.930  0.020  1.080
 R96  C55  C54   aromatic  1.391  0.020  1.391
 R96  C55  H55   single    0.930  0.020  1.080
 R96  C54  C61   single    1.487  0.020  1.487
 R96  C61  O62   double    1.214  0.020  1.214
 R96  C61  C71   single    1.490  0.020  1.490
 R96  C71  C72   aromatic  1.399  0.020  1.399
 R96  C71  C76   aromatic  1.389  0.020  1.389
 R96  C72  O92   single    1.348  0.020  1.348
 R96  C72  C73   aromatic  1.387  0.020  1.387
 R96  O92  H92   single    0.850  0.020  0.980
 R96  C73  C74   aromatic  1.388  0.020  1.388
 R96  C73  H73   single    0.930  0.020  1.080
 R96  C74  C75   aromatic  1.396  0.020  1.396
 R96  C74  H74   single    0.930  0.020  1.080
 R96  C76  C75   aromatic  1.396  0.020  1.396
 R96  C76  H76   single    0.930  0.020  1.080
 R96  C75  N91   single    1.401  0.020  1.401
 R96  N91  C92   single    1.459  0.020  1.459
 R96  N91  C96   single    1.448  0.020  1.448
 R96  C92  C93   single    1.518  0.020  1.518
 R96  C92  H921  single    0.970  0.020  1.090
 R96  C92  H922  single    0.970  0.020  1.090
 R96  C93  C94   single    1.524  0.020  1.524
 R96  C93  H931  single    0.970  0.020  1.090
 R96  C93  H932  single    0.970  0.020  1.090
 R96  C94  C95   single    1.534  0.020  1.534
 R96  C94  H941  single    0.970  0.020  1.090
 R96  C94  H942  single    0.970  0.020  1.090
 R96  C95  C97   single    1.530  0.020  1.530
 R96  C95  C98   single    1.527  0.020  1.527
 R96  C95  C96   single    1.533  0.020  1.533
 R96  C97  H971  single    0.970  0.020  1.090
 R96  C97  H972  single    0.970  0.020  1.090
 R96  C97  H973  single    0.970  0.020  1.090
 R96  C98  H981  single    0.970  0.020  1.090
 R96  C98  H982  single    0.970  0.020  1.090
 R96  C98  H983  single    0.970  0.020  1.090
 R96  C96  H961  single    0.970  0.020  1.090
 R96  C96  H962  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
 R96  N23   C21  C14   115.92  3.000
 R96  N23   C21  O22   123.90  3.000
 R96  C14   C21  O22   120.18  3.000
 R96  C15   C14  C13   118.04  3.000
 R96  C15   C14  C21   123.10  3.000
 R96  C13   C14  C21   118.77  3.000
 R96  H13   C13  C12   120.07  3.000
 R96  H13   C13  C14   121.21  3.000
 R96  C12   C13  C14   118.72  3.000
 R96  H12   C12  N11   116.59  3.000
 R96  H12   C12  C13   119.93  3.000
 R96  N11   C12  C13   123.47  3.000
 R96  C16   N11  C12   117.60  3.000
 R96  H16   C16  C15   119.75  3.000
 R96  H16   C16  N11   116.71  3.000
 R96  C15   C16  N11   123.54  3.000
 R96  H15   C15  C16   118.88  3.000
 R96  H15   C15  C14   122.48  3.000
 R96  C16   C15  C14   118.61  3.000
 R96  H23   N23  C31   117.69  3.000
 R96  H23   N23  C21   118.75  3.000
 R96  C31   N23  C21   123.23  3.000
 R96  H31   C31  C37   107.00  3.000
 R96  H31   C31  C32   108.95  3.000
 R96  C37   C31  C32   113.46  3.000
 R96  H31   C31  N23   106.22  3.000
 R96  C37   C31  N23   112.91  3.000
 R96  C32   C31  N23   108.01  3.000
 R96  H322  C32  H321  106.67  3.000
 R96  H322  C32  N33   107.31  3.000
 R96  H321  C32  N33   113.53  3.000
 R96  H322  C32  C31   108.95  3.000
 R96  H321  C32  C31   107.10  3.000
 R96  N33   C32  C31   113.03  3.000
 R96  H33   N33  C34   110.46  3.000
 R96  H33   N33  C32   108.66  3.000
 R96  C34   N33  C32   116.19  3.000
 R96  H342  C34  H341  105.98  3.000
 R96  H342  C34  C35   108.12  3.000
 R96  H341  C34  C35   110.82  3.000
 R96  H342  C34  N33   108.27  3.000
 R96  H341  C34  N33   112.80  3.000
 R96  C35   C34  N33   110.61  3.000
 R96  H352  C35  H351  106.56  3.000
 R96  H352  C35  C36   109.18  3.000
 R96  H351  C35  C36   108.00  3.000
 R96  H352  C35  C34   107.51  3.000
 R96  H351  C35  C34   109.34  3.000
 R96  C36   C35  C34   115.87  3.000
 R96  H362  C36  H361  106.37  3.000
 R96  H362  C36  C37   108.51  3.000
 R96  H361  C36  C37   108.17  3.000
 R96  H362  C36  C35   107.95  3.000
 R96  H361  C36  C35   109.56  3.000
 R96  C37   C36  C35   115.87  3.000
 R96  H37   C37  N41   107.61  3.000
 R96  H37   C37  C36   110.19  3.000
 R96  N41   C37  C36   108.28  3.000
 R96  H37   C37  C31   109.30  3.000
 R96  N41   C37  C31   110.91  3.000
 R96  C36   C37  C31   110.51  3.000
 R96  H41   N41  C42   119.04  3.000
 R96  H41   N41  C37   117.56  3.000
 R96  C42   N41  C37   123.37  3.000
 R96  C51   C42  O43   120.54  3.000
 R96  C51   C42  N41   116.09  3.000
 R96  O43   C42  N41   123.37  3.000
 R96  C56   C51  C52   119.33  3.000
 R96  C56   C51  C42   122.35  3.000
 R96  C52   C51  C42   118.24  3.000
 R96  H52   C52  C53   119.74  3.000
 R96  H52   C52  C51   119.90  3.000
 R96  C53   C52  C51   120.36  3.000
 R96  H53   C53  C54   120.02  3.000
 R96  H53   C53  C52   119.59  3.000
 R96  C54   C53  C52   120.38  3.000
 R96  H56   C56  C55   118.61  3.000
 R96  H56   C56  C51   121.09  3.000
 R96  C55   C56  C51   120.27  3.000
 R96  H55   C55  C54   120.49  3.000
 R96  H55   C55  C56   119.05  3.000
 R96  C54   C55  C56   120.43  3.000
 R96  C61   C54  C55   121.36  3.000
 R96  C61   C54  C53   119.34  3.000
 R96  C55   C54  C53   119.21  3.000
 R96  C71   C61  O62   120.34  3.000
 R96  C71   C61  C54   119.01  3.000
 R96  O62   C61  C54   120.57  3.000
 R96  C76   C71  C72   119.82  3.000
 R96  C76   C71  C61   118.16  3.000
 R96  C72   C71  C61   122.00  3.000
 R96  C73   C72  O92   123.11  3.000
 R96  C73   C72  C71   118.71  3.000
 R96  O92   C72  C71   118.16  3.000
 R96  H92   O92  C72   110.33  3.000
 R96  H73   C73  C74   119.17  3.000
 R96  H73   C73  C72   119.97  3.000
 R96  C74   C73  C72   120.85  3.000
 R96  H74   C74  C75   120.64  3.000
 R96  H74   C74  C73   117.99  3.000
 R96  C75   C74  C73   121.36  3.000
 R96  H76   C76  C75   119.29  3.000
 R96  H76   C76  C71   118.58  3.000
 R96  C75   C76  C71   122.08  3.000
 R96  N91   C75  C76   119.38  3.000
 R96  N91   C75  C74   123.46  3.000
 R96  C76   C75  C74   117.15  3.000
 R96  C96   N91  C92   112.12  3.000
 R96  C96   N91  C75   117.21  3.000
 R96  C92   N91  C75   115.62  3.000
 R96  H922  C92  H921  106.83  3.000
 R96  H922  C92  C93   110.04  3.000
 R96  H921  C92  C93   109.45  3.000
 R96  H922  C92  N91   109.53  3.000
 R96  H921  C92  N91   110.15  3.000
 R96  C93   C92  N91   110.76  3.000
 R96  H932  C93  H931  106.74  3.000
 R96  H932  C93  C94   110.72  3.000
 R96  H931  C93  C94   110.20  3.000
 R96  H932  C93  C92   109.37  3.000
 R96  H931  C93  C92   109.02  3.000
 R96  C94   C93  C92   110.69  3.000
 R96  H942  C94  H941  106.34  3.000
 R96  H942  C94  C95   109.77  3.000
 R96  H941  C94  C95   108.86  3.000
 R96  H942  C94  C93   110.53  3.000
 R96  H941  C94  C93   108.85  3.000
 R96  C95   C94  C93   112.29  3.000
 R96  C96   C95  C98   108.54  3.000
 R96  C96   C95  C97   109.90  3.000
 R96  C98   C95  C97   109.10  3.000
 R96  C96   C95  C94   108.74  3.000
 R96  C98   C95  C94   109.58  3.000
 R96  C97   C95  C94   110.94  3.000
 R96  H973  C97  H972  107.95  3.000
 R96  H973  C97  H971  107.68  3.000
 R96  H972  C97  H971  107.54  3.000
 R96  H973  C97  C95   110.65  3.000
 R96  H972  C97  C95   112.21  3.000
 R96  H971  C97  C95   110.63  3.000
 R96  H983  C98  H982  107.70  3.000
 R96  H983  C98  H981  107.54  3.000
 R96  H982  C98  H981  107.67  3.000
 R96  H983  C98  C95   111.45  3.000
 R96  H982  C98  C95   111.56  3.000
 R96  H981  C98  C95   110.75  3.000
 R96  H962  C96  H961  106.74  3.000
 R96  H962  C96  C95   109.02  3.000
 R96  H961  C96  C95   108.87  3.000
 R96  H962  C96  N91   111.55  3.000
 R96  H961  C96  N91   108.88  3.000
 R96  C95   C96  N91   111.64  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
 R96  CONST_01  N11   C12  C13  C14     0.00   0.0  0
 R96  CONST_02  N11   C16  C15  C14     0.00   0.0  0
 R96  CONST_03  C16   C15  C14  C13     0.00   0.0  0
 R96  CONST_04  C16   N11  C12  C13     0.00   0.0  0
 R96  CONST_05  C15   C14  C13  C12     0.00   0.0  0
 R96  CONST_06  C15   C16  N11  C12     0.00   0.0  0
 R96  CONST_07  C54   C53  C52  C51     0.00   0.0  0
 R96  CONST_08  C54   C55  C56  C51     0.00   0.0  0
 R96  CONST_09  C55   C56  C51  C52     0.00   0.0  0
 R96  CONST_10  C55   C54  C53  C52     0.00   0.0  0
 R96  CONST_11  C56   C51  C52  C53     0.00   0.0  0
 R96  CONST_12  C56   C55  C54  C53     0.00   0.0  0
 R96  CONST_13  C74   C73  C72  C71     0.00   0.0  0
 R96  CONST_14  C74   C75  C76  C71     0.00   0.0  0
 R96  CONST_15  C75   C76  C71  C72     0.00   0.0  0
 R96  CONST_16  C75   C74  C73  C72     0.00   0.0  0
 R96  CONST_17  C76   C71  C72  C73     0.00   0.0  0
 R96  CONST_18  C76   C75  C74  C73     0.00   0.0  0
 R96  CONST_19  N91   C75  C76  C71   180.00   0.0  0
 R96  CONST_20  N91   C75  C74  C73   180.00   0.0  0
 R96  CONST_21  C12   C13  C14  C21   180.00   0.0  0
 R96  CONST_22  C16   C15  C14  C21   180.00   0.0  0
 R96  CONST_23  C53   C52  C51  C42   180.00   0.0  0
 R96  CONST_24  C55   C56  C51  C42   180.00   0.0  0
 R96  CONST_25  C61   C54  C53  C52   180.00   0.0  0
 R96  CONST_26  C61   C54  C55  C56   180.00   0.0  0
 R96  CONST_27  C73   C72  C71  C61   180.00   0.0  0
 R96  CONST_28  C75   C76  C71  C61   180.00   0.0  0
 R96  CONST_29  C76   C71  C72  O92   180.00   0.0  0
 R96  CONST_30  C74   C73  C72  O92   180.00   0.0  0
 R96  CONST_31  H12   C12  C13  C14   180.00   0.0  0
 R96  CONST_32  H16   C16  C15  C14   180.00   0.0  0
 R96  CONST_33  H15   C15  C14  C13   180.00   0.0  0
 R96  CONST_34  H13   C13  C12  N11   180.00   0.0  0
 R96  CONST_35  H53   C53  C52  C51   180.00   0.0  0
 R96  CONST_36  H55   C55  C56  C51   180.00   0.0  0
 R96  CONST_37  H56   C56  C51  C52   180.00   0.0  0
 R96  CONST_38  H52   C52  C51  C56   180.00   0.0  0
 R96  CONST_39  H73   C73  C72  C71   180.00   0.0  0
 R96  CONST_40  H76   C76  C71  C72   180.00   0.0  0
 R96  CONST_41  H74   C74  C73  C72   180.00   0.0  0
 R96  CONST_42  C31   N23  C21  C14   180.00   0.0  0
 R96  CONST_43  C51   C42  N41  C37   180.00   0.0  0
 R96  CONST_44  C31   N23  C21  O22     0.00   0.0  0
 R96  CONST_45  O43   C42  N41  C37     0.00   0.0  0
 R96  CONST_46  H23   N23  C21  C14     0.00   0.0  0
 R96  CONST_47  H41   N41  C42  C51     0.00   0.0  0
 R96  Var_01    C92   N91  C75  C74  -120.55  30.0  2
 R96  Var_02    C93   C92  N91  C75  -162.43  30.0  1
 R96  Var_03    C95   C96  N91  C75   161.95  30.0  1
 R96  Var_04    C94   C93  C92  N91   -54.65  30.0  1
 R96  Var_05    C94   C95  C96  N91    55.65  30.0  1
 R96  Var_06    C95   C94  C93  C92    52.36  30.0  1
 R96  Var_07    C96   C95  C94  C93   -51.96  30.0  1
 R96  Var_08    C71   C61  C54  C53   163.29  30.0  2
 R96  Var_09    C72   C71  C61  C54   -54.37  30.0  2
 R96  Var_10    C13   C14  C21  O22    29.43  30.0  2
 R96  Var_11    C52   C51  C42  N41  -150.66  30.0  2
 R96  Var_12    H971  C97  C95  C94   178.27  30.0  3
 R96  Var_13    H981  C98  C95  C94   -60.81  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
 R96  chir_01  C31  N23  C32  C37  positiv
 R96  chir_02  C37  N41  C36  C31  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
 R96  plan-1  C21  0.020
 R96  plan-1  C14  0.020
 R96  plan-1  C13  0.020
 R96  plan-1  C12  0.020
 R96  plan-1  N11  0.020
 R96  plan-1  C16  0.020
 R96  plan-1  C15  0.020
 R96  plan-1  H13  0.020
 R96  plan-1  H12  0.020
 R96  plan-1  H16  0.020
 R96  plan-1  H15  0.020
 R96  plan-2  C42  0.020
 R96  plan-2  C51  0.020
 R96  plan-2  C52  0.020
 R96  plan-2  C53  0.020
 R96  plan-2  C56  0.020
 R96  plan-2  C55  0.020
 R96  plan-2  C54  0.020
 R96  plan-2  C61  0.020
 R96  plan-2  H52  0.020
 R96  plan-2  H53  0.020
 R96  plan-2  H56  0.020
 R96  plan-2  H55  0.020
 R96  plan-3  C61  0.020
 R96  plan-3  C71  0.020
 R96  plan-3  C72  0.020
 R96  plan-3  O92  0.020
 R96  plan-3  C73  0.020
 R96  plan-3  C74  0.020
 R96  plan-3  C76  0.020
 R96  plan-3  C75  0.020
 R96  plan-3  N91  0.020
 R96  plan-3  H73  0.020
 R96  plan-3  H74  0.020
 R96  plan-3  H76  0.020
 R96  plan-4  O22  0.020
 R96  plan-4  C21  0.020
 R96  plan-4  C14  0.020
 R96  plan-4  N23  0.020
 R96  plan-4  C31  0.020
 R96  plan-4  H23  0.020
 R96  plan-5  C37  0.020
 R96  plan-5  N41  0.020
 R96  plan-5  C42  0.020
 R96  plan-5  O43  0.020
 R96  plan-5  C51  0.020
 R96  plan-5  H41  0.020
 R96  plan-6  C54  0.020
 R96  plan-6  C61  0.020
 R96  plan-6  O62  0.020
 R96  plan-6  C71  0.020

