# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 07:45:24 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: N-{(3R,4R)-4-[({4-[(2-hydroxy-5-piperidin-1-ylphenyl)carbonyl]phenyl}carbonyl)amino]azepan-3-yl}pyridine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1C(=O)c2ccc(cc2)C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4)N5CCCCC5
#
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
 R94  R94  N-{(3R,4R)-4-[({4-[(2-hydroxy-5-piperidin-1-ylphenyl)carbonyl]phenyl}carbonyl)amino]azepan-3-yl}pyridine-4-carboxamide  ligand  75  40  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R94
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
 R94  O62   O  O     0  -0.380   3.0777   1.7783  -2.6157
 R94  C61   C  C     0   0.370   2.6105   1.6600  -1.5019
 R94  C71   C  CR6   0  -0.136   3.5001   1.4280  -0.3303
 R94  C72   C  CR6   0   0.328   3.4095   2.2047   0.8296
 R94  C73   C  CR16  0  -0.365   4.2660   1.9288   1.8853
 R94  C74   C  CR16  0  -0.331   5.2025   0.9087   1.7919
 R94  C75   C  CR6   0   0.344   5.3149   0.1261   0.6407
 R94  N91   N  NT    0  -0.511   6.2143  -0.9425   0.5209
 R94  C92   C  CH2   0  -0.306   6.8118  -1.4436   1.7440
 R94  C93   C  CH2   0  -0.433   7.4236  -2.8185   1.5140
 R94  C94   C  CH2   0  -0.442   8.4368  -2.7898   0.3778
 R94  C95   C  CH2   0  -0.438   7.8030  -2.1952  -0.8723
 R94  C96   C  CH2   0  -0.299   7.1786  -0.8425  -0.5708
 R94  C76   C  CR16  0  -0.336   4.4521   0.4206  -0.4165
 R94  O92   O  OH1   0  -0.623   2.5097   3.2080   0.8527
 R94  C54   C  CR6   0  -0.014   1.1384   1.6724  -1.2922
 R94  C55   C  CR16  0  -0.257   0.3129   2.2677  -2.2452
 R94  C56   C  CR16  0  -0.261  -1.0607   2.2353  -2.0977
 R94  C53   C  CR16  0  -0.243   0.5622   1.0328  -0.1994
 R94  C52   C  CR16  0  -0.283  -0.8141   0.9933  -0.0563
 R94  C51   C  CR6   0  -0.021  -1.6379   1.6051  -0.9969
 R94  C42   C  C     0   0.532  -3.1317   1.5349  -0.9253
 R94  O43   O  O     0  -0.485  -3.8058   1.6038  -1.9459
 R94  N41   N  NH1   0  -0.650  -3.6656   1.3824   0.2962
 R94  C37   C  CH1   0  -0.055  -5.0647   1.0866   0.5161
 R94  C36   C  CH2   0  -0.467  -5.4683   1.6522   1.8806
 R94  C35   C  CH2   0  -0.408  -6.9657   1.6967   2.1657
 R94  C34   C  CH2   0  -0.314  -7.7369   0.4138   1.8846
 R94  N33   N  NH1   0  -0.609  -7.7362   0.1156   0.4607
 R94  C32   C  CH2   0  -0.273  -6.7335  -0.8189   0.0057
 R94  C31   C  CH1   0  -0.087  -5.3211  -0.4521   0.4685
 R94  N23   N  NH1   0  -0.648  -4.3784  -1.1574  -0.3673
 R94  C21   C  C     0   0.524  -3.2243  -1.6638   0.0956
 R94  O22   O  O     0  -0.471  -2.9267  -1.7032   1.2806
 R94  C14   C  CR6   0   0.070  -2.2763  -2.1966  -0.9362
 R94  C13   C  CR16  0  -0.342  -1.4036  -3.2171  -0.5788
 R94  C12   C  CR16  0  -0.056  -0.4927  -3.6739  -1.5171
 R94  N11   N  N     0  -0.399  -0.3887  -3.1716  -2.7427
 R94  C16   C  CR16  0  -0.052  -1.2116  -2.1858  -3.0737
 R94  C15   C  CR16  0  -0.361  -2.1725  -1.6686  -2.2169
 R94  H73   H  HCR6  0   0.274   4.2217   2.5245   2.7902
 R94  H74   H  HCR6  0   0.274   5.8539   0.7374   2.6383
 R94  H921  H  HCH2  0   0.201   7.5873  -0.7625   2.1320
 R94  H922  H  HCH2  0   0.246   6.0399  -1.5173   2.5123
 R94  H931  H  HCH2  0   0.233   7.8910  -3.1560   2.4416
 R94  H932  H  HCH2  0   0.218   6.6248  -3.5293   1.2825
 R94  H941  H  HCH2  0   0.213   9.2981  -2.1813   0.6744
 R94  H942  H  HCH2  0   0.234   8.8180  -3.7932   0.1773
 R94  H951  H  HCH2  0   0.234   8.5445  -2.0760  -1.6651
 R94  H952  H  HCH2  0   0.218   7.0292  -2.8672  -1.2548
 R94  H961  H  HCH2  0   0.250   6.6798  -0.4623  -1.4616
 R94  H962  H  HCH2  0   0.205   7.9715  -0.1191  -0.3194
 R94  H76   H  HCR6  0   0.266   4.4857  -0.1823  -1.3159
 R94  H92   H  HOH1  0   0.477   2.5086   3.6392   1.7146
 R94  H55   H  HCR6  0   0.267   0.7463   2.7633  -3.1036
 R94  H56   H  HCR6  0   0.264  -1.6900   2.7000  -2.8445
 R94  H53   H  HCR6  0   0.266   1.1804   0.5318   0.5339
 R94  H52   H  HCR6  0   0.259  -1.2256   0.4500   0.7842
 R94  H41   H  HNH1  0   0.406  -3.0586   1.3839   1.1007
 R94  H37   H  HCH1  0   0.255  -5.6352   1.5725  -0.2767
 R94  H361  H  HCH2  0   0.229  -4.9646   1.0645   2.6568
 R94  H362  H  HCH2  0   0.250  -5.0795   2.6699   1.9639
 R94  H351  H  HCH2  0   0.227  -7.1016   1.9773   3.2134
 R94  H352  H  HCH2  0   0.218  -7.4210   2.4912   1.5687
 R94  H341  H  HCH2  0   0.205  -7.3521  -0.4167   2.4951
 R94  H342  H  HCH2  0   0.243  -8.7705   0.5640   2.2008
 R94  H33   H  HNH1  0   0.362  -8.6436  -0.2171   0.1702
 R94  H321  H  HCH2  0   0.219  -6.9204  -1.8542   0.3270
 R94  H322  H  HCH2  0   0.228  -6.7599  -0.8196  -1.0891
 R94  H31   H  HCH1  0   0.256  -5.1708  -0.8305   1.4815
 R94  H23   H  HNH1  0   0.406  -4.5569  -1.1800  -1.3597
 R94  H13   H  HCR6  0   0.275  -1.4298  -3.6560   0.4088
 R94  H12   H  HCR6  0   0.270   0.1876  -4.4790  -1.2630
 R94  H16   H  HCR6  0   0.272  -1.1052  -1.7764  -4.0717
 R94  H15   H  HCR6  0   0.270  -2.7892  -0.8487  -2.5606

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
 R94  O62  C61   double    1.214  0.020  1.214
 R94  C61  C71   single    1.489  0.020  1.489
 R94  C61  C54   single    1.487  0.020  1.487
 R94  C71  C72   aromatic  1.399  0.020  1.399
 R94  C71  C76   aromatic  1.389  0.020  1.389
 R94  C72  C73   aromatic  1.387  0.020  1.387
 R94  C72  O92   single    1.348  0.020  1.348
 R94  C73  C74   aromatic  1.388  0.020  1.388
 R94  C73  H73   single    0.930  0.020  1.080
 R94  C74  C75   aromatic  1.397  0.020  1.397
 R94  C74  H74   single    0.930  0.020  1.080
 R94  C75  N91   single    1.402  0.020  1.402
 R94  C75  C76   aromatic  1.396  0.020  1.396
 R94  N91  C92   single    1.451  0.020  1.451
 R94  N91  C96   single    1.460  0.020  1.460
 R94  C92  C93   single    1.522  0.020  1.522
 R94  C92  H921  single    0.970  0.020  1.090
 R94  C92  H922  single    0.970  0.020  1.090
 R94  C93  C94   single    1.523  0.020  1.523
 R94  C93  H931  single    0.970  0.020  1.090
 R94  C93  H932  single    0.970  0.020  1.090
 R94  C94  C95   single    1.523  0.020  1.523
 R94  C94  H941  single    0.970  0.020  1.090
 R94  C94  H942  single    0.970  0.020  1.090
 R94  C95  C96   single    1.520  0.020  1.520
 R94  C95  H951  single    0.970  0.020  1.090
 R94  C95  H952  single    0.970  0.020  1.090
 R94  C96  H961  single    0.970  0.020  1.090
 R94  C96  H962  single    0.970  0.020  1.090
 R94  C76  H76   single    0.930  0.020  1.080
 R94  O92  H92   single    0.850  0.020  0.980
 R94  C54  C55   aromatic  1.394  0.020  1.394
 R94  C54  C53   aromatic  1.391  0.020  1.391
 R94  C55  C56   aromatic  1.382  0.020  1.382
 R94  C55  H55   single    0.930  0.020  1.080
 R94  C56  C51   aromatic  1.394  0.020  1.394
 R94  C56  H56   single    0.930  0.020  1.080
 R94  C53  C52   aromatic  1.384  0.020  1.384
 R94  C53  H53   single    0.930  0.020  1.080
 R94  C52  C51   aromatic  1.392  0.020  1.392
 R94  C52  H52   single    0.930  0.020  1.080
 R94  C51  C42   single    1.497  0.020  1.497
 R94  C42  O43   double    1.225  0.020  1.225
 R94  C42  N41   single    1.342  0.020  1.342
 R94  N41  C37   single    1.447  0.020  1.447
 R94  N41  H41   single    0.860  0.020  1.020
 R94  C37  C36   single    1.531  0.020  1.531
 R94  C37  C31   single    1.561  0.020  1.561
 R94  C37  H37   single    0.970  0.020  1.090
 R94  C36  C35   single    1.525  0.020  1.525
 R94  C36  H361  single    0.970  0.020  1.090
 R94  C36  H362  single    0.970  0.020  1.090
 R94  C35  C34   single    1.523  0.020  1.523
 R94  C35  H351  single    0.970  0.020  1.090
 R94  C35  H352  single    0.970  0.020  1.090
 R94  C34  N33   single    1.455  0.020  1.455
 R94  C34  H341  single    0.970  0.020  1.090
 R94  C34  H342  single    0.970  0.020  1.090
 R94  N33  C32   single    1.444  0.020  1.444
 R94  N33  H33   single    0.890  0.020  1.040
 R94  C32  C31   single    1.531  0.020  1.531
 R94  C32  H321  single    0.970  0.020  1.090
 R94  C32  H322  single    0.970  0.020  1.090
 R94  C31  N23   single    1.444  0.020  1.444
 R94  C31  H31   single    0.970  0.020  1.090
 R94  N23  C21   single    1.343  0.020  1.343
 R94  N23  H23   single    0.860  0.020  1.020
 R94  C21  O22   double    1.222  0.020  1.222
 R94  C21  C14   single    1.499  0.020  1.499
 R94  C14  C13   aromatic  1.390  0.020  1.390
 R94  C14  C15   aromatic  1.389  0.020  1.389
 R94  C13  C12   aromatic  1.385  0.020  1.385
 R94  C13  H13   single    0.930  0.020  1.080
 R94  C12  N11   aromatic  1.329  0.020  1.329
 R94  C12  H12   single    0.930  0.020  1.080
 R94  N11  C16   aromatic  1.326  0.020  1.326
 R94  C16  C15   aromatic  1.387  0.020  1.387
 R94  C16  H16   single    0.930  0.020  1.080
 R94  C15  H15   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
 R94  C54   C61  C71   118.80  3.000
 R94  C54   C61  O62   120.64  3.000
 R94  C71   C61  O62   120.48  3.000
 R94  C76   C71  C72   119.91  3.000
 R94  C76   C71  C61   118.27  3.000
 R94  C72   C71  C61   121.81  3.000
 R94  O92   C72  C73   123.18  3.000
 R94  O92   C72  C71   118.08  3.000
 R94  C73   C72  C71   118.72  3.000
 R94  H73   C73  C74   119.18  3.000
 R94  H73   C73  C72   120.04  3.000
 R94  C74   C73  C72   120.77  3.000
 R94  H74   C74  C75   120.52  3.000
 R94  H74   C74  C73   118.04  3.000
 R94  C75   C74  C73   121.44  3.000
 R94  C76   C75  N91   119.52  3.000
 R94  C76   C75  C74   117.15  3.000
 R94  N91   C75  C74   123.31  3.000
 R94  C96   N91  C92   112.46  3.000
 R94  C96   N91  C75   115.81  3.000
 R94  C92   N91  C75   117.10  3.000
 R94  H922  C92  H921  106.94  3.000
 R94  H922  C92  C93   109.24  3.000
 R94  H921  C92  C93   109.17  3.000
 R94  H922  C92  N91   109.00  3.000
 R94  H921  C92  N91   111.90  3.000
 R94  C93   C92  N91   110.50  3.000
 R94  H932  C93  H931  106.94  3.000
 R94  H932  C93  C94   109.89  3.000
 R94  H931  C93  C94   110.78  3.000
 R94  H932  C93  C92   108.98  3.000
 R94  H931  C93  C92   108.83  3.000
 R94  C94   C93  C92   111.29  3.000
 R94  H942  C94  H941  106.59  3.000
 R94  H942  C94  C95   110.69  3.000
 R94  H941  C94  C95   109.43  3.000
 R94  H942  C94  C93   110.61  3.000
 R94  H941  C94  C93   109.37  3.000
 R94  C95   C94  C93   110.07  3.000
 R94  H952  C95  H951  107.07  3.000
 R94  H952  C95  C96   108.99  3.000
 R94  H951  C95  C96   109.01  3.000
 R94  H952  C95  C94   109.98  3.000
 R94  H951  C95  C94   110.86  3.000
 R94  C96   C95  C94   110.83  3.000
 R94  H962  C96  H961  106.66  3.000
 R94  H962  C96  C95   109.50  3.000
 R94  H961  C96  C95   109.66  3.000
 R94  H962  C96  N91   110.45  3.000
 R94  H961  C96  N91   109.44  3.000
 R94  C95   C96  N91   111.02  3.000
 R94  H76   C76  C75   119.48  3.000
 R94  H76   C76  C71   118.46  3.000
 R94  C75   C76  C71   121.99  3.000
 R94  H92   O92  C72   110.43  3.000
 R94  C53   C54  C55   119.21  3.000
 R94  C53   C54  C61   121.13  3.000
 R94  C55   C54  C61   119.56  3.000
 R94  H55   C55  C56   119.58  3.000
 R94  H55   C55  C54   120.05  3.000
 R94  C56   C55  C54   120.37  3.000
 R94  H56   C56  C51   119.92  3.000
 R94  H56   C56  C55   119.64  3.000
 R94  C51   C56  C55   120.44  3.000
 R94  H53   C53  C52   118.99  3.000
 R94  H53   C53  C54   120.57  3.000
 R94  C52   C53  C54   120.41  3.000
 R94  H52   C52  C51   121.37  3.000
 R94  H52   C52  C53   118.21  3.000
 R94  C51   C52  C53   120.39  3.000
 R94  C42   C51  C52   122.51  3.000
 R94  C42   C51  C56   118.18  3.000
 R94  C52   C51  C56   119.17  3.000
 R94  N41   C42  O43   123.08  3.000
 R94  N41   C42  C51   116.48  3.000
 R94  O43   C42  C51   120.43  3.000
 R94  H41   N41  C37   117.47  3.000
 R94  H41   N41  C42   119.14  3.000
 R94  C37   N41  C42   123.12  3.000
 R94  H37   C37  C31   109.34  3.000
 R94  H37   C37  C36   110.19  3.000
 R94  C31   C37  C36   110.37  3.000
 R94  H37   C37  N41   107.71  3.000
 R94  C31   C37  N41   110.85  3.000
 R94  C36   C37  N41   108.35  3.000
 R94  H362  C36  H361  106.37  3.000
 R94  H362  C36  C35   107.94  3.000
 R94  H361  C36  C35   109.54  3.000
 R94  H362  C36  C37   108.55  3.000
 R94  H361  C36  C37   108.17  3.000
 R94  C35   C36  C37   115.86  3.000
 R94  H352  C35  H351  106.57  3.000
 R94  H352  C35  C34   107.49  3.000
 R94  H351  C35  C34   109.28  3.000
 R94  H352  C35  C36   109.15  3.000
 R94  H351  C35  C36   107.98  3.000
 R94  C34   C35  C36   115.98  3.000
 R94  H342  C34  H341  105.93  3.000
 R94  H342  C34  N33   108.20  3.000
 R94  H341  C34  N33   112.84  3.000
 R94  H342  C34  C35   108.07  3.000
 R94  H341  C34  C35   110.87  3.000
 R94  N33   C34  C35   110.67  3.000
 R94  H33   N33  C32   108.68  3.000
 R94  H33   N33  C34   110.42  3.000
 R94  C32   N33  C34   116.19  3.000
 R94  H322  C32  H321  106.69  3.000
 R94  H322  C32  C31   108.94  3.000
 R94  H321  C32  C31   107.10  3.000
 R94  H322  C32  N33   107.38  3.000
 R94  H321  C32  N33   113.52  3.000
 R94  C31   C32  N33   112.97  3.000
 R94  H31   C31  N23   106.13  3.000
 R94  H31   C31  C32   108.93  3.000
 R94  N23   C31  C32   108.08  3.000
 R94  H31   C31  C37   106.91  3.000
 R94  N23   C31  C37   113.08  3.000
 R94  C32   C31  C37   113.39  3.000
 R94  H23   N23  C21   118.88  3.000
 R94  H23   N23  C31   117.71  3.000
 R94  C21   N23  C31   123.08  3.000
 R94  C14   C21  O22   120.12  3.000
 R94  C14   C21  N23   116.12  3.000
 R94  O22   C21  N23   123.76  3.000
 R94  C15   C14  C13   117.99  3.000
 R94  C15   C14  C21   123.14  3.000
 R94  C13   C14  C21   118.76  3.000
 R94  H13   C13  C12   120.06  3.000
 R94  H13   C13  C14   121.19  3.000
 R94  C12   C13  C14   118.75  3.000
 R94  H12   C12  N11   116.61  3.000
 R94  H12   C12  C13   119.92  3.000
 R94  N11   C12  C13   123.48  3.000
 R94  C16   N11  C12   117.57  3.000
 R94  H16   C16  C15   119.72  3.000
 R94  H16   C16  N11   116.73  3.000
 R94  C15   C16  N11   123.56  3.000
 R94  H15   C15  C16   118.76  3.000
 R94  H15   C15  C14   122.56  3.000
 R94  C16   C15  C14   118.65  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
 R94  CONST_01  C74  C73  C72  C71     0.00   0.0  0
 R94  CONST_02  C74  C75  C76  C71     0.00   0.0  0
 R94  CONST_03  C75  C76  C71  C72     0.00   0.0  0
 R94  CONST_04  C75  C74  C73  C72     0.00   0.0  0
 R94  CONST_05  C76  C71  C72  C73     0.00   0.0  0
 R94  CONST_06  C76  C75  C74  C73     0.00   0.0  0
 R94  CONST_07  C51  C56  C55  C54     0.00   0.0  0
 R94  CONST_08  C51  C52  C53  C54     0.00   0.0  0
 R94  CONST_09  C52  C53  C54  C55     0.00   0.0  0
 R94  CONST_10  C52  C51  C56  C55     0.00   0.0  0
 R94  CONST_11  C53  C54  C55  C56     0.00   0.0  0
 R94  CONST_12  C53  C52  C51  C56     0.00   0.0  0
 R94  CONST_13  N11  C12  C13  C14     0.00   0.0  0
 R94  CONST_14  N11  C16  C15  C14     0.00   0.0  0
 R94  CONST_15  C16  C15  C14  C13     0.00   0.0  0
 R94  CONST_16  C16  N11  C12  C13     0.00   0.0  0
 R94  CONST_17  C15  C14  C13  C12     0.00   0.0  0
 R94  CONST_18  C15  C16  N11  C12     0.00   0.0  0
 R94  CONST_19  N91  C75  C76  C71   180.00   0.0  0
 R94  CONST_20  N91  C75  C74  C73   180.00   0.0  0
 R94  CONST_21  C73  C72  C71  C61   180.00   0.0  0
 R94  CONST_22  C75  C76  C71  C61   180.00   0.0  0
 R94  CONST_23  C56  C55  C54  C61   180.00   0.0  0
 R94  CONST_24  C52  C53  C54  C61   180.00   0.0  0
 R94  CONST_25  O92  C72  C73  C74   180.00   0.0  0
 R94  CONST_26  O92  C72  C71  C76   180.00   0.0  0
 R94  CONST_27  C42  C51  C56  C55   180.00   0.0  0
 R94  CONST_28  C42  C51  C52  C53   180.00   0.0  0
 R94  CONST_29  C12  C13  C14  C21   180.00   0.0  0
 R94  CONST_30  C16  C15  C14  C21   180.00   0.0  0
 R94  CONST_31  H73  C73  C72  C71   180.00   0.0  0
 R94  CONST_32  H76  C76  C71  C72   180.00   0.0  0
 R94  CONST_33  H74  C74  C73  C72   180.00   0.0  0
 R94  CONST_34  H56  C56  C55  C54   180.00   0.0  0
 R94  CONST_35  H52  C52  C53  C54   180.00   0.0  0
 R94  CONST_36  H53  C53  C54  C55   180.00   0.0  0
 R94  CONST_37  H55  C55  C54  C53   180.00   0.0  0
 R94  CONST_38  H12  C12  C13  C14   180.00   0.0  0
 R94  CONST_39  H16  C16  C15  C14   180.00   0.0  0
 R94  CONST_40  H15  C15  C14  C13   180.00   0.0  0
 R94  CONST_41  H13  C13  C12  N11   180.00   0.0  0
 R94  CONST_42  C37  N41  C42  C51   180.00   0.0  0
 R94  CONST_43  C14  C21  N23  C31   180.00   0.0  0
 R94  CONST_44  C37  N41  C42  O43     0.00   0.0  0
 R94  CONST_45  O22  C21  N23  C31     0.00   0.0  0
 R94  CONST_46  H41  N41  C42  C51     0.00   0.0  0
 R94  CONST_47  H23  N23  C21  C14     0.00   0.0  0
 R94  Var_01    C92  N91  C75  C74    15.01  30.0  2
 R94  Var_02    C93  C92  N91  C75   163.54  30.0  1
 R94  Var_03    C95  C96  N91  C75  -162.78  30.0  1
 R94  Var_04    C94  C93  C92  N91    55.94  30.0  1
 R94  Var_05    C94  C95  C96  N91   -55.56  30.0  1
 R94  Var_06    C95  C94  C93  C92   -53.50  30.0  1
 R94  Var_07    C96  C95  C94  C93    53.14  30.0  1
 R94  Var_08    C55  C54  C61  C71   160.89  30.0  2
 R94  Var_09    C54  C61  C71  C72   -53.82  30.0  2
 R94  Var_10    O43  C42  C51  C56    23.91  30.0  2
 R94  Var_11    C13  C14  C21  N23  -151.80  30.0  2

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
 R94  chir_01  C37  N41  C36  C31  positiv
 R94  chir_02  C31  N23  C37  C32  negativ

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
 R94  plan-1  C61  0.020
 R94  plan-1  C71  0.020
 R94  plan-1  C72  0.020
 R94  plan-1  C73  0.020
 R94  plan-1  C74  0.020
 R94  plan-1  C75  0.020
 R94  plan-1  N91  0.020
 R94  plan-1  C76  0.020
 R94  plan-1  O92  0.020
 R94  plan-1  H73  0.020
 R94  plan-1  H74  0.020
 R94  plan-1  H76  0.020
 R94  plan-2  C61  0.020
 R94  plan-2  C54  0.020
 R94  plan-2  C55  0.020
 R94  plan-2  C56  0.020
 R94  plan-2  C53  0.020
 R94  plan-2  C52  0.020
 R94  plan-2  C51  0.020
 R94  plan-2  C42  0.020
 R94  plan-2  H55  0.020
 R94  plan-2  H56  0.020
 R94  plan-2  H53  0.020
 R94  plan-2  H52  0.020
 R94  plan-3  C21  0.020
 R94  plan-3  C14  0.020
 R94  plan-3  C13  0.020
 R94  plan-3  C12  0.020
 R94  plan-3  N11  0.020
 R94  plan-3  C16  0.020
 R94  plan-3  C15  0.020
 R94  plan-3  H13  0.020
 R94  plan-3  H12  0.020
 R94  plan-3  H16  0.020
 R94  plan-3  H15  0.020
 R94  plan-4  C31  0.020
 R94  plan-4  N23  0.020
 R94  plan-4  C21  0.020
 R94  plan-4  O22  0.020
 R94  plan-4  C14  0.020
 R94  plan-4  H23  0.020
 R94  plan-5  O62  0.020
 R94  plan-5  C61  0.020
 R94  plan-5  C71  0.020
 R94  plan-5  C54  0.020
 R94  plan-6  C51  0.020
 R94  plan-6  C42  0.020
 R94  plan-6  O43  0.020
 R94  plan-6  N41  0.020
 R94  plan-6  C37  0.020
 R94  plan-6  H41  0.020

