# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 23 01:47:05 2020
#   Inital geometry file: a 195 line input string
#   Ligand name: N-[(3R,4R)-4-({[4-({3-[(2R)-3,3-dimethylpiperidin-2-yl]-2-fluoro-6-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[C@H]1c2ccc(O)c(c2F)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
 R68  R68  N-[(3R,4R)-4-({[4-({3-[(2R)-3,3-dimethylpiperidin-2-yl]-2-fluoro-6-hydroxyphenyl}carbonyl)phenyl]carbonyl}amino)azepan-3-yl]pyridine-4-carboxamide  ligand  81  43  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_R68
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
 R68  O22   O  O     0  -0.474   3.4419  -0.9480  -2.1674
 R68  C21   C  C     0   0.530   3.0927  -1.2987  -1.0488
 R68  C14   C  CR6   0   0.060   1.6889  -1.7731  -0.8267
 R68  C13   C  CR16  0  -0.343   1.0187  -2.3720  -1.8867
 R68  C12   C  CR16  0  -0.040  -0.3103  -2.7224  -1.7220
 R68  N11   N  N     0  -0.406  -0.9923  -2.4942  -0.6054
 R68  C16   C  CR16  0  -0.024  -0.3539  -1.9151   0.4021
 R68  C15   C  CR16  0  -0.360   0.9827  -1.5448   0.3477
 R68  N23   N  NH1   0  -0.649   3.8978  -1.2642   0.0230
 R68  C31   C  CH1   0  -0.089   5.2331  -0.7160  -0.0300
 R68  C32   C  CH2   0  -0.276   6.1333  -1.5605   0.8737
 R68  N33   N  NH1   0  -0.610   7.3737  -0.8960   1.2013
 R68  C34   C  CH2   0  -0.314   8.1221  -0.3487   0.0790
 R68  C35   C  CH2   0  -0.411   7.8219   1.1346  -0.1029
 R68  C36   C  CH2   0  -0.460   6.3950   1.4831  -0.5162
 R68  C37   C  CH1   0  -0.057   5.2912   0.8065   0.3016
 R68  N41   N  NH1   0  -0.641   4.0280   1.4566   0.0268
 R68  C42   C  C     0   0.507   3.0997   1.6804   0.9696
 R68  O43   O  O     0  -0.478   3.2792   1.4679   2.1611
 R68  C51   C  CR6   0  -0.031   1.7739   2.1926   0.4988
 R68  C52   C  CR16  0  -0.260   1.0661   3.0626   1.3277
 R68  C53   C  CR16  0  -0.265  -0.2182   3.4527   0.9976
 R68  C56   C  CR16  0  -0.265   1.1757   1.7175  -0.6632
 R68  C55   C  CR16  0  -0.236  -0.1412   2.0384  -0.9482
 R68  C54   C  CR6   0  -0.031  -0.8445   2.9055  -0.1206
 R68  C61   C  C     0   0.398  -2.2599   3.2349  -0.4237
 R68  O62   O  O     0  -0.359  -2.7234   4.3334  -0.2257
 R68  C71   C  CR6   0  -0.393  -3.0813   2.1096  -0.9638
 R68  C72   C  CR6   0   0.356  -3.6125   2.1240  -2.2517
 R68  O82   O  OH1   0  -0.612  -3.3583   3.1993  -3.0127
 R68  C73   C  CR16  0  -0.387  -4.3345   1.0210  -2.6997
 R68  C74   C  CR16  0  -0.268  -4.5478  -0.0564  -1.8569
 R68  C75   C  CR6   0  -0.100  -4.0726  -0.0902  -0.5455
 R68  C76   C  CR6   0   0.580  -3.3254   1.0064  -0.1594
 R68  F89   F  F     0  -0.302  -2.8014   1.0504   1.0771
 R68  C91   C  CH1   0  -0.095  -4.3538  -1.2458   0.3843
 R68  C92   C  CT    0  -0.064  -5.7572  -1.1742   1.0474
 R68  C97   C  CH3   0  -0.661  -6.8863  -1.1752   0.0167
 R68  C98   C  CH3   0  -0.648  -5.8730   0.0820   1.9070
 R68  C93   C  CH2   0  -0.416  -5.8799  -2.4054   1.9597
 R68  C94   C  CH2   0  -0.434  -5.6210  -3.7114   1.2206
 R68  C95   C  CH2   0  -0.293  -4.2688  -3.6517   0.5324
 R68  N96   N  NH1   0  -0.612  -4.1941  -2.4951  -0.3452
 R68  H13   H  HCR6  0   0.278   1.5150  -2.5620  -2.8280
 R68  H12   H  HCR6  0   0.273  -0.8505  -3.1974  -2.5324
 R68  H16   H  HCR6  0   0.270  -0.9305  -1.7254   1.2996
 R68  H15   H  HCR6  0   0.273   1.4242  -1.0517   1.2043
 R68  H23   H  HNH1  0   0.407   3.5579  -1.6023   0.9100
 R68  H31   H  HCH1  0   0.259   5.5669  -0.8331  -1.0626
 R68  H321  H  HCH2  0   0.220   6.2754  -2.5318   0.3771
 R68  H322  H  HCH2  0   0.228   5.6075  -1.7631   1.8131
 R68  H33   H  HNH1  0   0.362   7.9505  -1.5321   1.7316
 R68  H341  H  HCH2  0   0.206   7.9494  -0.9004  -0.8567
 R68  H342  H  HCH2  0   0.243   9.1863  -0.4545   0.2963
 R68  H351  H  HCH2  0   0.227   8.5032   1.5507  -0.8497
 R68  H352  H  HCH2  0   0.218   8.0530   1.6329   0.8423
 R68  H361  H  HCH2  0   0.228   6.2470   1.2319  -1.5725
 R68  H362  H  HCH2  0   0.248   6.2721   2.5656  -0.4365
 R68  H37   H  HCH1  0   0.258   5.4904   0.9325   1.3665
 R68  H41   H  HNH1  0   0.404   3.8220   1.7003  -0.9296
 R68  H52   H  HCR6  0   0.267   1.5222   3.4320   2.2362
 R68  H53   H  HCR6  0   0.272  -0.7556   4.1375   1.6407
 R68  H56   H  HCR6  0   0.263   1.7020   1.0563  -1.3377
 R68  H55   H  HCR6  0   0.267  -0.6147   1.6077  -1.8209
 R68  H82   H  HOH1  0   0.483  -3.7315   3.0858  -3.8945
 R68  H73   H  HCR6  0   0.277  -4.7269   1.0025  -3.7097
 R68  H74   H  HCR6  0   0.271  -5.1029  -0.9062  -2.2295
 R68  H91   H  HCH1  0   0.209  -3.6339  -1.1962   1.2204
 R68  H971  H  HCH3  0   0.228  -6.9108  -0.2450  -0.5526
 R68  H972  H  HCH3  0   0.232  -6.7933  -1.9973  -0.6908
 R68  H973  H  HCH3  0   0.226  -7.8505  -1.2709   0.5210
 R68  H981  H  HCH3  0   0.227  -6.8226   0.0810   2.4471
 R68  H982  H  HCH3  0   0.222  -5.0745   0.1433   2.6496
 R68  H983  H  HCH3  0   0.226  -5.8482   0.9928   1.3056
 R68  H931  H  HCH2  0   0.214  -5.1518  -2.3134   2.7749
 R68  H932  H  HCH2  0   0.226  -6.8698  -2.4141   2.4264
 R68  H941  H  HCH2  0   0.229  -5.6434  -4.5515   1.9183
 R68  H942  H  HCH2  0   0.219  -6.4037  -3.8932   0.4794
 R68  H951  H  HCH2  0   0.181  -3.4816  -3.6312   1.3053
 R68  H952  H  HCH2  0   0.226  -4.1020  -4.5510  -0.0649
 R68  H96   H  HNH1  0   0.369  -3.2638  -2.4867  -0.7530

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
 R68  O22  C21   double    1.223  0.020  1.223
 R68  C21  C14   single    1.498  0.020  1.498
 R68  C21  N23   single    1.341  0.020  1.341
 R68  C14  C13   aromatic  1.390  0.020  1.390
 R68  C14  C15   aromatic  1.389  0.020  1.389
 R68  C13  C12   aromatic  1.384  0.020  1.384
 R68  C13  H13   single    0.930  0.020  1.080
 R68  C12  N11   aromatic  1.328  0.020  1.328
 R68  C12  H12   single    0.930  0.020  1.080
 R68  N11  C16   aromatic  1.326  0.020  1.326
 R68  C16  C15   aromatic  1.388  0.020  1.388
 R68  C16  H16   single    0.930  0.020  1.080
 R68  C15  H15   single    0.930  0.020  1.080
 R68  N23  C31   single    1.444  0.020  1.444
 R68  N23  H23   single    0.860  0.020  1.020
 R68  C31  C32   single    1.530  0.020  1.530
 R68  C31  C37   single    1.559  0.020  1.559
 R68  C31  H31   single    0.970  0.020  1.090
 R68  C32  N33   single    1.445  0.020  1.445
 R68  C32  H321  single    0.970  0.020  1.090
 R68  C32  H322  single    0.970  0.020  1.090
 R68  N33  C34   single    1.456  0.020  1.456
 R68  N33  H33   single    0.890  0.020  1.040
 R68  C34  C35   single    1.524  0.020  1.524
 R68  C34  H341  single    0.970  0.020  1.090
 R68  C34  H342  single    0.970  0.020  1.090
 R68  C35  C36   single    1.526  0.020  1.526
 R68  C35  H351  single    0.970  0.020  1.090
 R68  C35  H352  single    0.970  0.020  1.090
 R68  C36  C37   single    1.531  0.020  1.531
 R68  C36  H361  single    0.970  0.020  1.090
 R68  C36  H362  single    0.970  0.020  1.090
 R68  C37  N41   single    1.447  0.020  1.447
 R68  C37  H37   single    0.970  0.020  1.090
 R68  N41  C42   single    1.342  0.020  1.342
 R68  N41  H41   single    0.860  0.020  1.020
 R68  C42  O43   double    1.223  0.020  1.223
 R68  C42  C51   single    1.497  0.020  1.497
 R68  C51  C52   aromatic  1.395  0.020  1.395
 R68  C51  C56   aromatic  1.391  0.020  1.391
 R68  C52  C53   aromatic  1.382  0.020  1.382
 R68  C52  H52   single    0.930  0.020  1.080
 R68  C53  C54   aromatic  1.394  0.020  1.394
 R68  C53  H53   single    0.930  0.020  1.080
 R68  C56  C55   aromatic  1.385  0.020  1.385
 R68  C56  H56   single    0.930  0.020  1.080
 R68  C55  C54   aromatic  1.390  0.020  1.390
 R68  C55  H55   single    0.930  0.020  1.080
 R68  C54  C61   single    1.484  0.020  1.484
 R68  C61  O62   double    1.209  0.020  1.209
 R68  C61  C71   single    1.494  0.020  1.494
 R68  C71  C72   aromatic  1.393  0.020  1.393
 R68  C71  C76   aromatic  1.387  0.020  1.387
 R68  C72  O82   single    1.342  0.020  1.342
 R68  C72  C73   aromatic  1.392  0.020  1.392
 R68  O82  H82   single    0.850  0.020  0.980
 R68  C73  C74   aromatic  1.384  0.020  1.384
 R68  C73  H73   single    0.930  0.020  1.080
 R68  C74  C75   aromatic  1.395  0.020  1.395
 R68  C74  H74   single    0.930  0.020  1.080
 R68  C75  C76   aromatic  1.382  0.020  1.382
 R68  C75  C91   single    1.510  0.020  1.510
 R68  C76  F89   single    1.344  0.020  1.344
 R68  C91  C92   single    1.554  0.020  1.554
 R68  C91  N96   single    1.455  0.020  1.455
 R68  C91  H91   single    0.970  0.020  1.090
 R68  C92  C97   single    1.529  0.020  1.529
 R68  C92  C98   single    1.527  0.020  1.527
 R68  C92  C93   single    1.537  0.020  1.537
 R68  C97  H971  single    0.970  0.020  1.090
 R68  C97  H972  single    0.970  0.020  1.090
 R68  C97  H973  single    0.970  0.020  1.090
 R68  C98  H981  single    0.970  0.020  1.090
 R68  C98  H982  single    0.970  0.020  1.090
 R68  C98  H983  single    0.970  0.020  1.090
 R68  C93  C94   single    1.523  0.020  1.523
 R68  C93  H931  single    0.970  0.020  1.090
 R68  C93  H932  single    0.970  0.020  1.090
 R68  C94  C95   single    1.518  0.020  1.518
 R68  C94  H941  single    0.970  0.020  1.090
 R68  C94  H942  single    0.970  0.020  1.090
 R68  C95  N96   single    1.454  0.020  1.454
 R68  C95  H951  single    0.970  0.020  1.090
 R68  C95  H952  single    0.970  0.020  1.090
 R68  N96  H96   single    0.890  0.020  1.040

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
 R68  N23   C21  C14   116.88  3.000
 R68  N23   C21  O22   123.51  3.000
 R68  C14   C21  O22   119.59  3.000
 R68  C15   C14  C13   118.06  3.000
 R68  C15   C14  C21   123.34  3.000
 R68  C13   C14  C21   118.37  3.000
 R68  H13   C13  C12   119.99  3.000
 R68  H13   C13  C14   121.24  3.000
 R68  C12   C13  C14   118.77  3.000
 R68  H12   C12  N11   116.62  3.000
 R68  H12   C12  C13   120.04  3.000
 R68  N11   C12  C13   123.33  3.000
 R68  C16   N11  C12   117.82  3.000
 R68  H16   C16  C15   119.88  3.000
 R68  H16   C16  N11   116.72  3.000
 R68  C15   C16  N11   123.40  3.000
 R68  H15   C15  C16   118.90  3.000
 R68  H15   C15  C14   122.44  3.000
 R68  C16   C15  C14   118.60  3.000
 R68  H23   N23  C31   118.12  3.000
 R68  H23   N23  C21   119.47  3.000
 R68  C31   N23  C21   122.38  3.000
 R68  H31   C31  C37   107.13  3.000
 R68  H31   C31  C32   108.64  3.000
 R68  C37   C31  C32   113.05  3.000
 R68  H31   C31  N23   106.06  3.000
 R68  C37   C31  N23   113.40  3.000
 R68  C32   C31  N23   108.23  3.000
 R68  H322  C32  H321  106.61  3.000
 R68  H322  C32  N33   107.62  3.000
 R68  H321  C32  N33   113.43  3.000
 R68  H322  C32  C31   109.04  3.000
 R68  H321  C32  C31   107.26  3.000
 R68  N33   C32  C31   112.66  3.000
 R68  H33   N33  C34   110.38  3.000
 R68  H33   N33  C32   108.66  3.000
 R68  C34   N33  C32   116.07  3.000
 R68  H342  C34  H341  105.90  3.000
 R68  H342  C34  C35   108.07  3.000
 R68  H341  C34  C35   110.83  3.000
 R68  H342  C34  N33   108.14  3.000
 R68  H341  C34  N33   112.74  3.000
 R68  C35   C34  N33   110.89  3.000
 R68  H352  C35  H351  106.59  3.000
 R68  H352  C35  C36   109.13  3.000
 R68  H351  C35  C36   108.11  3.000
 R68  H352  C35  C34   107.38  3.000
 R68  H351  C35  C34   109.22  3.000
 R68  C36   C35  C34   116.02  3.000
 R68  H362  C36  H361  106.40  3.000
 R68  H362  C36  C37   108.53  3.000
 R68  H361  C36  C37   108.43  3.000
 R68  H362  C36  C35   108.17  3.000
 R68  H361  C36  C35   109.58  3.000
 R68  C37   C36  C35   115.37  3.000
 R68  H37   C37  N41   107.03  3.000
 R68  H37   C37  C36   109.80  3.000
 R68  N41   C37  C36   109.23  3.000
 R68  H37   C37  C31   109.10  3.000
 R68  N41   C37  C31   111.46  3.000
 R68  C36   C37  C31   110.16  3.000
 R68  H41   N41  C42   119.00  3.000
 R68  H41   N41  C37   117.85  3.000
 R68  C42   N41  C37   123.05  3.000
 R68  C51   C42  O43   119.71  3.000
 R68  C51   C42  N41   116.66  3.000
 R68  O43   C42  N41   123.62  3.000
 R68  C56   C51  C52   119.44  3.000
 R68  C56   C51  C42   121.79  3.000
 R68  C52   C51  C42   118.42  3.000
 R68  H52   C52  C53   119.74  3.000
 R68  H52   C52  C51   119.88  3.000
 R68  C53   C52  C51   120.38  3.000
 R68  H53   C53  C54   120.13  3.000
 R68  H53   C53  C52   119.88  3.000
 R68  C54   C53  C52   119.89  3.000
 R68  H56   C56  C55   118.43  3.000
 R68  H56   C56  C51   121.38  3.000
 R68  C55   C56  C51   120.12  3.000
 R68  H55   C55  C54   120.47  3.000
 R68  H55   C55  C56   119.32  3.000
 R68  C54   C55  C56   120.21  3.000
 R68  C61   C54  C55   119.96  3.000
 R68  C61   C54  C53   120.35  3.000
 R68  C55   C54  C53   119.69  3.000
 R68  C71   C61  O62   122.20  3.000
 R68  C71   C61  C54   115.52  3.000
 R68  O62   C61  C54   122.27  3.000
 R68  C76   C71  C72   118.51  3.000
 R68  C76   C71  C61   119.09  3.000
 R68  C72   C71  C61   122.41  3.000
 R68  C73   C72  O82   123.41  3.000
 R68  C73   C72  C71   119.14  3.000
 R68  O82   C72  C71   117.41  3.000
 R68  H82   O82  C72   110.55  3.000
 R68  H73   C73  C74   119.89  3.000
 R68  H73   C73  C72   120.07  3.000
 R68  C74   C73  C72   120.04  3.000
 R68  H74   C74  C75   118.66  3.000
 R68  H74   C74  C73   118.75  3.000
 R68  C75   C74  C73   122.59  3.000
 R68  C91   C75  C76   122.42  3.000
 R68  C91   C75  C74   122.28  3.000
 R68  C76   C75  C74   115.30  3.000
 R68  F89   C76  C75   119.59  3.000
 R68  F89   C76  C71   116.05  3.000
 R68  C75   C76  C71   124.35  3.000
 R68  H91   C91  N96   110.27  3.000
 R68  H91   C91  C92   105.28  3.000
 R68  N96   C91  C92   110.64  3.000
 R68  H91   C91  C75   108.09  3.000
 R68  N96   C91  C75   109.14  3.000
 R68  C92   C91  C75   113.32  3.000
 R68  C93   C92  C98   108.59  3.000
 R68  C93   C92  C97   109.92  3.000
 R68  C98   C92  C97   108.91  3.000
 R68  C93   C92  C91   106.77  3.000
 R68  C98   C92  C91   110.29  3.000
 R68  C97   C92  C91   112.29  3.000
 R68  H973  C97  H972  108.01  3.000
 R68  H973  C97  H971  107.20  3.000
 R68  H972  C97  H971  107.85  3.000
 R68  H973  C97  C92   109.93  3.000
 R68  H972  C97  C92   112.06  3.000
 R68  H971  C97  C92   111.59  3.000
 R68  H983  C98  H982  108.13  3.000
 R68  H983  C98  H981  107.03  3.000
 R68  H982  C98  H981  107.42  3.000
 R68  H983  C98  C92   112.00  3.000
 R68  H982  C98  C92   111.94  3.000
 R68  H981  C98  C92   110.09  3.000
 R68  H932  C93  H931  106.51  3.000
 R68  H932  C93  C94   110.72  3.000
 R68  H931  C93  C94   108.65  3.000
 R68  H932  C93  C92   109.37  3.000
 R68  H931  C93  C92   108.72  3.000
 R68  C94   C93  C92   112.66  3.000
 R68  H942  C94  H941  106.88  3.000
 R68  H942  C94  C95   109.69  3.000
 R68  H941  C94  C95   109.76  3.000
 R68  H942  C94  C93   110.48  3.000
 R68  H941  C94  C93   110.25  3.000
 R68  C95   C94  C93   109.74  3.000
 R68  H952  C95  H951  106.82  3.000
 R68  H952  C95  N96   108.49  3.000
 R68  H951  C95  N96   111.81  3.000
 R68  H952  C95  C94   110.57  3.000
 R68  H951  C95  C94   108.58  3.000
 R68  N96   C95  C94   110.52  3.000
 R68  H96   N96  C95   107.21  3.000
 R68  H96   N96  C91   107.13  3.000
 R68  C95   N96  C91   112.00  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
 R68  CONST_01  N11   C12  C13  C14     0.00   0.0  0
 R68  CONST_02  N11   C16  C15  C14     0.00   0.0  0
 R68  CONST_03  C16   C15  C14  C13     0.00   0.0  0
 R68  CONST_04  C16   N11  C12  C13     0.00   0.0  0
 R68  CONST_05  C15   C14  C13  C12     0.00   0.0  0
 R68  CONST_06  C15   C16  N11  C12     0.00   0.0  0
 R68  CONST_07  C54   C53  C52  C51     0.00   0.0  0
 R68  CONST_08  C54   C55  C56  C51     0.00   0.0  0
 R68  CONST_09  C55   C56  C51  C52     0.00   0.0  0
 R68  CONST_10  C55   C54  C53  C52     0.00   0.0  0
 R68  CONST_11  C56   C51  C52  C53     0.00   0.0  0
 R68  CONST_12  C56   C55  C54  C53     0.00   0.0  0
 R68  CONST_13  C74   C73  C72  C71     0.00   0.0  0
 R68  CONST_14  C74   C75  C76  C71     0.00   0.0  0
 R68  CONST_15  C75   C76  C71  C72     0.00   0.0  0
 R68  CONST_16  C75   C74  C73  C72     0.00   0.0  0
 R68  CONST_17  C76   C71  C72  C73     0.00   0.0  0
 R68  CONST_18  C76   C75  C74  C73     0.00   0.0  0
 R68  CONST_19  C91   C75  C76  C71   180.00   0.0  0
 R68  CONST_20  C91   C75  C74  C73   180.00   0.0  0
 R68  CONST_21  C12   C13  C14  C21   180.00   0.0  0
 R68  CONST_22  C16   C15  C14  C21   180.00   0.0  0
 R68  CONST_23  C53   C52  C51  C42   180.00   0.0  0
 R68  CONST_24  C55   C56  C51  C42   180.00   0.0  0
 R68  CONST_25  C61   C54  C53  C52   180.00   0.0  0
 R68  CONST_26  C61   C54  C55  C56   180.00   0.0  0
 R68  CONST_27  C73   C72  C71  C61   180.00   0.0  0
 R68  CONST_28  C75   C76  C71  C61   180.00   0.0  0
 R68  CONST_29  F89   C76  C71  C72   180.00   0.0  0
 R68  CONST_30  C76   C71  C72  O82   180.00   0.0  0
 R68  CONST_31  C74   C73  C72  O82   180.00   0.0  0
 R68  CONST_32  F89   C76  C75  C74   180.00   0.0  0
 R68  CONST_33  C91   C75  C76  F89     0.00   0.0  0
 R68  CONST_34  H12   C12  C13  C14   180.00   0.0  0
 R68  CONST_35  H16   C16  C15  C14   180.00   0.0  0
 R68  CONST_36  H15   C15  C14  C13   180.00   0.0  0
 R68  CONST_37  H13   C13  C12  N11   180.00   0.0  0
 R68  CONST_38  H53   C53  C52  C51   180.00   0.0  0
 R68  CONST_39  H55   C55  C56  C51   180.00   0.0  0
 R68  CONST_40  H56   C56  C51  C52   180.00   0.0  0
 R68  CONST_41  H52   C52  C51  C56   180.00   0.0  0
 R68  CONST_42  H73   C73  C72  C71   180.00   0.0  0
 R68  CONST_43  H74   C74  C73  C72   180.00   0.0  0
 R68  CONST_44  C31   N23  C21  C14   180.00   0.0  0
 R68  CONST_45  C51   C42  N41  C37   180.00   0.0  0
 R68  CONST_46  C31   N23  C21  O22     0.00   0.0  0
 R68  CONST_47  O43   C42  N41  C37     0.00   0.0  0
 R68  CONST_48  H23   N23  C21  C14     0.00   0.0  0
 R68  CONST_49  H41   N41  C42  C51     0.00   0.0  0
 R68  Var_01    C94   C93  C92  C91   -54.64  30.0  1
 R68  Var_02    C94   C95  N96  C91    60.89  30.0  1
 R68  Var_03    C95   C94  C93  C92    54.72  30.0  1
 R68  Var_04    N96   C95  C94  C93   -55.53  30.0  1
 R68  Var_05    C71   C61  C54  C53  -142.17  30.0  2
 R68  Var_06    C72   C71  C61  C54  -115.14  30.0  2
 R68  Var_07    C13   C14  C21  O22    28.74  30.0  2
 R68  Var_08    C52   C51  C42  N41  -147.00  30.0  2
 R68  Var_09    H971  C97  C92  C91   -69.40  30.0  3
 R68  Var_10    H981  C98  C92  C91  -174.56  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
 R68  chir_01  C31  N23  C32  C37  positiv
 R68  chir_02  C37  N41  C36  C31  positiv
 R68  chir_03  C91  C75  C92  N96  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
 R68  plan-1  C21  0.020
 R68  plan-1  C14  0.020
 R68  plan-1  C13  0.020
 R68  plan-1  C12  0.020
 R68  plan-1  N11  0.020
 R68  plan-1  C16  0.020
 R68  plan-1  C15  0.020
 R68  plan-1  H13  0.020
 R68  plan-1  H12  0.020
 R68  plan-1  H16  0.020
 R68  plan-1  H15  0.020
 R68  plan-2  C42  0.020
 R68  plan-2  C51  0.020
 R68  plan-2  C52  0.020
 R68  plan-2  C53  0.020
 R68  plan-2  C56  0.020
 R68  plan-2  C55  0.020
 R68  plan-2  C54  0.020
 R68  plan-2  C61  0.020
 R68  plan-2  H52  0.020
 R68  plan-2  H53  0.020
 R68  plan-2  H56  0.020
 R68  plan-2  H55  0.020
 R68  plan-3  C61  0.020
 R68  plan-3  C71  0.020
 R68  plan-3  C72  0.020
 R68  plan-3  O82  0.020
 R68  plan-3  C73  0.020
 R68  plan-3  C74  0.020
 R68  plan-3  C75  0.020
 R68  plan-3  C76  0.020
 R68  plan-3  F89  0.020
 R68  plan-3  C91  0.020
 R68  plan-3  H73  0.020
 R68  plan-3  H74  0.020
 R68  plan-4  O22  0.020
 R68  plan-4  C21  0.020
 R68  plan-4  C14  0.020
 R68  plan-4  N23  0.020
 R68  plan-4  C31  0.020
 R68  plan-4  H23  0.020
 R68  plan-5  C37  0.020
 R68  plan-5  N41  0.020
 R68  plan-5  C42  0.020
 R68  plan-5  O43  0.020
 R68  plan-5  C51  0.020
 R68  plan-5  H41  0.020
 R68  plan-6  C54  0.020
 R68  plan-6  C61  0.020
 R68  plan-6  O62  0.020
 R68  plan-6  C71  0.020

