# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 27 02:30:57 2020
#   Inital geometry file: a 209 line input string
#   Ligand name: (1R,3S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3-[2-(2-oxopiperidin-1-yl)propan-2-yl]cyclohexane-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CCC[C@@H](C3)C(C)(C)N4CCCCC4=O)c1
#
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
 BJC  BJC  (1R,3S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3-[2-(2-oxopiperidin-1-yl)propan-2-yl]cyclohexane-1-carboxamide  ligand  92  41  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BJC
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
 BJC  N1    N  NT    0  -0.493   -6.8050  -0.9475  -0.1166
 BJC  C2    C  CH2   0  -0.273   -7.6301  -1.7025  -1.0673
 BJC  C5    C  CH2   0  -0.467   -8.5972  -2.6734  -0.4231
 BJC  C8    C  CH2   0  -0.446   -9.3635  -1.9743   0.6769
 BJC  C11   C  CH2   0  -0.548   -8.3529  -1.5585   1.7255
 BJC  C14   C  C     0   0.555   -7.0774  -0.9167   1.2072
 BJC  O15   O  O     0  -0.526   -6.3369  -0.3951   2.0371
 BJC  C16   C  CT    0   0.127   -5.6055  -0.2267  -0.6562
 BJC  C17   C  CH1   0  -0.210   -4.3150  -0.9497  -0.1818
 BJC  C19   C  CH2   0  -0.433   -3.0358  -0.3018  -0.7175
 BJC  C22   C  CH1   0  -0.385   -1.7937  -0.9644  -0.1106
 BJC  C24   C  CH2   0  -0.413   -1.7765  -2.4602  -0.4287
 BJC  C27   C  CH2   0  -0.433   -3.0559  -3.1222   0.0660
 BJC  C30   C  CH2   0  -0.429   -4.3002  -2.4470  -0.5027
 BJC  C33   C  C     0   0.589   -0.5508  -0.2757  -0.6351
 BJC  O34   O  O     0  -0.503   -0.2940  -0.2388  -1.8316
 BJC  N35   N  NH1   0  -0.635    0.2325   0.2853   0.3044
 BJC  C37   C  CH1   0  -0.084    1.3460   1.1592   0.0190
 BJC  C39   C  CH1   0   0.006    2.6477   0.5600   0.5647
 BJC  O41   O  OH1   0  -0.665    2.5638   0.2712   1.9464
 BJC  C43   C  CH2   0  -0.288    3.8636   1.4152   0.2369
 BJC  N46   N  NH1   0  -0.597    5.0891   0.6691   0.4390
 BJC  C48   C  CH2   0  -0.318    6.2755   1.4658   0.1920
 BJC  C51   C  CR6   0   0.109    7.5315   0.6524   0.3575
 BJC  C52   C  CR16  0  -0.375    7.6626  -0.5817  -0.2799
 BJC  C54   C  CR6   0   0.193    8.8169  -1.3464  -0.1636
 BJC  C55   C  CR16  0  -0.330    9.8637  -0.8544   0.6188
 BJC  C57   C  CR16  0  -0.224    9.7478   0.3674   1.2616
 BJC  C59   C  CR16  0  -0.339    8.5842   1.1184   1.1349
 BJC  C61   C  CH1   0  -0.325    8.9199  -2.6907  -0.8472
 BJC  C63   C  CH3   0  -0.648   10.1585  -2.7944  -1.7356
 BJC  C67   C  CH3   0  -0.642    8.8856  -3.8245   0.1790
 BJC  C71   C  CH2   0  -0.563    1.0474   2.5761   0.5379
 BJC  C74   C  CR6   0   0.165   -0.2828   3.0778   0.0511
 BJC  C75   C  CR16  0  -0.315   -1.4006   3.0516   0.8804
 BJC  C77   C  CR16  0  -0.239   -2.6408   3.4741   0.4208
 BJC  C79   C  CR16  0  -0.271   -2.7811   3.9297  -0.8829
 BJC  C81   C  CR16  0  -0.240   -1.6726   3.9614  -1.7197
 BJC  C83   C  CR16  0  -0.297   -0.4352   3.5386  -1.2546
 BJC  C85   C  CH3   0  -0.708   -5.6652  -0.1694  -2.1901
 BJC  C89   C  CH3   0  -0.670   -5.6298   1.2405  -0.1956
 BJC  H2    H  HCH2  0   0.239   -8.1937  -1.0070  -1.6949
 BJC  H2A   H  HCH2  0   0.249   -6.9728  -2.2648  -1.7277
 BJC  H5    H  HCH2  0   0.250   -9.2534  -3.0582  -1.2055
 BJC  H5A   H  HCH2  0   0.231   -8.0557  -3.5305  -0.0103
 BJC  H8    H  HCH2  0   0.228   -9.8842  -1.1012   0.2729
 BJC  H8A   H  HCH2  0   0.245  -10.1223  -2.6212   1.1197
 BJC  H11   H  HCH2  0   0.265   -8.7803  -0.8609   2.4485
 BJC  H11A  H  HCH2  0   0.260   -8.0415  -2.4362   2.3007
 BJC  H17   H  HCH1  0   0.230   -4.2907  -0.8511   0.9074
 BJC  H19   H  HCH2  0   0.221   -2.9788  -0.4036  -1.8046
 BJC  H19A  H  HCH2  0   0.262   -3.0172   0.7690  -0.4973
 BJC  H22   H  HCH1  0   0.238   -1.8415  -0.8457   0.9783
 BJC  H24   H  HCH2  0   0.219   -1.6812  -2.5963  -1.5101
 BJC  H24A  H  HCH2  0   0.235   -0.9043  -2.9344   0.0292
 BJC  H27   H  HCH2  0   0.231   -3.0528  -4.1832  -0.1940
 BJC  H27A  H  HCH2  0   0.213   -3.0872  -3.0705   1.1596
 BJC  H30   H  HCH2  0   0.232   -5.1899  -2.9346  -0.0961
 BJC  H30A  H  HCH2  0   0.210   -4.3241  -2.6005  -1.5871
 BJC  HN35  H  HNH1  0   0.390   -0.0555   0.2057   1.2669
 BJC  H37   H  HCH1  0   0.263    1.4445   1.2030  -1.0667
 BJC  H39   H  HCH1  0   0.241    2.7801  -0.4095   0.0736
 BJC  HO41  H  HOH1  0   0.447    2.6402   1.0921   2.4451
 BJC  H43   H  HCH2  0   0.234    3.8119   1.7208  -0.8130
 BJC  H43A  H  HCH2  0   0.202    3.8337   2.3458   0.8301
 BJC  HN46  H  HNH1  0   0.342    5.1177   0.3308   1.3938
 BJC  H48   H  HCH2  0   0.237    6.2203   1.8391  -0.8364
 BJC  H48A  H  HCH2  0   0.214    6.3335   2.3581   0.8342
 BJC  H52   H  HCR6  0   0.236    6.8392  -0.9537  -0.8801
 BJC  H55   H  HCR6  0   0.243   10.7762  -1.4295   0.7277
 BJC  H57   H  HCR6  0   0.249   10.5637   0.7368   1.8700
 BJC  H59   H  HCR6  0   0.245    8.4959   2.0699   1.6465
 BJC  H61   H  HCH1  0   0.237    8.0415  -2.7968  -1.4915
 BJC  H63   H  HCH3  0   0.231   10.1640  -3.7449  -2.2717
 BJC  H63A  H  HCH3  0   0.231   10.1894  -1.9924  -2.4741
 BJC  H63B  H  HCH3  0   0.218   11.0794  -2.7469  -1.1510
 BJC  H67   H  HCH3  0   0.230    7.9805  -3.7824   0.7862
 BJC  H67A  H  HCH3  0   0.228    8.9123  -4.7964  -0.3171
 BJC  H67B  H  HCH3  0   0.219    9.7431  -3.7711   0.8524
 BJC  H71   H  HCH2  0   0.245    1.0591   2.5891   1.6321
 BJC  H71A  H  HCH2  0   0.268    1.8430   3.2468   0.2057
 BJC  H75   H  HCR6  0   0.243   -1.2996   2.6983   1.9002
 BJC  H77   H  HCR6  0   0.251   -3.4979   3.4415   1.0812
 BJC  H79   H  HCR6  0   0.252   -3.7464   4.2600  -1.2445
 BJC  H81   H  HCR6  0   0.251   -1.7714   4.3190  -2.7370
 BJC  H83   H  HCR6  0   0.243    0.4238   3.5680  -1.9154
 BJC  H85   H  HCH3  0   0.245   -6.5844   0.3044  -2.5354
 BJC  H85A  H  HCH3  0   0.253   -4.8428   0.4470  -2.5478
 BJC  H85B  H  HCH3  0   0.240   -5.5726  -1.1341  -2.6851
 BJC  H89   H  HCH3  0   0.244   -5.3709   1.3682   0.8508
 BJC  H89A  H  HCH3  0   0.228   -4.9263   1.8291  -0.7834
 BJC  H89B  H  HCH3  0   0.231   -6.6213   1.6648  -0.3636

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
 BJC  N1   C2    single    1.468  0.020  1.468
 BJC  N1   C14   single    1.352  0.020  1.352
 BJC  N1   C16   single    1.500  0.020  1.500
 BJC  C2   C5    single    1.514  0.020  1.514
 BJC  C5   C8    single    1.512  0.020  1.512
 BJC  C8   C11   single    1.514  0.020  1.514
 BJC  C11  C14   single    1.519  0.020  1.519
 BJC  C14  O15   double    1.229  0.020  1.229
 BJC  C16  C17   single    1.553  0.020  1.553
 BJC  C16  C85   single    1.536  0.020  1.536
 BJC  C16  C89   single    1.538  0.020  1.538
 BJC  C17  C19   single    1.531  0.020  1.531
 BJC  C17  C30   single    1.531  0.020  1.531
 BJC  C19  C22   single    1.533  0.020  1.533
 BJC  C22  C24   single    1.529  0.020  1.529
 BJC  C22  C33   single    1.515  0.020  1.515
 BJC  C24  C27   single    1.523  0.020  1.523
 BJC  C27  C30   single    1.526  0.020  1.526
 BJC  C33  O34   double    1.224  0.020  1.224
 BJC  C33  N35   single    1.346  0.020  1.346
 BJC  N35  C37   single    1.444  0.020  1.444
 BJC  C37  C39   single    1.533  0.020  1.533
 BJC  C37  C71   single    1.538  0.020  1.538
 BJC  C39  O41   single    1.414  0.020  1.414
 BJC  C39  C43   single    1.522  0.020  1.522
 BJC  C43  N46   single    1.449  0.020  1.449
 BJC  N46  C48   single    1.450  0.020  1.450
 BJC  C48  C51   single    1.506  0.020  1.506
 BJC  C51  C52   aromatic  1.395  0.020  1.395
 BJC  C51  C59   aromatic  1.389  0.020  1.389
 BJC  C52  C54   aromatic  1.390  0.020  1.390
 BJC  C54  C55   aromatic  1.396  0.020  1.396
 BJC  C54  C61   single    1.512  0.020  1.512
 BJC  C55  C57   aromatic  1.385  0.020  1.385
 BJC  C57  C59   aromatic  1.391  0.020  1.391
 BJC  C61  C63   single    1.528  0.020  1.528
 BJC  C61  C67   single    1.530  0.020  1.530
 BJC  C71  C74   single    1.503  0.020  1.503
 BJC  C74  C75   aromatic  1.392  0.020  1.392
 BJC  C74  C83   aromatic  1.393  0.020  1.393
 BJC  C75  C77   aromatic  1.388  0.020  1.388
 BJC  C77  C79   aromatic  1.388  0.020  1.388
 BJC  C79  C81   aromatic  1.389  0.020  1.389
 BJC  C81  C83   aromatic  1.388  0.020  1.388
 BJC  C2   H2    single    0.970  0.020  1.090
 BJC  C2   H2A   single    0.970  0.020  1.090
 BJC  C5   H5    single    0.970  0.020  1.090
 BJC  C5   H5A   single    0.970  0.020  1.090
 BJC  C8   H8    single    0.970  0.020  1.090
 BJC  C8   H8A   single    0.970  0.020  1.090
 BJC  C11  H11   single    0.970  0.020  1.090
 BJC  C11  H11A  single    0.970  0.020  1.090
 BJC  C17  H17   single    0.970  0.020  1.090
 BJC  C19  H19   single    0.970  0.020  1.090
 BJC  C19  H19A  single    0.970  0.020  1.090
 BJC  C22  H22   single    0.970  0.020  1.090
 BJC  C24  H24   single    0.970  0.020  1.090
 BJC  C24  H24A  single    0.970  0.020  1.090
 BJC  C27  H27   single    0.970  0.020  1.090
 BJC  C27  H27A  single    0.970  0.020  1.090
 BJC  C30  H30   single    0.970  0.020  1.090
 BJC  C30  H30A  single    0.970  0.020  1.090
 BJC  N35  HN35  single    0.860  0.020  1.020
 BJC  C37  H37   single    0.970  0.020  1.090
 BJC  C39  H39   single    0.970  0.020  1.090
 BJC  O41  HO41  single    0.850  0.020  0.980
 BJC  C43  H43   single    0.970  0.020  1.090
 BJC  C43  H43A  single    0.970  0.020  1.090
 BJC  N46  HN46  single    0.890  0.020  1.040
 BJC  C48  H48   single    0.970  0.020  1.090
 BJC  C48  H48A  single    0.970  0.020  1.090
 BJC  C52  H52   single    0.930  0.020  1.080
 BJC  C55  H55   single    0.930  0.020  1.080
 BJC  C57  H57   single    0.930  0.020  1.080
 BJC  C59  H59   single    0.930  0.020  1.080
 BJC  C61  H61   single    0.970  0.020  1.090
 BJC  C63  H63   single    0.970  0.020  1.090
 BJC  C63  H63A  single    0.970  0.020  1.090
 BJC  C63  H63B  single    0.970  0.020  1.090
 BJC  C67  H67   single    0.970  0.020  1.090
 BJC  C67  H67A  single    0.970  0.020  1.090
 BJC  C67  H67B  single    0.970  0.020  1.090
 BJC  C71  H71   single    0.970  0.020  1.090
 BJC  C71  H71A  single    0.970  0.020  1.090
 BJC  C75  H75   single    0.930  0.020  1.080
 BJC  C77  H77   single    0.930  0.020  1.080
 BJC  C79  H79   single    0.930  0.020  1.080
 BJC  C81  H81   single    0.930  0.020  1.080
 BJC  C83  H83   single    0.930  0.020  1.080
 BJC  C85  H85   single    0.970  0.020  1.090
 BJC  C85  H85A  single    0.970  0.020  1.090
 BJC  C85  H85B  single    0.970  0.020  1.090
 BJC  C89  H89   single    0.970  0.020  1.090
 BJC  C89  H89A  single    0.970  0.020  1.090
 BJC  C89  H89B  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
 BJC  C16   N1   C14   120.17  3.000
 BJC  C16   N1   C2    117.63  3.000
 BJC  C14   N1   C2    122.18  3.000
 BJC  H2A   C2   H2    106.96  3.000
 BJC  H2A   C2   C5    108.22  3.000
 BJC  H2    C2   C5    108.84  3.000
 BJC  H2A   C2   N1    108.62  3.000
 BJC  H2    C2   N1    109.53  3.000
 BJC  C5    C2   N1    114.42  3.000
 BJC  H5A   C5   H5    106.97  3.000
 BJC  H5A   C5   C8    109.78  3.000
 BJC  H5    C5   C8    112.33  3.000
 BJC  H5A   C5   C2    110.27  3.000
 BJC  H5    C5   C2    107.77  3.000
 BJC  C8    C5   C2    109.68  3.000
 BJC  H8A   C8   H8    106.99  3.000
 BJC  H8A   C8   C11   110.23  3.000
 BJC  H8    C8   C11   110.74  3.000
 BJC  H8A   C8   C5    111.94  3.000
 BJC  H8    C8   C5    109.97  3.000
 BJC  C11   C8   C5    107.01  3.000
 BJC  H11A  C11  H11   106.00  3.000
 BJC  H11A  C11  C14   106.21  3.000
 BJC  H11   C11  C14   106.54  3.000
 BJC  H11A  C11  C8    109.48  3.000
 BJC  H11   C11  C8    111.89  3.000
 BJC  C14   C11  C8    116.11  3.000
 BJC  O15   C14  C11   117.07  3.000
 BJC  O15   C14  N1    123.35  3.000
 BJC  C11   C14  N1    119.59  3.000
 BJC  C89   C16  C85   105.24  3.000
 BJC  C89   C16  C17   111.45  3.000
 BJC  C85   C16  C17   110.76  3.000
 BJC  C89   C16  N1    109.76  3.000
 BJC  C85   C16  N1    110.25  3.000
 BJC  C17   C16  N1    109.32  3.000
 BJC  H17   C17  C30   107.25  3.000
 BJC  H17   C17  C19   106.96  3.000
 BJC  C30   C17  C19   109.42  3.000
 BJC  H17   C17  C16   106.29  3.000
 BJC  C30   C17  C16   113.52  3.000
 BJC  C19   C17  C16   112.98  3.000
 BJC  H19A  C19  H19   106.89  3.000
 BJC  H19A  C19  C22   109.26  3.000
 BJC  H19   C19  C22   108.13  3.000
 BJC  H19A  C19  C17   111.00  3.000
 BJC  H19   C19  C17   110.62  3.000
 BJC  C22   C19  C17   110.83  3.000
 BJC  H22   C22  C33   109.29  3.000
 BJC  H22   C22  C24   108.23  3.000
 BJC  C33   C22  C24   111.31  3.000
 BJC  H22   C22  C19   108.13  3.000
 BJC  C33   C22  C19   109.35  3.000
 BJC  C24   C22  C19   110.46  3.000
 BJC  H24A  C24  H24   106.88  3.000
 BJC  H24A  C24  C27   110.22  3.000
 BJC  H24   C24  C27   109.89  3.000
 BJC  H24A  C24  C22   110.25  3.000
 BJC  H24   C24  C22   109.16  3.000
 BJC  C27   C24  C22   110.37  3.000
 BJC  H27A  C27  H27   106.48  3.000
 BJC  H27A  C27  C30   109.14  3.000
 BJC  H27   C27  C30   110.08  3.000
 BJC  H27A  C27  C24   109.14  3.000
 BJC  H27   C27  C24   110.03  3.000
 BJC  C30   C27  C24   111.82  3.000
 BJC  H30A  C30  H30   106.74  3.000
 BJC  H30A  C30  C27   108.95  3.000
 BJC  H30   C30  C27   109.13  3.000
 BJC  H30A  C30  C17   110.13  3.000
 BJC  H30   C30  C17   110.51  3.000
 BJC  C27   C30  C17   111.25  3.000
 BJC  N35   C33  O34   123.20  3.000
 BJC  N35   C33  C22   115.18  3.000
 BJC  O34   C33  C22   121.62  3.000
 BJC  HN35  N35  C37   117.19  3.000
 BJC  HN35  N35  C33   117.87  3.000
 BJC  C37   N35  C33   124.28  3.000
 BJC  H37   C37  C71   108.44  3.000
 BJC  H37   C37  C39   107.05  3.000
 BJC  C71   C37  C39   113.87  3.000
 BJC  H37   C37  N35   106.89  3.000
 BJC  C71   C37  N35   109.95  3.000
 BJC  C39   C37  N35   110.35  3.000
 BJC  H39   C39  C43   107.71  3.000
 BJC  H39   C39  O41   105.34  3.000
 BJC  C43   C39  O41   111.87  3.000
 BJC  H39   C39  C37   106.81  3.000
 BJC  C43   C39  C37   112.45  3.000
 BJC  O41   C39  C37   112.16  3.000
 BJC  HO41  O41  C39   109.09  3.000
 BJC  H43A  C43  H43   106.18  3.000
 BJC  H43A  C43  N46   112.46  3.000
 BJC  H43   C43  N46   108.51  3.000
 BJC  H43A  C43  C39   109.65  3.000
 BJC  H43   C43  C39   109.00  3.000
 BJC  N46   C43  C39   110.87  3.000
 BJC  HN46  N46  C48   108.71  3.000
 BJC  HN46  N46  C43   109.10  3.000
 BJC  C48   N46  C43   112.66  3.000
 BJC  H48A  C48  H48   105.91  3.000
 BJC  H48A  C48  C51   109.25  3.000
 BJC  H48   C48  C51   109.23  3.000
 BJC  H48A  C48  N46   112.90  3.000
 BJC  H48   C48  N46   107.81  3.000
 BJC  C51   C48  N46   111.53  3.000
 BJC  C59   C51  C52   118.77  3.000
 BJC  C59   C51  C48   120.83  3.000
 BJC  C52   C51  C48   120.40  3.000
 BJC  H52   C52  C54   119.21  3.000
 BJC  H52   C52  C51   119.01  3.000
 BJC  C54   C52  C51   121.78  3.000
 BJC  C61   C54  C55   121.04  3.000
 BJC  C61   C54  C52   120.54  3.000
 BJC  C55   C54  C52   118.40  3.000
 BJC  H55   C55  C57   119.45  3.000
 BJC  H55   C55  C54   120.02  3.000
 BJC  C57   C55  C54   120.53  3.000
 BJC  H57   C57  C59   119.83  3.000
 BJC  H57   C57  C55   119.91  3.000
 BJC  C59   C57  C55   120.26  3.000
 BJC  H59   C59  C57   119.94  3.000
 BJC  H59   C59  C51   119.80  3.000
 BJC  C57   C59  C51   120.26  3.000
 BJC  H61   C61  C67   107.77  3.000
 BJC  H61   C61  C63   107.56  3.000
 BJC  C67   C61  C63   110.98  3.000
 BJC  H61   C61  C54   107.32  3.000
 BJC  C67   C61  C54   110.75  3.000
 BJC  C63   C61  C54   112.24  3.000
 BJC  H63B  C63  H63A  107.86  3.000
 BJC  H63B  C63  H63   107.26  3.000
 BJC  H63A  C63  H63   107.92  3.000
 BJC  H63B  C63  C61   111.69  3.000
 BJC  H63A  C63  C61   111.52  3.000
 BJC  H63   C63  C61   110.41  3.000
 BJC  H67B  C67  H67A  107.74  3.000
 BJC  H67B  C67  H67   107.85  3.000
 BJC  H67A  C67  H67   107.92  3.000
 BJC  H67B  C67  C61   111.10  3.000
 BJC  H67A  C67  C61   110.76  3.000
 BJC  H67   C67  C61   111.31  3.000
 BJC  H71A  C71  H71   106.80  3.000
 BJC  H71A  C71  C74   109.95  3.000
 BJC  H71   C71  C74   109.24  3.000
 BJC  H71A  C71  C37   108.76  3.000
 BJC  H71   C71  C37   110.25  3.000
 BJC  C74   C71  C37   111.72  3.000
 BJC  C83   C74  C75   118.47  3.000
 BJC  C83   C74  C71   120.73  3.000
 BJC  C75   C74  C71   120.76  3.000
 BJC  H75   C75  C77   119.60  3.000
 BJC  H75   C75  C74   119.45  3.000
 BJC  C77   C75  C74   120.95  3.000
 BJC  H77   C77  C79   120.19  3.000
 BJC  H77   C77  C75   119.74  3.000
 BJC  C79   C77  C75   120.07  3.000
 BJC  H79   C79  C81   120.23  3.000
 BJC  H79   C79  C77   120.27  3.000
 BJC  C81   C79  C77   119.51  3.000
 BJC  H81   C81  C83   119.79  3.000
 BJC  H81   C81  C79   120.04  3.000
 BJC  C83   C81  C79   120.17  3.000
 BJC  H83   C83  C81   119.59  3.000
 BJC  H83   C83  C74   119.58  3.000
 BJC  C81   C83  C74   120.83  3.000
 BJC  H85B  C85  H85A  106.76  3.000
 BJC  H85B  C85  H85   108.23  3.000
 BJC  H85A  C85  H85   106.67  3.000
 BJC  H85B  C85  C16   114.70  3.000
 BJC  H85A  C85  C16   108.67  3.000
 BJC  H85   C85  C16   111.42  3.000
 BJC  H89B  C89  H89A  107.06  3.000
 BJC  H89B  C89  H89   108.62  3.000
 BJC  H89A  C89  H89   107.61  3.000
 BJC  H89B  C89  C16   109.82  3.000
 BJC  H89A  C89  C16   110.10  3.000
 BJC  H89   C89  C16   113.40  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
 BJC  CONST_01  C55   C54  C52  C51     0.00   0.0  0
 BJC  CONST_02  C55   C57  C59  C51     0.00   0.0  0
 BJC  CONST_03  C57   C59  C51  C52     0.00   0.0  0
 BJC  CONST_04  C57   C55  C54  C52     0.00   0.0  0
 BJC  CONST_05  C59   C51  C52  C54     0.00   0.0  0
 BJC  CONST_06  C59   C57  C55  C54     0.00   0.0  0
 BJC  CONST_07  C79   C77  C75  C74     0.00   0.0  0
 BJC  CONST_08  C79   C81  C83  C74     0.00   0.0  0
 BJC  CONST_09  C81   C83  C74  C75     0.00   0.0  0
 BJC  CONST_10  C81   C79  C77  C75     0.00   0.0  0
 BJC  CONST_11  C83   C74  C75  C77     0.00   0.0  0
 BJC  CONST_12  C83   C81  C79  C77     0.00   0.0  0
 BJC  CONST_13  C11   C14  N1   C2      0.00   0.0  0
 BJC  CONST_14  C54   C52  C51  C48   180.00   0.0  0
 BJC  CONST_15  C57   C59  C51  C48   180.00   0.0  0
 BJC  CONST_16  C61   C54  C52  C51   180.00   0.0  0
 BJC  CONST_17  C61   C54  C55  C57   180.00   0.0  0
 BJC  CONST_18  C77   C75  C74  C71   180.00   0.0  0
 BJC  CONST_19  C81   C83  C74  C71   180.00   0.0  0
 BJC  CONST_20  O15   C14  N1   C2    180.00   0.0  0
 BJC  CONST_21  C16   N1   C14  C11   180.00   0.0  0
 BJC  CONST_22  H57   C57  C59  C51   180.00   0.0  0
 BJC  CONST_23  H59   C59  C51  C52   180.00   0.0  0
 BJC  CONST_24  H55   C55  C54  C52   180.00   0.0  0
 BJC  CONST_25  H52   C52  C54  C55   180.00   0.0  0
 BJC  CONST_26  H77   C77  C75  C74   180.00   0.0  0
 BJC  CONST_27  H81   C81  C83  C74   180.00   0.0  0
 BJC  CONST_28  H83   C83  C74  C75   180.00   0.0  0
 BJC  CONST_29  H79   C79  C77  C75   180.00   0.0  0
 BJC  CONST_30  H75   C75  C77  C79   180.00   0.0  0
 BJC  CONST_31  C16   N1   C14  O15     0.00   0.0  0
 BJC  CONST_32  C37   N35  C33  C22   180.00   0.0  0
 BJC  CONST_33  HN35  N35  C33  C22     0.00   0.0  0
 BJC  CONST_34  C37   N35  C33  O34     0.00   0.0  0
 BJC  Var_01    C8    C5   C2   N1     48.93  30.0  1
 BJC  Var_02    C8    C11  C14  N1    -10.81  30.0  1
 BJC  Var_03    C11   C8   C5   C2    -63.19  30.0  1
 BJC  Var_04    C14   N1   C2   C5    -13.04  30.0  1
 BJC  Var_05    C14   C11  C8   C5     45.00  30.0  1
 BJC  Var_06    C24   C27  C30  C17   -56.02  30.0  1
 BJC  Var_07    C30   C27  C24  C22    55.43  30.0  1
 BJC  Var_08    C17   C16  N1   C2   -108.98  30.0  3
 BJC  Var_09    C75   C74  C71  C37   100.85  30.0  2
 BJC  Var_10    C52   C51  C48  N46    49.88  30.0  2
 BJC  Var_11    C63   C61  C54  C52   126.11  30.0  2
 BJC  Var_12    C51   C48  N46  C43  -177.81  30.0  3
 BJC  Var_13    H85   C85  C16  N1     56.83  30.0  3
 BJC  Var_14    H89   C89  C16  N1     74.30  30.0  3
 BJC  Var_15    H63   C63  C61  C54  -175.73  30.0  3
 BJC  Var_16    H67   C67  C61  C54    57.25  30.0  3
 BJC  Var_17    C48   N46  C43  C39  -177.54  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
 BJC  chir_01  C17  C16  C19  C30  positiv
 BJC  chir_02  C22  C33  C24  C19  positiv
 BJC  chir_03  C37  N35  C39  C71  positiv
 BJC  chir_04  C39  O41  C37  C43  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
 BJC  plan-1  C48   0.020
 BJC  plan-1  C51   0.020
 BJC  plan-1  C52   0.020
 BJC  plan-1  C54   0.020
 BJC  plan-1  C55   0.020
 BJC  plan-1  C57   0.020
 BJC  plan-1  C59   0.020
 BJC  plan-1  C61   0.020
 BJC  plan-1  H52   0.020
 BJC  plan-1  H55   0.020
 BJC  plan-1  H57   0.020
 BJC  plan-1  H59   0.020
 BJC  plan-2  C71   0.020
 BJC  plan-2  C74   0.020
 BJC  plan-2  C75   0.020
 BJC  plan-2  C77   0.020
 BJC  plan-2  C79   0.020
 BJC  plan-2  C81   0.020
 BJC  plan-2  C83   0.020
 BJC  plan-2  H75   0.020
 BJC  plan-2  H77   0.020
 BJC  plan-2  H79   0.020
 BJC  plan-2  H81   0.020
 BJC  plan-2  H83   0.020
 BJC  plan-3  N1    0.020
 BJC  plan-3  C2    0.020
 BJC  plan-3  C11   0.020
 BJC  plan-3  C14   0.020
 BJC  plan-3  O15   0.020
 BJC  plan-3  C16   0.020
 BJC  plan-4  C22   0.020
 BJC  plan-4  C33   0.020
 BJC  plan-4  O34   0.020
 BJC  plan-4  N35   0.020
 BJC  plan-4  C37   0.020
 BJC  plan-4  HN35  0.020

