# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 17:20:43 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-{(1S)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}piperidine-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC[C@H](CC1CCCCC1)NC(=O)N2CCC[C@H](C2)[C@@](O)(CCCCOC)c3cccc(Cl)c3
#
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
 72X  72X  (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-{(1S)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}piperidine-1-carboxamide  ligand  81  35  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_72X
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
 72X  C1    C   CT    0   0.194   2.2633  -0.2329   1.2351
 72X  O2    O   OH1   0  -0.674   2.2522  -0.7201   2.5612
 72X  C3    C   CR6   0   0.085   3.3768   0.8007   1.1483
 72X  C4    C   CR16  0  -0.290   4.1718   1.1285   2.2408
 72X  C5    C   CR16  0  -0.248   3.6164   1.4397  -0.0677
 72X  C6    C   CR16  0  -0.245   5.1827   2.0743   2.1199
 72X  C7    C   CR6   0  -0.030   4.6273   2.3782  -0.1701
 72X  C8    C   CR16  0  -0.233   5.4244   2.7115   0.9139
 72X  C15   C   CH2   0  -0.466   2.5653  -1.3791   0.2514
 72X  C18   C   CH2   0  -0.417   3.9117  -2.0601   0.4674
 72X  C21   C   CH2   0  -0.464   4.1357  -3.2016  -0.5183
 72X  C24   C   CH2   0  -0.119   5.4721  -3.8780  -0.2879
 72X  O27   O   O2    0  -0.488   5.6426  -4.9222  -1.2155
 72X  C28   C   CH3   0  -0.396   6.8669  -5.5893  -1.0550
 72X  C32   C   CH1   0  -0.118  -4.2433   0.2022  -1.8188
 72X  C33   C   CH2   0  -0.231  -4.0450   0.9248  -3.1486
 72X  C34   C   CH2   0  -0.411  -5.6386   0.5030  -1.2679
 72X  N35   N   NH1   0  -0.591  -2.7923   0.5802  -3.7831
 72X  C36   C   CH1   0  -0.221  -5.9353  -0.0206   0.1344
 72X  C37   C   CH2   0  -0.411  -7.3528   0.3803   0.5471
 72X  C38   C   CH2   0  -0.431  -7.7092  -0.1075   1.9469
 72X  C39   C   CH2   0  -0.428  -7.5216  -1.6158   2.0682
 72X  C40   C   CH2   0  -0.428  -5.7574  -1.5328   0.2635
 72X  C41   C   CH2   0  -0.428  -6.1087  -2.0239   1.6662
 72X  N42   N   NH1   0  -0.681  -3.2157   0.5818  -0.8683
 72X  O44   O   O     0  -0.553  -2.0541  -1.3570  -0.9409
 72X  N45   N   NT    0  -0.495  -1.5130   0.1621   0.6526
 72X  C46   C   CH2   0  -0.425  -0.6985   2.3184   1.4569
 72X  C47   C   CH2   0  -0.430   0.6415   1.6706   1.7889
 72X  C48   C   CH1   0  -0.235   0.9098   0.4529   0.9018
 72X  C49   C   CH2   0  -0.297  -0.2780  -0.5168   0.9893
 72X  C50   C   CH2   0  -0.329  -1.8123   1.2865   1.5179
 72X  C51   C   CH3   0  -0.517  -2.5643   1.3344  -4.9977
 72X  CL1   CL  CL    0  -0.135   4.9020   3.1579  -1.6973
 72X  HO2   H   HOH1  0   0.454   1.7344  -1.5311   2.5891
 72X  H4    H   HCR6  0   0.257   4.0130   0.6515   3.1965
 72X  H5    H   HCR6  0   0.272   3.0176   1.2115  -0.9404
 72X  H6    H   HCR6  0   0.264   5.7929   2.3191   2.9797
 72X  H8    H   HCR6  0   0.277   6.2111   3.4472   0.8201
 72X  H15   H   HCH2  0   0.240   1.7780  -2.1353   0.3298
 72X  H15A  H   HCH2  0   0.234   2.5086  -0.9964  -0.7717
 72X  H18   H   HCH2  0   0.228   4.7213  -1.3318   0.3663
 72X  H18A  H   HCH2  0   0.220   3.9707  -2.4467   1.4886
 72X  H21   H   HCH2  0   0.223   3.3318  -3.9375  -0.4205
 72X  H21A  H   HCH2  0   0.223   4.0922  -2.8173  -1.5422
 72X  H24   H   HCH2  0   0.191   6.2845  -3.1419  -0.3834
 72X  H24A  H   HCH2  0   0.191   5.5205  -4.2645   0.7416
 72X  H28   H   HCH3  0   0.232   6.9279  -6.3746  -1.8078
 72X  H28A  H   HCH3  0   0.201   7.7240  -4.9172  -1.1876
 72X  H28B  H   HCH3  0   0.201   6.9576  -6.0524  -0.0647
 72X  H32   H   HCH1  0   0.248  -4.1380  -0.8684  -1.9932
 72X  H33   H   HCH2  0   0.220  -4.8631   0.6462  -3.8209
 72X  H33A  H   HCH2  0   0.180  -4.1500   2.0112  -2.9767
 72X  H34   H   HCH2  0   0.218  -5.7951   1.5888  -1.2739
 72X  H34A  H   HCH2  0   0.222  -6.3709   0.0893  -1.9698
 72X  HN35  H   HNH1  0   0.342  -2.0366   0.7659  -3.1356
 72X  H36   H   HCH1  0   0.205  -5.2377   0.4583   0.8343
 72X  H37   H   HCH2  0   0.222  -7.4610   1.4674   0.4878
 72X  H37A  H   HCH2  0   0.203  -8.0644  -0.0414  -0.1737
 72X  H38   H   HCH2  0   0.206  -7.0709   0.3960   2.6812
 72X  H38A  H   HCH2  0   0.224  -8.7380   0.1689   2.1910
 72X  H39   H   HCH2  0   0.224  -7.7368  -1.9458   3.0877
 72X  H39A  H   HCH2  0   0.206  -8.2441  -2.1224   1.4187
 72X  H40   H   HCH2  0   0.203  -6.4032  -2.0324  -0.4694
 72X  H40A  H   HCH2  0   0.231  -4.7325  -1.8234   0.0194
 72X  H41   H   HCH2  0   0.206  -5.3955  -1.6019   2.3835
 72X  H41A  H   HCH2  0   0.224  -5.9962  -3.1097   1.7220
 72X  HN42  H   HNH1  0   0.390  -3.2611   1.5261  -0.5248
 72X  H46   H   HCH2  0   0.237  -0.9107   3.1266   2.1599
 72X  H46A  H   HCH2  0   0.224  -0.6670   2.7591   0.4557
 72X  H47   H   HCH2  0   0.245   1.4410   2.4058   1.6836
 72X  H47A  H   HCH2  0   0.220   0.6393   1.3585   2.8380
 72X  H48   H   HCH1  0   0.231   0.9621   0.7906  -0.1401
 72X  H49   H   HCH2  0   0.222  -0.3626  -0.9201   2.0062
 72X  H49A  H   HCH2  0   0.266  -0.1597  -1.3586   0.3141
 72X  H50   H   HCH2  0   0.250  -2.7775   1.7275   1.2796
 72X  H50A  H   HCH2  0   0.241  -1.9033   0.9106   2.5442
 72X  H51   H   HCH3  0   0.230  -1.5799   1.0984  -5.4024
 72X  H51A  H   HCH3  0   0.219  -3.3036   1.0589  -5.7528
 72X  H51B  H   HCH3  0   0.190  -2.6232   2.4250  -4.8679
 72X  C43   C   C     0   0.733  -2.2535  -0.2637  -0.4141

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
 72X  C1   O2    single    1.413  0.020  1.413
 72X  C1   C3    single    1.522  0.020  1.522
 72X  C1   C15   single    1.540  0.020  1.540
 72X  C1   C48   single    1.554  0.020  1.554
 72X  C3   C4    aromatic  1.390  0.020  1.390
 72X  C3   C5    aromatic  1.394  0.020  1.394
 72X  C4   C6    aromatic  1.390  0.020  1.390
 72X  C5   C7    aromatic  1.383  0.020  1.383
 72X  C6   C8    aromatic  1.385  0.020  1.385
 72X  C7   C8    aromatic  1.386  0.020  1.386
 72X  C7   CL1   single    1.737  0.020  1.737
 72X  C15  C18   single    1.524  0.020  1.524
 72X  C18  C21   single    1.525  0.020  1.525
 72X  C21  C24   single    1.515  0.020  1.515
 72X  C24  O27   single    1.407  0.020  1.407
 72X  O27  C28   single    1.403  0.020  1.403
 72X  C32  C33   single    1.526  0.020  1.526
 72X  C32  C34   single    1.530  0.020  1.530
 72X  C32  N42   single    1.450  0.020  1.450
 72X  C33  N35   single    1.446  0.020  1.446
 72X  C34  C36   single    1.526  0.020  1.526
 72X  N35  C51   single    1.448  0.020  1.448
 72X  C36  C37   single    1.530  0.020  1.530
 72X  C36  C40   single    1.528  0.020  1.528
 72X  C37  C38   single    1.525  0.020  1.525
 72X  C38  C39   single    1.525  0.020  1.525
 72X  C39  C41   single    1.525  0.020  1.525
 72X  C40  C41   single    1.527  0.020  1.527
 72X  N42  C43   single    1.359  0.020  1.359
 72X  C43  O44   double    1.230  0.020  1.230
 72X  C43  N45   single    1.367  0.020  1.367
 72X  N45  C49   single    1.449  0.020  1.449
 72X  N45  C50   single    1.450  0.020  1.450
 72X  C46  C47   single    1.525  0.020  1.525
 72X  C46  C50   single    1.520  0.020  1.520
 72X  C47  C48   single    1.530  0.020  1.530
 72X  C48  C49   single    1.536  0.020  1.536
 72X  O2   HO2   single    0.850  0.020  0.980
 72X  C4   H4    single    0.930  0.020  1.080
 72X  C5   H5    single    0.930  0.020  1.080
 72X  C6   H6    single    0.930  0.020  1.080
 72X  C8   H8    single    0.930  0.020  1.080
 72X  C15  H15   single    0.970  0.020  1.090
 72X  C15  H15A  single    0.970  0.020  1.090
 72X  C18  H18   single    0.970  0.020  1.090
 72X  C18  H18A  single    0.970  0.020  1.090
 72X  C21  H21   single    0.970  0.020  1.090
 72X  C21  H21A  single    0.970  0.020  1.090
 72X  C24  H24   single    0.970  0.020  1.090
 72X  C24  H24A  single    0.970  0.020  1.090
 72X  C28  H28   single    0.970  0.020  1.090
 72X  C28  H28A  single    0.970  0.020  1.090
 72X  C28  H28B  single    0.970  0.020  1.090
 72X  C32  H32   single    0.970  0.020  1.090
 72X  C33  H33   single    0.970  0.020  1.090
 72X  C33  H33A  single    0.970  0.020  1.090
 72X  C34  H34   single    0.970  0.020  1.090
 72X  C34  H34A  single    0.970  0.020  1.090
 72X  N35  HN35  single    0.890  0.020  1.040
 72X  C36  H36   single    0.970  0.020  1.090
 72X  C37  H37   single    0.970  0.020  1.090
 72X  C37  H37A  single    0.970  0.020  1.090
 72X  C38  H38   single    0.970  0.020  1.090
 72X  C38  H38A  single    0.970  0.020  1.090
 72X  C39  H39   single    0.970  0.020  1.090
 72X  C39  H39A  single    0.970  0.020  1.090
 72X  C40  H40   single    0.970  0.020  1.090
 72X  C40  H40A  single    0.970  0.020  1.090
 72X  C41  H41   single    0.970  0.020  1.090
 72X  C41  H41A  single    0.970  0.020  1.090
 72X  N42  HN42  single    0.860  0.020  1.020
 72X  C46  H46   single    0.970  0.020  1.090
 72X  C46  H46A  single    0.970  0.020  1.090
 72X  C47  H47   single    0.970  0.020  1.090
 72X  C47  H47A  single    0.970  0.020  1.090
 72X  C48  H48   single    0.970  0.020  1.090
 72X  C49  H49   single    0.970  0.020  1.090
 72X  C49  H49A  single    0.970  0.020  1.090
 72X  C50  H50   single    0.970  0.020  1.090
 72X  C50  H50A  single    0.970  0.020  1.090
 72X  C51  H51   single    0.970  0.020  1.090
 72X  C51  H51A  single    0.970  0.020  1.090
 72X  C51  H51B  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
 72X  C48   C1   C15   111.24  3.000
 72X  C48   C1   C3    108.99  3.000
 72X  C15   C1   C3    109.00  3.000
 72X  C48   C1   O2    110.29  3.000
 72X  C15   C1   O2    110.14  3.000
 72X  C3    C1   O2    107.07  3.000
 72X  HO2   O2   C1    108.78  3.000
 72X  C5    C3   C4    118.62  3.000
 72X  C5    C3   C1    119.12  3.000
 72X  C4    C3   C1    122.26  3.000
 72X  H4    C4   C6    118.99  3.000
 72X  H4    C4   C3    120.47  3.000
 72X  C6    C4   C3    120.54  3.000
 72X  H5    C5   C7    119.18  3.000
 72X  H5    C5   C3    120.75  3.000
 72X  C7    C5   C3    120.07  3.000
 72X  H6    C6   C8    119.29  3.000
 72X  H6    C6   C4    119.67  3.000
 72X  C8    C6   C4    121.04  3.000
 72X  CL1   C7   C8    119.26  3.000
 72X  CL1   C7   C5    119.03  3.000
 72X  C8    C7   C5    121.70  3.000
 72X  H8    C8   C7    120.94  3.000
 72X  H8    C8   C6    121.03  3.000
 72X  C7    C8   C6    118.03  3.000
 72X  H15A  C15  H15   105.75  3.000
 72X  H15A  C15  C18   109.55  3.000
 72X  H15   C15  C18   108.46  3.000
 72X  H15A  C15  C1    109.07  3.000
 72X  H15   C15  C1    109.11  3.000
 72X  C18   C15  C1    114.53  3.000
 72X  H18A  C18  H18   106.37  3.000
 72X  H18A  C18  C21   109.33  3.000
 72X  H18   C18  C21   109.27  3.000
 72X  H18A  C18  C15   109.75  3.000
 72X  H18   C18  C15   110.08  3.000
 72X  C21   C18  C15   111.88  3.000
 72X  H21A  C21  H21   106.88  3.000
 72X  H21A  C21  C24   109.51  3.000
 72X  H21   C21  C24   109.52  3.000
 72X  H21A  C21  C18   109.64  3.000
 72X  H21   C21  C18   109.74  3.000
 72X  C24   C21  C18   111.44  3.000
 72X  H24A  C24  H24   106.47  3.000
 72X  H24A  C24  O27   110.53  3.000
 72X  H24   C24  O27   110.47  3.000
 72X  H24A  C24  C21   109.74  3.000
 72X  H24   C24  C21   109.83  3.000
 72X  O27   C24  C21   109.75  3.000
 72X  C28   O27  C24   112.52  3.000
 72X  H28B  C28  H28A  107.64  3.000
 72X  H28B  C28  H28   108.35  3.000
 72X  H28A  C28  H28   108.31  3.000
 72X  H28B  C28  O27   112.09  3.000
 72X  H28A  C28  O27   112.12  3.000
 72X  H28   C28  O27   108.20  3.000
 72X  H32   C32  N42   107.08  3.000
 72X  H32   C32  C34   109.81  3.000
 72X  N42   C32  C34   111.02  3.000
 72X  H32   C32  C33   108.24  3.000
 72X  N42   C32  C33   110.79  3.000
 72X  C34   C32  C33   109.82  3.000
 72X  H33A  C33  H33   105.95  3.000
 72X  H33A  C33  N35   112.64  3.000
 72X  H33   C33  N35   108.50  3.000
 72X  H33A  C33  C32   108.52  3.000
 72X  H33   C33  C32   108.51  3.000
 72X  N35   C33  C32   112.46  3.000
 72X  H34A  C34  H34   105.96  3.000
 72X  H34A  C34  C36   109.23  3.000
 72X  H34   C34  C36   108.47  3.000
 72X  H34A  C34  C32   107.74  3.000
 72X  H34   C34  C32   108.82  3.000
 72X  C36   C34  C32   116.15  3.000
 72X  HN35  N35  C51   108.87  3.000
 72X  HN35  N35  C33   108.81  3.000
 72X  C51   N35  C33   112.36  3.000
 72X  H36   C36  C40   107.68  3.000
 72X  H36   C36  C37   107.60  3.000
 72X  C40   C36  C37   110.14  3.000
 72X  H36   C36  C34   108.22  3.000
 72X  C40   C36  C34   113.24  3.000
 72X  C37   C36  C34   109.77  3.000
 72X  H37A  C37  H37   106.38  3.000
 72X  H37A  C37  C38   109.18  3.000
 72X  H37   C37  C38   110.15  3.000
 72X  H37A  C37  C36   108.85  3.000
 72X  H37   C37  C36   109.72  3.000
 72X  C38   C37  C36   112.36  3.000
 72X  H38A  C38  H38   106.41  3.000
 72X  H38A  C38  C39   110.38  3.000
 72X  H38   C38  C39   109.25  3.000
 72X  H38A  C38  C37   110.14  3.000
 72X  H38   C38  C37   109.40  3.000
 72X  C39   C38  C37   111.14  3.000
 72X  H39A  C39  H39   106.47  3.000
 72X  H39A  C39  C41   109.33  3.000
 72X  H39   C39  C41   110.34  3.000
 72X  H39A  C39  C38   109.22  3.000
 72X  H39   C39  C38   110.40  3.000
 72X  C41   C39  C38   110.97  3.000
 72X  H40A  C40  H40   106.36  3.000
 72X  H40A  C40  C41   109.59  3.000
 72X  H40   C40  C41   109.38  3.000
 72X  H40A  C40  C36   110.69  3.000
 72X  H40   C40  C36   109.01  3.000
 72X  C41   C40  C36   111.66  3.000
 72X  H41A  C41  H41   106.39  3.000
 72X  H41A  C41  C40   110.04  3.000
 72X  H41   C41  C40   109.13  3.000
 72X  H41A  C41  C39   110.35  3.000
 72X  H41   C41  C39   109.11  3.000
 72X  C40   C41  C39   111.67  3.000
 72X  HN42  N42  C43   120.12  3.000
 72X  HN42  N42  C32   115.95  3.000
 72X  C43   N42  C32   123.90  3.000
 72X  C50   N45  C49   113.61  3.000
 72X  C50   N45  C43   126.55  3.000
 72X  C49   N45  C43   119.82  3.000
 72X  H46A  C46  H46   107.25  3.000
 72X  H46A  C46  C50   109.35  3.000
 72X  H46   C46  C50   109.53  3.000
 72X  H46A  C46  C47   110.18  3.000
 72X  H46   C46  C47   110.18  3.000
 72X  C50   C46  C47   110.30  3.000
 72X  H47A  C47  H47   106.62  3.000
 72X  H47A  C47  C48   109.21  3.000
 72X  H47   C47  C48   110.59  3.000
 72X  H47A  C47  C46   109.15  3.000
 72X  H47   C47  C46   109.67  3.000
 72X  C48   C47  C46   111.46  3.000
 72X  H48   C48  C49   106.59  3.000
 72X  H48   C48  C47   108.31  3.000
 72X  C49   C48  C47   109.50  3.000
 72X  H48   C48  C1    107.35  3.000
 72X  C49   C48  C1    112.51  3.000
 72X  C47   C48  C1    112.31  3.000
 72X  H49A  C49  H49   107.44  3.000
 72X  H49A  C49  C48   111.71  3.000
 72X  H49   C49  C48   110.16  3.000
 72X  H49A  C49  N45   108.16  3.000
 72X  H49   C49  N45   108.77  3.000
 72X  C48   C49  N45   110.49  3.000
 72X  H50A  C50  H50   105.69  3.000
 72X  H50A  C50  C46   109.34  3.000
 72X  H50   C50  C46   111.49  3.000
 72X  H50A  C50  N45   108.04  3.000
 72X  H50   C50  N45   111.52  3.000
 72X  C46   C50  N45   110.57  3.000
 72X  H51B  C51  H51A  107.19  3.000
 72X  H51B  C51  H51   107.87  3.000
 72X  H51A  C51  H51   107.45  3.000
 72X  H51B  C51  N35   114.15  3.000
 72X  H51A  C51  N35   110.00  3.000
 72X  H51   C51  N35   109.93  3.000
 72X  N45   C43  O44   121.56  3.000
 72X  N45   C43  N42   116.79  3.000
 72X  O44   C43  N42   121.65  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
 72X  CONST_01  C8    C6   C4   C3      0.00   0.0  0
 72X  CONST_02  C8    C7   C5   C3      0.00   0.0  0
 72X  CONST_03  C7    C5   C3   C4      0.00   0.0  0
 72X  CONST_04  C7    C8   C6   C4      0.00   0.0  0
 72X  CONST_05  C6    C4   C3   C5      0.00   0.0  0
 72X  CONST_06  C6    C8   C7   C5      0.00   0.0  0
 72X  CONST_07  C6    C4   C3   C1    180.00   0.0  0
 72X  CONST_08  C7    C5   C3   C1    180.00   0.0  0
 72X  CONST_09  CL1   C7   C5   C3    180.00   0.0  0
 72X  CONST_10  CL1   C7   C8   C6    180.00   0.0  0
 72X  CONST_11  H6    C6   C4   C3    180.00   0.0  0
 72X  CONST_12  H5    C5   C3   C4    180.00   0.0  0
 72X  CONST_13  H8    C8   C6   C4    180.00   0.0  0
 72X  CONST_14  H4    C4   C3   C5    180.00   0.0  0
 72X  CONST_15  C49   N45  C43  O44     0.00   0.0  0
 72X  CONST_16  C50   N45  C43  O44   180.00   0.0  0
 72X  CONST_17  C49   N45  C43  N42   180.00   0.0  0
 72X  CONST_18  C50   N45  C43  N42     0.00   0.0  0
 72X  CONST_19  N45   C43  N42  C32   180.00   0.0  0
 72X  CONST_20  HN42  N42  C43  N45     0.00   0.0  0
 72X  CONST_21  O44   C43  N42  C32     0.00   0.0  0
 72X  Var_01    C39   C38  C37  C36   -55.46  30.0  1
 72X  Var_02    C39   C41  C40  C36    55.70  30.0  1
 72X  Var_03    C41   C39  C38  C37    54.79  30.0  1
 72X  Var_04    C40   C41  C39  C38   -55.22  30.0  1
 72X  Var_05    C47   C46  C50  N45   -55.08  30.0  1
 72X  Var_06    C49   N45  C50  C46    59.30  30.0  1
 72X  Var_07    C50   C46  C47  C48    53.80  30.0  1
 72X  Var_08    C50   N45  C49  C48   -59.45  30.0  1
 72X  Var_09    C21   C18  C15  C1    178.82  30.0  3
 72X  Var_10    C24   C21  C18  C15  -179.57  30.0  3
 72X  Var_11    O27   C24  C21  C18  -179.93  30.0  3
 72X  Var_12    C51   N35  C33  C32  -176.05  30.0  3
 72X  Var_13    H28   C28  O27  C24  -179.65  30.0  3
 72X  Var_14    H51   C51  N35  C33   175.84  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
 72X  chir_01  C1   C3   C15  C48  positiv
 72X  chir_02  C32  N42  C33  C34  positiv
 72X  chir_03  C36  C34  C37  C40  negativ
 72X  chir_04  C48  C1   C47  C49  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
 72X  plan-1  C1    0.020
 72X  plan-1  C3    0.020
 72X  plan-1  C4    0.020
 72X  plan-1  C5    0.020
 72X  plan-1  C6    0.020
 72X  plan-1  C7    0.020
 72X  plan-1  C8    0.020
 72X  plan-1  CL1   0.020
 72X  plan-1  H4    0.020
 72X  plan-1  H5    0.020
 72X  plan-1  H6    0.020
 72X  plan-1  H8    0.020
 72X  plan-2  C32   0.020
 72X  plan-2  N42   0.020
 72X  plan-2  O44   0.020
 72X  plan-2  N45   0.020
 72X  plan-2  C49   0.020
 72X  plan-2  C50   0.020
 72X  plan-2  HN42  0.020
 72X  plan-2  C43   0.020

