# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 04:11:57 2021
#   Inital geometry file: a 181 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)c1ccc2n(Cc3ccc(cc3)c4ccccc4C(O)=O)c(C)c(C)c2c1)c5ccc(cc5)[N+]([O-])=O
#
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
 3JX  3JX  '4'-[(2,3-dimethyl-5-{[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid'  ligand  70  41  .  2021-08-04  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3JX
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
 3JX  C01  C  CR6    0  -0.072  13.3676  11.5169  41.7490
 3JX  C02  C  CR16   0  -0.284  12.6725  11.9003  42.9083
 3JX  C03  C  CR16   0  -0.288  13.3025  11.9606  44.1345
 3JX  C04  C  CR56   0   0.369  14.6459  11.5988  44.1871
 3JX  C05  C  CR56   0   0.097  15.3546  11.1834  43.0428
 3JX  C06  C  CR16   0  -0.391  14.7012  11.1455  41.8126
 3JX  N07  N  NR5    0  -0.580  15.5064  11.5578  45.2446
 3JX  C08  C  CR5    0   0.303  16.7507  11.1449  44.7991
 3JX  C09  C  CR5    0  -0.089  16.6949  10.8948  43.4540
 3JX  C10  C  CH3    0  -0.756  17.7850  10.4283  42.5501
 3JX  C11  C  CH3    0  -0.758  17.8994  11.0336  45.7357
 3JX  C12  C  CH2    0  -0.389  15.1557  11.9651  46.5818
 3JX  C13  C  CR6    0   0.089  14.8910  13.4461  46.7003
 3JX  C14  C  C      0   0.474  12.6228  11.4868  40.4602
 3JX  O15  O  O      0  -0.479  11.5688  10.8761  40.3439
 3JX  N16  N  NH1    0  -0.620  13.1664  12.1694  39.4275
 3JX  C17  C  CH1    0  -0.139  14.2012  13.1893  39.5115
 3JX  C18  C  CR6    0   0.151  13.8936  14.2382  40.5570
 3JX  C19  C  CH3    0  -0.674  14.3586  13.8337  38.1375
 3JX  C20  C  CR16   0  -0.260  15.6042  14.3738  45.9484
 3JX  C21  C  CR16   0  -0.284  15.3565  15.7290  46.0822
 3JX  C22  C  CR6    0   0.055  14.3890  16.1959  46.9702
 3JX  C23  C  CR16   0  -0.288  13.6708  15.2652  47.7149
 3JX  C24  C  CR16   0  -0.299  13.9214  13.9075  47.5819
 3JX  C25  C  CR6    0   0.135  14.0756  17.6375  47.0624
 3JX  C26  C  CR16   0  -0.278  12.7566  18.0392  46.8637
 3JX  C27  C  CR16   0  -0.228  12.4049  19.3786  46.8441
 3JX  C28  C  CR16   0  -0.259  13.3793  20.3532  47.0023
 3JX  C29  C  CR16   0  -0.255  14.6965  19.9738  47.1972
 3JX  C30  C  CR6    0  -0.084  15.0493  18.6270  47.2547
 3JX  C31  C  CR16   0  -0.287  12.6308  14.8197  40.6369
 3JX  C32  C  CR16   0  -0.250  12.3651  15.8144  41.5591
 3JX  C33  C  CR6    0   0.231  13.3876  16.2428  42.3951
 3JX  C34  C  CR16   0  -0.234  14.6518  15.6775  42.3410
 3JX  C35  C  CR16   0  -0.282  14.8898  14.6671  41.4266
 3JX  N36  N  N      1   0.330  13.1317  17.3235  43.3317
 3JX  O37  O  O      0  -0.381  11.9799  17.6020  43.5754
 3JX  O38  O  O     -1  -0.368  14.0822  17.8979  43.8073
 3JX  C39  C  C      0   0.449  16.4744  18.3335  47.5644
 3JX  O40  O  O      0  -0.437  17.3948  18.9991  47.1534
 3JX  O41  O  OH1    0  -0.580  16.6267  17.3060  48.3846
 3JX  H1   H  HCR6   0   0.249  11.6298  12.1803  42.8338
 3JX  H2   H  HCR6   0   0.258  12.7627  12.2833  45.0155
 3JX  H3   H  HCR6   0   0.255  15.2283  10.8171  40.9241
 3JX  H4   H  HCH3   0   0.235  17.9472  11.1295  41.7285
 3JX  H5   H  HCH3   0   0.242  18.7333  10.3170  43.0735
 3JX  H6   H  HCH3   0   0.237  17.5475   9.4620  42.0996
 3JX  H7   H  HCH3   0   0.252  18.1313  11.9894  46.2111
 3JX  H8   H  HCH3   0   0.258  17.7101  10.3096  46.5310
 3JX  H9   H  HCH3   0   0.265  18.7920  10.7086  45.2061
 3JX  H10  H  HCH2   0   0.277  14.2777  11.4047  46.9133
 3JX  H11  H  HCH2   0   0.296  15.9645  11.6745  47.2535
 3JX  H12  H  HNH1   0   0.397  12.6477  12.1233  38.5610
 3JX  H13  H  HCH1   0   0.267  15.1586  12.7315  39.7658
 3JX  H14  H  HCH3   0   0.253  14.6198  13.0802  37.3936
 3JX  H15  H  HCH3   0   0.240  13.4389  14.3281  37.8213
 3JX  H16  H  HCH3   0   0.256  15.1536  14.5767  38.1608
 3JX  H17  H  HCR6   0   0.251  16.3474  14.0431  45.2330
 3JX  H18  H  HCR6   0   0.253  15.9112  16.4290  45.4694
 3JX  H19  H  HCR6   0   0.254  12.9090  15.6020  48.4074
 3JX  H20  H  HCR6   0   0.254  13.3466  13.2000  48.1684
 3JX  H21  H  HCR6   0   0.257  11.9978  17.2859  46.6962
 3JX  H22  H  HCR6   0   0.263  11.3718  19.6594  46.6867
 3JX  H23  H  HCR6   0   0.263  13.1177  21.4025  46.9769
 3JX  H24  H  HCR6   0   0.267  15.4563  20.7317  47.3355
 3JX  H25  H  HCR6   0   0.267  11.8385  14.4970  39.9728
 3JX  H26  H  HCR6   0   0.291  11.3814  16.2586  41.6047
 3JX  H27  H  HCR6   0   0.286  15.4391  16.0020  43.0051
 3JX  H28  H  HCR6   0   0.260  15.8677  14.2037  41.3968
 3JX  H29  H  HOH1   0   0.485  17.5694  17.1475  48.5450

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
 3JX  C32  C31  aromatic  1.382  0.020  1.382
 3JX  C32  C33  aromatic  1.388  0.020  1.388
 3JX  C31  C18  aromatic  1.393  0.020  1.393
 3JX  C19  C17  single    1.526  0.020  1.526
 3JX  O37  N36  double    1.210  0.020  1.210
 3JX  N36  C33  single    1.453  0.020  1.453
 3JX  N36  O38  single    1.208  0.020  1.208
 3JX  C33  C34  aromatic  1.386  0.020  1.386
 3JX  C18  C17  single    1.513  0.020  1.513
 3JX  C18  C35  aromatic  1.390  0.020  1.390
 3JX  C17  N16  single    1.455  0.020  1.455
 3JX  N16  C14  single    1.352  0.020  1.352
 3JX  C34  C35  aromatic  1.383  0.020  1.383
 3JX  C14  O15  double    1.224  0.020  1.224
 3JX  C14  C01  single    1.489  0.020  1.489
 3JX  C06  C01  aromatic  1.386  0.020  1.386
 3JX  C06  C05  aromatic  1.393  0.020  1.393
 3JX  C01  C02  aromatic  1.405  0.020  1.405
 3JX  C10  C09  single    1.491  0.020  1.491
 3JX  C05  C09  aromatic  1.431  0.020  1.431
 3JX  C05  C04  aromatic  1.409  0.020  1.409
 3JX  C02  C03  aromatic  1.380  0.020  1.380
 3JX  C09  C08  aromatic  1.369  0.020  1.369
 3JX  C04  C03  aromatic  1.392  0.020  1.392
 3JX  C04  N07  aromatic  1.364  0.020  1.364
 3JX  C08  N07  aromatic  1.385  0.020  1.385
 3JX  C08  C11  single    1.486  0.020  1.486
 3JX  N07  C12  single    1.441  0.020  1.441
 3JX  C20  C21  aromatic  1.384  0.020  1.384
 3JX  C20  C13  aromatic  1.391  0.020  1.391
 3JX  C12  C13  single    1.509  0.020  1.509
 3JX  C21  C22  aromatic  1.394  0.020  1.394
 3JX  C13  C24  aromatic  1.389  0.020  1.389
 3JX  O40  C39  double    1.208  0.020  1.208
 3JX  C22  C25  single    1.478  0.020  1.478
 3JX  C22  C23  aromatic  1.392  0.020  1.392
 3JX  C24  C23  aromatic  1.387  0.020  1.387
 3JX  C25  C26  aromatic  1.393  0.020  1.393
 3JX  C25  C30  aromatic  1.401  0.020  1.401
 3JX  C39  C30  single    1.488  0.020  1.488
 3JX  C39  O41  single    1.323  0.020  1.323
 3JX  C26  C27  aromatic  1.385  0.020  1.385
 3JX  C30  C29  aromatic  1.393  0.020  1.393
 3JX  C27  C28  aromatic  1.387  0.020  1.387
 3JX  C29  C28  aromatic  1.385  0.020  1.385
 3JX  C02  H1   single    0.930  0.020  1.080
 3JX  C03  H2   single    0.930  0.020  1.080
 3JX  C06  H3   single    0.930  0.020  1.080
 3JX  C10  H4   single    0.970  0.020  1.090
 3JX  C10  H5   single    0.970  0.020  1.090
 3JX  C10  H6   single    0.970  0.020  1.090
 3JX  C11  H7   single    0.970  0.020  1.090
 3JX  C11  H8   single    0.970  0.020  1.090
 3JX  C11  H9   single    0.970  0.020  1.090
 3JX  C12  H10  single    0.970  0.020  1.090
 3JX  C12  H11  single    0.970  0.020  1.090
 3JX  N16  H12  single    0.860  0.020  1.020
 3JX  C17  H13  single    0.970  0.020  1.090
 3JX  C19  H14  single    0.970  0.020  1.090
 3JX  C19  H15  single    0.970  0.020  1.090
 3JX  C19  H16  single    0.970  0.020  1.090
 3JX  C20  H17  single    0.930  0.020  1.080
 3JX  C21  H18  single    0.930  0.020  1.080
 3JX  C23  H19  single    0.930  0.020  1.080
 3JX  C24  H20  single    0.930  0.020  1.080
 3JX  C26  H21  single    0.930  0.020  1.080
 3JX  C27  H22  single    0.930  0.020  1.080
 3JX  C28  H23  single    0.930  0.020  1.080
 3JX  C29  H24  single    0.930  0.020  1.080
 3JX  C31  H25  single    0.930  0.020  1.080
 3JX  C32  H26  single    0.930  0.020  1.080
 3JX  C34  H27  single    0.930  0.020  1.080
 3JX  C35  H28  single    0.930  0.020  1.080
 3JX  O41  H29  single    0.850  0.020  0.980

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
 3JX  C14  C01  C06  121.05  3.000
 3JX  C06  C01  C02  120.75  3.000
 3JX  C14  C01  C02  118.18  3.000
 3JX  H1   C02  C03  119.32  3.000
 3JX  H1   C02  C01  119.37  3.000
 3JX  C03  C02  C01  121.28  3.000
 3JX  H2   C03  C04  121.87  3.000
 3JX  H2   C03  C02  120.57  3.000
 3JX  C04  C03  C02  117.56  3.000
 3JX  N07  C04  C05  107.67  3.000
 3JX  N07  C04  C03  130.22  3.000
 3JX  C05  C04  C03  122.10  3.000
 3JX  C09  C05  C06  133.41  3.000
 3JX  C09  C05  C04  107.29  3.000
 3JX  C06  C05  C04  119.29  3.000
 3JX  H3   C06  C05  120.26  3.000
 3JX  H3   C06  C01  120.76  3.000
 3JX  C05  C06  C01  118.98  3.000
 3JX  C12  N07  C08  126.97  3.000
 3JX  C12  N07  C04  123.88  3.000
 3JX  C08  N07  C04  109.05  3.000
 3JX  C11  C08  C09  129.56  3.000
 3JX  C11  C08  N07  120.94  3.000
 3JX  C09  C08  N07  109.50  3.000
 3JX  C10  C09  C08  128.52  3.000
 3JX  C08  C09  C05  106.48  3.000
 3JX  C10  C09  C05  125.00  3.000
 3JX  H6   C10  H5   107.29  3.000
 3JX  H6   C10  H4   106.86  3.000
 3JX  H5   C10  H4   107.33  3.000
 3JX  H6   C10  C09  111.58  3.000
 3JX  H5   C10  C09  112.17  3.000
 3JX  H4   C10  C09  111.33  3.000
 3JX  H9   C11  H8   107.39  3.000
 3JX  H9   C11  H7   107.40  3.000
 3JX  H8   C11  H7   107.46  3.000
 3JX  H9   C11  C08  110.48  3.000
 3JX  H8   C11  C08  112.00  3.000
 3JX  H7   C11  C08  111.89  3.000
 3JX  H11  C12  H10  105.80  3.000
 3JX  H11  C12  C13  110.07  3.000
 3JX  H10  C12  C13  109.78  3.000
 3JX  H11  C12  N07  108.40  3.000
 3JX  H10  C12  N07  109.39  3.000
 3JX  C13  C12  N07  113.13  3.000
 3JX  C24  C13  C20  118.64  3.000
 3JX  C24  C13  C12  119.88  3.000
 3JX  C20  C13  C12  121.48  3.000
 3JX  N16  C14  O15  121.71  3.000
 3JX  O15  C14  C01  121.55  3.000
 3JX  N16  C14  C01  116.73  3.000
 3JX  H12  N16  C17  116.50  3.000
 3JX  H12  N16  C14  115.17  3.000
 3JX  C17  N16  C14  126.56  3.000
 3JX  H13  C17  C19  107.25  3.000
 3JX  H13  C17  C18  107.95  3.000
 3JX  C19  C17  C18  110.52  3.000
 3JX  H13  C17  N16  110.08  3.000
 3JX  C18  C17  N16  112.41  3.000
 3JX  C19  C17  N16  108.50  3.000
 3JX  C35  C18  C31  119.03  3.000
 3JX  C35  C18  C17  120.03  3.000
 3JX  C31  C18  C17  120.91  3.000
 3JX  H16  C19  H15  108.21  3.000
 3JX  H16  C19  H14  108.14  3.000
 3JX  H15  C19  H14  108.50  3.000
 3JX  H16  C19  C17  110.15  3.000
 3JX  H15  C19  C17  111.43  3.000
 3JX  H14  C19  C17  110.32  3.000
 3JX  H17  C20  C21  119.05  3.000
 3JX  H17  C20  C13  120.34  3.000
 3JX  C21  C20  C13  120.60  3.000
 3JX  H18  C21  C22  119.96  3.000
 3JX  H18  C21  C20  119.11  3.000
 3JX  C22  C21  C20  120.92  3.000
 3JX  C25  C22  C23  120.63  3.000
 3JX  C23  C22  C21  118.37  3.000
 3JX  C25  C22  C21  120.90  3.000
 3JX  H19  C23  C24  119.52  3.000
 3JX  H19  C23  C22  119.81  3.000
 3JX  C24  C23  C22  120.67  3.000
 3JX  H20  C24  C23  119.42  3.000
 3JX  H20  C24  C13  119.78  3.000
 3JX  C23  C24  C13  120.80  3.000
 3JX  C30  C25  C26  118.28  3.000
 3JX  C30  C25  C22  123.36  3.000
 3JX  C26  C25  C22  118.23  3.000
 3JX  H21  C26  C27  119.54  3.000
 3JX  H21  C26  C25  119.02  3.000
 3JX  C27  C26  C25  121.42  3.000
 3JX  H22  C27  C28  120.33  3.000
 3JX  H22  C27  C26  119.70  3.000
 3JX  C28  C27  C26  119.96  3.000
 3JX  H23  C28  C29  119.94  3.000
 3JX  H23  C28  C27  120.59  3.000
 3JX  C29  C28  C27  119.46  3.000
 3JX  H24  C29  C30  119.60  3.000
 3JX  H24  C29  C28  119.61  3.000
 3JX  C30  C29  C28  120.77  3.000
 3JX  C39  C30  C29  116.22  3.000
 3JX  C29  C30  C25  120.05  3.000
 3JX  C39  C30  C25  123.70  3.000
 3JX  H25  C31  C32  118.88  3.000
 3JX  H25  C31  C18  120.25  3.000
 3JX  C32  C31  C18  120.87  3.000
 3JX  H26  C32  C33  121.22  3.000
 3JX  H26  C32  C31  119.93  3.000
 3JX  C33  C32  C31  118.83  3.000
 3JX  N36  C33  C34  119.29  3.000
 3JX  C34  C33  C32  121.49  3.000
 3JX  N36  C33  C32  119.21  3.000
 3JX  H27  C34  C35  120.03  3.000
 3JX  H27  C34  C33  121.23  3.000
 3JX  C35  C34  C33  118.73  3.000
 3JX  H28  C35  C34  119.09  3.000
 3JX  H28  C35  C18  119.88  3.000
 3JX  C34  C35  C18  121.03  3.000
 3JX  O38  N36  O37  124.08  3.000
 3JX  O38  N36  C33  117.96  3.000
 3JX  O37  N36  C33  117.96  3.000
 3JX  O41  C39  O40  123.44  3.000
 3JX  O41  C39  C30  113.10  3.000
 3JX  O40  C39  C30  123.39  3.000
 3JX  H29  O41  C39  109.96  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
 3JX  CONST_01  C09  C05  C06  C01  180.00   0.0  0
 3JX  CONST_02  C04  C05  C06  C01    0.00   0.0  0
 3JX  CONST_03  C04  C03  C02  C01    0.00   0.0  0
 3JX  CONST_04  C05  C06  C01  C02    0.00   0.0  0
 3JX  CONST_05  C05  C04  C03  C02    0.00   0.0  0
 3JX  CONST_06  N07  C04  C03  C02  180.00   0.0  0
 3JX  CONST_07  C06  C01  C02  C03    0.00   0.0  0
 3JX  CONST_08  C06  C05  C04  C03    0.00   0.0  0
 3JX  CONST_09  C09  C05  C04  C03  180.00   0.0  0
 3JX  CONST_10  C08  N07  C04  C03  180.00   0.0  0
 3JX  CONST_11  C08  C09  C05  C04    0.00   0.0  0
 3JX  CONST_12  C09  C08  N07  C04    0.00   0.0  0
 3JX  CONST_13  N07  C08  C09  C05    0.00   0.0  0
 3JX  CONST_14  C08  N07  C04  C05    0.00   0.0  0
 3JX  CONST_15  C08  C09  C05  C06  180.00   0.0  0
 3JX  CONST_16  N07  C04  C05  C06  180.00   0.0  0
 3JX  CONST_17  C09  C05  C04  N07    0.00   0.0  0
 3JX  CONST_18  C22  C21  C20  C13    0.00   0.0  0
 3JX  CONST_19  C22  C23  C24  C13    0.00   0.0  0
 3JX  CONST_20  C33  C32  C31  C18    0.00   0.0  0
 3JX  CONST_21  C33  C34  C35  C18    0.00   0.0  0
 3JX  CONST_22  C25  C22  C21  C20  180.00   0.0  0
 3JX  CONST_23  C23  C22  C21  C20    0.00   0.0  0
 3JX  CONST_24  C23  C24  C13  C20    0.00   0.0  0
 3JX  CONST_25  C24  C13  C20  C21    0.00   0.0  0
 3JX  CONST_28  C24  C23  C22  C21    0.00   0.0  0
 3JX  CONST_29  C27  C26  C25  C22  180.00   0.0  0
 3JX  CONST_30  C29  C30  C25  C22  180.00   0.0  0
 3JX  CONST_33  C25  C22  C23  C24  180.00   0.0  0
 3JX  CONST_34  C28  C27  C26  C25    0.00   0.0  0
 3JX  CONST_35  C28  C29  C30  C25    0.00   0.0  0
 3JX  CONST_36  C29  C30  C25  C26    0.00   0.0  0
 3JX  CONST_37  C29  C28  C27  C26    0.00   0.0  0
 3JX  CONST_38  C30  C25  C26  C27    0.00   0.0  0
 3JX  CONST_39  C30  C29  C28  C27    0.00   0.0  0
 3JX  CONST_40  C34  C33  C32  C31    0.00   0.0  0
 3JX  CONST_41  C34  C35  C18  C31    0.00   0.0  0
 3JX  CONST_42  C35  C18  C31  C32    0.00   0.0  0
 3JX  CONST_43  C35  C34  C33  C32    0.00   0.0  0
 3JX  CONST_44  C14  C01  C02  C03  180.00   0.0  0
 3JX  CONST_45  C12  N07  C04  C03    0.00   0.0  0
 3JX  CONST_46  C10  C09  C05  C04  180.00   0.0  0
 3JX  CONST_47  C11  C08  N07  C04  180.00   0.0  0
 3JX  CONST_48  C14  C01  C06  C05  180.00   0.0  0
 3JX  CONST_49  C11  C08  C09  C05  180.00   0.0  0
 3JX  CONST_50  C12  N07  C04  C05  180.00   0.0  0
 3JX  CONST_51  C10  C09  C05  C06    0.00   0.0  0
 3JX  CONST_52  C10  C09  C08  N07  180.00   0.0  0
 3JX  CONST_53  C12  N07  C08  C09  180.00   0.0  0
 3JX  CONST_54  C21  C20  C13  C12  180.00   0.0  0
 3JX  CONST_55  C23  C24  C13  C12  180.00   0.0  0
 3JX  CONST_56  C32  C31  C18  C17  180.00   0.0  0
 3JX  CONST_57  C34  C35  C18  C17  180.00   0.0  0
 3JX  CONST_58  C39  C30  C25  C22    0.00   0.0  0
 3JX  CONST_59  C39  C30  C25  C26  180.00   0.0  0
 3JX  CONST_60  C39  C30  C29  C28  180.00   0.0  0
 3JX  CONST_61  N36  C33  C32  C31  180.00   0.0  0
 3JX  CONST_62  N36  C33  C34  C35  180.00   0.0  0
 3JX  CONST_63  H2   C03  C02  C01  180.00   0.0  0
 3JX  CONST_64  H3   C06  C01  C02  180.00   0.0  0
 3JX  CONST_65  H1   C02  C03  C04  180.00   0.0  0
 3JX  CONST_66  H18  C21  C20  C13  180.00   0.0  0
 3JX  CONST_67  H19  C23  C24  C13  180.00   0.0  0
 3JX  CONST_68  H26  C32  C31  C18  180.00   0.0  0
 3JX  CONST_69  H27  C34  C35  C18  180.00   0.0  0
 3JX  CONST_70  H20  C24  C13  C20  180.00   0.0  0
 3JX  CONST_71  H17  C20  C21  C22  180.00   0.0  0
 3JX  CONST_72  H21  C26  C25  C22    0.00   0.0  0
 3JX  CONST_73  H22  C27  C26  C25  180.00   0.0  0
 3JX  CONST_74  H24  C29  C30  C25  180.00   0.0  0
 3JX  CONST_75  H23  C28  C27  C26  180.00   0.0  0
 3JX  CONST_76  H28  C35  C18  C31  180.00   0.0  0
 3JX  CONST_77  H25  C31  C32  C33  180.00   0.0  0
 3JX  CONST_83  H12  N16  C14  C01  180.00   0.0  0
 3JX  CONST_84  H29  O41  C39  C30  180.00   0.0  0
 3JX  Var_01    C13  C12  N07  C04  -67.00  30.0  2
 3JX  Var_02    C20  C13  C12  N07  -34.94  30.0  2
 3JX  Var_03    N16  C14  C01  C02  127.47  30.0  2
 3JX  Var_04    O40  C39  C30  C25  144.63  30.0  2
 3JX  Var_05    H4   C10  C09  C05   57.05  30.0  2
 3JX  Var_06    H7   C11  C08  N07  -59.68  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
 3JX  chir_01  C17  C19  C18  N16  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
 3JX  plan-1  C12  0.020
 3JX  plan-1  C13  0.020
 3JX  plan-1  C20  0.020
 3JX  plan-1  C21  0.020
 3JX  plan-1  C22  0.020
 3JX  plan-1  C23  0.020
 3JX  plan-1  C24  0.020
 3JX  plan-1  C25  0.020
 3JX  plan-1  H17  0.020
 3JX  plan-1  H18  0.020
 3JX  plan-1  H19  0.020
 3JX  plan-1  H20  0.020
 3JX  plan-2  C22  0.020
 3JX  plan-2  C25  0.020
 3JX  plan-2  C26  0.020
 3JX  plan-2  C27  0.020
 3JX  plan-2  C28  0.020
 3JX  plan-2  C29  0.020
 3JX  plan-2  C30  0.020
 3JX  plan-2  C39  0.020
 3JX  plan-2  H21  0.020
 3JX  plan-2  H22  0.020
 3JX  plan-2  H23  0.020
 3JX  plan-2  H24  0.020
 3JX  plan-3  C17  0.020
 3JX  plan-3  C18  0.020
 3JX  plan-3  C31  0.020
 3JX  plan-3  C32  0.020
 3JX  plan-3  C33  0.020
 3JX  plan-3  C34  0.020
 3JX  plan-3  C35  0.020
 3JX  plan-3  N36  0.020
 3JX  plan-3  H25  0.020
 3JX  plan-3  H26  0.020
 3JX  plan-3  H27  0.020
 3JX  plan-3  H28  0.020
 3JX  plan-4  C01  0.020
 3JX  plan-4  C02  0.020
 3JX  plan-4  C03  0.020
 3JX  plan-4  C04  0.020
 3JX  plan-4  C05  0.020
 3JX  plan-4  C06  0.020
 3JX  plan-4  N07  0.020
 3JX  plan-4  C08  0.020
 3JX  plan-4  C09  0.020
 3JX  plan-4  C10  0.020
 3JX  plan-4  C11  0.020
 3JX  plan-4  C12  0.020
 3JX  plan-4  C14  0.020
 3JX  plan-4  H1   0.020
 3JX  plan-4  H2   0.020
 3JX  plan-4  H3   0.020
 3JX  plan-5  C01  0.020
 3JX  plan-5  C14  0.020
 3JX  plan-5  O15  0.020
 3JX  plan-5  N16  0.020
 3JX  plan-5  C17  0.020
 3JX  plan-5  H12  0.020
 3JX  plan-6  C33  0.020
 3JX  plan-6  N36  0.020
 3JX  plan-6  O37  0.020
 3JX  plan-6  O38  0.020
 3JX  plan-7  C30  0.020
 3JX  plan-7  C39  0.020
 3JX  plan-7  O40  0.020
 3JX  plan-7  O41  0.020
 3JX  plan-7  H29  0.020

