# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 28 00:00:08 2020
#   Inital geometry file: a 181 line input string
#   Ligand name: 4'-[(2,3-dimethyl-5-{[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid
#   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  69  41  .  2021-08-04  2021-08-04  
;
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  -0.043   -2.2558   1.2446  -0.9767
 3JX  C02  C  CR16   0  -0.321   -1.7825   0.1963  -0.1632
 3JX  C03  C  CR16   0  -0.299   -0.5723   0.2813   0.4959
 3JX  C04  C  CR56   0   0.358    0.1707   1.4494   0.3405
 3JX  C05  C  CR56   0   0.096   -0.2743   2.5065  -0.4827
 3JX  C06  C  CR16   0  -0.404   -1.4912   2.3900  -1.1488
 3JX  N07  N  NR5    0  -0.574    1.3702   1.8187   0.8724
 3JX  C08  C  CR5    0   0.311    1.7061   3.0764   0.4018
 3JX  C09  C  CR5    0  -0.085    0.7201   3.5342  -0.4297
 3JX  C10  C  CH3    0  -0.754    0.6496   4.8345  -1.1549
 3JX  C11  C  CH3    0  -0.746    2.9776   3.7242   0.8146
 3JX  C12  C  CH2    0  -0.394    2.1842   1.0177   1.7544
 3JX  C13  C  CR6    0   0.095    3.3954   0.4191   1.0842
 3JX  C14  C  C      0   0.538   -3.5606   1.1670  -1.6926
 3JX  O15  O  O      0  -0.498   -3.7709   1.8018  -2.7193
 3JX  N16  N  NH1    0  -0.663   -4.4977   0.3764  -1.1328
 3JX  C17  C  CH1    0  -0.143   -5.8199   0.1952  -1.7126
 3JX  C18  C  CR6    0   0.134   -6.7855  -0.1638  -0.6080
 3JX  C19  C  CH3    0  -0.652   -5.8157  -0.8437  -2.8309
 3JX  C20  C  CR16   0  -0.274    3.3317  -0.0992  -0.2040
 3JX  C21  C  CR16   0  -0.296    4.4521  -0.6678  -0.7921
 3JX  C22  C  CR6    0   0.086    5.6641  -0.7447  -0.1082
 3JX  C23  C  CR16   0  -0.280    5.7224  -0.2199   1.1813
 3JX  C24  C  CR16   0  -0.299    4.6062   0.3557   1.7658
 3JX  C25  C  CR6    0   0.057    6.8719  -1.2956  -0.7601
 3JX  C26  C  CR16   0  -0.300    7.2110  -0.8331  -2.0333
 3JX  C27  C  CR16   0  -0.256    8.3589  -1.2690  -2.6774
 3JX  C28  C  CR16   0  -0.258    9.2056  -2.1612  -2.0348
 3JX  C29  C  CR16   0  -0.286    8.8889  -2.6080  -0.7601
 3JX  C30  C  CR6    0  -0.085    7.7184  -2.2097  -0.1180
 3JX  C31  C  CR16   0  -0.291   -6.7048  -1.3953   0.0396
 3JX  C32  C  CR16   0  -0.251   -7.5803  -1.7217   1.0591
 3JX  C33  C  CR6    0   0.241   -8.5508  -0.8008   1.4270
 3JX  C34  C  CR16   0  -0.247   -8.6576   0.4309   0.8000
 3JX  C35  C  CR16   0  -0.311   -7.7677   0.7395  -0.2148
 3JX  N36  N  N      1   0.331   -9.4766  -1.1364   2.4976
 3JX  O37  O  O      0  -0.378  -10.3154  -0.3209   2.8009
 3JX  O38  O  O     -1  -0.378   -9.3604  -2.2142   3.0319
 3JX  C39  C  C      0   0.341    7.3850  -2.8461   1.2241
 3JX  O40  O  O      0  -0.587    6.2412  -3.3186   1.3381
 3JX  O41  O  OC    -1  -0.601    8.3028  -2.8655   2.0666
 3JX  H1   H  HCR6   0   0.249   -2.3493  -0.7214  -0.0688
 3JX  H2   H  HCR6   0   0.267   -0.2229  -0.5449   1.1019
 3JX  H3   H  HCR6   0   0.245   -1.8481   3.1908  -1.7848
 3JX  H4   H  HCH3   0   0.237   -0.2526   5.3900  -0.8906
 3JX  H5   H  HCH3   0   0.242    1.5013   5.4758  -0.9324
 3JX  H6   H  HCH3   0   0.238    0.6277   4.6894  -2.2371
 3JX  H7   H  HCH3   0   0.259    3.8471   3.2059   0.4058
 3JX  H8   H  HCH3   0   0.263    3.0139   4.7538   0.4656
 3JX  H9   H  HCH3   0   0.253    3.0922   3.7424   1.9002
 3JX  H10  H  HCH2   0   0.280    2.4924   1.6185   2.6125
 3JX  H11  H  HCH2   0   0.289    1.5528   0.2264   2.1612
 3JX  H12  H  HNH1   0   0.407   -4.3188  -0.0194  -0.2245
 3JX  H13  H  HCH1   0   0.271   -6.1325   1.1528  -2.1340
 3JX  H14  H  HCH3   0   0.230   -5.4788  -1.8170  -2.4738
 3JX  H15  H  HCH3   0   0.241   -6.8170  -0.9588  -3.2466
 3JX  H16  H  HCH3   0   0.248   -5.1517  -0.5297  -3.6352
 3JX  H17  H  HCR6   0   0.248    2.4047  -0.0629  -0.7646
 3JX  H18  H  HCR6   0   0.249    4.3743  -1.0697  -1.7952
 3JX  H19  H  HCR6   0   0.247    6.6558  -0.2384   1.7309
 3JX  H20  H  HCR6   0   0.250    4.6837   0.7715   2.7639
 3JX  H21  H  HCR6   0   0.248    6.5726  -0.1047  -2.5191
 3JX  H22  H  HCR6   0   0.252    8.5961  -0.9011  -3.6672
 3JX  H23  H  HCR6   0   0.250   10.1103  -2.5041  -2.5208
 3JX  H24  H  HCR6   0   0.247    9.5542  -3.2996  -0.2586
 3JX  H25  H  HCR6   0   0.278   -5.9560  -2.1223  -0.2491
 3JX  H26  H  HCR6   0   0.300   -7.5017  -2.6810   1.5491
 3JX  H27  H  HCR6   0   0.299   -9.4124   1.1471   1.0898
 3JX  H28  H  HCR6   0   0.277   -7.8411   1.7013  -0.7057

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  1.383  0.020  1.383
 3JX  C32  C33  aromatic  1.388  0.020  1.388
 3JX  C31  C18  aromatic  1.394  0.020  1.394
 3JX  C19  C17  single    1.526  0.020  1.526
 3JX  O37  N36  double    1.208  0.020  1.208
 3JX  N36  C33  single    1.455  0.020  1.455
 3JX  N36  O38  single    1.209  0.020  1.209
 3JX  C33  C34  aromatic  1.386  0.020  1.386
 3JX  C18  C17  single    1.510  0.020  1.510
 3JX  C18  C35  aromatic  1.391  0.020  1.391
 3JX  C17  N16  single    1.455  0.020  1.455
 3JX  N16  C14  single    1.348  0.020  1.348
 3JX  C34  C35  aromatic  1.385  0.020  1.385
 3JX  C14  O15  double    1.225  0.020  1.225
 3JX  C14  C01  single    1.490  0.020  1.490
 3JX  C06  C01  aromatic  1.388  0.020  1.388
 3JX  C06  C05  aromatic  1.392  0.020  1.392
 3JX  C01  C02  aromatic  1.409  0.020  1.409
 3JX  C10  C09  single    1.491  0.020  1.491
 3JX  C05  C09  aromatic  1.431  0.020  1.431
 3JX  C05  C04  aromatic  1.412  0.020  1.412
 3JX  C02  C03  aromatic  1.381  0.020  1.381
 3JX  C09  C08  aromatic  1.369  0.020  1.369
 3JX  C04  C03  aromatic  1.393  0.020  1.393
 3JX  C04  N07  aromatic  1.363  0.020  1.363
 3JX  C08  N07  aromatic  1.384  0.020  1.384
 3JX  C08  C11  single    1.486  0.020  1.486
 3JX  N07  C12  single    1.443  0.020  1.443
 3JX  C20  C21  aromatic  1.387  0.020  1.387
 3JX  C20  C13  aromatic  1.390  0.020  1.390
 3JX  C12  C13  single    1.508  0.020  1.508
 3JX  C21  C22  aromatic  1.394  0.020  1.394
 3JX  C13  C24  aromatic  1.391  0.020  1.391
 3JX  O40  C39  deloc     1.243  0.020  1.243
 3JX  C22  C25  single    1.479  0.020  1.479
 3JX  C22  C23  aromatic  1.393  0.020  1.393
 3JX  C24  C23  aromatic  1.385  0.020  1.385
 3JX  C25  C26  aromatic  1.396  0.020  1.396
 3JX  C25  C30  aromatic  1.402  0.020  1.402
 3JX  C39  C30  single    1.522  0.020  1.522
 3JX  C39  O41  deloc     1.246  0.020  1.246
 3JX  C26  C27  aromatic  1.387  0.020  1.387
 3JX  C30  C29  aromatic  1.393  0.020  1.393
 3JX  C27  C28  aromatic  1.388  0.020  1.388
 3JX  C29  C28  aromatic  1.387  0.020  1.387
 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

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  117.76  3.000
 3JX  C06  C01  C02  120.04  3.000
 3JX  C14  C01  C02  122.20  3.000
 3JX  H1   C02  C03  117.99  3.000
 3JX  H1   C02  C01  120.34  3.000
 3JX  C03  C02  C01  121.62  3.000
 3JX  H2   C03  C04  122.02  3.000
 3JX  H2   C03  C02  120.21  3.000
 3JX  C04  C03  C02  117.77  3.000
 3JX  N07  C04  C05  107.58  3.000
 3JX  N07  C04  C03  130.77  3.000
 3JX  C05  C04  C03  121.65  3.000
 3JX  C09  C05  C06  133.25  3.000
 3JX  C09  C05  C04  107.28  3.000
 3JX  C06  C05  C04  119.47  3.000
 3JX  H3   C06  C05  120.47  3.000
 3JX  H3   C06  C01  120.10  3.000
 3JX  C05  C06  C01  119.42  3.000
 3JX  C12  N07  C08  125.12  3.000
 3JX  C12  N07  C04  125.77  3.000
 3JX  C08  N07  C04  109.09  3.000
 3JX  C11  C08  C09  129.76  3.000
 3JX  C11  C08  N07  120.62  3.000
 3JX  C09  C08  N07  109.61  3.000
 3JX  C10  C09  C08  128.42  3.000
 3JX  C08  C09  C05  106.44  3.000
 3JX  C10  C09  C05  125.14  3.000
 3JX  H6   C10  H5   107.24  3.000
 3JX  H6   C10  H4   106.91  3.000
 3JX  H5   C10  H4   107.29  3.000
 3JX  H6   C10  C09  111.54  3.000
 3JX  H5   C10  C09  112.17  3.000
 3JX  H4   C10  C09  111.41  3.000
 3JX  H9   C11  H8   107.44  3.000
 3JX  H9   C11  H7   107.25  3.000
 3JX  H8   C11  H7   107.62  3.000
 3JX  H9   C11  C08  111.93  3.000
 3JX  H8   C11  C08  110.62  3.000
 3JX  H7   C11  C08  111.76  3.000
 3JX  H11  C12  H10  105.62  3.000
 3JX  H11  C12  C13  110.03  3.000
 3JX  H10  C12  C13  109.94  3.000
 3JX  H11  C12  N07  107.70  3.000
 3JX  H10  C12  N07  109.52  3.000
 3JX  C13  C12  N07  113.69  3.000
 3JX  C24  C13  C20  118.50  3.000
 3JX  C24  C13  C12  119.96  3.000
 3JX  C20  C13  C12  121.53  3.000
 3JX  N16  C14  O15  122.18  3.000
 3JX  O15  C14  C01  121.72  3.000
 3JX  N16  C14  C01  116.09  3.000
 3JX  H12  N16  C17  118.17  3.000
 3JX  H12  N16  C14  118.80  3.000
 3JX  C17  N16  C14  122.64  3.000
 3JX  H13  C17  C19  108.36  3.000
 3JX  H13  C17  C18  107.92  3.000
 3JX  C19  C17  C18  112.08  3.000
 3JX  H13  C17  N16  107.74  3.000
 3JX  C18  C17  N16  108.61  3.000
 3JX  C19  C17  N16  111.97  3.000
 3JX  C35  C18  C31  118.90  3.000
 3JX  C35  C18  C17  120.25  3.000
 3JX  C31  C18  C17  120.85  3.000
 3JX  H16  C19  H15  107.99  3.000
 3JX  H16  C19  H14  108.11  3.000
 3JX  H15  C19  H14  108.33  3.000
 3JX  H16  C19  C17  110.27  3.000
 3JX  H15  C19  C17  110.41  3.000
 3JX  H14  C19  C17  111.62  3.000
 3JX  H17  C20  C21  119.02  3.000
 3JX  H17  C20  C13  120.40  3.000
 3JX  C21  C20  C13  120.57  3.000
 3JX  H18  C21  C22  119.76  3.000
 3JX  H18  C21  C20  119.11  3.000
 3JX  C22  C21  C20  121.12  3.000
 3JX  C25  C22  C23  120.94  3.000
 3JX  C23  C22  C21  118.01  3.000
 3JX  C25  C22  C21  120.96  3.000
 3JX  H19  C23  C24  119.17  3.000
 3JX  H19  C23  C22  119.93  3.000
 3JX  C24  C23  C22  120.89  3.000
 3JX  H20  C24  C23  119.36  3.000
 3JX  H20  C24  C13  119.73  3.000
 3JX  C23  C24  C13  120.90  3.000
 3JX  C30  C25  C26  119.15  3.000
 3JX  C30  C25  C22  122.29  3.000
 3JX  C26  C25  C22  118.48  3.000
 3JX  H21  C26  C27  119.39  3.000
 3JX  H21  C26  C25  119.23  3.000
 3JX  C27  C26  C25  121.36  3.000
 3JX  H22  C27  C28  120.55  3.000
 3JX  H22  C27  C26  119.96  3.000
 3JX  C28  C27  C26  119.48  3.000
 3JX  H23  C28  C29  120.08  3.000
 3JX  H23  C28  C27  120.37  3.000
 3JX  C29  C28  C27  119.55  3.000
 3JX  H24  C29  C30  119.04  3.000
 3JX  H24  C29  C28  119.40  3.000
 3JX  C30  C29  C28  121.55  3.000
 3JX  C39  C30  C29  118.09  3.000
 3JX  C29  C30  C25  118.87  3.000
 3JX  C39  C30  C25  122.98  3.000
 3JX  H25  C31  C32  118.42  3.000
 3JX  H25  C31  C18  120.62  3.000
 3JX  C32  C31  C18  120.96  3.000
 3JX  H26  C32  C33  121.34  3.000
 3JX  H26  C32  C31  119.87  3.000
 3JX  C33  C32  C31  118.79  3.000
 3JX  N36  C33  C34  119.27  3.000
 3JX  C34  C33  C32  121.58  3.000
 3JX  N36  C33  C32  119.16  3.000
 3JX  H27  C34  C35  119.87  3.000
 3JX  H27  C34  C33  121.44  3.000
 3JX  C35  C34  C33  118.69  3.000
 3JX  H28  C35  C34  119.14  3.000
 3JX  H28  C35  C18  119.78  3.000
 3JX  C34  C35  C18  121.08  3.000
 3JX  O38  N36  O37  123.89  3.000
 3JX  O38  N36  C33  118.02  3.000
 3JX  O37  N36  C33  118.08  3.000
 3JX  O41  C39  O40  127.59  3.000
 3JX  O41  C39  C30  116.19  3.000
 3JX  O40  C39  C30  116.19  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_78  O37  N36  C33  C32  180.00   0.0  0
 3JX  CONST_79  O38  N36  C33  C32    0.00   0.0  0
 3JX  CONST_80  O37  N36  C33  C34    0.00   0.0  0
 3JX  CONST_81  O38  N36  C33  C34  180.00   0.0  0
 3JX  CONST_82  C17  N16  C14  C01  180.00   0.0  0
 3JX  CONST_83  H12  N16  C14  C01    0.00   0.0  0
 3JX  CONST_84  C17  N16  C14  O15    0.00   0.0  0
 3JX  Var_01    C13  C12  N07  C04  104.88  30.0  2
 3JX  Var_02    C20  C13  C12  N07  -40.27  30.0  2
 3JX  Var_03    N16  C14  C01  C02   27.03  30.0  2
 3JX  Var_04    O40  C39  C30  C25   47.75  30.0  3
 3JX  Var_05    H4   C10  C09  C05   57.42  30.0  2
 3JX  Var_06    H7   C11  C08  N07   67.98  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

