# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 19 21:03:57 2020
#   Inital geometry file: a 227 line input string
#   Ligand name: 1,1'-[[1,1'-biphenyl]-4,4'-diylbis(methylene)]bis{4-[(4-chlorophenyl)(methyl)amino]quinolin-1-ium}
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(c1ccc(Cl)cc1)c2cc[n+](Cc3ccc(cc3)c4ccc(C[n+]5ccc(N(C)c6ccc(Cl)cc6)c7ccccc57)cc4)c8ccccc28
#
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
 9X1  9X1  1,1'-[[1,1'-biphenyl]-4,4'-diylbis(methylene)]bis{4-[(4-chlorophenyl)(methyl)amino]quinolin-1-ium}  ligand  90  52  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9X1
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
 9X1  C1   C   CR6   0   0.214  -7.3088  -2.7212  -1.0918
 9X1  C2   C   CR16  0  -0.267  -7.9261  -3.9265  -0.7804
 9X1  C3   C   CR16  0  -0.206  -7.1847  -5.0950  -0.7302
 9X1  C4   C   CR6   0  -0.039  -5.8229  -5.0472  -0.9887
 9X1  C5   C   CR16  0  -0.204  -5.1977  -3.8529  -1.3112
 9X1  C6   C   CR16  0  -0.253  -5.9483  -2.6903  -1.3733
 9X1  C22  C   CR16  0  -0.294  -2.3047   3.9807   1.1492
 9X1  C24  C   CR16  0  -0.291  -2.6361   2.9226  -0.9719
 9X1  C25  C   CR16  0  -0.266  -3.9992   2.8655  -0.7336
 9X1  C26  C   CR6   0   0.080  -0.3119   3.5324  -0.2862
 9X1  C27  C   CR16  0  -0.295   0.1888   3.8073  -1.5581
 9X1  N33  N   NR6   1  -0.515   4.7049   2.6661  -0.3323
 9X1  C34  C   CR16  0   0.049   5.4071   3.0016   0.7476
 9X1  C35  C   CR16  0  -0.467   6.1559   2.1097   1.4650
 9X1  C36  C   CR6   0   0.490   6.2520   0.7752   1.0552
 9X1  C37  C   CR66  0   0.016   5.3856   0.3659  -0.0282
 9X1  CL7  CL  CL    0  -0.116  -4.8917  -6.5028  -0.9122
 9X1  N1   N   NT    0  -0.557  -8.0746  -1.5252  -1.1578
 9X1  C8   C   CH3   0  -0.574  -9.0932  -1.4837  -2.2037
 9X1  C9   C   CR6   0   0.485  -7.6609  -0.3756  -0.5905
 9X1  C10  C   CR16  0  -0.464  -7.9986   0.8535  -1.1673
 9X1  C11  C   CR16  0   0.050  -7.4528   2.0138  -0.6892
 9X1  C14  C   CR66  0   0.016  -6.8972  -0.3271   0.6366
 9X1  C15  C   CR16  0  -0.270  -6.7258  -1.4454   1.4785
 9X1  C16  C   CR16  0  -0.238  -6.0011  -1.3643   2.6378
 9X1  C17  C   CR16  0  -0.242  -5.4103  -0.1520   3.0072
 9X1  C18  C   CR16  0  -0.282  -5.5943   0.9714   2.2426
 9X1  C13  C   CR66  0   0.376  -6.3605   0.9089   1.0680
 9X1  N12  N   NR6   1  -0.518  -6.6276   2.0587   0.3540
 9X1  C19  C   CH2   0  -0.431  -6.0125   3.3390   0.7179
 9X1  C20  C   CR6   0   0.096  -4.5302   3.3632   0.4518
 9X1  C21  C   CR16  0  -0.288  -3.6683   3.9206   1.3883
 9X1  C23  C   CR6   0   0.081  -1.7649   3.4802  -0.0349
 9X1  C31  C   CR16  0  -0.289   0.5997   3.3036   0.7454
 9X1  C30  C   CR16  0  -0.266   1.9643   3.3460   0.5139
 9X1  C28  C   CR16  0  -0.285   1.5546   3.8473  -1.7896
 9X1  C29  C   CR6   0   0.094   2.4571   3.6168  -0.7582
 9X1  C38  C   CR66  0   0.380   4.6483   1.3478  -0.7320
 9X1  C39  C   CR16  0  -0.286   3.8379   0.9754  -1.8165
 9X1  C40  C   CR16  0  -0.242   3.7073  -0.3456  -2.1594
 9X1  C41  C   CR16  0  -0.238   4.3558  -1.3369  -1.4165
 9X1  C42  C   CR16  0  -0.272   5.1781  -0.9842  -0.3796
 9X1  N43  N   NT    0  -0.558   7.0960  -0.0646   1.6855
 9X1  C44  C   CH3   0  -0.573   7.7051   0.3455   2.9481
 9X1  C45  C   CR6   0   0.211   7.7503  -1.1326   1.0121
 9X1  C46  C   CR16  0  -0.267   7.7897  -2.3966   1.5881
 9X1  C47  C   CR16  0  -0.206   8.4407  -3.4349   0.9433
 9X1  C48  C   CR6   0  -0.038   9.0481  -3.1997  -0.2811
 9X1  CL5  CL  CL    0  -0.116   9.8520  -4.4975  -1.0947
 9X1  C49  C   CR16  0  -0.204   9.0261  -1.9403  -0.8598
 9X1  C50  C   CR16  0  -0.253   8.3839  -0.9034  -0.2030
 9X1  H1   H   HCR6  0   0.290  -8.9843  -3.9571  -0.5561
 9X1  H2   H   HCR6  0   0.291  -7.6655  -6.0302  -0.4789
 9X1  H3   H   HCR6  0   0.291  -4.1381  -3.8239  -1.5241
 9X1  H4   H   HCR6  0   0.285  -5.4642  -1.7598  -1.6406
 9X1  H5   H   HCR6  0   0.261  -1.6602   4.4343   1.8915
 9X1  H6   H   HCR6  0   0.262  -2.2472   2.5066  -1.8925
 9X1  H7   H   HCR6  0   0.258  -4.6401   2.4176  -1.4838
 9X1  H8   H   HCR6  0   0.261  -0.4905   4.0045  -2.3778
 9X1  H9   H   HCH2  0   0.319   4.3291   4.6622  -0.6822
 9X1  H10  H   HCH2  0   0.309   4.1535   3.6518  -2.0922
 9X1  H11  H   HCR6  0   0.346   5.3903   4.0449   1.0269
 9X1  H12  H   HCR6  0   0.321   6.7196   2.5002   2.2965
 9X1  H13  H   HCH3  0   0.289  -9.4640  -2.4895  -2.3725
 9X1  H14  H   HCH3  0   0.273  -9.9319  -0.8645  -1.8930
 9X1  H15  H   HCH3  0   0.268  -8.6895  -1.1048  -3.1448
 9X1  H16  H   HCR6  0   0.321  -8.6162   0.9267  -2.0472
 9X1  H17  H   HCR6  0   0.346  -7.6515   2.9528  -1.1841
 9X1  H18  H   HCR6  0   0.291  -7.1935  -2.3850   1.2340
 9X1  H19  H   HCR6  0   0.280  -5.8954  -2.2362   3.2677
 9X1  H20  H   HCR6  0   0.285  -4.8245  -0.0863   3.9137
 9X1  H21  H   HCR6  0   0.296  -5.1572   1.8999   2.5740
 9X1  H22  H   HCH2  0   0.320  -6.5165   4.1066   0.1319
 9X1  H23  H   HCH2  0   0.308  -6.2319   3.5594   1.7625
 9X1  H24  H   HCR6  0   0.268  -4.0616   4.3140   2.3182
 9X1  H25  H   HCR6  0   0.262   0.2431   3.0681   1.7401
 9X1  H26  H   HCR6  0   0.258   2.6362   3.1578   1.3424
 9X1  H27  H   HCR6  0   0.267   1.9177   4.0662  -2.7868
 9X1  H28  H   HCR6  0   0.298   3.2950   1.7131  -2.3862
 9X1  H29  H   HCR6  0   0.285   3.0784  -0.6161  -2.9964
 9X1  H30  H   HCR6  0   0.280   4.2095  -2.3806  -1.6561
 9X1  H31  H   HCR6  0   0.292   5.6497  -1.7716   0.1848
 9X1  H32  H   HCH3  0   0.287   8.1584  -0.5216   3.4175
 9X1  H33  H   HCH3  0   0.268   8.4811   1.0978   2.7930
 9X1  H34  H   HCH3  0   0.273   6.9503   0.7376   3.6256
 9X1  H35  H   HCR6  0   0.289   7.2966  -2.5840   2.5332
 9X1  H36  H   HCR6  0   0.291   8.4611  -4.4195   1.3894
 9X1  H37  H   HCR6  0   0.291   9.5133  -1.7595  -1.8079
 9X1  H38  H   HCR6  0   0.288   8.3798   0.0841  -0.6466
 9X1  C32  C   CH2   0  -0.434   3.9381   3.7046  -1.0255

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
 9X1  CL5  C48  single    1.730  0.020  1.730
 9X1  C48  C49  aromatic  1.386  0.020  1.386
 9X1  C48  C47  aromatic  1.387  0.020  1.387
 9X1  C49  C50  aromatic  1.385  0.020  1.385
 9X1  C47  C46  aromatic  1.385  0.020  1.385
 9X1  C50  C45  aromatic  1.389  0.020  1.389
 9X1  C46  C45  aromatic  1.390  0.020  1.390
 9X1  C45  N43  single    1.422  0.020  1.422
 9X1  N43  C36  single    1.347  0.020  1.347
 9X1  N43  C44  single    1.461  0.020  1.461
 9X1  C36  C35  aromatic  1.399  0.020  1.399
 9X1  C36  C37  aromatic  1.446  0.020  1.446
 9X1  C35  C34  aromatic  1.368  0.020  1.368
 9X1  C42  C37  aromatic  1.410  0.020  1.410
 9X1  C42  C41  aromatic  1.370  0.020  1.370
 9X1  C37  C38  aromatic  1.415  0.020  1.415
 9X1  C34  N33  aromatic  1.331  0.020  1.331
 9X1  C41  C40  aromatic  1.398  0.020  1.398
 9X1  C38  N33  aromatic  1.379  0.020  1.379
 9X1  C38  C39  aromatic  1.404  0.020  1.404
 9X1  N33  C32  single    1.465  0.020  1.465
 9X1  C40  C39  aromatic  1.371  0.020  1.371
 9X1  C32  C29  single    1.508  0.020  1.508
 9X1  C29  C30  aromatic  1.391  0.020  1.391
 9X1  C29  C28  aromatic  1.390  0.020  1.390
 9X1  C30  C31  aromatic  1.385  0.020  1.385
 9X1  C28  C27  aromatic  1.386  0.020  1.386
 9X1  C31  C26  aromatic  1.396  0.020  1.396
 9X1  C27  C26  aromatic  1.394  0.020  1.394
 9X1  C26  C23  single    1.476  0.020  1.476
 9X1  C23  C22  aromatic  1.394  0.020  1.394
 9X1  C23  C24  aromatic  1.396  0.020  1.396
 9X1  C22  C21  aromatic  1.386  0.020  1.386
 9X1  C24  C25  aromatic  1.385  0.020  1.385
 9X1  C21  C20  aromatic  1.390  0.020  1.390
 9X1  C25  C20  aromatic  1.391  0.020  1.391
 9X1  C20  C19  single    1.506  0.020  1.506
 9X1  C19  N12  single    1.466  0.020  1.466
 9X1  C17  C18  aromatic  1.371  0.020  1.371
 9X1  C17  C16  aromatic  1.398  0.020  1.398
 9X1  C18  C13  aromatic  1.404  0.020  1.404
 9X1  N12  C13  aromatic  1.380  0.020  1.380
 9X1  N12  C11  aromatic  1.331  0.020  1.331
 9X1  C16  C15  aromatic  1.370  0.020  1.370
 9X1  C13  C14  aromatic  1.415  0.020  1.415
 9X1  C11  C10  aromatic  1.368  0.020  1.368
 9X1  C15  C14  aromatic  1.410  0.020  1.410
 9X1  C14  C9   aromatic  1.446  0.020  1.446
 9X1  C10  C9   aromatic  1.399  0.020  1.399
 9X1  C9   N1   single    1.347  0.020  1.347
 9X1  C8   N1   single    1.461  0.020  1.461
 9X1  N1   C1   single    1.422  0.020  1.422
 9X1  C6   C1   aromatic  1.390  0.020  1.390
 9X1  C6   C5   aromatic  1.385  0.020  1.385
 9X1  C1   C2   aromatic  1.390  0.020  1.390
 9X1  C5   C4   aromatic  1.386  0.020  1.386
 9X1  C2   C3   aromatic  1.385  0.020  1.385
 9X1  C4   C3   aromatic  1.387  0.020  1.387
 9X1  C4   CL7  single    1.730  0.020  1.730
 9X1  C2   H1   single    0.930  0.020  1.080
 9X1  C3   H2   single    0.930  0.020  1.080
 9X1  C5   H3   single    0.930  0.020  1.080
 9X1  C6   H4   single    0.930  0.020  1.080
 9X1  C22  H5   single    0.930  0.020  1.080
 9X1  C24  H6   single    0.930  0.020  1.080
 9X1  C25  H7   single    0.930  0.020  1.080
 9X1  C27  H8   single    0.930  0.020  1.080
 9X1  C32  H9   single    0.970  0.020  1.090
 9X1  C32  H10  single    0.970  0.020  1.090
 9X1  C34  H11  single    0.930  0.020  1.080
 9X1  C35  H12  single    0.930  0.020  1.080
 9X1  C8   H13  single    0.970  0.020  1.090
 9X1  C8   H14  single    0.970  0.020  1.090
 9X1  C8   H15  single    0.970  0.020  1.090
 9X1  C10  H16  single    0.930  0.020  1.080
 9X1  C11  H17  single    0.930  0.020  1.080
 9X1  C15  H18  single    0.930  0.020  1.080
 9X1  C16  H19  single    0.930  0.020  1.080
 9X1  C17  H20  single    0.930  0.020  1.080
 9X1  C18  H21  single    0.930  0.020  1.080
 9X1  C19  H22  single    0.970  0.020  1.090
 9X1  C19  H23  single    0.970  0.020  1.090
 9X1  C21  H24  single    0.930  0.020  1.080
 9X1  C31  H25  single    0.930  0.020  1.080
 9X1  C30  H26  single    0.930  0.020  1.080
 9X1  C28  H27  single    0.930  0.020  1.080
 9X1  C39  H28  single    0.930  0.020  1.080
 9X1  C40  H29  single    0.930  0.020  1.080
 9X1  C41  H30  single    0.930  0.020  1.080
 9X1  C42  H31  single    0.930  0.020  1.080
 9X1  C44  H32  single    0.970  0.020  1.090
 9X1  C44  H33  single    0.970  0.020  1.090
 9X1  C44  H34  single    0.970  0.020  1.090
 9X1  C46  H35  single    0.930  0.020  1.080
 9X1  C47  H36  single    0.930  0.020  1.080
 9X1  C49  H37  single    0.930  0.020  1.080
 9X1  C50  H38  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
 9X1  N1   C1   C6   119.95  3.000
 9X1  C6   C1   C2   119.97  3.000
 9X1  N1   C1   C2   120.05  3.000
 9X1  H1   C2   C3   119.48  3.000
 9X1  H1   C2   C1   120.36  3.000
 9X1  C3   C2   C1   120.15  3.000
 9X1  H2   C3   C4   120.65  3.000
 9X1  H2   C3   C2   120.02  3.000
 9X1  C4   C3   C2   119.33  3.000
 9X1  CL7  C4   C5   119.51  3.000
 9X1  CL7  C4   C3   119.43  3.000
 9X1  C5   C4   C3   121.06  3.000
 9X1  H3   C5   C6   119.98  3.000
 9X1  H3   C5   C4   120.73  3.000
 9X1  C6   C5   C4   119.29  3.000
 9X1  H4   C6   C5   119.36  3.000
 9X1  H4   C6   C1   120.46  3.000
 9X1  C5   C6   C1   120.18  3.000
 9X1  H5   C22  C23  120.14  3.000
 9X1  H5   C22  C21  119.06  3.000
 9X1  C23  C22  C21  120.80  3.000
 9X1  H6   C24  C23  120.02  3.000
 9X1  H6   C24  C25  118.95  3.000
 9X1  C23  C24  C25  121.02  3.000
 9X1  H7   C25  C20  120.80  3.000
 9X1  H7   C25  C24  118.69  3.000
 9X1  C20  C25  C24  120.51  3.000
 9X1  C31  C26  C23  120.77  3.000
 9X1  C23  C26  C27  121.07  3.000
 9X1  C31  C26  C27  118.17  3.000
 9X1  H8   C27  C28  119.12  3.000
 9X1  H8   C27  C26  120.08  3.000
 9X1  C28  C27  C26  120.80  3.000
 9X1  C38  N33  C34  119.86  3.000
 9X1  C38  N33  C32  121.27  3.000
 9X1  C34  N33  C32  118.76  3.000
 9X1  H11  C34  C35  120.18  3.000
 9X1  H11  C34  N33  116.43  3.000
 9X1  C35  C34  N33  123.36  3.000
 9X1  H12  C35  C36  122.38  3.000
 9X1  H12  C35  C34  117.04  3.000
 9X1  C36  C35  C34  120.39  3.000
 9X1  N43  C36  C37  123.32  3.000
 9X1  C37  C36  C35  116.62  3.000
 9X1  N43  C36  C35  120.03  3.000
 9X1  C42  C37  C38  117.62  3.000
 9X1  C38  C37  C36  119.23  3.000
 9X1  C42  C37  C36  123.07  3.000
 9X1  C9   N1   C8   119.44  3.000
 9X1  C8   N1   C1   115.65  3.000
 9X1  C9   N1   C1   122.20  3.000
 9X1  H15  C8   H14  109.49  3.000
 9X1  H15  C8   H13  108.29  3.000
 9X1  H14  C8   H13  107.98  3.000
 9X1  H15  C8   N1   111.66  3.000
 9X1  H14  C8   N1   110.45  3.000
 9X1  H13  C8   N1   108.86  3.000
 9X1  C14  C9   C10  116.61  3.000
 9X1  C10  C9   N1   120.13  3.000
 9X1  C14  C9   N1   123.24  3.000
 9X1  H16  C10  C11  117.15  3.000
 9X1  H16  C10  C9   122.33  3.000
 9X1  C11  C10  C9   120.30  3.000
 9X1  H17  C11  N12  116.36  3.000
 9X1  H17  C11  C10  120.25  3.000
 9X1  N12  C11  C10  123.35  3.000
 9X1  C13  C14  C15  117.68  3.000
 9X1  C15  C14  C9   122.97  3.000
 9X1  C13  C14  C9   119.23  3.000
 9X1  H18  C15  C16  118.25  3.000
 9X1  H18  C15  C14  120.21  3.000
 9X1  C16  C15  C14  121.52  3.000
 9X1  H19  C16  C17  120.28  3.000
 9X1  H19  C16  C15  119.82  3.000
 9X1  C17  C16  C15  119.90  3.000
 9X1  H20  C17  C18  119.36  3.000
 9X1  H20  C17  C16  120.20  3.000
 9X1  C18  C17  C16  120.42  3.000
 9X1  H21  C18  C13  121.11  3.000
 9X1  H21  C18  C17  118.66  3.000
 9X1  C13  C18  C17  120.21  3.000
 9X1  N12  C13  C18  120.11  3.000
 9X1  N12  C13  C14  119.79  3.000
 9X1  C18  C13  C14  120.07  3.000
 9X1  C19  N12  C13  121.20  3.000
 9X1  C13  N12  C11  119.84  3.000
 9X1  C19  N12  C11  118.95  3.000
 9X1  H23  C19  H22  106.26  3.000
 9X1  H23  C19  C20  111.36  3.000
 9X1  H22  C19  C20  110.42  3.000
 9X1  H23  C19  N12  109.27  3.000
 9X1  H22  C19  N12  106.72  3.000
 9X1  C20  C19  N12  112.52  3.000
 9X1  C21  C20  C19  119.86  3.000
 9X1  C19  C20  C25  121.37  3.000
 9X1  C21  C20  C25  118.76  3.000
 9X1  H24  C21  C20  119.92  3.000
 9X1  H24  C21  C22  119.31  3.000
 9X1  C20  C21  C22  120.76  3.000
 9X1  C26  C23  C24  120.96  3.000
 9X1  C24  C23  C22  118.16  3.000
 9X1  C26  C23  C22  120.88  3.000
 9X1  H25  C31  C30  119.00  3.000
 9X1  H25  C31  C26  119.98  3.000
 9X1  C30  C31  C26  121.01  3.000
 9X1  H26  C30  C29  120.90  3.000
 9X1  H26  C30  C31  118.57  3.000
 9X1  C29  C30  C31  120.53  3.000
 9X1  H27  C28  C29  119.93  3.000
 9X1  H27  C28  C27  119.33  3.000
 9X1  C29  C28  C27  120.74  3.000
 9X1  C28  C29  C30  118.75  3.000
 9X1  C28  C29  C32  119.78  3.000
 9X1  C30  C29  C32  121.44  3.000
 9X1  C39  C38  C37  120.05  3.000
 9X1  C39  C38  N33  120.08  3.000
 9X1  C37  C38  N33  119.86  3.000
 9X1  H28  C39  C40  118.61  3.000
 9X1  H28  C39  C38  121.14  3.000
 9X1  C40  C39  C38  120.24  3.000
 9X1  H29  C40  C41  120.24  3.000
 9X1  H29  C40  C39  119.34  3.000
 9X1  C41  C40  C39  120.40  3.000
 9X1  H30  C41  C42  119.85  3.000
 9X1  H30  C41  C40  120.27  3.000
 9X1  C42  C41  C40  119.88  3.000
 9X1  H31  C42  C41  118.11  3.000
 9X1  H31  C42  C37  120.31  3.000
 9X1  C41  C42  C37  121.56  3.000
 9X1  C45  N43  C44  115.36  3.000
 9X1  C44  N43  C36  119.39  3.000
 9X1  C45  N43  C36  122.34  3.000
 9X1  H34  C44  H33  109.47  3.000
 9X1  H34  C44  H32  107.97  3.000
 9X1  H33  C44  H32  108.37  3.000
 9X1  H34  C44  N43  110.51  3.000
 9X1  H33  C44  N43  111.53  3.000
 9X1  H32  C44  N43  108.89  3.000
 9X1  C50  C45  C46  119.98  3.000
 9X1  C46  C45  N43  120.00  3.000
 9X1  C50  C45  N43  120.00  3.000
 9X1  H35  C46  C47  119.40  3.000
 9X1  H35  C46  C45  120.43  3.000
 9X1  C47  C46  C45  120.16  3.000
 9X1  H36  C47  C48  120.70  3.000
 9X1  H36  C47  C46  119.97  3.000
 9X1  C48  C47  C46  119.33  3.000
 9X1  C49  C48  CL5  119.51  3.000
 9X1  C49  C48  C47  121.05  3.000
 9X1  CL5  C48  C47  119.44  3.000
 9X1  H37  C49  C50  119.96  3.000
 9X1  H37  C49  C48  120.73  3.000
 9X1  C50  C49  C48  119.30  3.000
 9X1  H38  C50  C49  119.36  3.000
 9X1  H38  C50  C45  120.47  3.000
 9X1  C49  C50  C45  120.17  3.000
 9X1  H10  C32  H9   106.26  3.000
 9X1  H10  C32  C29  111.41  3.000
 9X1  H9   C32  C29  110.35  3.000
 9X1  H10  C32  N33  108.99  3.000
 9X1  H9   C32  N33  106.62  3.000
 9X1  C29  C32  N33  112.89  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
 9X1  CONST_01   C4   C5   C6   C1      0.00   0.0  0
 9X1  CONST_02   C4   C3   C2   C1      0.00   0.0  0
 9X1  CONST_03   C5   C6   C1   C2      0.00   0.0  0
 9X1  CONST_04   C5   C4   C3   C2      0.00   0.0  0
 9X1  CONST_05   C6   C1   C2   C3      0.00   0.0  0
 9X1  CONST_06   C6   C5   C4   C3      0.00   0.0  0
 9X1  CONST_09   C25  C24  C23  C22     0.00   0.0  0
 9X1  CONST_10   C25  C20  C21  C22     0.00   0.0  0
 9X1  CONST_13   C21  C22  C23  C24     0.00   0.0  0
 9X1  CONST_14   C21  C20  C25  C24     0.00   0.0  0
 9X1  CONST_15   C26  C23  C24  C25   180.00   0.0  0
 9X1  CONST_16   C29  C30  C31  C26     0.00   0.0  0
 9X1  CONST_17   C29  C28  C27  C26     0.00   0.0  0
 9X1  CONST_18   C21  C22  C23  C26   180.00   0.0  0
 9X1  CONST_19   C30  C29  C28  C27     0.00   0.0  0
 9X1  CONST_20   C30  C31  C26  C27     0.00   0.0  0
 9X1  CONST_21   C36  C35  C34  N33     0.00   0.0  0
 9X1  CONST_22   C36  C37  C38  N33     0.00   0.0  0
 9X1  CONST_23   C42  C37  C38  N33   180.00   0.0  0
 9X1  CONST_24   C40  C39  C38  N33   180.00   0.0  0
 9X1  CONST_25   C37  C36  C35  C34     0.00   0.0  0
 9X1  CONST_26   C37  C38  N33  C34     0.00   0.0  0
 9X1  CONST_27   C39  C38  N33  C34   180.00   0.0  0
 9X1  CONST_28   C42  C37  C36  C35   180.00   0.0  0
 9X1  CONST_29   C38  C37  C36  C35     0.00   0.0  0
 9X1  CONST_30   C38  N33  C34  C35     0.00   0.0  0
 9X1  CONST_31   C41  C42  C37  C36   180.00   0.0  0
 9X1  CONST_32   C39  C38  C37  C36   180.00   0.0  0
 9X1  CONST_33   C40  C41  C42  C37     0.00   0.0  0
 9X1  CONST_34   C40  C39  C38  C37     0.00   0.0  0
 9X1  CONST_35   C18  C13  C14  C9    180.00   0.0  0
 9X1  CONST_36   N12  C13  C14  C9      0.00   0.0  0
 9X1  CONST_37   C16  C15  C14  C9    180.00   0.0  0
 9X1  CONST_38   N12  C11  C10  C9      0.00   0.0  0
 9X1  CONST_39   C13  N12  C11  C10     0.00   0.0  0
 9X1  CONST_40   C13  C14  C9   C10     0.00   0.0  0
 9X1  CONST_41   C15  C14  C9   C10   180.00   0.0  0
 9X1  CONST_42   C18  C13  N12  C11   180.00   0.0  0
 9X1  CONST_43   C14  C13  N12  C11     0.00   0.0  0
 9X1  CONST_44   C14  C9   C10  C11     0.00   0.0  0
 9X1  CONST_45   C17  C18  C13  C14     0.00   0.0  0
 9X1  CONST_46   C17  C16  C15  C14     0.00   0.0  0
 9X1  CONST_47   C18  C17  C16  C15     0.00   0.0  0
 9X1  CONST_48   C18  C13  C14  C15     0.00   0.0  0
 9X1  CONST_49   N12  C13  C14  C15   180.00   0.0  0
 9X1  CONST_50   C13  C18  C17  C16     0.00   0.0  0
 9X1  CONST_51   C13  C14  C15  C16     0.00   0.0  0
 9X1  CONST_52   N12  C13  C18  C17   180.00   0.0  0
 9X1  CONST_53   C23  C22  C21  C20     0.00   0.0  0
 9X1  CONST_54   C23  C24  C25  C20     0.00   0.0  0
 9X1  CONST_55   C30  C31  C26  C23   180.00   0.0  0
 9X1  CONST_56   C28  C27  C26  C23   180.00   0.0  0
 9X1  CONST_57   C28  C29  C30  C31     0.00   0.0  0
 9X1  CONST_58   C28  C27  C26  C31     0.00   0.0  0
 9X1  CONST_59   C41  C42  C37  C38     0.00   0.0  0
 9X1  CONST_60   C41  C40  C39  C38     0.00   0.0  0
 9X1  CONST_61   C42  C37  C38  C39     0.00   0.0  0
 9X1  CONST_62   C42  C41  C40  C39     0.00   0.0  0
 9X1  CONST_63   C48  C49  C50  C45     0.00   0.0  0
 9X1  CONST_64   C48  C47  C46  C45     0.00   0.0  0
 9X1  CONST_65   C49  C48  C47  C46     0.00   0.0  0
 9X1  CONST_66   C49  C50  C45  C46     0.00   0.0  0
 9X1  CONST_67   C50  C49  C48  C47     0.00   0.0  0
 9X1  CONST_68   C50  C45  C46  C47     0.00   0.0  0
 9X1  CONST_69   CL7  C4   C3   C2    180.00   0.0  0
 9X1  CONST_70   N1   C1   C2   C3    180.00   0.0  0
 9X1  CONST_71   N1   C1   C6   C5    180.00   0.0  0
 9X1  CONST_72   CL7  C4   C5   C6    180.00   0.0  0
 9X1  CONST_73   C19  C20  C21  C22   180.00   0.0  0
 9X1  CONST_74   C19  C20  C25  C24   180.00   0.0  0
 9X1  CONST_75   C32  C29  C28  C27   180.00   0.0  0
 9X1  CONST_76   C35  C34  N33  C32   180.00   0.0  0
 9X1  CONST_77   C37  C38  N33  C32   180.00   0.0  0
 9X1  CONST_78   C39  C38  N33  C32     0.00   0.0  0
 9X1  CONST_79   C31  C30  C29  C32   180.00   0.0  0
 9X1  CONST_80   N43  C36  C35  C34   180.00   0.0  0
 9X1  CONST_81   C13  C14  C9   N1    180.00   0.0  0
 9X1  CONST_82   C15  C14  C9   N1      0.00   0.0  0
 9X1  CONST_83   C11  C10  C9   N1    180.00   0.0  0
 9X1  CONST_84   C19  N12  C11  C10   180.00   0.0  0
 9X1  CONST_85   C19  N12  C13  C14   180.00   0.0  0
 9X1  CONST_86   C19  N12  C13  C18     0.00   0.0  0
 9X1  CONST_87   N43  C36  C37  C38   180.00   0.0  0
 9X1  CONST_88   N43  C36  C37  C42     0.00   0.0  0
 9X1  CONST_89   C49  C50  C45  N43   180.00   0.0  0
 9X1  CONST_90   C47  C46  C45  N43   180.00   0.0  0
 9X1  CONST_91   CL5  C48  C47  C46   180.00   0.0  0
 9X1  CONST_92   C50  C49  C48  CL5   180.00   0.0  0
 9X1  CONST_93   H3   C5   C6   C1    180.00   0.0  0
 9X1  CONST_94   H2   C3   C2   C1    180.00   0.0  0
 9X1  CONST_95   H4   C6   C1   C2    180.00   0.0  0
 9X1  CONST_96   H1   C2   C3   C4    180.00   0.0  0
 9X1  CONST_97   H6   C24  C23  C22   180.00   0.0  0
 9X1  CONST_98   H5   C22  C23  C24   180.00   0.0  0
 9X1  CONST_99   H24  C21  C20  C25   180.00   0.0  0
 9X1  CONST_100  H26  C30  C31  C26   180.00   0.0  0
 9X1  CONST_101  H27  C28  C27  C26   180.00   0.0  0
 9X1  CONST_102  H25  C31  C26  C27   180.00   0.0  0
 9X1  CONST_103  H12  C35  C34  N33   180.00   0.0  0
 9X1  CONST_104  H28  C39  C38  N33     0.00   0.0  0
 9X1  CONST_105  H11  C34  C35  C36   180.00   0.0  0
 9X1  CONST_106  H31  C42  C37  C36     0.00   0.0  0
 9X1  CONST_107  H30  C41  C42  C37   180.00   0.0  0
 9X1  CONST_108  H18  C15  C14  C9      0.00   0.0  0
 9X1  CONST_109  H17  C11  C10  C9    180.00   0.0  0
 9X1  CONST_110  H21  C18  C13  C14   180.00   0.0  0
 9X1  CONST_111  H19  C16  C15  C14   180.00   0.0  0
 9X1  CONST_112  H16  C10  C9   C14   180.00   0.0  0
 9X1  CONST_113  H20  C17  C16  C15   180.00   0.0  0
 9X1  CONST_114  H7   C25  C20  C21   180.00   0.0  0
 9X1  CONST_115  H8   C27  C26  C23     0.00   0.0  0
 9X1  CONST_116  H29  C40  C39  C38   180.00   0.0  0
 9X1  CONST_117  H37  C49  C50  C45   180.00   0.0  0
 9X1  CONST_118  H36  C47  C46  C45   180.00   0.0  0
 9X1  CONST_119  H38  C50  C45  C46   180.00   0.0  0
 9X1  CONST_120  H35  C46  C47  C48   180.00   0.0  0
 9X1  Var_01     C14  C9   N1   C1    -33.85  30.0  2
 9X1  Var_02     C9   N1   C1   C2    134.73  30.0  3
 9X1  Var_03     N12  C19  C20  C25    44.44  30.0  2
 9X1  Var_04     C30  C29  C32  N33    41.56  30.0  2
 9X1  Var_05     C29  C32  N33  C34  -104.48  30.0  2
 9X1  Var_06     C45  N43  C36  C35  -147.78  30.0  2
 9X1  Var_07     C50  C45  N43  C36    47.56  30.0  2
 9X1  Var_08     C20  C19  N12  C11  -110.79  30.0  2
 9X1  Var_09     H13  C8   N1   C1     31.37  30.0  3
 9X1  Var_10     H32  C44  N43  C36   167.00  30.0  3

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
 9X1  plan-1  C1   0.020
 9X1  plan-1  C2   0.020
 9X1  plan-1  C3   0.020
 9X1  plan-1  C4   0.020
 9X1  plan-1  C5   0.020
 9X1  plan-1  C6   0.020
 9X1  plan-1  CL7  0.020
 9X1  plan-1  N1   0.020
 9X1  plan-1  H1   0.020
 9X1  plan-1  H2   0.020
 9X1  plan-1  H3   0.020
 9X1  plan-1  H4   0.020
 9X1  plan-2  C22  0.020
 9X1  plan-2  C24  0.020
 9X1  plan-2  C25  0.020
 9X1  plan-2  C26  0.020
 9X1  plan-2  C19  0.020
 9X1  plan-2  C20  0.020
 9X1  plan-2  C21  0.020
 9X1  plan-2  C23  0.020
 9X1  plan-2  H5   0.020
 9X1  plan-2  H6   0.020
 9X1  plan-2  H7   0.020
 9X1  plan-2  H24  0.020
 9X1  plan-3  C26  0.020
 9X1  plan-3  C27  0.020
 9X1  plan-3  C23  0.020
 9X1  plan-3  C31  0.020
 9X1  plan-3  C30  0.020
 9X1  plan-3  C28  0.020
 9X1  plan-3  C29  0.020
 9X1  plan-3  H8   0.020
 9X1  plan-3  H25  0.020
 9X1  plan-3  H26  0.020
 9X1  plan-3  H27  0.020
 9X1  plan-3  C32  0.020
 9X1  plan-4  N43  0.020
 9X1  plan-4  C45  0.020
 9X1  plan-4  C46  0.020
 9X1  plan-4  C47  0.020
 9X1  plan-4  C48  0.020
 9X1  plan-4  CL5  0.020
 9X1  plan-4  C49  0.020
 9X1  plan-4  C50  0.020
 9X1  plan-4  H35  0.020
 9X1  plan-4  H36  0.020
 9X1  plan-4  H37  0.020
 9X1  plan-4  H38  0.020
 9X1  plan-5  N33  0.020
 9X1  plan-5  C34  0.020
 9X1  plan-5  C35  0.020
 9X1  plan-5  C36  0.020
 9X1  plan-5  C37  0.020
 9X1  plan-5  C38  0.020
 9X1  plan-5  C39  0.020
 9X1  plan-5  C40  0.020
 9X1  plan-5  C41  0.020
 9X1  plan-5  C42  0.020
 9X1  plan-5  N43  0.020
 9X1  plan-5  H11  0.020
 9X1  plan-5  H12  0.020
 9X1  plan-5  H28  0.020
 9X1  plan-5  H29  0.020
 9X1  plan-5  H30  0.020
 9X1  plan-5  H31  0.020
 9X1  plan-5  C32  0.020
 9X1  plan-6  N1   0.020
 9X1  plan-6  C9   0.020
 9X1  plan-6  C10  0.020
 9X1  plan-6  C11  0.020
 9X1  plan-6  C14  0.020
 9X1  plan-6  C15  0.020
 9X1  plan-6  C16  0.020
 9X1  plan-6  C17  0.020
 9X1  plan-6  C18  0.020
 9X1  plan-6  C13  0.020
 9X1  plan-6  N12  0.020
 9X1  plan-6  C19  0.020
 9X1  plan-6  H16  0.020
 9X1  plan-6  H17  0.020
 9X1  plan-6  H18  0.020
 9X1  plan-6  H19  0.020
 9X1  plan-6  H20  0.020
 9X1  plan-6  H21  0.020

