# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 05:06:33 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: N-(3-{[2-{[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]amino}-5-(trifluoromethyl)pyrimidin-4-yl]amino}phenyl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1cccc(Nc2nc(Nc3ccc(cc3OC)N4CCN(CC4)C(C)=O)ncc2C(F)(F)F)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
 8OV  8OV  N-(3-{[2-{[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]amino}-5-(trifluoromethyl)pyrimidin-4-yl]amino}phenyl)propanamide  ligand  70  40  .  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_8OV
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
 8OV  N1   N  N     0  -0.479   -0.1316  -2.1500   0.0455
 8OV  N3   N  N     0  -0.508    1.7216  -0.7008  -0.2723
 8OV  C4   C  CR6   0   0.571    2.5579  -1.7186  -0.3083
 8OV  C5   C  CR6   0  -0.454    2.0741  -3.0484  -0.1707
 8OV  C6   C  CR16  0  -0.011    0.7094  -3.1697   0.0058
 8OV  C7   C  CT    0   1.077    2.9466  -4.2445  -0.2537
 8OV  C13  C  CR16  0  -0.293    3.9251   0.7601  -1.5372
 8OV  C15  C  CR16  0  -0.330    5.7807   2.2458  -1.0386
 8OV  C17  C  CR16  0  -0.447    5.6466   0.0791  -0.0001
 8OV  C20  C  CH2   0  -0.585    9.5772   2.2675   1.4501
 8OV  C21  C  CH3   0  -0.659   10.2671   3.5529   1.8718
 8OV  C24  C  CR6   0   0.238   -1.7456   0.2569   0.0682
 8OV  C26  C  CR16  0  -0.477   -3.7559   1.5242  -0.4161
 8OV  C28  C  CR16  0  -0.386   -3.8819  -0.4107   0.9914
 8OV  C2   C  CR6   0   0.609    0.4211  -0.9467  -0.1053
 8OV  F8   F  F     0  -0.299    2.2687  -5.3807  -0.0802
 8OV  F9   F  F     0  -0.316    3.5726  -4.3406  -1.4397
 8OV  F10  F  F     0  -0.325    3.9259  -4.2337   0.6744
 8OV  N11  N  NH1   0  -0.785    3.8774  -1.4531  -0.4760
 8OV  C12  C  CR6   0   0.375    4.4585  -0.1878  -0.6663
 8OV  C14  C  CR16  0  -0.246    4.5938   1.9603  -1.7005
 8OV  C16  C  CR6   0   0.394    6.3216   1.2884  -0.1808
 8OV  N18  N  NH1   0  -0.752    7.5046   1.4518   0.5428
 8OV  C19  C  C     0   0.553    8.3702   2.5017   0.5659
 8OV  O22  O  O     0  -0.467    8.2115   3.5251  -0.0735
 8OV  N23  N  NH1   0  -0.742   -0.3586   0.1541  -0.0920
 8OV  C25  C  CR6   0   0.361   -2.3960   1.3283  -0.5761
 8OV  C27  C  CR6   0   0.383   -4.5299   0.6493   0.3615
 8OV  C29  C  CR16  0  -0.272   -2.5087  -0.5844   0.8591
 8OV  N30  N  NT    0  -0.524   -5.8976   0.8971   0.5090
 8OV  C31  C  CH2   0  -0.307   -6.6191   0.1055   1.4853
 8OV  C32  C  CH2   0  -0.308   -7.9651   0.7405   1.7938
 8OV  N33  N  NT    0  -0.444   -8.7300   0.9365   0.5795
 8OV  C34  C  CH2   0  -0.318   -8.0138   1.7220  -0.4036
 8OV  C35  C  CH2   0  -0.294   -6.6697   1.0853  -0.7121
 8OV  C36  C  C     0   0.516   -9.9412   0.3632   0.4012
 8OV  O37  O  O     0  -0.507  -10.4704  -0.3196   1.2696
 8OV  C38  C  CH3   0  -0.807  -10.6311   0.6044  -0.9214
 8OV  O39  O  O2    0  -0.477   -1.6002   2.1317  -1.3085
 8OV  C40  C  CH3   0  -0.436   -2.1577   3.2798  -1.9165
 8OV  H1   H  HCR6  0   0.281    0.2591  -4.1488   0.1195
 8OV  H2   H  HCR6  0   0.266    3.0124   0.5681  -2.0794
 8OV  H3   H  HCR6  0   0.280    6.2646   3.1944  -1.1961
 8OV  H4   H  HCR6  0   0.279    6.0557  -0.6638   0.6762
 8OV  H5   H  HCH2  0   0.279   10.2734   1.6346   0.8902
 8OV  H6   H  HCH2  0   0.261    9.2850   1.6839   2.3265
 8OV  H7   H  HCH3  0   0.230    9.6014   4.1938   2.4494
 8OV  H8   H  HCH3  0   0.237   11.1316   3.3235   2.4934
 8OV  H9   H  HCH3  0   0.231   10.6187   4.1204   1.0117
 8OV  H10  H  HCR6  0   0.285   -4.2309   2.3795  -0.8757
 8OV  H11  H  HCR6  0   0.265   -4.4273  -1.1226   1.5944
 8OV  H12  H  HNH1  0   0.410    4.5353  -2.1819  -0.2543
 8OV  H13  H  HCR6  0   0.261    4.1831   2.7013  -2.3739
 8OV  H14  H  HNH1  0   0.416    7.7527   0.6701   1.1303
 8OV  H15  H  HNH1  0   0.404    0.1383   1.0104  -0.2860
 8OV  H16  H  HCR6  0   0.268   -2.0378  -1.4096   1.3704
 8OV  H17  H  HCH2  0   0.219   -6.7746  -0.9294   1.1439
 8OV  H18  H  HCH2  0   0.259   -6.0483   0.0641   2.4136
 8OV  H19  H  HCH2  0   0.269   -8.5197   0.1079   2.4810
 8OV  H20  H  HCH2  0   0.244   -7.8072   1.7100   2.2772
 8OV  H21  H  HCH2  0   0.279   -8.5827   1.8151  -1.3242
 8OV  H22  H  HCH2  0   0.249   -7.8571   2.7320  -0.0113
 8OV  H23  H  HCH2  0   0.261   -6.1370   1.7357  -1.4031
 8OV  H24  H  HCH2  0   0.223   -6.8315   0.1244  -1.2236
 8OV  H25  H  HCH3  0   0.265  -10.0541   0.2037  -1.7556
 8OV  H26  H  HCH3  0   0.269  -11.6002   0.1128  -0.9089
 8OV  H27  H  HCH3  0   0.266  -10.7856   1.6667  -1.1121
 8OV  H28  H  HCH3  0   0.264   -1.3405   3.7877  -2.4221
 8OV  H29  H  HCH3  0   0.230   -2.9212   3.0203  -2.6543
 8OV  H30  H  HCH3  0   0.231   -2.5931   3.9589  -1.1795

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
 8OV  C21  C20  single    1.519  0.020  1.519
 8OV  C20  C19  single    1.514  0.020  1.514
 8OV  C19  O22  double    1.217  0.020  1.217
 8OV  C19  N18  single    1.361  0.020  1.361
 8OV  N18  C16  single    1.396  0.020  1.396
 8OV  C16  C15  aromatic  1.395  0.020  1.395
 8OV  C16  C17  aromatic  1.397  0.020  1.397
 8OV  C15  C14  aromatic  1.389  0.020  1.389
 8OV  C17  C12  aromatic  1.388  0.020  1.388
 8OV  C34  C35  single    1.519  0.020  1.519
 8OV  C34  N33  single    1.448  0.020  1.448
 8OV  C35  N30  single    1.457  0.020  1.457
 8OV  C38  C36  single    1.511  0.020  1.511
 8OV  N33  C36  single    1.352  0.020  1.352
 8OV  N33  C32  single    1.448  0.020  1.448
 8OV  C14  C13  aromatic  1.384  0.020  1.384
 8OV  C12  C13  aromatic  1.393  0.020  1.393
 8OV  C12  N11  single    1.405  0.020  1.405
 8OV  F10  C7   single    1.349  0.020  1.349
 8OV  C36  O37  double    1.225  0.020  1.225
 8OV  C32  C31  single    1.520  0.020  1.520
 8OV  N30  C27  single    1.398  0.020  1.398
 8OV  N30  C31  single    1.449  0.020  1.449
 8OV  C28  C29  aromatic  1.390  0.020  1.390
 8OV  C28  C27  aromatic  1.393  0.020  1.393
 8OV  N11  C4   single    1.356  0.020  1.356
 8OV  C29  C24  aromatic  1.384  0.020  1.384
 8OV  C27  C26  aromatic  1.403  0.020  1.403
 8OV  C4   N3   aromatic  1.318  0.020  1.318
 8OV  C4   C5   aromatic  1.422  0.020  1.422
 8OV  C7   F8   single    1.334  0.020  1.334
 8OV  C7   C5   single    1.483  0.020  1.483
 8OV  C7   F9   single    1.345  0.020  1.345
 8OV  N3   C2   aromatic  1.334  0.020  1.334
 8OV  C5   C6   aromatic  1.381  0.020  1.381
 8OV  C24  N23  single    1.400  0.020  1.400
 8OV  C24  C25  aromatic  1.409  0.020  1.409
 8OV  C26  C25  aromatic  1.383  0.020  1.383
 8OV  C2   N23  single    1.349  0.020  1.349
 8OV  C2   N1   aromatic  1.333  0.020  1.333
 8OV  C6   N1   aromatic  1.322  0.020  1.322
 8OV  C25  O39  single    1.347  0.020  1.347
 8OV  O39  C40  single    1.414  0.020  1.414
 8OV  C6   H1   single    0.930  0.020  1.080
 8OV  C13  H2   single    0.930  0.020  1.080
 8OV  C15  H3   single    0.930  0.020  1.080
 8OV  C17  H4   single    0.930  0.020  1.080
 8OV  C20  H5   single    0.970  0.020  1.090
 8OV  C20  H6   single    0.970  0.020  1.090
 8OV  C21  H7   single    0.970  0.020  1.090
 8OV  C21  H8   single    0.970  0.020  1.090
 8OV  C21  H9   single    0.970  0.020  1.090
 8OV  C26  H10  single    0.930  0.020  1.080
 8OV  C28  H11  single    0.930  0.020  1.080
 8OV  N11  H12  single    0.860  0.020  1.020
 8OV  C14  H13  single    0.930  0.020  1.080
 8OV  N18  H14  single    0.860  0.020  1.020
 8OV  N23  H15  single    0.860  0.020  1.020
 8OV  C29  H16  single    0.930  0.020  1.080
 8OV  C31  H17  single    0.970  0.020  1.090
 8OV  C31  H18  single    0.970  0.020  1.090
 8OV  C32  H19  single    0.970  0.020  1.090
 8OV  C32  H20  single    0.970  0.020  1.090
 8OV  C34  H21  single    0.970  0.020  1.090
 8OV  C34  H22  single    0.970  0.020  1.090
 8OV  C35  H23  single    0.970  0.020  1.090
 8OV  C35  H24  single    0.970  0.020  1.090
 8OV  C38  H25  single    0.970  0.020  1.090
 8OV  C38  H26  single    0.970  0.020  1.090
 8OV  C38  H27  single    0.970  0.020  1.090
 8OV  C40  H28  single    0.970  0.020  1.090
 8OV  C40  H29  single    0.970  0.020  1.090
 8OV  C40  H30  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
 8OV  C2   N1   C6   115.41  3.000
 8OV  C2   N3   C4   118.67  3.000
 8OV  N11  C4   C5   121.74  3.000
 8OV  C5   C4   N3   120.25  3.000
 8OV  N11  C4   N3   118.01  3.000
 8OV  C7   C5   C6   121.17  3.000
 8OV  C6   C5   C4   115.51  3.000
 8OV  C7   C5   C4   123.29  3.000
 8OV  H1   C6   C5   120.22  3.000
 8OV  H1   C6   N1   115.42  3.000
 8OV  C5   C6   N1   124.36  3.000
 8OV  F10  C7   F9   105.62  3.000
 8OV  F9   C7   F8   106.88  3.000
 8OV  F10  C7   F8   106.63  3.000
 8OV  F9   C7   C5   112.39  3.000
 8OV  F8   C7   C5   112.37  3.000
 8OV  F10  C7   C5   112.46  3.000
 8OV  H2   C13  C14  120.26  3.000
 8OV  H2   C13  C12  121.13  3.000
 8OV  C14  C13  C12  118.61  3.000
 8OV  H3   C15  C16  121.37  3.000
 8OV  H3   C15  C14  119.72  3.000
 8OV  C16  C15  C14  118.92  3.000
 8OV  H4   C17  C16  119.43  3.000
 8OV  H4   C17  C12  119.36  3.000
 8OV  C16  C17  C12  121.20  3.000
 8OV  H6   C20  H5   105.75  3.000
 8OV  H6   C20  C19  109.74  3.000
 8OV  H5   C20  C19  107.31  3.000
 8OV  H6   C20  C21  110.54  3.000
 8OV  H5   C20  C21  110.03  3.000
 8OV  C19  C20  C21  113.16  3.000
 8OV  H9   C21  H8   107.72  3.000
 8OV  H9   C21  H7   108.02  3.000
 8OV  H8   C21  H7   107.82  3.000
 8OV  H9   C21  C20  111.63  3.000
 8OV  H8   C21  C20  109.93  3.000
 8OV  H7   C21  C20  111.56  3.000
 8OV  C29  C24  C25  117.96  3.000
 8OV  C25  C24  N23  117.44  3.000
 8OV  C29  C24  N23  124.54  3.000
 8OV  H10  C26  C27  119.12  3.000
 8OV  H10  C26  C25  119.66  3.000
 8OV  C27  C26  C25  121.20  3.000
 8OV  H11  C28  C29  117.98  3.000
 8OV  H11  C28  C27  121.26  3.000
 8OV  C29  C28  C27  120.76  3.000
 8OV  N23  C2   N3   114.47  3.000
 8OV  N23  C2   N1   119.73  3.000
 8OV  N3   C2   N1   125.79  3.000
 8OV  H12  N11  C12  114.30  3.000
 8OV  H12  N11  C4   117.83  3.000
 8OV  C12  N11  C4   126.53  3.000
 8OV  N11  C12  C17  117.52  3.000
 8OV  N11  C12  C13  122.60  3.000
 8OV  C17  C12  C13  119.80  3.000
 8OV  H13  C14  C15  118.70  3.000
 8OV  H13  C14  C13  118.94  3.000
 8OV  C15  C14  C13  122.36  3.000
 8OV  N18  C16  C17  116.35  3.000
 8OV  C17  C16  C15  119.11  3.000
 8OV  N18  C16  C15  124.54  3.000
 8OV  H14  N18  C19  115.56  3.000
 8OV  H14  N18  C16  114.80  3.000
 8OV  C19  N18  C16  129.64  3.000
 8OV  O22  C19  N18  123.83  3.000
 8OV  N18  C19  C20  113.43  3.000
 8OV  O22  C19  C20  122.73  3.000
 8OV  H15  N23  C2   113.96  3.000
 8OV  H15  N23  C24  116.59  3.000
 8OV  C2   N23  C24  129.32  3.000
 8OV  O39  C25  C26  124.00  3.000
 8OV  O39  C25  C24  115.42  3.000
 8OV  C26  C25  C24  120.57  3.000
 8OV  N30  C27  C28  122.84  3.000
 8OV  C28  C27  C26  117.94  3.000
 8OV  N30  C27  C26  119.18  3.000
 8OV  H16  C29  C28  118.78  3.000
 8OV  H16  C29  C24  119.67  3.000
 8OV  C28  C29  C24  121.53  3.000
 8OV  C35  N30  C31  111.80  3.000
 8OV  C31  N30  C27  117.48  3.000
 8OV  C35  N30  C27  116.94  3.000
 8OV  H18  C31  H17  107.59  3.000
 8OV  H18  C31  C32  107.85  3.000
 8OV  H17  C31  C32  109.31  3.000
 8OV  H18  C31  N30  109.49  3.000
 8OV  H17  C31  N30  112.02  3.000
 8OV  C32  C31  N30  110.45  3.000
 8OV  H20  C32  H19  108.06  3.000
 8OV  H20  C32  N33  109.06  3.000
 8OV  H19  C32  N33  109.85  3.000
 8OV  H20  C32  C31  109.38  3.000
 8OV  H19  C32  C31  109.71  3.000
 8OV  N33  C32  C31  110.73  3.000
 8OV  C36  N33  C34  125.71  3.000
 8OV  C36  N33  C32  121.76  3.000
 8OV  C34  N33  C32  112.42  3.000
 8OV  H22  C34  H21  107.43  3.000
 8OV  H22  C34  C35  109.45  3.000
 8OV  H21  C34  C35  109.10  3.000
 8OV  H22  C34  N33  109.15  3.000
 8OV  H21  C34  N33  111.27  3.000
 8OV  C35  C34  N33  110.38  3.000
 8OV  H24  C35  H23  107.38  3.000
 8OV  H24  C35  C34  109.29  3.000
 8OV  H23  C35  C34  108.16  3.000
 8OV  H24  C35  N30  110.77  3.000
 8OV  H23  C35  N30  110.49  3.000
 8OV  C34  C35  N30  110.66  3.000
 8OV  C38  C36  O37  120.81  3.000
 8OV  O37  C36  N33  122.00  3.000
 8OV  C38  C36  N33  117.18  3.000
 8OV  H27  C38  H26  108.45  3.000
 8OV  H27  C38  H25  107.40  3.000
 8OV  H26  C38  H25  108.32  3.000
 8OV  H27  C38  C36  111.92  3.000
 8OV  H26  C38  C36  108.96  3.000
 8OV  H25  C38  C36  111.67  3.000
 8OV  C40  O39  C25  119.02  3.000
 8OV  H30  C40  H29  108.93  3.000
 8OV  H30  C40  H28  108.83  3.000
 8OV  H29  C40  H28  108.80  3.000
 8OV  H30  C40  O39  111.82  3.000
 8OV  H29  C40  O39  111.91  3.000
 8OV  H28  C40  O39  106.44  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
 8OV  CONST_01  C4   N3   C2   N1      0.00   0.0  0
 8OV  CONST_02  C4   C5   C6   N1      0.00   0.0  0
 8OV  CONST_03  C6   C5   C4   N3      0.00   0.0  0
 8OV  CONST_04  C6   N1   C2   N3      0.00   0.0  0
 8OV  CONST_05  C2   N3   C4   C5      0.00   0.0  0
 8OV  CONST_06  C2   N1   C6   C5      0.00   0.0  0
 8OV  CONST_07  C16  C15  C14  C13     0.00   0.0  0
 8OV  CONST_08  C16  C17  C12  C13     0.00   0.0  0
 8OV  CONST_09  C12  C17  C16  C15     0.00   0.0  0
 8OV  CONST_10  C12  C13  C14  C15     0.00   0.0  0
 8OV  CONST_11  C14  C15  C16  C17     0.00   0.0  0
 8OV  CONST_12  C14  C13  C12  C17     0.00   0.0  0
 8OV  CONST_13  C27  C28  C29  C24     0.00   0.0  0
 8OV  CONST_14  C27  C26  C25  C24     0.00   0.0  0
 8OV  CONST_15  C29  C28  C27  C26     0.00   0.0  0
 8OV  CONST_16  C29  C24  C25  C26     0.00   0.0  0
 8OV  CONST_17  C25  C24  C29  C28     0.00   0.0  0
 8OV  CONST_18  C25  C26  C27  C28     0.00   0.0  0
 8OV  CONST_19  N30  C27  C26  C25   180.00   0.0  0
 8OV  CONST_20  N30  C27  C28  C29   180.00   0.0  0
 8OV  CONST_21  C7   C5   C6   N1    180.00   0.0  0
 8OV  CONST_22  C7   C5   C4   N3    180.00   0.0  0
 8OV  CONST_23  N23  C2   N3   C4    180.00   0.0  0
 8OV  CONST_24  N11  C4   C5   C6    180.00   0.0  0
 8OV  CONST_25  N23  C2   N1   C6    180.00   0.0  0
 8OV  CONST_26  N23  C24  C25  C26   180.00   0.0  0
 8OV  CONST_27  N23  C24  C29  C28   180.00   0.0  0
 8OV  CONST_28  N11  C4   N3   C2    180.00   0.0  0
 8OV  CONST_29  C16  C17  C12  N11   180.00   0.0  0
 8OV  CONST_30  C14  C13  C12  N11   180.00   0.0  0
 8OV  CONST_31  N18  C16  C17  C12   180.00   0.0  0
 8OV  CONST_32  N18  C16  C15  C14   180.00   0.0  0
 8OV  CONST_33  O39  C25  C26  C27   180.00   0.0  0
 8OV  CONST_34  O39  C25  C24  C29   180.00   0.0  0
 8OV  CONST_35  H1   C6   C5   C4    180.00   0.0  0
 8OV  CONST_36  H3   C15  C14  C13   180.00   0.0  0
 8OV  CONST_37  H4   C17  C12  C13   180.00   0.0  0
 8OV  CONST_38  H2   C13  C14  C15   180.00   0.0  0
 8OV  CONST_39  H11  C28  C29  C24   180.00   0.0  0
 8OV  CONST_40  H10  C26  C25  C24   180.00   0.0  0
 8OV  CONST_41  H13  C14  C13  C12   180.00   0.0  0
 8OV  CONST_42  H16  C29  C24  C25   180.00   0.0  0
 8OV  CONST_43  C38  C36  N33  C32   180.00   0.0  0
 8OV  CONST_44  O37  C36  N33  C32     0.00   0.0  0
 8OV  CONST_45  C38  C36  N33  C34     0.00   0.0  0
 8OV  CONST_46  O37  C36  N33  C34   180.00   0.0  0
 8OV  CONST_47  C19  N18  C16  C15     0.00   0.0  0
 8OV  CONST_48  C19  N18  C16  C17   180.00   0.0  0
 8OV  CONST_49  H14  N18  C16  C15   180.00   0.0  0
 8OV  CONST_50  C16  N18  C19  C20   180.00   0.0  0
 8OV  CONST_51  O22  C19  N18  C16     0.00   0.0  0
 8OV  Var_01    C35  N30  C27  C26    52.52  30.0  3
 8OV  Var_02    C34  C35  N30  C27  -163.98  30.0  1
 8OV  Var_03    C32  C31  N30  C27   164.44  30.0  1
 8OV  Var_04    N33  C34  C35  N30   -55.26  30.0  1
 8OV  Var_05    N33  C32  C31  N30    55.25  30.0  1
 8OV  Var_06    C34  N33  C32  C31   -55.94  30.0  1
 8OV  Var_07    C35  C34  N33  C32    55.84  30.0  1
 8OV  Var_08    C24  N23  C2   N1      0.23  30.0  2
 8OV  Var_09    C12  N11  C4   N3     -2.44  30.0  2
 8OV  Var_10    C17  C12  N11  C4    138.77  30.0  2
 8OV  Var_11    C29  C24  N23  C2     33.56  30.0  3
 8OV  Var_12    F10  C7   C5   C4     59.02  30.0  3
 8OV  Var_13    H28  C40  O39  C25   178.26  30.0  3
 8OV  Var_14    H25  C38  C36  N33    62.16  30.0  3
 8OV  Var_15    O22  C19  C20  C21    21.56  30.0  3
 8OV  Var_16    H7   C21  C20  C19    61.13  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
 8OV  plan-1  N1   0.020
 8OV  plan-1  N3   0.020
 8OV  plan-1  C4   0.020
 8OV  plan-1  C5   0.020
 8OV  plan-1  C6   0.020
 8OV  plan-1  C7   0.020
 8OV  plan-1  C2   0.020
 8OV  plan-1  N11  0.020
 8OV  plan-1  N23  0.020
 8OV  plan-1  H1   0.020
 8OV  plan-2  C24  0.020
 8OV  plan-2  C26  0.020
 8OV  plan-2  C28  0.020
 8OV  plan-2  N23  0.020
 8OV  plan-2  C25  0.020
 8OV  plan-2  C27  0.020
 8OV  plan-2  C29  0.020
 8OV  plan-2  N30  0.020
 8OV  plan-2  O39  0.020
 8OV  plan-2  H10  0.020
 8OV  plan-2  H11  0.020
 8OV  plan-2  H16  0.020
 8OV  plan-3  C13  0.020
 8OV  plan-3  C15  0.020
 8OV  plan-3  C17  0.020
 8OV  plan-3  N11  0.020
 8OV  plan-3  C12  0.020
 8OV  plan-3  C14  0.020
 8OV  plan-3  C16  0.020
 8OV  plan-3  N18  0.020
 8OV  plan-3  H2   0.020
 8OV  plan-3  H3   0.020
 8OV  plan-3  H4   0.020
 8OV  plan-3  H13  0.020
 8OV  plan-4  C20  0.020
 8OV  plan-4  C16  0.020
 8OV  plan-4  N18  0.020
 8OV  plan-4  C19  0.020
 8OV  plan-4  O22  0.020
 8OV  plan-4  H14  0.020
 8OV  plan-5  C32  0.020
 8OV  plan-5  N33  0.020
 8OV  plan-5  C34  0.020
 8OV  plan-5  C36  0.020
 8OV  plan-5  O37  0.020
 8OV  plan-5  C38  0.020

