# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 12:22:33 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2nccc(Oc3ccc(NC(=O)C4=C(N(C)N(C4=O)c5ccccc5)c6ccncc6)nc3)c2cc1OC
#
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
 3Z2  3Z2  N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazole-4-carboxamide  ligand  69  43  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3Z2
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
 3Z2  N1   N  N     0  -0.450   -6.3722  -0.2010   2.8205
 3Z2  C4   C  CR66  0   0.203   -6.8596   0.1454   1.6074
 3Z2  C5   C  CR66  0  -0.006   -6.0380   0.3645   0.4805
 3Z2  C6   C  CR16  0  -0.458   -6.6210   0.7295  -0.7576
 3Z2  C7   C  CR16  0  -0.091   -5.0762  -0.3357   2.9365
 3Z2  C8   C  CR16  0  -0.427   -4.1557  -0.1471   1.8942
 3Z2  C13  C  CR16  0  -0.179   -1.8035   1.4793   0.1268
 3Z2  C15  C  CR6   0   0.538    0.1874   0.1916  -0.1888
 3Z2  C17  C  C     0   0.508    2.4144  -0.9153  -0.3147
 3Z2  C20  C  CR5   0   0.623    4.3482   0.7390   0.2120
 3Z2  C22  C  CR6   0   0.296    6.6738   1.6031   0.2197
 3Z2  C24  C  CR16  0  -0.257    7.7256   3.4774   1.2760
 3Z2  C26  C  CR16  0  -0.258    8.3846   2.8146  -0.9412
 3Z2  C28  C  CR6   0   0.101    4.9313  -2.8650  -0.4534
 3Z2  C2   C  CR6   0   0.330   -8.8166   0.6438   0.2689
 3Z2  C3   C  CR16  0  -0.453   -8.2606   0.2942   1.4687
 3Z2  C1   C  CR6   0   0.344   -7.9761   0.8703  -0.8704
 3Z2  O1   O  O2    0  -0.459   -8.6315   1.2165  -1.9865
 3Z2  C11  C  CH3   0  -0.441   -7.8712   1.4760  -3.1507
 3Z2  C9   C  CR6   0   0.434   -4.6444   0.2042   0.6597
 3Z2  O3   O  O2    0  -0.502   -3.8812   0.4106  -0.4349
 3Z2  C12  C  CR6   0   0.203   -2.5148   0.3703  -0.3128
 3Z2  C14  C  CR16  0  -0.405   -0.4318   1.3922   0.1902
 3Z2  C16  C  CR16  0  -0.109   -1.8220  -0.7677  -0.6712
 3Z2  N2   N  N     0  -0.423   -0.4978  -0.8546  -0.6157
 3Z2  O4   O  O     0  -0.441    2.0667  -2.0297  -0.6535
 3Z2  C18  C  CR5   0  -0.536    3.8205  -0.5675  -0.0846
 3Z2  N5   N  NR5   0  -0.444    5.7120   0.5678   0.2601
 3Z2  C23  C  CR16  0  -0.273    6.8059   2.4393   1.3191
 3Z2  C25  C  CR16  0  -0.243    8.5181   3.6626   0.1512
 3Z2  C27  C  CR16  0  -0.254    7.4518   1.7890  -0.9171
 3Z2  N4   N  NR5   0  -0.329    6.0373  -0.7295  -0.0451
 3Z2  C19  C  CR5   0   0.554    4.8984  -1.4172  -0.2059
 3Z2  C29  C  CR16  0  -0.341    5.5322  -3.3734  -1.5975
 3Z2  C30  C  CR16  0  -0.053    5.5536  -4.7494  -1.7749
 3Z2  N6   N  N     0  -0.399    5.0376  -5.6068  -0.9048
 3Z2  C31  C  CR16  0  -0.058    4.4696  -5.1114   0.1894
 3Z2  C32  C  CR16  0  -0.319    4.3849  -3.7558   0.4608
 3Z2  H1   H  HNH1  0   0.430    2.0238   1.0095   0.1680
 3Z2  H2   H  HCR6  0   0.289   -5.9808   0.8975  -1.6117
 3Z2  H3   H  HCR6  0   0.263   -4.6996  -0.6148   3.9149
 3Z2  H4   H  HCR6  0   0.288   -3.1011  -0.2851   2.0858
 3Z2  H5   H  HCH3  0   0.265  -12.0160   0.7917   0.7290
 3Z2  H6   H  HCH3  0   0.233  -10.9657  -0.4027   1.5144
 3Z2  H7   H  HCH3  0   0.234  -10.8235   1.3195   1.9332
 3Z2  H8   H  HCR6  0   0.297   -2.3112   2.3917   0.4123
 3Z2  H9   H  HCH3  0   0.279    7.4279  -1.1334   1.4707
 3Z2  H10  H  HCH3  0   0.287    7.3695  -2.3035   0.1410
 3Z2  H11  H  HCH3  0   0.281    8.1326  -0.7388  -0.1145
 3Z2  H12  H  HCR6  0   0.269    7.8300   4.1344   2.1290
 3Z2  H13  H  HCR6  0   0.269    8.9986   2.9580  -1.8202
 3Z2  H14  H  HCR6  0   0.285   -8.8679   0.1219   2.3469
 3Z2  H15  H  HCH3  0   0.232   -7.1648   2.2959  -2.9976
 3Z2  H16  H  HCH3  0   0.232   -7.3190   0.5918  -3.4795
 3Z2  H17  H  HCH3  0   0.264   -8.5793   1.7588  -3.9253
 3Z2  H18  H  HCR6  0   0.286    0.1540   2.2359   0.5309
 3Z2  H19  H  HCR6  0   0.281   -2.3546  -1.6435  -1.0272
 3Z2  H20  H  HCR6  0   0.275    6.2016   2.2747   2.2011
 3Z2  H21  H  HCR6  0   0.268    9.2411   4.4668   0.1257
 3Z2  H22  H  HCR6  0   0.283    7.3291   1.1394  -1.7749
 3Z2  H23  H  HCR6  0   0.286    5.9694  -2.7225  -2.3429
 3Z2  H24  H  HCR6  0   0.274    6.0116  -5.1703  -2.6624
 3Z2  H25  H  HCR6  0   0.273    4.0592  -5.8281   0.8914
 3Z2  H26  H  HCR6  0   0.278    3.9137  -3.4101   1.3701
 3Z2  O2   O  O2    0  -0.454  -10.1239   0.8059   0.0398
 3Z2  N3   N  NH1   0  -0.775    1.5686   0.1409  -0.1031
 3Z2  C10  C  CH3   0  -0.441  -11.0177   0.6153   1.1206
 3Z2  O5   O  O     0  -0.512    3.7813   1.8200   0.3675
 3Z2  C21  C  CH3   0  -0.547    7.3192  -1.2497   0.3926

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
 3Z2  C25  C26  aromatic  1.389  0.020  1.389
 3Z2  C25  C24  aromatic  1.388  0.020  1.388
 3Z2  C26  C27  aromatic  1.387  0.020  1.387
 3Z2  C21  N4   single    1.451  0.020  1.451
 3Z2  C24  C23  aromatic  1.388  0.020  1.388
 3Z2  C27  C22  aromatic  1.390  0.020  1.390
 3Z2  C23  C22  aromatic  1.388  0.020  1.388
 3Z2  C22  N5   single    1.414  0.020  1.414
 3Z2  C31  C32  aromatic  1.385  0.020  1.385
 3Z2  C31  N6   aromatic  1.329  0.020  1.329
 3Z2  N4   N5   single    1.372  0.020  1.372
 3Z2  N4   C19  single    1.340  0.020  1.340
 3Z2  C32  C28  aromatic  1.389  0.020  1.389
 3Z2  N5   C20  single    1.375  0.020  1.375
 3Z2  N6   C30  aromatic  1.326  0.020  1.326
 3Z2  C28  C19  single    1.469  0.020  1.469
 3Z2  C28  C29  aromatic  1.389  0.020  1.389
 3Z2  C19  C18  double    1.378  0.020  1.378
 3Z2  C30  C29  aromatic  1.388  0.020  1.388
 3Z2  C20  C18  single    1.440  0.020  1.440
 3Z2  C20  O5   double    1.231  0.020  1.231
 3Z2  C18  C17  single    1.467  0.020  1.467
 3Z2  C17  O4   double    1.216  0.020  1.216
 3Z2  C17  N3   single    1.370  0.020  1.370
 3Z2  N3   C15  single    1.385  0.020  1.385
 3Z2  C15  C14  aromatic  1.403  0.020  1.403
 3Z2  C15  N2   aromatic  1.321  0.020  1.321
 3Z2  C14  C13  aromatic  1.376  0.020  1.376
 3Z2  N2   C16  aromatic  1.328  0.020  1.328
 3Z2  C16  C12  aromatic  1.380  0.020  1.380
 3Z2  C13  C12  aromatic  1.389  0.020  1.389
 3Z2  C12  O3   single    1.372  0.020  1.372
 3Z2  O3   C9   single    1.350  0.020  1.350
 3Z2  C8   C9   aromatic  1.373  0.020  1.373
 3Z2  C8   C7   aromatic  1.403  0.020  1.403
 3Z2  C9   C5   aromatic  1.414  0.020  1.414
 3Z2  C7   N1   aromatic  1.308  0.020  1.308
 3Z2  C5   C6   aromatic  1.416  0.020  1.416
 3Z2  C5   C4   aromatic  1.412  0.020  1.412
 3Z2  C6   C1   aromatic  1.367  0.020  1.367
 3Z2  C11  O1   single    1.414  0.020  1.414
 3Z2  N1   C4   aromatic  1.353  0.020  1.353
 3Z2  C4   C3   aromatic  1.416  0.020  1.416
 3Z2  C1   O1   single    1.340  0.020  1.340
 3Z2  C1   C2   aromatic  1.434  0.020  1.434
 3Z2  C3   C2   aromatic  1.368  0.020  1.368
 3Z2  C2   O2   single    1.337  0.020  1.337
 3Z2  O2   C10  single    1.415  0.020  1.415
 3Z2  N3   H1   single    0.860  0.020  1.020
 3Z2  C6   H2   single    0.930  0.020  1.080
 3Z2  C7   H3   single    0.930  0.020  1.080
 3Z2  C8   H4   single    0.930  0.020  1.080
 3Z2  C10  H5   single    0.970  0.020  1.090
 3Z2  C10  H6   single    0.970  0.020  1.090
 3Z2  C10  H7   single    0.970  0.020  1.090
 3Z2  C13  H8   single    0.930  0.020  1.080
 3Z2  C21  H9   single    0.970  0.020  1.090
 3Z2  C21  H10  single    0.970  0.020  1.090
 3Z2  C21  H11  single    0.970  0.020  1.090
 3Z2  C24  H12  single    0.930  0.020  1.080
 3Z2  C26  H13  single    0.930  0.020  1.080
 3Z2  C3   H14  single    0.930  0.020  1.080
 3Z2  C11  H15  single    0.970  0.020  1.090
 3Z2  C11  H16  single    0.970  0.020  1.090
 3Z2  C11  H17  single    0.970  0.020  1.090
 3Z2  C14  H18  single    0.930  0.020  1.080
 3Z2  C16  H19  single    0.930  0.020  1.080
 3Z2  C23  H20  single    0.930  0.020  1.080
 3Z2  C25  H21  single    0.930  0.020  1.080
 3Z2  C27  H22  single    0.930  0.020  1.080
 3Z2  C29  H23  single    0.930  0.020  1.080
 3Z2  C30  H24  single    0.930  0.020  1.080
 3Z2  C31  H25  single    0.930  0.020  1.080
 3Z2  C32  H26  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
 3Z2  C7   N1   C4   117.58  3.000
 3Z2  C3   C4   C5   118.78  3.000
 3Z2  C3   C4   N1   118.13  3.000
 3Z2  C5   C4   N1   123.09  3.000
 3Z2  C9   C5   C6   123.06  3.000
 3Z2  C6   C5   C4   119.88  3.000
 3Z2  C9   C5   C4   117.05  3.000
 3Z2  H2   C6   C1   120.40  3.000
 3Z2  H2   C6   C5   119.16  3.000
 3Z2  C1   C6   C5   120.44  3.000
 3Z2  H3   C7   C8   118.47  3.000
 3Z2  H3   C7   N1   116.76  3.000
 3Z2  C8   C7   N1   124.76  3.000
 3Z2  H4   C8   C9   122.63  3.000
 3Z2  H4   C8   C7   119.42  3.000
 3Z2  C9   C8   C7   117.94  3.000
 3Z2  H8   C13  C14  120.58  3.000
 3Z2  H8   C13  C12  121.09  3.000
 3Z2  C14  C13  C12  118.33  3.000
 3Z2  N2   C15  C14  122.41  3.000
 3Z2  N2   C15  N3   120.54  3.000
 3Z2  C14  C15  N3   117.05  3.000
 3Z2  C18  C17  O4   122.36  3.000
 3Z2  O4   C17  N3   124.99  3.000
 3Z2  C18  C17  N3   112.64  3.000
 3Z2  N5   C20  O5   124.18  3.000
 3Z2  O5   C20  C18  130.86  3.000
 3Z2  N5   C20  C18  104.93  3.000
 3Z2  C27  C22  C23  120.93  3.000
 3Z2  C23  C22  N5   118.91  3.000
 3Z2  C27  C22  N5   120.14  3.000
 3Z2  H12  C24  C25  120.18  3.000
 3Z2  H12  C24  C23  119.60  3.000
 3Z2  C25  C24  C23  120.22  3.000
 3Z2  H13  C26  C27  119.60  3.000
 3Z2  H13  C26  C25  120.23  3.000
 3Z2  C27  C26  C25  120.16  3.000
 3Z2  C32  C28  C29  118.55  3.000
 3Z2  C29  C28  C19  120.62  3.000
 3Z2  C32  C28  C19  120.83  3.000
 3Z2  C1   C2   C3   119.94  3.000
 3Z2  C3   C2   O2   125.36  3.000
 3Z2  C1   C2   O2   114.70  3.000
 3Z2  H14  C3   C2   121.65  3.000
 3Z2  H14  C3   C4   117.35  3.000
 3Z2  C2   C3   C4   121.00  3.000
 3Z2  O1   C1   C2   114.58  3.000
 3Z2  C2   C1   C6   119.95  3.000
 3Z2  O1   C1   C6   125.46  3.000
 3Z2  C11  O1   C1   118.04  3.000
 3Z2  H17  C11  H16  108.98  3.000
 3Z2  H17  C11  H15  109.01  3.000
 3Z2  H16  C11  H15  108.81  3.000
 3Z2  H17  C11  O1   106.50  3.000
 3Z2  H16  C11  O1   111.76  3.000
 3Z2  H15  C11  O1   111.70  3.000
 3Z2  O3   C9   C8   124.52  3.000
 3Z2  C8   C9   C5   119.57  3.000
 3Z2  O3   C9   C5   115.91  3.000
 3Z2  C12  O3   C9   119.08  3.000
 3Z2  C16  C12  O3   120.07  3.000
 3Z2  O3   C12  C13  120.97  3.000
 3Z2  C16  C12  C13  118.93  3.000
 3Z2  H18  C14  C15  120.88  3.000
 3Z2  H18  C14  C13  120.32  3.000
 3Z2  C15  C14  C13  118.79  3.000
 3Z2  H19  C16  N2   116.76  3.000
 3Z2  H19  C16  C12  120.30  3.000
 3Z2  N2   C16  C12  122.94  3.000
 3Z2  C16  N2   C15  118.59  3.000
 3Z2  C19  C18  C20  106.91  3.000
 3Z2  C20  C18  C17  126.78  3.000
 3Z2  C19  C18  C17  126.16  3.000
 3Z2  N4   N5   C22  121.66  3.000
 3Z2  N4   N5   C20  110.19  3.000
 3Z2  C22  N5   C20  125.62  3.000
 3Z2  H20  C23  C24  120.62  3.000
 3Z2  H20  C23  C22  120.07  3.000
 3Z2  C24  C23  C22  119.30  3.000
 3Z2  H21  C25  C26  119.96  3.000
 3Z2  H21  C25  C24  119.99  3.000
 3Z2  C26  C25  C24  120.05  3.000
 3Z2  H22  C27  C26  120.41  3.000
 3Z2  H22  C27  C22  120.27  3.000
 3Z2  C26  C27  C22  119.32  3.000
 3Z2  C19  N4   N5   108.09  3.000
 3Z2  C19  N4   C21  127.08  3.000
 3Z2  N5   N4   C21  118.78  3.000
 3Z2  N4   C19  C18  109.74  3.000
 3Z2  C18  C19  C28  129.79  3.000
 3Z2  N4   C19  C28  120.46  3.000
 3Z2  H23  C29  C30  120.15  3.000
 3Z2  H23  C29  C28  121.48  3.000
 3Z2  C30  C29  C28  118.36  3.000
 3Z2  H24  C30  N6   116.79  3.000
 3Z2  H24  C30  C29  119.75  3.000
 3Z2  N6   C30  C29  123.46  3.000
 3Z2  C31  N6   C30  117.75  3.000
 3Z2  H25  C31  C32  119.80  3.000
 3Z2  H25  C31  N6   116.66  3.000
 3Z2  C32  C31  N6   123.54  3.000
 3Z2  H26  C32  C31  120.30  3.000
 3Z2  H26  C32  C28  121.35  3.000
 3Z2  C31  C32  C28  118.34  3.000
 3Z2  C2   O2   C10  118.05  3.000
 3Z2  H1   N3   C17  115.04  3.000
 3Z2  H1   N3   C15  115.56  3.000
 3Z2  C17  N3   C15  129.40  3.000
 3Z2  H7   C10  H6   108.90  3.000
 3Z2  H7   C10  H5   109.06  3.000
 3Z2  H6   C10  H5   108.96  3.000
 3Z2  H7   C10  O2   111.64  3.000
 3Z2  H6   C10  O2   111.75  3.000
 3Z2  H5   C10  O2   106.45  3.000
 3Z2  H11  C21  H10  108.30  3.000
 3Z2  H11  C21  H9   109.70  3.000
 3Z2  H10  C21  H9   109.18  3.000
 3Z2  H11  C21  N4   110.61  3.000
 3Z2  H10  C21  N4   108.62  3.000
 3Z2  H9   C21  N4   110.38  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
 3Z2  CONST_01  C9   C8   C7   N1      0.00   0.0  0
 3Z2  CONST_02  C9   C5   C4   N1      0.00   0.0  0
 3Z2  CONST_03  C6   C5   C4   N1    180.00   0.0  0
 3Z2  CONST_04  C2   C3   C4   N1    180.00   0.0  0
 3Z2  CONST_05  C8   C9   C5   C4      0.00   0.0  0
 3Z2  CONST_06  C1   C6   C5   C4      0.00   0.0  0
 3Z2  CONST_07  C8   C7   N1   C4      0.00   0.0  0
 3Z2  CONST_08  C1   C2   C3   C4      0.00   0.0  0
 3Z2  CONST_09  C7   C8   C9   C5      0.00   0.0  0
 3Z2  CONST_10  C2   C1   C6   C5      0.00   0.0  0
 3Z2  CONST_11  C7   N1   C4   C5      0.00   0.0  0
 3Z2  CONST_12  C2   C3   C4   C5      0.00   0.0  0
 3Z2  CONST_13  C8   C9   C5   C6    180.00   0.0  0
 3Z2  CONST_14  C3   C4   C5   C6      0.00   0.0  0
 3Z2  CONST_15  C3   C2   C1   C6      0.00   0.0  0
 3Z2  CONST_16  C3   C4   N1   C7    180.00   0.0  0
 3Z2  CONST_17  N2   C15  C14  C13     0.00   0.0  0
 3Z2  CONST_18  N2   C16  C12  C13     0.00   0.0  0
 3Z2  CONST_19  C12  C13  C14  C15     0.00   0.0  0
 3Z2  CONST_20  C12  C16  N2   C15     0.00   0.0  0
 3Z2  CONST_21  C25  C26  C27  C22     0.00   0.0  0
 3Z2  CONST_22  C25  C24  C23  C22     0.00   0.0  0
 3Z2  CONST_23  C27  C26  C25  C24     0.00   0.0  0
 3Z2  CONST_24  C27  C22  C23  C24     0.00   0.0  0
 3Z2  CONST_25  C23  C24  C25  C26     0.00   0.0  0
 3Z2  CONST_26  C23  C22  C27  C26     0.00   0.0  0
 3Z2  CONST_27  N6   C31  C32  C28     0.00   0.0  0
 3Z2  CONST_28  N6   C30  C29  C28     0.00   0.0  0
 3Z2  CONST_29  C9   C5   C4   C3    180.00   0.0  0
 3Z2  CONST_30  C9   C5   C6   C1    180.00   0.0  0
 3Z2  CONST_31  C16  N2   C15  C14     0.00   0.0  0
 3Z2  CONST_32  C16  C12  C13  C14     0.00   0.0  0
 3Z2  CONST_33  C31  C32  C28  C29     0.00   0.0  0
 3Z2  CONST_34  C31  N6   C30  C29     0.00   0.0  0
 3Z2  CONST_35  C32  C31  N6   C30     0.00   0.0  0
 3Z2  CONST_36  C32  C28  C29  C30     0.00   0.0  0
 3Z2  CONST_37  N5   C22  C23  C24   180.00   0.0  0
 3Z2  CONST_38  N5   C22  C27  C26   180.00   0.0  0
 3Z2  CONST_39  C31  C32  C28  C19   180.00   0.0  0
 3Z2  CONST_40  C30  C29  C28  C19   180.00   0.0  0
 3Z2  CONST_42  N4   N5   C20  C18     0.00   0.0  0
 3Z2  CONST_43  C13  C14  C15  N3    180.00   0.0  0
 3Z2  CONST_44  C16  N2   C15  N3    180.00   0.0  0
 3Z2  CONST_45  O3   C9   C5   C4    180.00   0.0  0
 3Z2  CONST_46  O2   C2   C3   C4    180.00   0.0  0
 3Z2  CONST_47  O1   C1   C6   C5    180.00   0.0  0
 3Z2  CONST_48  O3   C9   C5   C6      0.00   0.0  0
 3Z2  CONST_49  O2   C2   C1   C6    180.00   0.0  0
 3Z2  CONST_50  O3   C9   C8   C7    180.00   0.0  0
 3Z2  CONST_51  O1   C1   C2   C3    180.00   0.0  0
 3Z2  CONST_52  N2   C16  C12  O3    180.00   0.0  0
 3Z2  CONST_53  C14  C13  C12  O3    180.00   0.0  0
 3Z2  CONST_54  O5   C20  N5   C22     0.00   0.0  0
 3Z2  CONST_55  N4   N5   C20  O5    180.00   0.0  0
 3Z2  CONST_56  H4   C8   C7   N1    180.00   0.0  0
 3Z2  CONST_57  H14  C3   C4   N1      0.00   0.0  0
 3Z2  CONST_58  H2   C6   C5   C4    180.00   0.0  0
 3Z2  CONST_59  H3   C7   N1   C4    180.00   0.0  0
 3Z2  CONST_60  H19  C16  C12  C13   180.00   0.0  0
 3Z2  CONST_61  H8   C13  C14  C15   180.00   0.0  0
 3Z2  CONST_62  H13  C26  C27  C22   180.00   0.0  0
 3Z2  CONST_63  H12  C24  C23  C22   180.00   0.0  0
 3Z2  CONST_64  H25  C31  C32  C28   180.00   0.0  0
 3Z2  CONST_65  H24  C30  C29  C28   180.00   0.0  0
 3Z2  CONST_66  H18  C14  C13  C12   180.00   0.0  0
 3Z2  CONST_67  H22  C27  C22  N5      0.00   0.0  0
 3Z2  CONST_68  H20  C23  C22  N5      0.00   0.0  0
 3Z2  CONST_69  H21  C25  C24  C23   180.00   0.0  0
 3Z2  CONST_70  H26  C32  C28  C19     0.00   0.0  0
 3Z2  CONST_71  H23  C29  C28  C19     0.00   0.0  0
 3Z2  CONST_72  C18  C17  N3   C15   180.00   0.0  0
 3Z2  CONST_73  C14  C15  N3   C17   180.00   0.0  0
 3Z2  CONST_74  N2   C15  N3   C17     0.00   0.0  0
 3Z2  CONST_75  H1   N3   C15  C14     0.00   0.0  0
 3Z2  CONST_76  O4   C17  N3   C15     0.00   0.0  0
 3Z2  Var_01    C27  C22  N5   C20  -108.01  30.0  2
 3Z2  Var_02    C32  C28  C19  C18   -63.13  30.0  2
 3Z2  Var_03    C16  C12  O3   C9     99.50  30.0  2
 3Z2  Var_04    C19  C18  C17  N3    179.45  30.0  2
 3Z2  Var_05    C1   C2   O2   C10  -179.26  30.0  3
 3Z2  Var_06    H9   C21  N4   N5     55.53  30.0  3
 3Z2  Var_07    H5   C10  O2   C2   -179.99  30.0  3
 3Z2  Var_08    H15  C11  O1   C1    -59.78  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
 3Z2  plan-1  C17  0.020
 3Z2  plan-1  C20  0.020
 3Z2  plan-1  C22  0.020
 3Z2  plan-1  C28  0.020
 3Z2  plan-1  C18  0.020
 3Z2  plan-1  N5   0.020
 3Z2  plan-1  N4   0.020
 3Z2  plan-1  C19  0.020
 3Z2  plan-1  O5   0.020
 3Z2  plan-1  C21  0.020
 3Z2  plan-2  C13  0.020
 3Z2  plan-2  C15  0.020
 3Z2  plan-2  O3   0.020
 3Z2  plan-2  C12  0.020
 3Z2  plan-2  C14  0.020
 3Z2  plan-2  C16  0.020
 3Z2  plan-2  N2   0.020
 3Z2  plan-2  H8   0.020
 3Z2  plan-2  H18  0.020
 3Z2  plan-2  H19  0.020
 3Z2  plan-2  N3   0.020
 3Z2  plan-3  C22  0.020
 3Z2  plan-3  C24  0.020
 3Z2  plan-3  C26  0.020
 3Z2  plan-3  N5   0.020
 3Z2  plan-3  C23  0.020
 3Z2  plan-3  C25  0.020
 3Z2  plan-3  C27  0.020
 3Z2  plan-3  H12  0.020
 3Z2  plan-3  H13  0.020
 3Z2  plan-3  H20  0.020
 3Z2  plan-3  H21  0.020
 3Z2  plan-3  H22  0.020
 3Z2  plan-4  C28  0.020
 3Z2  plan-4  C19  0.020
 3Z2  plan-4  C29  0.020
 3Z2  plan-4  C30  0.020
 3Z2  plan-4  N6   0.020
 3Z2  plan-4  C31  0.020
 3Z2  plan-4  C32  0.020
 3Z2  plan-4  H23  0.020
 3Z2  plan-4  H24  0.020
 3Z2  plan-4  H25  0.020
 3Z2  plan-4  H26  0.020
 3Z2  plan-5  N1   0.020
 3Z2  plan-5  C4   0.020
 3Z2  plan-5  C5   0.020
 3Z2  plan-5  C6   0.020
 3Z2  plan-5  C7   0.020
 3Z2  plan-5  C8   0.020
 3Z2  plan-5  C2   0.020
 3Z2  plan-5  C3   0.020
 3Z2  plan-5  C1   0.020
 3Z2  plan-5  O1   0.020
 3Z2  plan-5  C9   0.020
 3Z2  plan-5  O3   0.020
 3Z2  plan-5  H2   0.020
 3Z2  plan-5  H3   0.020
 3Z2  plan-5  H4   0.020
 3Z2  plan-5  H14  0.020
 3Z2  plan-5  O2   0.020
 3Z2  plan-6  C15  0.020
 3Z2  plan-6  C17  0.020
 3Z2  plan-6  O4   0.020
 3Z2  plan-6  C18  0.020
 3Z2  plan-6  H1   0.020
 3Z2  plan-6  N3   0.020

