# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 03:20:11 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: 4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1N(c2ccccc2)C(=O)C(=C1c3ccccc3)C(=O)c4ccc(C)c(c5ccc6nc(C)ccc6c5)c4N
#
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
 3Z5  3Z5  4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one  ligand  68  40  .  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_3Z5
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
 3Z5  C27  C  CR16  0  -0.339   3.5309  -0.1235   0.6120
 3Z5  C25  C  CR66  0   0.092   4.6173  -0.6774  -0.0978
 3Z5  C28  C  CR16  0  -0.184   5.0696  -2.0024   0.0968
 3Z5  C31  C  CR16  0  -0.327   6.1257  -2.4597  -0.6316
 3Z5  C32  C  CR6   0   0.222   6.7518  -1.5995  -1.5725
 3Z5  C34  C  CH3   0  -0.734   7.9190  -2.1037  -2.3630
 3Z5  N4   N  N     0  -0.458   6.3509  -0.3703  -1.7716
 3Z5  C26  C  CR66  0   0.193   5.3023   0.1055  -1.0556
 3Z5  C29  C  CR16  0  -0.292   4.8736   1.4334  -1.2747
 3Z5  C33  C  CR16  0  -0.264   3.8172   1.9462  -0.5720
 3Z5  C30  C  CR6   0  -0.013   3.1297   1.1707   0.3921
 3Z5  C12  C  CR6   0  -0.023   1.9853   1.7500   1.1397
 3Z5  C13  C  CR6   0   0.306   0.6927   1.6248   0.6005
 3Z5  N3   N  NH2   0  -0.857   0.5373   1.0716  -0.6472
 3Z5  C11  C  CR6   0   0.066   2.1978   2.4082   2.3501
 3Z5  C14  C  CH3   0  -0.740   3.5806   2.5191   2.9239
 3Z5  C10  C  CR16  0  -0.332   1.1138   2.9726   3.0209
 3Z5  C9   C  CR16  0  -0.293  -0.1591   2.8563   2.4950
 3Z5  C8   C  CR6   0  -0.081  -0.3939   2.1614   1.3142
 3Z5  C7   C  C     0   0.320  -1.8049   2.0445   0.8563
 3Z5  O2   O  O     0  -0.401  -2.5071   3.0399   0.7791
 3Z5  C1   C  CR5   0  -0.525  -2.3238   0.7150   0.5634
 3Z5  C3   C  CR5   0   0.569  -1.7559  -0.5489   0.9865
 3Z5  O1   O  O     0  -0.469  -0.7554  -0.8309   1.6238
 3Z5  N2   N  NR5   0  -0.445  -2.6263  -1.5049   0.4762
 3Z5  C4   C  CR6   0   0.299  -2.2990  -2.8670   0.2882
 3Z5  C15  C  CR16  0  -0.256  -2.0034  -3.3487  -0.9823
 3Z5  C16  C  CR16  0  -0.258  -1.6720  -4.6852  -1.1447
 3Z5  C17  C  CR16  0  -0.244  -1.6099  -5.5278  -0.0419
 3Z5  C18  C  CR16  0  -0.258  -1.8890  -5.0344   1.2256
 3Z5  C19  C  CR16  0  -0.276  -2.2448  -3.7037   1.3940
 3Z5  N1   N  NR5   0  -0.315  -3.6099  -0.9006  -0.2653
 3Z5  C5   C  CH3   0  -0.544  -4.8080  -1.6465  -0.5924
 3Z5  C2   C  CR5   0   0.530  -3.4666   0.4225  -0.1690
 3Z5  C6   C  CR6   0  -0.001  -4.4307   1.3190  -0.8222
 3Z5  C20  C  CR16  0  -0.236  -5.2784   2.1230  -0.0659
 3Z5  C21  C  CR16  0  -0.252  -6.2063   2.9344  -0.6994
 3Z5  C22  C  CR16  0  -0.248  -6.2813   2.9602  -2.0870
 3Z5  C23  C  CR16  0  -0.245  -5.4321   2.1636  -2.8426
 3Z5  C24  C  CR16  0  -0.267  -4.5117   1.3382  -2.2124
 3Z5  H1   H  HCR6  0   0.257   3.0126  -0.7376   1.3398
 3Z5  H2   H  HCR6  0   0.269   4.5737  -2.6391   0.8195
 3Z5  H3   H  HCR6  0   0.266   6.4921  -3.4701  -0.5052
 3Z5  H4   H  HCH3  0   0.255   8.7821  -2.2634  -1.7134
 3Z5  H5   H  HCH3  0   0.251   7.6914  -3.0628  -2.8298
 3Z5  H6   H  HCH3  0   0.251   8.2019  -1.3947  -3.1380
 3Z5  H7   H  HCR6  0   0.258   5.3958   2.0338  -2.0087
 3Z5  H8   H  HCR6  0   0.255   3.4974   2.9655  -0.7496
 3Z5  H9   H  HNH2  0   0.385   1.2242   0.3916  -0.9295
 3Z5  H10  H  HNH2  0   0.381  -0.3927   0.8168  -0.9337
 3Z5  H11  H  HCH3  0   0.246   4.2706   2.9939   2.2244
 3Z5  H12  H  HCH3  0   0.248   3.5763   3.1069   3.8408
 3Z5  H13  H  HCH3  0   0.249   3.9958   1.5375   3.1581
 3Z5  H14  H  HCR6  0   0.241   1.2704   3.4978   3.9544
 3Z5  H15  H  HCR6  0   0.253  -0.9987   3.2842   3.0290
 3Z5  H16  H  HCR6  0   0.278  -2.0263  -2.6837  -1.8369
 3Z5  H17  H  HCR6  0   0.268  -1.4500  -5.0646  -2.1330
 3Z5  H18  H  HCR6  0   0.266  -1.3442  -6.5686  -0.1714
 3Z5  H19  H  HCR6  0   0.267  -1.8407  -5.6886   2.0857
 3Z5  H20  H  HCR6  0   0.273  -2.4868  -3.3190   2.3754
 3Z5  H21  H  HCH3  0   0.279  -5.2285  -2.0912   0.3088
 3Z5  H22  H  HCH3  0   0.287  -5.5326  -0.9643  -1.0231
 3Z5  H23  H  HCH3  0   0.277  -4.5961  -2.4268  -1.3189
 3Z5  H24  H  HCR6  0   0.261  -5.2207   2.1036   1.0136
 3Z5  H25  H  HCR6  0   0.264  -6.8703   3.5505  -0.1079
 3Z5  H26  H  HCR6  0   0.265  -7.0031   3.5992  -2.5788
 3Z5  H27  H  HCR6  0   0.265  -5.4856   2.1813  -3.9230
 3Z5  H28  H  HCR6  0   0.267  -3.8521   0.7152  -2.8032

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
 3Z5  C34  C32  single    1.497  0.020  1.497
 3Z5  C32  N4   aromatic  1.308  0.020  1.308
 3Z5  C32  C31  aromatic  1.420  0.020  1.420
 3Z5  N4   C26  aromatic  1.356  0.020  1.356
 3Z5  C31  C28  aromatic  1.362  0.020  1.362
 3Z5  C26  C29  aromatic  1.413  0.020  1.413
 3Z5  C26  C25  aromatic  1.414  0.020  1.414
 3Z5  C28  C25  aromatic  1.414  0.020  1.414
 3Z5  C29  C33  aromatic  1.368  0.020  1.368
 3Z5  C25  C27  aromatic  1.411  0.020  1.411
 3Z5  C33  C30  aromatic  1.415  0.020  1.415
 3Z5  C27  C30  aromatic  1.373  0.020  1.373
 3Z5  C30  C12  single    1.485  0.020  1.485
 3Z5  C14  C11  single    1.501  0.020  1.501
 3Z5  C12  C11  aromatic  1.394  0.020  1.394
 3Z5  C12  C13  aromatic  1.406  0.020  1.406
 3Z5  C11  C10  aromatic  1.394  0.020  1.394
 3Z5  N3   C13  single    1.374  0.020  1.374
 3Z5  C13  C8   aromatic  1.406  0.020  1.406
 3Z5  C10  C9   aromatic  1.382  0.020  1.382
 3Z5  C8   C9   aromatic  1.390  0.020  1.390
 3Z5  C8   C7   single    1.488  0.020  1.488
 3Z5  O2   C7   double    1.221  0.020  1.221
 3Z5  C7   C1   single    1.457  0.020  1.457
 3Z5  O1   C3   double    1.219  0.020  1.219
 3Z5  C1   C3   single    1.449  0.020  1.449
 3Z5  C1   C2   double    1.388  0.020  1.388
 3Z5  C24  C23  aromatic  1.388  0.020  1.388
 3Z5  C24  C6   aromatic  1.393  0.020  1.393
 3Z5  C23  C22  aromatic  1.388  0.020  1.388
 3Z5  C3   N2   single    1.390  0.020  1.390
 3Z5  C6   C2   single    1.470  0.020  1.470
 3Z5  C6   C20  aromatic  1.392  0.020  1.392
 3Z5  C2   N1   single    1.334  0.020  1.334
 3Z5  C22  C21  aromatic  1.390  0.020  1.390
 3Z5  N2   N1   single    1.372  0.020  1.372
 3Z5  N2   C4   single    1.413  0.020  1.413
 3Z5  C20  C21  aromatic  1.386  0.020  1.386
 3Z5  N1   C5   single    1.449  0.020  1.449
 3Z5  C15  C4   aromatic  1.390  0.020  1.390
 3Z5  C15  C16  aromatic  1.387  0.020  1.387
 3Z5  C4   C19  aromatic  1.388  0.020  1.388
 3Z5  C16  C17  aromatic  1.389  0.020  1.389
 3Z5  C19  C18  aromatic  1.388  0.020  1.388
 3Z5  C17  C18  aromatic  1.388  0.020  1.388
 3Z5  C27  H1   single    0.930  0.020  1.080
 3Z5  C28  H2   single    0.930  0.020  1.080
 3Z5  C31  H3   single    0.930  0.020  1.080
 3Z5  C34  H4   single    0.970  0.020  1.090
 3Z5  C34  H5   single    0.970  0.020  1.090
 3Z5  C34  H6   single    0.970  0.020  1.090
 3Z5  C29  H7   single    0.930  0.020  1.080
 3Z5  C33  H8   single    0.930  0.020  1.080
 3Z5  N3   H9   single    0.890  0.020  1.040
 3Z5  N3   H10  single    0.890  0.020  1.040
 3Z5  C14  H11  single    0.970  0.020  1.090
 3Z5  C14  H12  single    0.970  0.020  1.090
 3Z5  C14  H13  single    0.970  0.020  1.090
 3Z5  C10  H14  single    0.930  0.020  1.080
 3Z5  C9   H15  single    0.930  0.020  1.080
 3Z5  C15  H16  single    0.930  0.020  1.080
 3Z5  C16  H17  single    0.930  0.020  1.080
 3Z5  C17  H18  single    0.930  0.020  1.080
 3Z5  C18  H19  single    0.930  0.020  1.080
 3Z5  C19  H20  single    0.930  0.020  1.080
 3Z5  C5   H21  single    0.970  0.020  1.090
 3Z5  C5   H22  single    0.970  0.020  1.090
 3Z5  C5   H23  single    0.970  0.020  1.090
 3Z5  C20  H24  single    0.930  0.020  1.080
 3Z5  C21  H25  single    0.930  0.020  1.080
 3Z5  C22  H26  single    0.930  0.020  1.080
 3Z5  C23  H27  single    0.930  0.020  1.080
 3Z5  C24  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
 3Z5  H1   C27  C30  120.12  3.000
 3Z5  H1   C27  C25  118.91  3.000
 3Z5  C30  C27  C25  120.97  3.000
 3Z5  C26  C25  C28  117.21  3.000
 3Z5  C28  C25  C27  123.03  3.000
 3Z5  C26  C25  C27  119.76  3.000
 3Z5  H2   C28  C31  120.95  3.000
 3Z5  H2   C28  C25  119.76  3.000
 3Z5  C31  C28  C25  119.29  3.000
 3Z5  H3   C31  C32  119.58  3.000
 3Z5  H3   C31  C28  120.90  3.000
 3Z5  C32  C31  C28  119.52  3.000
 3Z5  N4   C32  C34  118.36  3.000
 3Z5  N4   C32  C31  122.33  3.000
 3Z5  C34  C32  C31  119.30  3.000
 3Z5  H6   C34  H5   108.81  3.000
 3Z5  H6   C34  H4   108.28  3.000
 3Z5  H5   C34  H4   106.91  3.000
 3Z5  H6   C34  C32  111.06  3.000
 3Z5  H5   C34  C32  111.06  3.000
 3Z5  H4   C34  C32  110.57  3.000
 3Z5  C26  N4   C32  119.11  3.000
 3Z5  C29  C26  N4   118.87  3.000
 3Z5  C29  C26  C25  118.58  3.000
 3Z5  N4   C26  C25  122.55  3.000
 3Z5  H7   C29  C33  120.85  3.000
 3Z5  H7   C29  C26  118.69  3.000
 3Z5  C33  C29  C26  120.46  3.000
 3Z5  H8   C33  C30  118.94  3.000
 3Z5  H8   C33  C29  119.77  3.000
 3Z5  C30  C33  C29  121.29  3.000
 3Z5  C12  C30  C33  120.24  3.000
 3Z5  C12  C30  C27  120.83  3.000
 3Z5  C33  C30  C27  118.93  3.000
 3Z5  C11  C12  C13  121.00  3.000
 3Z5  C13  C12  C30  118.73  3.000
 3Z5  C11  C12  C30  120.27  3.000
 3Z5  C8   C13  N3   121.82  3.000
 3Z5  C8   C13  C12  118.79  3.000
 3Z5  N3   C13  C12  119.22  3.000
 3Z5  H10  N3   H9   112.32  3.000
 3Z5  H10  N3   C13  117.73  3.000
 3Z5  H9   N3   C13  116.71  3.000
 3Z5  C10  C11  C14  120.16  3.000
 3Z5  C10  C11  C12  119.37  3.000
 3Z5  C14  C11  C12  120.47  3.000
 3Z5  H13  C14  H12  107.83  3.000
 3Z5  H13  C14  H11  106.76  3.000
 3Z5  H12  C14  H11  107.90  3.000
 3Z5  H13  C14  C11  111.47  3.000
 3Z5  H12  C14  C11  110.98  3.000
 3Z5  H11  C14  C11  111.69  3.000
 3Z5  H14  C10  C9   120.14  3.000
 3Z5  H14  C10  C11  119.93  3.000
 3Z5  C9   C10  C11  119.93  3.000
 3Z5  H15  C9   C8   119.04  3.000
 3Z5  H15  C9   C10  119.54  3.000
 3Z5  C8   C9   C10  121.39  3.000
 3Z5  C7   C8   C9   117.44  3.000
 3Z5  C7   C8   C13  123.13  3.000
 3Z5  C9   C8   C13  119.42  3.000
 3Z5  C1   C7   O2   121.77  3.000
 3Z5  C1   C7   C8   118.12  3.000
 3Z5  O2   C7   C8   120.06  3.000
 3Z5  C2   C1   C3   107.03  3.000
 3Z5  C2   C1   C7   126.26  3.000
 3Z5  C3   C1   C7   126.70  3.000
 3Z5  N2   C3   O1   123.14  3.000
 3Z5  N2   C3   C1   104.32  3.000
 3Z5  O1   C3   C1   132.54  3.000
 3Z5  N1   N2   C4   121.24  3.000
 3Z5  C4   N2   C3   124.52  3.000
 3Z5  N1   N2   C3   110.14  3.000
 3Z5  C19  C4   C15  120.73  3.000
 3Z5  C19  C4   N2   118.95  3.000
 3Z5  C15  C4   N2   120.30  3.000
 3Z5  H16  C15  C16  120.30  3.000
 3Z5  H16  C15  C4   120.25  3.000
 3Z5  C16  C15  C4   119.45  3.000
 3Z5  H17  C16  C17  120.22  3.000
 3Z5  H17  C16  C15  119.62  3.000
 3Z5  C17  C16  C15  120.16  3.000
 3Z5  H18  C17  C18  120.03  3.000
 3Z5  H18  C17  C16  119.96  3.000
 3Z5  C18  C17  C16  120.00  3.000
 3Z5  H19  C18  C19  119.66  3.000
 3Z5  H19  C18  C17  120.13  3.000
 3Z5  C19  C18  C17  120.21  3.000
 3Z5  H20  C19  C18  120.57  3.000
 3Z5  H20  C19  C4   119.99  3.000
 3Z5  C18  C19  C4   119.44  3.000
 3Z5  C2   N1   C5   128.00  3.000
 3Z5  C5   N1   N2   119.21  3.000
 3Z5  C2   N1   N2   108.71  3.000
 3Z5  H23  C5   H22  108.45  3.000
 3Z5  H23  C5   H21  109.58  3.000
 3Z5  H22  C5   H21  109.11  3.000
 3Z5  H23  C5   N1   111.06  3.000
 3Z5  H22  C5   N1   108.56  3.000
 3Z5  H21  C5   N1   110.04  3.000
 3Z5  C6   C2   N1   120.15  3.000
 3Z5  N1   C2   C1   109.60  3.000
 3Z5  C6   C2   C1   130.23  3.000
 3Z5  C24  C6   C20  119.93  3.000
 3Z5  C20  C6   C2   120.69  3.000
 3Z5  C24  C6   C2   119.36  3.000
 3Z5  H24  C20  C21  120.18  3.000
 3Z5  H24  C20  C6   119.97  3.000
 3Z5  C21  C20  C6   119.84  3.000
 3Z5  H25  C21  C22  120.15  3.000
 3Z5  H25  C21  C20  119.63  3.000
 3Z5  C22  C21  C20  120.22  3.000
 3Z5  H26  C22  C23  119.97  3.000
 3Z5  H26  C22  C21  120.04  3.000
 3Z5  C23  C22  C21  119.99  3.000
 3Z5  H27  C23  C24  119.74  3.000
 3Z5  H27  C23  C22  120.26  3.000
 3Z5  C24  C23  C22  120.00  3.000
 3Z5  H28  C24  C23  119.90  3.000
 3Z5  H28  C24  C6   120.08  3.000
 3Z5  C23  C24  C6   120.01  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
 3Z5  CONST_01  N4   C26  C25  C27   180.00   0.0  0
 3Z5  CONST_02  C29  C26  C25  C27     0.00   0.0  0
 3Z5  CONST_03  C31  C28  C25  C27   180.00   0.0  0
 3Z5  CONST_04  C29  C33  C30  C27     0.00   0.0  0
 3Z5  CONST_07  C32  N4   C26  C25     0.00   0.0  0
 3Z5  CONST_08  C33  C29  C26  C25     0.00   0.0  0
 3Z5  CONST_09  C32  C31  C28  C25     0.00   0.0  0
 3Z5  CONST_10  C33  C30  C27  C25     0.00   0.0  0
 3Z5  CONST_11  C12  C30  C27  C25   180.00   0.0  0
 3Z5  CONST_12  N4   C32  C31  C28     0.00   0.0  0
 3Z5  CONST_13  N4   C26  C25  C28     0.00   0.0  0
 3Z5  CONST_14  C29  C26  C25  C28   180.00   0.0  0
 3Z5  CONST_15  C30  C27  C25  C28   180.00   0.0  0
 3Z5  CONST_16  C26  N4   C32  C31     0.00   0.0  0
 3Z5  CONST_17  C26  C25  C28  C31     0.00   0.0  0
 3Z5  CONST_18  C29  C26  N4   C32   180.00   0.0  0
 3Z5  CONST_19  C33  C29  C26  N4    180.00   0.0  0
 3Z5  CONST_20  C30  C33  C29  C26     0.00   0.0  0
 3Z5  CONST_21  C30  C27  C25  C26     0.00   0.0  0
 3Z5  CONST_22  C12  C30  C33  C29   180.00   0.0  0
 3Z5  CONST_25  C10  C11  C12  C30   180.00   0.0  0
 3Z5  CONST_26  C8   C13  C12  C30   180.00   0.0  0
 3Z5  CONST_27  C9   C10  C11  C12     0.00   0.0  0
 3Z5  CONST_28  C9   C8   C13  C12     0.00   0.0  0
 3Z5  CONST_29  C10  C11  C12  C13     0.00   0.0  0
 3Z5  CONST_30  C10  C9   C8   C13     0.00   0.0  0
 3Z5  CONST_31  C8   C13  C12  C11     0.00   0.0  0
 3Z5  CONST_32  C8   C9   C10  C11     0.00   0.0  0
 3Z5  CONST_33  C17  C16  C15  C4      0.00   0.0  0
 3Z5  CONST_34  C17  C18  C19  C4      0.00   0.0  0
 3Z5  CONST_35  C18  C19  C4   C15     0.00   0.0  0
 3Z5  CONST_36  C18  C17  C16  C15     0.00   0.0  0
 3Z5  CONST_37  C19  C4   C15  C16     0.00   0.0  0
 3Z5  CONST_38  C19  C18  C17  C16     0.00   0.0  0
 3Z5  CONST_39  C22  C23  C24  C6      0.00   0.0  0
 3Z5  CONST_40  C22  C21  C20  C6      0.00   0.0  0
 3Z5  CONST_41  C23  C24  C6   C20     0.00   0.0  0
 3Z5  CONST_42  C23  C22  C21  C20     0.00   0.0  0
 3Z5  CONST_43  C24  C23  C22  C21     0.00   0.0  0
 3Z5  CONST_44  C24  C6   C20  C21     0.00   0.0  0
 3Z5  CONST_45  C16  C15  C4   N2    180.00   0.0  0
 3Z5  CONST_46  C18  C19  C4   N2    180.00   0.0  0
 3Z5  CONST_47  C23  C24  C6   C2    180.00   0.0  0
 3Z5  CONST_48  C21  C20  C6   C2    180.00   0.0  0
 3Z5  CONST_49  N1   N2   C3   C1      0.00   0.0  0
 3Z5  CONST_51  C34  C32  C31  C28   180.00   0.0  0
 3Z5  CONST_52  C26  N4   C32  C34   180.00   0.0  0
 3Z5  CONST_53  C14  C11  C12  C30     0.00   0.0  0
 3Z5  CONST_54  N3   C13  C12  C30     0.00   0.0  0
 3Z5  CONST_55  C7   C8   C13  C12   180.00   0.0  0
 3Z5  CONST_56  C14  C11  C12  C13   180.00   0.0  0
 3Z5  CONST_57  C11  C12  C13  N3    180.00   0.0  0
 3Z5  CONST_58  C9   C8   C13  N3    180.00   0.0  0
 3Z5  CONST_59  C9   C10  C11  C14   180.00   0.0  0
 3Z5  CONST_60  C7   C8   C9   C10   180.00   0.0  0
 3Z5  CONST_61  N1   N2   C3   O1    180.00   0.0  0
 3Z5  CONST_63  H2   C28  C25  C27     0.00   0.0  0
 3Z5  CONST_64  H8   C33  C30  C27   180.00   0.0  0
 3Z5  CONST_65  H7   C29  C26  C25   180.00   0.0  0
 3Z5  CONST_66  H3   C31  C28  C25   180.00   0.0  0
 3Z5  CONST_67  H1   C27  C25  C28     0.00   0.0  0
 3Z5  CONST_68  H14  C10  C11  C12   180.00   0.0  0
 3Z5  CONST_69  H15  C9   C8   C13   180.00   0.0  0
 3Z5  CONST_70  H16  C15  C4   N2      0.00   0.0  0
 3Z5  CONST_71  H20  C19  C4   N2      0.00   0.0  0
 3Z5  CONST_72  H17  C16  C15  C4    180.00   0.0  0
 3Z5  CONST_73  H19  C18  C19  C4    180.00   0.0  0
 3Z5  CONST_74  H18  C17  C16  C15   180.00   0.0  0
 3Z5  CONST_75  H28  C24  C6   C2      0.00   0.0  0
 3Z5  CONST_76  H24  C20  C6   C2      0.00   0.0  0
 3Z5  CONST_77  H27  C23  C24  C6    180.00   0.0  0
 3Z5  CONST_78  H25  C21  C20  C6    180.00   0.0  0
 3Z5  CONST_79  H26  C22  C21  C20   180.00   0.0  0
 3Z5  CONST_81  H10  N3   C13  C12   180.00   0.0  0
 3Z5  Var_01    C24  C6   C2   C1    112.52  30.0  2
 3Z5  Var_02    C15  C4   N2   C3   -102.56  30.0  2
 3Z5  Var_03    C1   C7   C8   C13    54.15  30.0  2
 3Z5  Var_04    C3   C1   C7   C8     17.40  30.0  2
 3Z5  Var_05    H4   C34  C32  C31   -67.97  30.0  2
 3Z5  Var_06    H11  C14  C11  C12    56.49  30.0  2
 3Z5  Var_07    H21  C5   N1   N2     50.88  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
 3Z5  plan-1  C7   0.020
 3Z5  plan-1  C1   0.020
 3Z5  plan-1  C3   0.020
 3Z5  plan-1  O1   0.020
 3Z5  plan-1  N2   0.020
 3Z5  plan-1  C4   0.020
 3Z5  plan-1  N1   0.020
 3Z5  plan-1  C5   0.020
 3Z5  plan-1  C2   0.020
 3Z5  plan-1  C6   0.020
 3Z5  plan-2  C30  0.020
 3Z5  plan-2  C12  0.020
 3Z5  plan-2  C13  0.020
 3Z5  plan-2  N3   0.020
 3Z5  plan-2  C11  0.020
 3Z5  plan-2  C14  0.020
 3Z5  plan-2  C10  0.020
 3Z5  plan-2  C9   0.020
 3Z5  plan-2  C8   0.020
 3Z5  plan-2  C7   0.020
 3Z5  plan-2  H14  0.020
 3Z5  plan-2  H15  0.020
 3Z5  plan-3  N2   0.020
 3Z5  plan-3  C4   0.020
 3Z5  plan-3  C15  0.020
 3Z5  plan-3  C16  0.020
 3Z5  plan-3  C17  0.020
 3Z5  plan-3  C18  0.020
 3Z5  plan-3  C19  0.020
 3Z5  plan-3  H16  0.020
 3Z5  plan-3  H17  0.020
 3Z5  plan-3  H18  0.020
 3Z5  plan-3  H19  0.020
 3Z5  plan-3  H20  0.020
 3Z5  plan-4  C2   0.020
 3Z5  plan-4  C6   0.020
 3Z5  plan-4  C20  0.020
 3Z5  plan-4  C21  0.020
 3Z5  plan-4  C22  0.020
 3Z5  plan-4  C23  0.020
 3Z5  plan-4  C24  0.020
 3Z5  plan-4  H24  0.020
 3Z5  plan-4  H25  0.020
 3Z5  plan-4  H26  0.020
 3Z5  plan-4  H27  0.020
 3Z5  plan-4  H28  0.020
 3Z5  plan-5  C27  0.020
 3Z5  plan-5  C25  0.020
 3Z5  plan-5  C28  0.020
 3Z5  plan-5  C31  0.020
 3Z5  plan-5  C32  0.020
 3Z5  plan-5  C34  0.020
 3Z5  plan-5  N4   0.020
 3Z5  plan-5  C26  0.020
 3Z5  plan-5  C29  0.020
 3Z5  plan-5  C33  0.020
 3Z5  plan-5  C30  0.020
 3Z5  plan-5  C12  0.020
 3Z5  plan-5  H1   0.020
 3Z5  plan-5  H2   0.020
 3Z5  plan-5  H3   0.020
 3Z5  plan-5  H7   0.020
 3Z5  plan-5  H8   0.020
 3Z5  plan-6  C13  0.020
 3Z5  plan-6  N3   0.020
 3Z5  plan-6  H9   0.020
 3Z5  plan-6  H10  0.020
 3Z5  plan-7  C8   0.020
 3Z5  plan-7  C7   0.020
 3Z5  plan-7  O2   0.020
 3Z5  plan-7  C1   0.020

