# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 07:18:09 2020
#   Inital geometry file: a 179 line input string
#   Ligand name: 4-{2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1ncc2c(F)c(ccc2n1)c3c(C)ccc(c3N)C(=O)C4=C(N(C)N(C4=O)c5ccccc5)c6ccccc6
#
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
 3Z3  3Z3  4-{2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one  ligand  69  42  .  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_3Z3
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
 3Z3  C11  C  CR16  0  -0.274   5.5537   2.1243   0.8381
 3Z3  C12  C  CR16  0  -0.244   6.0808   3.3255   1.2883
 3Z3  C13  C  CR16  0  -0.249   5.2382   4.3143   1.7778
 3Z3  C14  C  CR16  0  -0.244   3.8653   4.1023   1.8141
 3Z3  C15  C  CR16  0  -0.270   3.3337   2.9067   1.3586
 3Z3  C5   C  CR6   0   0.022   4.1770   1.9121   0.8699
 3Z3  C2   C  CR5   0   0.546   3.6141   0.6475   0.3912
 3Z3  N1   N  NR5   0  -0.326   4.0437  -0.5300   0.8683
 3Z3  C24  C  CH3   0  -0.547   4.6219  -0.7703   2.1799
 3Z3  N2   N  NR5   0  -0.444   3.2672  -1.5246   0.3228
 3Z3  C4   C  CR6   0   0.307   3.7262  -2.8594   0.2963
 3Z3  C6   C  CR16  0  -0.263   5.0391  -3.1462  -0.0622
 3Z3  C7   C  CR16  0  -0.257   5.4652  -4.4654  -0.0925
 3Z3  C8   C  CR16  0  -0.248   4.5804  -5.4937   0.2063
 3Z3  C9   C  CR16  0  -0.257   3.2678  -5.1989   0.5498
 3Z3  C10  C  CR16  0  -0.280   2.8382  -3.8808   0.6066
 3Z3  C3   C  CR5   0   0.573   2.3638  -0.9867  -0.5879
 3Z3  O1   O  O     0  -0.469   1.6271  -1.6609  -1.2859
 3Z3  C1   C  CR5   0  -0.554   2.5904   0.4413  -0.5144
 3Z3  C16  C  C     0   0.336   2.0111   1.4449  -1.4051
 3Z3  O2   O  O     0  -0.400   2.6401   2.4405  -1.7235
 3Z3  C17  C  CR6   0  -0.072   0.6607   1.1945  -1.9654
 3Z3  C22  C  CR6   0   0.295  -0.4321   0.7465  -1.1963
 3Z3  N3   N  NH2   0  -0.858  -0.3637   0.6245   0.1682
 3Z3  C18  C  CR16  0  -0.286   0.4792   1.4458  -3.3223
 3Z3  C19  C  CR16  0  -0.332  -0.7284   1.2095  -3.9481
 3Z3  C20  C  CR6   0   0.072  -1.8121   0.7354  -3.2096
 3Z3  C33  C  CH3   0  -0.739  -3.1264   0.4720  -3.8840
 3Z3  C21  C  CR6   0   0.006  -1.6622   0.5170  -1.8419
 3Z3  C23  C  CR6   0  -0.297  -2.8092   0.0282  -1.0395
 3Z3  C29  C  CR16  0  -0.228  -3.0714  -1.3560  -0.8879
 3Z3  C28  C  CR16  0  -0.332  -4.1242  -1.8337  -0.1564
 3Z3  C27  C  CR66  0   0.295  -5.0019  -0.9309   0.4883
 3Z3  N5   N  N     0  -0.506  -6.0370  -1.3860   1.2104
 3Z3  C31  C  CR6   0   0.579  -6.8168  -0.4890   1.7882
 3Z3  N6   N  NH1   0  -0.643  -7.8492  -0.9263   2.5197
 3Z3  C32  C  CH3   0  -0.511  -8.7846  -0.0720   3.2077
 3Z3  N4   N  N     0  -0.445  -6.6684   0.8636   1.7124
 3Z3  C30  C  CR16  0   0.009  -5.6677   1.3105   1.0145
 3Z3  C26  C  CR66  0  -0.245  -4.7590   0.4568   0.3521
 3Z3  C25  C  CR6   0   0.587  -3.6627   0.8896  -0.4103
 3Z3  F1   F  F     0  -0.290  -3.4663   2.2081  -0.5195
 3Z3  H1   H  HCR6  0   0.271   6.2110   1.3565   0.4490
 3Z3  H2   H  HCR6  0   0.267   7.1499   3.4880   1.2553
 3Z3  H3   H  HCR6  0   0.267   5.6500   5.2495   2.1333
 3Z3  H4   H  HCR6  0   0.266   3.2075   4.8698   2.1996
 3Z3  H5   H  HCR6  0   0.258   2.2642   2.7414   1.3943
 3Z3  H6   H  HCH3  0   0.276   3.8546  -1.1335   2.8632
 3Z3  H7   H  HCH3  0   0.276   5.4283  -1.4962   2.1192
 3Z3  H8   H  HCH3  0   0.285   5.0254   0.1609   2.5615
 3Z3  H9   H  HCR6  0   0.278   5.7230  -2.3468  -0.3198
 3Z3  H10  H  HCR6  0   0.267   6.4881  -4.6894  -0.3639
 3Z3  H11  H  HCR6  0   0.265   4.9140  -6.5224   0.1718
 3Z3  H12  H  HCR6  0   0.266   2.5761  -5.9964   0.7867
 3Z3  H13  H  HCR6  0   0.271   1.8242  -3.6463   0.9001
 3Z3  H14  H  HNH2  0   0.395   0.5466   0.5457   0.5901
 3Z3  H15  H  HNH2  0   0.388  -1.0389   0.0172   0.6030
 3Z3  H16  H  HCR6  0   0.256   1.3190   1.8050  -3.9041
 3Z3  H17  H  HCR6  0   0.244  -0.8339   1.3873  -5.0106
 3Z3  H18  H  HCH3  0   0.250  -3.4140  -0.5776  -3.8033
 3Z3  H19  H  HCH3  0   0.248  -3.9327   1.0555  -3.4369
 3Z3  H20  H  HCH3  0   0.252  -3.0796   0.7236  -4.9423
 3Z3  H21  H  HCR6  0   0.271  -2.4050  -2.0534  -1.3801
 3Z3  H22  H  HCR6  0   0.263  -4.3000  -2.8968  -0.0614
 3Z3  H23  H  HNH1  0   0.399  -7.9774  -1.9227   2.5693
 3Z3  H24  H  HCH3  0   0.237  -8.2866   0.5881   3.9182
 3Z3  H25  H  HCH3  0   0.236  -9.3641   0.5449   2.5197
 3Z3  H26  H  HCH3  0   0.252  -9.4737  -0.7060   3.7582
 3Z3  H27  H  HCR6  0   0.281  -5.5543   2.3882   0.9580

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
 3Z3  C32  N6   single    1.442  0.020  1.442
 3Z3  N6   C31  single    1.339  0.020  1.339
 3Z3  C31  N4   aromatic  1.363  0.020  1.363
 3Z3  C31  N5   aromatic  1.322  0.020  1.322
 3Z3  N4   C30  aromatic  1.299  0.020  1.299
 3Z3  N5   C27  aromatic  1.342  0.020  1.342
 3Z3  C30  C26  aromatic  1.412  0.020  1.412
 3Z3  C27  C26  aromatic  1.415  0.020  1.415
 3Z3  C27  C28  aromatic  1.415  0.020  1.415
 3Z3  C26  C25  aromatic  1.404  0.020  1.404
 3Z3  C28  C29  aromatic  1.368  0.020  1.368
 3Z3  C25  F1   single    1.338  0.020  1.338
 3Z3  C25  C23  aromatic  1.366  0.020  1.366
 3Z3  C29  C23  aromatic  1.417  0.020  1.417
 3Z3  C23  C21  single    1.483  0.020  1.483
 3Z3  C33  C20  single    1.501  0.020  1.501
 3Z3  C21  C20  aromatic  1.393  0.020  1.393
 3Z3  C21  C22  aromatic  1.408  0.020  1.408
 3Z3  C20  C19  aromatic  1.394  0.020  1.394
 3Z3  N3   C22  single    1.372  0.020  1.372
 3Z3  C22  C17  aromatic  1.409  0.020  1.409
 3Z3  C19  C18  aromatic  1.381  0.020  1.381
 3Z3  C17  C18  aromatic  1.392  0.020  1.392
 3Z3  C17  C16  single    1.483  0.020  1.483
 3Z3  O2   C16  double    1.220  0.020  1.220
 3Z3  C16  C1   single    1.462  0.020  1.462
 3Z3  O1   C3   double    1.218  0.020  1.218
 3Z3  C1   C3   single    1.448  0.020  1.448
 3Z3  C1   C2   double    1.382  0.020  1.382
 3Z3  C15  C14  aromatic  1.385  0.020  1.385
 3Z3  C15  C5   aromatic  1.393  0.020  1.393
 3Z3  C14  C13  aromatic  1.390  0.020  1.390
 3Z3  C3   N2   single    1.391  0.020  1.391
 3Z3  C2   C5   single    1.465  0.020  1.465
 3Z3  C2   N1   single    1.341  0.020  1.341
 3Z3  C5   C11  aromatic  1.393  0.020  1.393
 3Z3  C13  C12  aromatic  1.388  0.020  1.388
 3Z3  N2   N1   single    1.375  0.020  1.375
 3Z3  N2   C4   single    1.412  0.020  1.412
 3Z3  C11  C12  aromatic  1.387  0.020  1.387
 3Z3  N1   C24  single    1.453  0.020  1.453
 3Z3  C6   C4   aromatic  1.391  0.020  1.391
 3Z3  C6   C7   aromatic  1.387  0.020  1.387
 3Z3  C4   C10  aromatic  1.389  0.020  1.389
 3Z3  C7   C8   aromatic  1.389  0.020  1.389
 3Z3  C10  C9   aromatic  1.387  0.020  1.387
 3Z3  C8   C9   aromatic  1.388  0.020  1.388
 3Z3  C11  H1   single    0.930  0.020  1.080
 3Z3  C12  H2   single    0.930  0.020  1.080
 3Z3  C13  H3   single    0.930  0.020  1.080
 3Z3  C14  H4   single    0.930  0.020  1.080
 3Z3  C15  H5   single    0.930  0.020  1.080
 3Z3  C24  H6   single    0.970  0.020  1.090
 3Z3  C24  H7   single    0.970  0.020  1.090
 3Z3  C24  H8   single    0.970  0.020  1.090
 3Z3  C6   H9   single    0.930  0.020  1.080
 3Z3  C7   H10  single    0.930  0.020  1.080
 3Z3  C8   H11  single    0.930  0.020  1.080
 3Z3  C9   H12  single    0.930  0.020  1.080
 3Z3  C10  H13  single    0.930  0.020  1.080
 3Z3  N3   H14  single    0.890  0.020  1.040
 3Z3  N3   H15  single    0.890  0.020  1.040
 3Z3  C18  H16  single    0.930  0.020  1.080
 3Z3  C19  H17  single    0.930  0.020  1.080
 3Z3  C33  H18  single    0.970  0.020  1.090
 3Z3  C33  H19  single    0.970  0.020  1.090
 3Z3  C33  H20  single    0.970  0.020  1.090
 3Z3  C29  H21  single    0.930  0.020  1.080
 3Z3  C28  H22  single    0.930  0.020  1.080
 3Z3  N6   H23  single    0.860  0.020  1.020
 3Z3  C32  H24  single    0.970  0.020  1.090
 3Z3  C32  H25  single    0.970  0.020  1.090
 3Z3  C32  H26  single    0.970  0.020  1.090
 3Z3  C30  H27  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
 3Z3  H1   C11  C5   119.99  3.000
 3Z3  H1   C11  C12  120.00  3.000
 3Z3  C5   C11  C12  120.01  3.000
 3Z3  H2   C12  C13  120.24  3.000
 3Z3  H2   C12  C11  119.72  3.000
 3Z3  C13  C12  C11  120.04  3.000
 3Z3  H3   C13  C14  119.95  3.000
 3Z3  H3   C13  C12  120.03  3.000
 3Z3  C14  C13  C12  120.01  3.000
 3Z3  H4   C14  C15  119.74  3.000
 3Z3  H4   C14  C13  120.12  3.000
 3Z3  C15  C14  C13  120.14  3.000
 3Z3  H5   C15  C5   120.04  3.000
 3Z3  H5   C15  C14  120.00  3.000
 3Z3  C5   C15  C14  119.96  3.000
 3Z3  C2   C5   C15  119.91  3.000
 3Z3  C2   C5   C11  120.25  3.000
 3Z3  C15  C5   C11  119.84  3.000
 3Z3  C1   C2   N1   109.84  3.000
 3Z3  N1   C2   C5   121.24  3.000
 3Z3  C1   C2   C5   128.87  3.000
 3Z3  N2   N1   C24  117.59  3.000
 3Z3  C24  N1   C2   126.42  3.000
 3Z3  N2   N1   C2   108.25  3.000
 3Z3  H8   C24  H7   108.49  3.000
 3Z3  H8   C24  H6   109.12  3.000
 3Z3  H7   C24  H6   109.56  3.000
 3Z3  H8   C24  N1   108.89  3.000
 3Z3  H7   C24  N1   110.81  3.000
 3Z3  H6   C24  N1   109.93  3.000
 3Z3  C3   N2   C4   124.37  3.000
 3Z3  C4   N2   N1   120.52  3.000
 3Z3  C3   N2   N1   110.30  3.000
 3Z3  C10  C4   C6   120.64  3.000
 3Z3  C10  C4   N2   118.91  3.000
 3Z3  C6   C4   N2   120.45  3.000
 3Z3  H9   C6   C7   120.19  3.000
 3Z3  H9   C6   C4   120.34  3.000
 3Z3  C7   C6   C4   119.46  3.000
 3Z3  H10  C7   C8   120.19  3.000
 3Z3  H10  C7   C6   119.55  3.000
 3Z3  C8   C7   C6   120.26  3.000
 3Z3  H11  C8   C9   120.08  3.000
 3Z3  H11  C8   C7   120.04  3.000
 3Z3  C9   C8   C7   119.88  3.000
 3Z3  H12  C9   C10  119.56  3.000
 3Z3  H12  C9   C8   120.14  3.000
 3Z3  C10  C9   C8   120.30  3.000
 3Z3  H13  C10  C9   120.50  3.000
 3Z3  H13  C10  C4   120.05  3.000
 3Z3  C9   C10  C4   119.45  3.000
 3Z3  C1   C3   O1   132.03  3.000
 3Z3  C1   C3   N2   104.27  3.000
 3Z3  O1   C3   N2   123.63  3.000
 3Z3  C16  C1   C3   125.75  3.000
 3Z3  C3   C1   C2   107.24  3.000
 3Z3  C16  C1   C2   126.18  3.000
 3Z3  C17  C16  O2   120.57  3.000
 3Z3  O2   C16  C1   121.00  3.000
 3Z3  C17  C16  C1   118.37  3.000
 3Z3  C18  C17  C22  119.22  3.000
 3Z3  C18  C17  C16  117.16  3.000
 3Z3  C22  C17  C16  123.61  3.000
 3Z3  C21  C22  N3   119.03  3.000
 3Z3  N3   C22  C17  122.17  3.000
 3Z3  C21  C22  C17  118.62  3.000
 3Z3  H15  N3   H14  112.23  3.000
 3Z3  H15  N3   C22  116.73  3.000
 3Z3  H14  N3   C22  117.98  3.000
 3Z3  H16  C18  C19  119.45  3.000
 3Z3  H16  C18  C17  118.85  3.000
 3Z3  C19  C18  C17  121.68  3.000
 3Z3  H17  C19  C20  120.00  3.000
 3Z3  H17  C19  C18  120.14  3.000
 3Z3  C20  C19  C18  119.86  3.000
 3Z3  C21  C20  C33  120.53  3.000
 3Z3  C21  C20  C19  119.32  3.000
 3Z3  C33  C20  C19  120.15  3.000
 3Z3  H20  C33  H19  107.85  3.000
 3Z3  H20  C33  H18  107.79  3.000
 3Z3  H19  C33  H18  106.81  3.000
 3Z3  H20  C33  C20  111.02  3.000
 3Z3  H19  C33  C20  111.67  3.000
 3Z3  H18  C33  C20  111.49  3.000
 3Z3  C23  C21  C20  119.99  3.000
 3Z3  C20  C21  C22  121.24  3.000
 3Z3  C23  C21  C22  118.78  3.000
 3Z3  C25  C23  C29  116.81  3.000
 3Z3  C29  C23  C21  121.54  3.000
 3Z3  C25  C23  C21  121.65  3.000
 3Z3  H21  C29  C28  119.46  3.000
 3Z3  H21  C29  C23  117.82  3.000
 3Z3  C28  C29  C23  122.73  3.000
 3Z3  H22  C28  C27  119.10  3.000
 3Z3  H22  C28  C29  121.01  3.000
 3Z3  C27  C28  C29  119.89  3.000
 3Z3  C26  C27  N5   121.12  3.000
 3Z3  C26  C27  C28  118.38  3.000
 3Z3  N5   C27  C28  120.50  3.000
 3Z3  C31  N5   C27  117.41  3.000
 3Z3  N4   C31  N6   116.01  3.000
 3Z3  N4   C31  N5   125.81  3.000
 3Z3  N6   C31  N5   118.18  3.000
 3Z3  H23  N6   C32  118.74  3.000
 3Z3  H23  N6   C31  116.67  3.000
 3Z3  C32  N6   C31  124.58  3.000
 3Z3  H26  C32  H25  108.22  3.000
 3Z3  H26  C32  H24  108.23  3.000
 3Z3  H25  C32  H24  108.14  3.000
 3Z3  H26  C32  N6   107.92  3.000
 3Z3  H25  C32  N6   112.27  3.000
 3Z3  H24  C32  N6   111.93  3.000
 3Z3  C30  N4   C31  117.07  3.000
 3Z3  H27  C30  C26  120.59  3.000
 3Z3  H27  C30  N4   116.75  3.000
 3Z3  C26  C30  N4   122.67  3.000
 3Z3  C25  C26  C30  124.82  3.000
 3Z3  C25  C26  C27  119.25  3.000
 3Z3  C30  C26  C27  115.93  3.000
 3Z3  F1   C25  C26  117.58  3.000
 3Z3  F1   C25  C23  119.49  3.000
 3Z3  C26  C25  C23  122.94  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
 3Z3  CONST_01  C14  C15  C5   C11     0.00   0.0  0
 3Z3  CONST_02  C14  C13  C12  C11     0.00   0.0  0
 3Z3  CONST_03  C15  C14  C13  C12     0.00   0.0  0
 3Z3  CONST_04  C15  C5   C11  C12     0.00   0.0  0
 3Z3  CONST_05  C5   C15  C14  C13     0.00   0.0  0
 3Z3  CONST_06  C5   C11  C12  C13     0.00   0.0  0
 3Z3  CONST_07  C8   C7   C6   C4      0.00   0.0  0
 3Z3  CONST_08  C8   C9   C10  C4      0.00   0.0  0
 3Z3  CONST_09  C9   C10  C4   C6      0.00   0.0  0
 3Z3  CONST_10  C9   C8   C7   C6      0.00   0.0  0
 3Z3  CONST_11  C10  C4   C6   C7      0.00   0.0  0
 3Z3  CONST_12  C10  C9   C8   C7      0.00   0.0  0
 3Z3  CONST_13  C23  C21  C22  C17   180.00   0.0  0
 3Z3  CONST_14  C20  C21  C22  C17     0.00   0.0  0
 3Z3  CONST_15  C20  C19  C18  C17     0.00   0.0  0
 3Z3  CONST_18  C19  C20  C21  C22     0.00   0.0  0
 3Z3  CONST_19  C19  C18  C17  C22     0.00   0.0  0
 3Z3  CONST_20  C21  C20  C19  C18     0.00   0.0  0
 3Z3  CONST_21  C21  C22  C17  C18     0.00   0.0  0
 3Z3  CONST_22  C23  C21  C20  C19   180.00   0.0  0
 3Z3  CONST_25  C26  C25  C23  C21   180.00   0.0  0
 3Z3  CONST_26  C28  C29  C23  C21   180.00   0.0  0
 3Z3  CONST_27  C30  C26  C25  C23   180.00   0.0  0
 3Z3  CONST_28  C27  C26  C25  C23     0.00   0.0  0
 3Z3  CONST_29  C27  C28  C29  C23     0.00   0.0  0
 3Z3  CONST_30  N5   C27  C28  C29   180.00   0.0  0
 3Z3  CONST_31  C26  C27  C28  C29     0.00   0.0  0
 3Z3  CONST_32  C26  C25  C23  C29     0.00   0.0  0
 3Z3  CONST_33  C31  N5   C27  C28   180.00   0.0  0
 3Z3  CONST_34  C30  C26  C27  C28   180.00   0.0  0
 3Z3  CONST_35  C25  C26  C27  C28     0.00   0.0  0
 3Z3  CONST_36  C25  C23  C29  C28     0.00   0.0  0
 3Z3  CONST_37  N4   C31  N5   C27     0.00   0.0  0
 3Z3  CONST_38  N4   C30  C26  C27     0.00   0.0  0
 3Z3  CONST_39  C30  N4   C31  N5      0.00   0.0  0
 3Z3  CONST_40  C30  C26  C27  N5      0.00   0.0  0
 3Z3  CONST_41  C25  C26  C27  N5    180.00   0.0  0
 3Z3  CONST_42  C26  C30  N4   C31     0.00   0.0  0
 3Z3  CONST_43  C26  C27  N5   C31     0.00   0.0  0
 3Z3  CONST_44  C25  C26  C30  N4    180.00   0.0  0
 3Z3  CONST_45  C2   C5   C11  C12   180.00   0.0  0
 3Z3  CONST_46  C2   C5   C15  C14   180.00   0.0  0
 3Z3  CONST_47  C7   C6   C4   N2    180.00   0.0  0
 3Z3  CONST_48  C9   C10  C4   N2    180.00   0.0  0
 3Z3  CONST_49  C1   C3   N2   N1      0.00   0.0  0
 3Z3  CONST_51  C21  C22  C17  C16   180.00   0.0  0
 3Z3  CONST_52  C19  C18  C17  C16   180.00   0.0  0
 3Z3  CONST_53  C33  C20  C21  C22   180.00   0.0  0
 3Z3  CONST_54  C23  C21  C22  N3      0.00   0.0  0
 3Z3  CONST_55  C20  C21  C22  N3    180.00   0.0  0
 3Z3  CONST_56  C18  C17  C22  N3    180.00   0.0  0
 3Z3  CONST_57  C33  C20  C19  C18   180.00   0.0  0
 3Z3  CONST_58  C23  C21  C20  C33     0.00   0.0  0
 3Z3  CONST_59  F1   C25  C23  C21     0.00   0.0  0
 3Z3  CONST_60  F1   C25  C23  C29   180.00   0.0  0
 3Z3  CONST_61  N6   C31  N5   C27   180.00   0.0  0
 3Z3  CONST_62  F1   C25  C26  C27   180.00   0.0  0
 3Z3  CONST_63  C30  N4   C31  N6    180.00   0.0  0
 3Z3  CONST_64  F1   C25  C26  C30     0.00   0.0  0
 3Z3  CONST_65  O1   C3   N2   N1    180.00   0.0  0
 3Z3  CONST_67  H5   C15  C5   C11   180.00   0.0  0
 3Z3  CONST_68  H3   C13  C12  C11   180.00   0.0  0
 3Z3  CONST_69  H4   C14  C13  C12   180.00   0.0  0
 3Z3  CONST_70  H1   C11  C12  C13   180.00   0.0  0
 3Z3  CONST_71  H2   C12  C13  C14   180.00   0.0  0
 3Z3  CONST_72  H9   C6   C4   N2      0.00   0.0  0
 3Z3  CONST_73  H13  C10  C4   N2      0.00   0.0  0
 3Z3  CONST_74  H10  C7   C6   C4    180.00   0.0  0
 3Z3  CONST_75  H12  C9   C10  C4    180.00   0.0  0
 3Z3  CONST_76  H11  C8   C7   C6    180.00   0.0  0
 3Z3  CONST_77  H17  C19  C18  C17   180.00   0.0  0
 3Z3  CONST_78  H16  C18  C17  C22   180.00   0.0  0
 3Z3  CONST_79  H21  C29  C23  C21     0.00   0.0  0
 3Z3  CONST_80  H22  C28  C29  C23   180.00   0.0  0
 3Z3  CONST_81  H27  C30  C26  C27   180.00   0.0  0
 3Z3  CONST_82  C32  N6   C31  N5    180.00   0.0  0
 3Z3  CONST_83  N4   C31  N6   C32     0.00   0.0  0
 3Z3  CONST_86  H23  N6   C31  N5      0.00   0.0  0
 3Z3  Var_01    C1   C2   C5   C11  -129.02  30.0  2
 3Z3  Var_02    C6   C4   N2   N1    -43.46  30.0  2
 3Z3  Var_03    C17  C16  C1   C2   -159.77  30.0  2
 3Z3  Var_04    C22  C17  C16  C1     46.29  30.0  3
 3Z3  Var_05    H6   C24  N1   C2     96.67  30.0  3
 3Z3  Var_06    H18  C33  C20  C19   118.75  30.0  2
 3Z3  Var_07    H24  C32  N6   C31   -57.90  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
 3Z3  plan-1  C5   0.020
 3Z3  plan-1  C2   0.020
 3Z3  plan-1  N1   0.020
 3Z3  plan-1  C24  0.020
 3Z3  plan-1  N2   0.020
 3Z3  plan-1  C4   0.020
 3Z3  plan-1  C3   0.020
 3Z3  plan-1  O1   0.020
 3Z3  plan-1  C1   0.020
 3Z3  plan-1  C16  0.020
 3Z3  plan-2  C1   0.020
 3Z3  plan-2  C16  0.020
 3Z3  plan-2  O2   0.020
 3Z3  plan-2  C17  0.020
 3Z3  plan-3  C11  0.020
 3Z3  plan-3  C12  0.020
 3Z3  plan-3  C13  0.020
 3Z3  plan-3  C14  0.020
 3Z3  plan-3  C15  0.020
 3Z3  plan-3  C5   0.020
 3Z3  plan-3  C2   0.020
 3Z3  plan-3  H1   0.020
 3Z3  plan-3  H2   0.020
 3Z3  plan-3  H3   0.020
 3Z3  plan-3  H4   0.020
 3Z3  plan-3  H5   0.020
 3Z3  plan-4  N2   0.020
 3Z3  plan-4  C4   0.020
 3Z3  plan-4  C6   0.020
 3Z3  plan-4  C7   0.020
 3Z3  plan-4  C8   0.020
 3Z3  plan-4  C9   0.020
 3Z3  plan-4  C10  0.020
 3Z3  plan-4  H9   0.020
 3Z3  plan-4  H10  0.020
 3Z3  plan-4  H11  0.020
 3Z3  plan-4  H12  0.020
 3Z3  plan-4  H13  0.020
 3Z3  plan-5  C16  0.020
 3Z3  plan-5  C17  0.020
 3Z3  plan-5  C22  0.020
 3Z3  plan-5  N3   0.020
 3Z3  plan-5  C18  0.020
 3Z3  plan-5  C19  0.020
 3Z3  plan-5  C20  0.020
 3Z3  plan-5  C33  0.020
 3Z3  plan-5  C21  0.020
 3Z3  plan-5  C23  0.020
 3Z3  plan-5  H16  0.020
 3Z3  plan-5  H17  0.020
 3Z3  plan-6  C21  0.020
 3Z3  plan-6  C23  0.020
 3Z3  plan-6  C29  0.020
 3Z3  plan-6  C28  0.020
 3Z3  plan-6  C27  0.020
 3Z3  plan-6  N5   0.020
 3Z3  plan-6  C31  0.020
 3Z3  plan-6  N6   0.020
 3Z3  plan-6  N4   0.020
 3Z3  plan-6  C30  0.020
 3Z3  plan-6  C26  0.020
 3Z3  plan-6  C25  0.020
 3Z3  plan-6  F1   0.020
 3Z3  plan-6  H21  0.020
 3Z3  plan-6  H22  0.020
 3Z3  plan-6  H27  0.020
 3Z3  plan-7  C22  0.020
 3Z3  plan-7  N3   0.020
 3Z3  plan-7  H14  0.020
 3Z3  plan-7  H15  0.020
 3Z3  plan-8  C31  0.020
 3Z3  plan-8  N6   0.020
 3Z3  plan-8  C32  0.020
 3Z3  plan-8  H23  0.020

