# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 17:53:23 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: 4-{2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-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: CNc1sc2cc(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
 3Z4  3Z4  4-{2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one  ligand  67  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_3Z4
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
 3Z4  C32  C  CH3   0  -0.513  -8.4368  -1.1622   2.6150
 3Z4  N4   N  NH1   0  -0.647  -7.5246  -1.6954   1.6309
 3Z4  C24  C  CR5   0   0.310  -6.4962  -0.9843   1.1695
 3Z4  N3   N  N     0  -0.479  -6.2287   0.2338   1.5225
 3Z4  S1   S  S2    0   0.172  -5.3963  -1.7002  -0.0149
 3Z4  C23  C  CR56  0  -0.239  -4.5104  -0.2015  -0.0257
 3Z4  C28  C  CR16  0  -0.288  -3.3861   0.1287  -0.7614
 3Z4  C22  C  CR56  0   0.360  -5.1190   0.7003   0.8645
 3Z4  C25  C  CR16  0  -0.318  -4.5622   1.9693   1.0067
 3Z4  C26  C  CR16  0  -0.267  -3.4391   2.3060   0.2687
 3Z4  C27  C  CR6   0  -0.042  -2.8447   1.4039  -0.6206
 3Z4  C16  C  CR6   0  -0.035  -1.6485   1.7943  -1.4110
 3Z4  C17  C  CR6   0   0.314  -0.3663   1.5529  -0.8741
 3Z4  N5   N  NH2   0  -0.860  -0.2640   0.9794   0.3609
 3Z4  C21  C  CR6   0   0.068  -1.8033   2.3881  -2.6612
 3Z4  C29  C  CH3   0  -0.738  -3.1726   2.6114  -3.2344
 3Z4  C20  C  CR16  0  -0.330  -0.6731   2.7725  -3.3848
 3Z4  C19  C  CR16  0  -0.293   0.5841   2.5463  -2.8644
 3Z4  C18  C  CR6   0  -0.064   0.7664   1.9162  -1.6347
 3Z4  C30  C  C     0   0.316   2.1635   1.6969  -1.1933
 3Z4  O2   O  O     0  -0.404   3.0237   2.5340  -1.4146
 3Z4  C13  C  CR5   0  -0.522   2.5010   0.4356  -0.5341
 3Z4  C15  C  CR5   0   0.583   1.9187  -0.8574  -0.8288
 3Z4  O1   O  O     0  -0.467   1.0445  -1.1976  -1.6035
 3Z4  N2   N  NR5   0  -0.448   2.6629  -1.7513  -0.0632
 3Z4  C7   C  CR6   0   0.304   2.7802  -3.1279  -0.3502
 3Z4  C8   C  CR16  0  -0.282   1.6585  -3.9375  -0.2263
 3Z4  C9   C  CR16  0  -0.258   1.7539  -5.2873  -0.5327
 3Z4  C10  C  CR16  0  -0.250   2.9654  -5.8312  -0.9380
 3Z4  C11  C  CR16  0  -0.258   4.0848  -5.0166  -1.0496
 3Z4  C12  C  CR16  0  -0.265   3.9944  -3.6613  -0.7700
 3Z4  N1   N  NR5   0  -0.332   3.6878  -1.0923   0.5791
 3Z4  C31  C  CH3   0  -0.541   4.1374  -1.6433   1.8482
 3Z4  C14  C  CR5   0   0.538   3.5590   0.2232   0.3206
 3Z4  C1   C  CR6   0   0.024   4.4414   1.2042   0.9579
 3Z4  C2   C  CR16  0  -0.277   3.9000   2.2667   1.6764
 3Z4  C3   C  CR16  0  -0.244   4.7359   3.1944   2.2773
 3Z4  C4   C  CR16  0  -0.249   6.1149   3.0706   2.1595
 3Z4  C5   C  CR16  0  -0.245   6.6572   2.0121   1.4428
 3Z4  C6   C  CR16  0  -0.276   5.8244   1.0777   0.8456
 3Z4  H1   H  HCH3  0   0.240  -7.9368  -0.9630   3.5641
 3Z4  H2   H  HCH3  0   0.242  -8.8945  -0.2355   2.2683
 3Z4  H3   H  HCH3  0   0.257  -9.2213  -1.8940   2.7826
 3Z4  H4   H  HNH1  0   0.414  -7.6444  -2.6472   1.3308
 3Z4  H5   H  HCR6  0   0.264  -2.9325  -0.5818  -1.4409
 3Z4  H6   H  HCR6  0   0.257  -5.0103   2.6811   1.6877
 3Z4  H7   H  HCR6  0   0.252  -3.0126   3.2955   0.3780
 3Z4  H8   H  HNH2  0   0.391  -1.0872   0.9785   0.9394
 3Z4  H9   H  HNH2  0   0.387   0.5894   1.0851   0.8798
 3Z4  H10  H  HCH3  0   0.248  -3.8220   3.1450  -2.5393
 3Z4  H11  H  HCH3  0   0.248  -3.1211   3.1850  -4.1588
 3Z4  H12  H  HCH3  0   0.250  -3.6647   1.6629  -3.4583
 3Z4  H13  H  HCR6  0   0.241  -0.7845   3.2424  -4.3537
 3Z4  H14  H  HCR6  0   0.253   1.4570   2.8381  -3.4347
 3Z4  H15  H  HCR6  0   0.270   0.7223  -3.5196   0.1170
 3Z4  H16  H  HCR6  0   0.265   0.8798  -5.9183  -0.4414
 3Z4  H17  H  HCR6  0   0.263   3.0380  -6.8868  -1.1637
 3Z4  H18  H  HCR6  0   0.266   5.0312  -5.4325  -1.3684
 3Z4  H19  H  HCR6  0   0.278   4.8615  -3.0220  -0.8802
 3Z4  H20  H  HCH3  0   0.274   4.5323  -2.6449   1.7034
 3Z4  H21  H  HCH3  0   0.280   4.9340  -1.0185   2.2369
 3Z4  H22  H  HCH3  0   0.270   3.3172  -1.6736   2.5661
 3Z4  H23  H  HCR6  0   0.261   2.8262   2.3624   1.7779
 3Z4  H24  H  HCR6  0   0.266   4.3092   4.0152   2.8382
 3Z4  H25  H  HCR6  0   0.266   6.7651   3.7986   2.6265
 3Z4  H26  H  HCR6  0   0.266   7.7301   1.9132   1.3449
 3Z4  H27  H  HCR6  0   0.271   6.2497   0.2577   0.2803

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
 3Z4  C32  N4   single    1.444  0.020  1.444
 3Z4  N4   C24  single    1.333  0.020  1.333
 3Z4  C24  N3   aromatic  1.296  0.020  1.296
 3Z4  C24  S1   aromatic  1.768  0.020  1.768
 3Z4  N3   C22  aromatic  1.372  0.020  1.372
 3Z4  S1   C23  aromatic  1.741  0.020  1.741
 3Z4  C22  C25  aromatic  1.393  0.020  1.393
 3Z4  C22  C23  aromatic  1.406  0.020  1.406
 3Z4  C25  C26  aromatic  1.385  0.020  1.385
 3Z4  C23  C28  aromatic  1.384  0.020  1.384
 3Z4  C26  C27  aromatic  1.399  0.020  1.399
 3Z4  C28  C27  aromatic  1.393  0.020  1.393
 3Z4  C27  C16  single    1.486  0.020  1.486
 3Z4  C29  C21  single    1.501  0.020  1.501
 3Z4  C16  C21  aromatic  1.393  0.020  1.393
 3Z4  C16  C17  aromatic  1.411  0.020  1.411
 3Z4  C21  C20  aromatic  1.396  0.020  1.396
 3Z4  N5   C17  single    1.365  0.020  1.365
 3Z4  C17  C18  aromatic  1.412  0.020  1.412
 3Z4  C20  C19  aromatic  1.379  0.020  1.379
 3Z4  C18  C19  aromatic  1.394  0.020  1.394
 3Z4  C18  C30  single    1.482  0.020  1.482
 3Z4  O2   C30  double    1.221  0.020  1.221
 3Z4  C30  C13  single    1.463  0.020  1.463
 3Z4  O1   C15  double    1.217  0.020  1.217
 3Z4  C13  C15  single    1.448  0.020  1.448
 3Z4  C13  C14  double    1.377  0.020  1.377
 3Z4  C6   C5   aromatic  1.387  0.020  1.387
 3Z4  C6   C1   aromatic  1.393  0.020  1.393
 3Z4  C5   C4   aromatic  1.389  0.020  1.389
 3Z4  C15  N2   single    1.392  0.020  1.392
 3Z4  C14  C1   single    1.465  0.020  1.465
 3Z4  C14  N1   single    1.347  0.020  1.347
 3Z4  C1   C2   aromatic  1.392  0.020  1.392
 3Z4  C4   C3   aromatic  1.390  0.020  1.390
 3Z4  N2   N1   single    1.377  0.020  1.377
 3Z4  N2   C7   single    1.411  0.020  1.411
 3Z4  C2   C3   aromatic  1.386  0.020  1.386
 3Z4  N1   C31  single    1.455  0.020  1.455
 3Z4  C7   C12  aromatic  1.391  0.020  1.391
 3Z4  C7   C8   aromatic  1.389  0.020  1.389
 3Z4  C12  C11  aromatic  1.387  0.020  1.387
 3Z4  C8   C9   aromatic  1.387  0.020  1.387
 3Z4  C11  C10  aromatic  1.389  0.020  1.389
 3Z4  C9   C10  aromatic  1.388  0.020  1.388
 3Z4  C32  H1   single    0.970  0.020  1.090
 3Z4  C32  H2   single    0.970  0.020  1.090
 3Z4  C32  H3   single    0.970  0.020  1.090
 3Z4  N4   H4   single    0.860  0.020  1.020
 3Z4  C28  H5   single    0.930  0.020  1.080
 3Z4  C25  H6   single    0.930  0.020  1.080
 3Z4  C26  H7   single    0.930  0.020  1.080
 3Z4  N5   H8   single    0.890  0.020  1.040
 3Z4  N5   H9   single    0.890  0.020  1.040
 3Z4  C29  H10  single    0.970  0.020  1.090
 3Z4  C29  H11  single    0.970  0.020  1.090
 3Z4  C29  H12  single    0.970  0.020  1.090
 3Z4  C20  H13  single    0.930  0.020  1.080
 3Z4  C19  H14  single    0.930  0.020  1.080
 3Z4  C8   H15  single    0.930  0.020  1.080
 3Z4  C9   H16  single    0.930  0.020  1.080
 3Z4  C10  H17  single    0.930  0.020  1.080
 3Z4  C11  H18  single    0.930  0.020  1.080
 3Z4  C12  H19  single    0.930  0.020  1.080
 3Z4  C31  H20  single    0.970  0.020  1.090
 3Z4  C31  H21  single    0.970  0.020  1.090
 3Z4  C31  H22  single    0.970  0.020  1.090
 3Z4  C2   H23  single    0.930  0.020  1.080
 3Z4  C3   H24  single    0.930  0.020  1.080
 3Z4  C4   H25  single    0.930  0.020  1.080
 3Z4  C5   H26  single    0.930  0.020  1.080
 3Z4  C6   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
 3Z4  H3   C32  H2   108.58  3.000
 3Z4  H3   C32  H1   108.66  3.000
 3Z4  H2   C32  H1   108.29  3.000
 3Z4  H3   C32  N4   108.22  3.000
 3Z4  H2   C32  N4   111.25  3.000
 3Z4  H1   C32  N4   111.76  3.000
 3Z4  H4   N4   C24  119.60  3.000
 3Z4  H4   N4   C32  118.55  3.000
 3Z4  C24  N4   C32  121.76  3.000
 3Z4  S1   C24  N3   115.76  3.000
 3Z4  S1   C24  N4   119.73  3.000
 3Z4  N3   C24  N4   124.50  3.000
 3Z4  C22  N3   C24  110.85  3.000
 3Z4  C23  S1   C24   88.40  3.000
 3Z4  C22  C23  C28  122.37  3.000
 3Z4  C28  C23  S1   128.48  3.000
 3Z4  C22  C23  S1   109.15  3.000
 3Z4  H5   C28  C27  120.10  3.000
 3Z4  H5   C28  C23  121.17  3.000
 3Z4  C27  C28  C23  118.74  3.000
 3Z4  C25  C22  C23  118.42  3.000
 3Z4  C23  C22  N3   115.84  3.000
 3Z4  C25  C22  N3   125.75  3.000
 3Z4  H6   C25  C26  120.73  3.000
 3Z4  H6   C25  C22  119.86  3.000
 3Z4  C26  C25  C22  119.41  3.000
 3Z4  H7   C26  C27  119.07  3.000
 3Z4  H7   C26  C25  119.18  3.000
 3Z4  C27  C26  C25  121.75  3.000
 3Z4  C16  C27  C26  120.71  3.000
 3Z4  C16  C27  C28  119.99  3.000
 3Z4  C26  C27  C28  119.31  3.000
 3Z4  C21  C16  C17  121.04  3.000
 3Z4  C17  C16  C27  118.96  3.000
 3Z4  C21  C16  C27  120.00  3.000
 3Z4  C18  C17  N5   122.36  3.000
 3Z4  C18  C17  C16  118.69  3.000
 3Z4  N5   C17  C16  118.95  3.000
 3Z4  H9   N5   H8   113.47  3.000
 3Z4  H9   N5   C17  119.12  3.000
 3Z4  H8   N5   C17  117.33  3.000
 3Z4  C20  C21  C29  119.98  3.000
 3Z4  C20  C21  C16  119.52  3.000
 3Z4  C29  C21  C16  120.50  3.000
 3Z4  H12  C29  H11  107.74  3.000
 3Z4  H12  C29  H10  106.70  3.000
 3Z4  H11  C29  H10  108.15  3.000
 3Z4  H12  C29  C21  111.11  3.000
 3Z4  H11  C29  C21  111.06  3.000
 3Z4  H10  C29  C21  111.87  3.000
 3Z4  H13  C20  C19  120.18  3.000
 3Z4  H13  C20  C21  120.00  3.000
 3Z4  C19  C20  C21  119.82  3.000
 3Z4  H14  C19  C18  118.75  3.000
 3Z4  H14  C19  C20  119.47  3.000
 3Z4  C18  C19  C20  121.76  3.000
 3Z4  C30  C18  C19  116.95  3.000
 3Z4  C30  C18  C17  123.91  3.000
 3Z4  C19  C18  C17  119.13  3.000
 3Z4  C13  C30  O2   120.70  3.000
 3Z4  C13  C30  C18  118.65  3.000
 3Z4  O2   C30  C18  120.60  3.000
 3Z4  C14  C13  C15  107.31  3.000
 3Z4  C14  C13  C30  126.17  3.000
 3Z4  C15  C13  C30  125.83  3.000
 3Z4  N2   C15  O1   123.68  3.000
 3Z4  N2   C15  C13  104.26  3.000
 3Z4  O1   C15  C13  131.92  3.000
 3Z4  N1   N2   C7   119.98  3.000
 3Z4  C7   N2   C15  123.98  3.000
 3Z4  N1   N2   C15  110.29  3.000
 3Z4  C12  C7   C8   120.55  3.000
 3Z4  C8   C7   N2   118.91  3.000
 3Z4  C12  C7   N2   120.53  3.000
 3Z4  H15  C8   C9   120.38  3.000
 3Z4  H15  C8   C7   120.15  3.000
 3Z4  C9   C8   C7   119.46  3.000
 3Z4  H16  C9   C10  120.08  3.000
 3Z4  H16  C9   C8   119.55  3.000
 3Z4  C10  C9   C8   120.37  3.000
 3Z4  H17  C10  C11  120.10  3.000
 3Z4  H17  C10  C9   120.11  3.000
 3Z4  C11  C10  C9   119.80  3.000
 3Z4  H18  C11  C12  119.49  3.000
 3Z4  H18  C11  C10  120.21  3.000
 3Z4  C12  C11  C10  120.29  3.000
 3Z4  H19  C12  C11  120.28  3.000
 3Z4  H19  C12  C7   120.21  3.000
 3Z4  C11  C12  C7   119.51  3.000
 3Z4  C14  N1   C31  124.54  3.000
 3Z4  C31  N1   N2   117.10  3.000
 3Z4  C14  N1   N2   107.86  3.000
 3Z4  H22  C31  H21  109.43  3.000
 3Z4  H22  C31  H20  109.61  3.000
 3Z4  H21  C31  H20  108.18  3.000
 3Z4  H22  C31  N1   110.63  3.000
 3Z4  H21  C31  N1   108.75  3.000
 3Z4  H20  C31  N1   110.19  3.000
 3Z4  C1   C14  N1   120.85  3.000
 3Z4  N1   C14  C13  110.08  3.000
 3Z4  C1   C14  C13  129.02  3.000
 3Z4  C6   C1   C2   119.79  3.000
 3Z4  C2   C1   C14  120.08  3.000
 3Z4  C6   C1   C14  120.13  3.000
 3Z4  H23  C2   C3   119.89  3.000
 3Z4  H23  C2   C1   120.10  3.000
 3Z4  C3   C2   C1   120.01  3.000
 3Z4  H24  C3   C4   120.20  3.000
 3Z4  H24  C3   C2   119.66  3.000
 3Z4  C4   C3   C2   120.14  3.000
 3Z4  H25  C4   C5   120.06  3.000
 3Z4  H25  C4   C3   119.99  3.000
 3Z4  C5   C4   C3   119.95  3.000
 3Z4  H26  C5   C6   119.67  3.000
 3Z4  H26  C5   C4   120.25  3.000
 3Z4  C6   C5   C4   120.09  3.000
 3Z4  H27  C6   C5   119.94  3.000
 3Z4  H27  C6   C1   120.04  3.000
 3Z4  C5   C6   C1   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
 3Z4  CONST_01  C25  C22  N3   C24   180.00   0.0  0
 3Z4  CONST_02  C23  C22  N3   C24     0.00   0.0  0
 3Z4  CONST_03  C22  C23  S1   C24     0.00   0.0  0
 3Z4  CONST_04  C28  C23  S1   C24   180.00   0.0  0
 3Z4  CONST_05  C23  S1   C24  N3      0.00   0.0  0
 3Z4  CONST_06  C26  C25  C22  N3    180.00   0.0  0
 3Z4  CONST_07  S1   C23  C22  N3      0.00   0.0  0
 3Z4  CONST_08  C28  C23  C22  N3    180.00   0.0  0
 3Z4  CONST_09  C22  N3   C24  S1      0.00   0.0  0
 3Z4  CONST_10  C25  C22  C23  S1    180.00   0.0  0
 3Z4  CONST_11  C27  C28  C23  S1    180.00   0.0  0
 3Z4  CONST_12  C26  C25  C22  C23     0.00   0.0  0
 3Z4  CONST_13  C26  C27  C28  C23     0.00   0.0  0
 3Z4  CONST_14  C16  C27  C28  C23   180.00   0.0  0
 3Z4  CONST_15  C25  C22  C23  C28     0.00   0.0  0
 3Z4  CONST_16  C25  C26  C27  C28     0.00   0.0  0
 3Z4  CONST_19  C27  C26  C25  C22     0.00   0.0  0
 3Z4  CONST_20  C27  C28  C23  C22     0.00   0.0  0
 3Z4  CONST_21  C16  C27  C26  C25   180.00   0.0  0
 3Z4  CONST_24  C20  C21  C16  C27   180.00   0.0  0
 3Z4  CONST_25  C18  C17  C16  C27   180.00   0.0  0
 3Z4  CONST_26  C19  C20  C21  C16     0.00   0.0  0
 3Z4  CONST_27  C19  C18  C17  C16     0.00   0.0  0
 3Z4  CONST_28  C20  C21  C16  C17     0.00   0.0  0
 3Z4  CONST_29  C20  C19  C18  C17     0.00   0.0  0
 3Z4  CONST_30  C18  C17  C16  C21     0.00   0.0  0
 3Z4  CONST_31  C18  C19  C20  C21     0.00   0.0  0
 3Z4  CONST_32  C10  C11  C12  C7      0.00   0.0  0
 3Z4  CONST_33  C10  C9   C8   C7      0.00   0.0  0
 3Z4  CONST_34  C11  C12  C7   C8      0.00   0.0  0
 3Z4  CONST_35  C11  C10  C9   C8      0.00   0.0  0
 3Z4  CONST_36  C12  C7   C8   C9      0.00   0.0  0
 3Z4  CONST_37  C12  C11  C10  C9      0.00   0.0  0
 3Z4  CONST_38  C4   C5   C6   C1      0.00   0.0  0
 3Z4  CONST_39  C4   C3   C2   C1      0.00   0.0  0
 3Z4  CONST_40  C5   C6   C1   C2      0.00   0.0  0
 3Z4  CONST_41  C5   C4   C3   C2      0.00   0.0  0
 3Z4  CONST_42  C6   C5   C4   C3      0.00   0.0  0
 3Z4  CONST_43  C6   C1   C2   C3      0.00   0.0  0
 3Z4  CONST_44  C11  C12  C7   N2    180.00   0.0  0
 3Z4  CONST_45  C9   C8   C7   N2    180.00   0.0  0
 3Z4  CONST_46  C5   C6   C1   C14   180.00   0.0  0
 3Z4  CONST_47  C3   C2   C1   C14   180.00   0.0  0
 3Z4  CONST_48  N1   N2   C15  C13     0.00   0.0  0
 3Z4  CONST_50  C22  N3   C24  N4    180.00   0.0  0
 3Z4  CONST_51  C23  S1   C24  N4    180.00   0.0  0
 3Z4  CONST_52  C29  C21  C16  C27     0.00   0.0  0
 3Z4  CONST_53  N5   C17  C16  C27     0.00   0.0  0
 3Z4  CONST_54  C30  C18  C17  C16   180.00   0.0  0
 3Z4  CONST_55  C29  C21  C16  C17   180.00   0.0  0
 3Z4  CONST_56  C21  C16  C17  N5    180.00   0.0  0
 3Z4  CONST_57  C19  C18  C17  N5    180.00   0.0  0
 3Z4  CONST_58  C19  C20  C21  C29   180.00   0.0  0
 3Z4  CONST_59  C30  C18  C19  C20   180.00   0.0  0
 3Z4  CONST_60  N1   N2   C15  O1    180.00   0.0  0
 3Z4  CONST_62  H6   C25  C22  N3      0.00   0.0  0
 3Z4  CONST_63  H5   C28  C23  S1      0.00   0.0  0
 3Z4  CONST_64  H7   C26  C27  C28   180.00   0.0  0
 3Z4  CONST_65  H13  C20  C21  C16   180.00   0.0  0
 3Z4  CONST_66  H14  C19  C18  C17   180.00   0.0  0
 3Z4  CONST_67  H19  C12  C7   N2      0.00   0.0  0
 3Z4  CONST_68  H15  C8   C7   N2      0.00   0.0  0
 3Z4  CONST_69  H18  C11  C12  C7    180.00   0.0  0
 3Z4  CONST_70  H16  C9   C8   C7    180.00   0.0  0
 3Z4  CONST_71  H17  C10  C9   C8    180.00   0.0  0
 3Z4  CONST_72  H27  C6   C1   C14     0.00   0.0  0
 3Z4  CONST_73  H23  C2   C1   C14     0.00   0.0  0
 3Z4  CONST_74  H26  C5   C6   C1    180.00   0.0  0
 3Z4  CONST_75  H24  C3   C2   C1    180.00   0.0  0
 3Z4  CONST_76  H25  C4   C3   C2    180.00   0.0  0
 3Z4  CONST_77  N3   C24  N4   C32     0.00   0.0  0
 3Z4  CONST_78  S1   C24  N4   C32   180.00   0.0  0
 3Z4  CONST_79  H4   N4   C24  N3    180.00   0.0  0
 3Z4  Var_01    C6   C1   C14  C13  -127.69  30.0  2
 3Z4  Var_02    C12  C7   N2   C15   111.59  30.0  2
 3Z4  Var_03    C13  C30  C18  C17    41.30  30.0  2
 3Z4  Var_04    C15  C13  C30  C18    34.21  30.0  2
 3Z4  Var_05    H10  C29  C21  C16    52.53  30.0  2
 3Z4  Var_06    H20  C31  N1   N2     62.16  30.0  3
 3Z4  Var_07    H1   C32  N4   C24   -64.08  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
 3Z4  plan-1  C30  0.020
 3Z4  plan-1  C13  0.020
 3Z4  plan-1  C15  0.020
 3Z4  plan-1  O1   0.020
 3Z4  plan-1  N2   0.020
 3Z4  plan-1  C7   0.020
 3Z4  plan-1  N1   0.020
 3Z4  plan-1  C31  0.020
 3Z4  plan-1  C14  0.020
 3Z4  plan-1  C1   0.020
 3Z4  plan-2  C18  0.020
 3Z4  plan-2  C30  0.020
 3Z4  plan-2  O2   0.020
 3Z4  plan-2  C13  0.020
 3Z4  plan-3  C27  0.020
 3Z4  plan-3  C16  0.020
 3Z4  plan-3  C17  0.020
 3Z4  plan-3  N5   0.020
 3Z4  plan-3  C21  0.020
 3Z4  plan-3  C29  0.020
 3Z4  plan-3  C20  0.020
 3Z4  plan-3  C19  0.020
 3Z4  plan-3  C18  0.020
 3Z4  plan-3  C30  0.020
 3Z4  plan-3  H13  0.020
 3Z4  plan-3  H14  0.020
 3Z4  plan-4  N2   0.020
 3Z4  plan-4  C7   0.020
 3Z4  plan-4  C8   0.020
 3Z4  plan-4  C9   0.020
 3Z4  plan-4  C10  0.020
 3Z4  plan-4  C11  0.020
 3Z4  plan-4  C12  0.020
 3Z4  plan-4  H15  0.020
 3Z4  plan-4  H16  0.020
 3Z4  plan-4  H17  0.020
 3Z4  plan-4  H18  0.020
 3Z4  plan-4  H19  0.020
 3Z4  plan-5  C14  0.020
 3Z4  plan-5  C1   0.020
 3Z4  plan-5  C2   0.020
 3Z4  plan-5  C3   0.020
 3Z4  plan-5  C4   0.020
 3Z4  plan-5  C5   0.020
 3Z4  plan-5  C6   0.020
 3Z4  plan-5  H23  0.020
 3Z4  plan-5  H24  0.020
 3Z4  plan-5  H25  0.020
 3Z4  plan-5  H26  0.020
 3Z4  plan-5  H27  0.020
 3Z4  plan-6  N4   0.020
 3Z4  plan-6  C24  0.020
 3Z4  plan-6  N3   0.020
 3Z4  plan-6  S1   0.020
 3Z4  plan-6  C23  0.020
 3Z4  plan-6  C28  0.020
 3Z4  plan-6  C22  0.020
 3Z4  plan-6  C25  0.020
 3Z4  plan-6  C26  0.020
 3Z4  plan-6  C27  0.020
 3Z4  plan-6  C16  0.020
 3Z4  plan-6  H5   0.020
 3Z4  plan-6  H6   0.020
 3Z4  plan-6  H7   0.020
 3Z4  plan-7  C32  0.020
 3Z4  plan-7  N4   0.020
 3Z4  plan-7  C24  0.020
 3Z4  plan-7  H4   0.020
 3Z4  plan-8  C17  0.020
 3Z4  plan-8  N5   0.020
 3Z4  plan-8  H8   0.020
 3Z4  plan-8  H9   0.020

