# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 03:30:18 2021
#   Inital geometry file: a 178 line input string
#   Ligand name: 8-[(~{E})-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CCCOc2cccc(c2)n3c(\C=C\c4cccc5cccnc45)nc6cc(C)ccc36)CC1
#
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
 DZU  DZU  8-[(~{E})-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline  ligand  74  39  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DZU
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
 DZU  C3   C  CR66  0   0.087  18.1137  1.6945  -19.8075
 DZU  C4   C  CR66  0   0.173  19.3576  2.3322  -20.0496
 DZU  C11  C  C1    0  -0.233  20.8166  3.7535  -21.4840
 DZU  N36  N  NT    0  -0.397  14.0777  3.2506  -22.9422
 DZU  C35  C  CH2   0  -0.315  14.3255  4.6545  -23.1735
 DZU  C34  C  CH2   0  -0.281  15.4517  4.8153  -24.1988
 DZU  C37  C  CH2   0  -0.257  13.5257  2.6238  -24.1297
 DZU  C38  C  CH2   0  -0.324  14.1157  3.2459  -25.3973
 DZU  N33  N  NT    0  -0.413  15.4652  3.7042  -25.1412
 DZU  C32  C  CH2   0  -0.259  16.1831  4.0176  -26.3583
 DZU  C31  C  CH2   0  -0.494  17.6708  4.2432  -26.1214
 DZU  C30  C  CH2   0  -0.183  18.3982  4.4917  -27.4315
 DZU  C27  C  CR6   0   0.387  20.2636  5.6526  -26.5303
 DZU  C26  C  CR16  0  -0.335  19.8731  6.9673  -26.7735
 DZU  C25  C  CR16  0  -0.247  20.4097  7.9939  -26.0101
 DZU  C24  C  CR16  0  -0.293  21.3159  7.7322  -24.9929
 DZU  C28  C  CR16  0  -0.375  21.1898  5.3801  -25.5306
 DZU  C23  C  CR6   0   0.284  21.6961  6.4174  -24.7608
 DZU  N14  N  NR5   0  -0.662  22.5845  6.1161  -23.7034
 DZU  C15  C  CR56  0   0.313  23.8787  6.5622  -23.5734
 DZU  C18  C  CR16  0  -0.290  24.6749  7.3889  -24.3564
 DZU  C19  C  CR16  0  -0.308  25.9643  7.6116  -23.9113
 DZU  C20  C  CR6   0   0.085  26.4691  7.0345  -22.7275
 DZU  C22  C  CH3   0  -0.724  27.8803  7.3335  -22.3075
 DZU  C21  C  CR16  0  -0.392  25.6593  6.2060  -21.9692
 DZU  C16  C  CR56  0   0.160  24.3514  5.9648  -22.3967
 DZU  N17  N  N     0  -0.486  23.3730  5.1903  -21.8347
 DZU  C13  C  CR5   0   0.494  22.3360  5.2968  -22.6265
 DZU  C12  C  C1    0  -0.366  21.0419  4.6805  -22.4253
 DZU  C10  C  CR6   0   0.096  19.5374  3.0941  -21.2459
 DZU  N5   N  N     0  -0.430  20.3836  2.2430  -19.1737
 DZU  C6   C  CR16  0  -0.070  20.2211  1.5481  -18.0799
 DZU  C1   C  CR16  0  -0.329  19.0265  0.8792  -17.7442
 DZU  C9   C  CR16  0  -0.351  18.4855  3.1635  -22.1377
 DZU  C8   C  CR16  0  -0.248  17.2546  2.5343  -21.8949
 DZU  C7   C  CR16  0  -0.335  17.0675  1.8135  -20.7457
 DZU  C2   C  CR16  0  -0.182  17.9755  0.9554  -18.6116
 DZU  H1   H  H     0   0.261  21.6332  3.4637  -20.8348
 DZU  H2   H  HCH3  0   0.230  13.7710  3.4042  -20.8862
 DZU  H3   H  HCH3  0   0.190  12.2658  3.3997  -21.8263
 DZU  H4   H  HCH3  0   0.229  13.1941  1.9087  -21.6178
 DZU  H6   H  HCH2  0   0.201  13.4180  5.1852  -23.5078
 DZU  H7   H  HCH2  0   0.245  14.6266  5.1276  -22.2368
 DZU  H8   H  HCH2  0   0.226  16.4116  4.8574  -23.6782
 DZU  H9   H  HCH2  0   0.208  15.3285  5.7822  -24.7140
 DZU  H10  H  HCH2  0   0.192  12.4283  2.7227  -24.1744
 DZU  H11  H  HCH2  0   0.224  13.7450  1.5528  -24.0936
 DZU  H12  H  HCH2  0   0.246  14.1336  2.4939  -26.1880
 DZU  H13  H  HCH2  0   0.200  13.4685  4.0604  -25.7629
 DZU  H15  H  HCH2  0   0.189  15.7562  4.9024  -26.8645
 DZU  H16  H  HCH2  0   0.232  16.0626  3.1772  -27.0480
 DZU  H17  H  HCH2  0   0.236  18.0919  3.3613  -25.6301
 DZU  H18  H  HCH2  0   0.237  17.8197  5.0940  -25.4496
 DZU  H19  H  HCH2  0   0.249  18.2647  3.6469  -28.1079
 DZU  H20  H  HCH2  0   0.224  17.9953  5.3754  -27.9370
 DZU  H21  H  HCR6  0   0.280  19.1618  7.1969  -27.5565
 DZU  H22  H  HCR6  0   0.271  20.1050  9.0136  -26.2035
 DZU  H23  H  HCR6  0   0.277  21.7067  8.5333  -24.3796
 DZU  H24  H  HCR6  0   0.287  21.4991  4.3581  -25.3493
 DZU  H25  H  HCR6  0   0.268  24.3142  7.8410  -25.2711
 DZU  H26  H  HCR6  0   0.250  26.6128  8.2548  -24.4937
 DZU  H27  H  HCH3  0   0.244  28.0130  8.3954  -22.0932
 DZU  H28  H  HCH3  0   0.243  28.1586  6.7785  -21.4126
 DZU  H29  H  HCH3  0   0.243  28.5923  7.0761  -23.0934
 DZU  H30  H  HCR6  0   0.248  26.0279  5.7481  -21.0592
 DZU  H31  H  H     0   0.275  20.2432  5.0163  -23.0746
 DZU  H32  H  HCR6  0   0.266  21.0695  1.4958  -17.4059
 DZU  H33  H  HCR6  0   0.274  18.9609  0.3225  -16.8198
 DZU  H34  H  HCR6  0   0.238  18.6006  3.7118  -23.0653
 DZU  H35  H  HCR6  0   0.300  16.4482  2.6279  -22.6131
 DZU  H36  H  HCR6  0   0.260  16.1209  1.3253  -20.5475
 DZU  H37  H  HCR6  0   0.275  17.0375  0.4571  -18.3989
 DZU  O29  O  O2    0  -0.501  19.8082  4.6023  -27.2527
 DZU  C39  C  CH3   0  -0.512  13.2853  2.9860  -21.7689

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
 DZU  C31  C30  single    1.519  0.020  1.519
 DZU  C31  C32  single    1.523  0.020  1.523
 DZU  C30  O29  single    1.426  0.020  1.426
 DZU  O29  C27  single    1.354  0.020  1.354
 DZU  C32  N33  single    1.447  0.020  1.447
 DZU  C38  C37  single    1.530  0.020  1.530
 DZU  C38  N33  single    1.448  0.020  1.448
 DZU  C37  N36  single    1.452  0.020  1.452
 DZU  N33  C34  single    1.457  0.020  1.457
 DZU  C27  C28  aromatic  1.390  0.020  1.390
 DZU  C27  C26  aromatic  1.393  0.020  1.393
 DZU  N36  C39  single    1.440  0.020  1.440
 DZU  N36  C35  single    1.444  0.020  1.444
 DZU  C28  C23  aromatic  1.387  0.020  1.387
 DZU  C19  C18  aromatic  1.382  0.020  1.382
 DZU  C19  C20  aromatic  1.410  0.020  1.410
 DZU  C26  C25  aromatic  1.387  0.020  1.387
 DZU  C34  C35  single    1.531  0.020  1.531
 DZU  C18  C15  aromatic  1.389  0.020  1.389
 DZU  C22  C20  single    1.502  0.020  1.502
 DZU  C20  C21  aromatic  1.385  0.020  1.385
 DZU  C23  N14  single    1.414  0.020  1.414
 DZU  C23  C24  aromatic  1.388  0.020  1.388
 DZU  C15  N14  aromatic  1.375  0.020  1.375
 DZU  C15  C16  aromatic  1.402  0.020  1.402
 DZU  C25  C24  aromatic  1.387  0.020  1.387
 DZU  N14  C13  aromatic  1.376  0.020  1.376
 DZU  C21  C16  aromatic  1.397  0.020  1.397
 DZU  C16  N17  aromatic  1.369  0.020  1.369
 DZU  C13  N17  aromatic  1.309  0.020  1.309
 DZU  C13  C12  single    1.447  0.020  1.447
 DZU  C12  C11  double    1.340  0.020  1.340
 DZU  C9   C8   aromatic  1.404  0.020  1.404
 DZU  C9   C10  aromatic  1.381  0.020  1.381
 DZU  C11  C10  single    1.459  0.020  1.459
 DZU  C8   C7   aromatic  1.369  0.020  1.369
 DZU  C10  C4   aromatic  1.430  0.020  1.430
 DZU  C7   C3   aromatic  1.410  0.020  1.410
 DZU  C4   C3   aromatic  1.419  0.020  1.419
 DZU  C4   N5   aromatic  1.352  0.020  1.352
 DZU  C3   C2   aromatic  1.413  0.020  1.413
 DZU  N5   C6   aromatic  1.306  0.020  1.306
 DZU  C2   C1   aromatic  1.365  0.020  1.365
 DZU  C6   C1   aromatic  1.410  0.020  1.410
 DZU  C11  H1   single    0.930  0.020  1.080
 DZU  C39  H2   single    0.970  0.020  1.090
 DZU  C39  H3   single    0.970  0.020  1.090
 DZU  C39  H4   single    0.970  0.020  1.090
 DZU  C35  H6   single    0.970  0.020  1.090
 DZU  C35  H7   single    0.970  0.020  1.090
 DZU  C34  H8   single    0.970  0.020  1.090
 DZU  C34  H9   single    0.970  0.020  1.090
 DZU  C37  H10  single    0.970  0.020  1.090
 DZU  C37  H11  single    0.970  0.020  1.090
 DZU  C38  H12  single    0.970  0.020  1.090
 DZU  C38  H13  single    0.970  0.020  1.090
 DZU  C32  H15  single    0.970  0.020  1.090
 DZU  C32  H16  single    0.970  0.020  1.090
 DZU  C31  H17  single    0.970  0.020  1.090
 DZU  C31  H18  single    0.970  0.020  1.090
 DZU  C30  H19  single    0.970  0.020  1.090
 DZU  C30  H20  single    0.970  0.020  1.090
 DZU  C26  H21  single    0.930  0.020  1.080
 DZU  C25  H22  single    0.930  0.020  1.080
 DZU  C24  H23  single    0.930  0.020  1.080
 DZU  C28  H24  single    0.930  0.020  1.080
 DZU  C18  H25  single    0.930  0.020  1.080
 DZU  C19  H26  single    0.930  0.020  1.080
 DZU  C22  H27  single    0.970  0.020  1.090
 DZU  C22  H28  single    0.970  0.020  1.090
 DZU  C22  H29  single    0.970  0.020  1.090
 DZU  C21  H30  single    0.930  0.020  1.080
 DZU  C12  H31  single    0.930  0.020  1.080
 DZU  C6   H32  single    0.930  0.020  1.080
 DZU  C1   H33  single    0.930  0.020  1.080
 DZU  C9   H34  single    0.930  0.020  1.080
 DZU  C8   H35  single    0.930  0.020  1.080
 DZU  C7   H36  single    0.930  0.020  1.080
 DZU  C2   H37  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
 DZU  C2   C3   C7   122.32  3.000
 DZU  C2   C3   C4   117.74  3.000
 DZU  C7   C3   C4   119.94  3.000
 DZU  N5   C4   C10  118.81  3.000
 DZU  N5   C4   C3   121.68  3.000
 DZU  C10  C4   C3   119.51  3.000
 DZU  H1   C11  C10  116.27  3.000
 DZU  H1   C11  C12  118.64  3.000
 DZU  C10  C11  C12  125.09  3.000
 DZU  C37  N36  C35  110.73  3.000
 DZU  C35  N36  C39  113.79  3.000
 DZU  C37  N36  C39  112.20  3.000
 DZU  H7   C35  H6   106.16  3.000
 DZU  H7   C35  C34  109.03  3.000
 DZU  H6   C35  C34  110.58  3.000
 DZU  H7   C35  N36  109.34  3.000
 DZU  H6   C35  N36  112.02  3.000
 DZU  C34  C35  N36  109.60  3.000
 DZU  H9   C34  H8   106.68  3.000
 DZU  H9   C34  N33  111.57  3.000
 DZU  H8   C34  N33  109.23  3.000
 DZU  H9   C34  C35  108.83  3.000
 DZU  H8   C34  C35  109.33  3.000
 DZU  N33  C34  C35  111.08  3.000
 DZU  H11  C37  H10  106.78  3.000
 DZU  H11  C37  C38  110.37  3.000
 DZU  H10  C37  C38  108.28  3.000
 DZU  H11  C37  N36  108.63  3.000
 DZU  H10  C37  N36  111.89  3.000
 DZU  C38  C37  N36  110.82  3.000
 DZU  H13  C38  H12  106.17  3.000
 DZU  H13  C38  N33  111.83  3.000
 DZU  H12  C38  N33  109.33  3.000
 DZU  H13  C38  C37  110.40  3.000
 DZU  H12  C38  C37  109.04  3.000
 DZU  N33  C38  C37  109.96  3.000
 DZU  C32  N33  C38  112.46  3.000
 DZU  C38  N33  C34  110.31  3.000
 DZU  C32  N33  C34  112.54  3.000
 DZU  H16  C32  H15  106.49  3.000
 DZU  H16  C32  C31  108.62  3.000
 DZU  H15  C32  C31  109.27  3.000
 DZU  H16  C32  N33  108.01  3.000
 DZU  H15  C32  N33  111.53  3.000
 DZU  C31  C32  N33  112.69  3.000
 DZU  H18  C31  H17  107.38  3.000
 DZU  H18  C31  C30  109.70  3.000
 DZU  H17  C31  C30  109.58  3.000
 DZU  H18  C31  C32  110.09  3.000
 DZU  H17  C31  C32  109.06  3.000
 DZU  C30  C31  C32  110.96  3.000
 DZU  H20  C30  H19  107.09  3.000
 DZU  H20  C30  O29  111.06  3.000
 DZU  H19  C30  O29  105.01  3.000
 DZU  H20  C30  C31  110.74  3.000
 DZU  H19  C30  C31  110.46  3.000
 DZU  O29  C30  C31  112.22  3.000
 DZU  C28  C27  C26  119.83  3.000
 DZU  C26  C27  O29  123.02  3.000
 DZU  C28  C27  O29  117.13  3.000
 DZU  H21  C26  C25  119.69  3.000
 DZU  H21  C26  C27  120.71  3.000
 DZU  C25  C26  C27  119.60  3.000
 DZU  H22  C25  C24  119.53  3.000
 DZU  H22  C25  C26  119.36  3.000
 DZU  C24  C25  C26  121.10  3.000
 DZU  H23  C24  C23  120.51  3.000
 DZU  H23  C24  C25  120.79  3.000
 DZU  C23  C24  C25  118.69  3.000
 DZU  H24  C28  C23  120.56  3.000
 DZU  H24  C28  C27  119.72  3.000
 DZU  C23  C28  C27  119.72  3.000
 DZU  N14  C23  C28  119.02  3.000
 DZU  N14  C23  C24  119.93  3.000
 DZU  C28  C23  C24  121.03  3.000
 DZU  C13  N14  C15  106.81  3.000
 DZU  C13  N14  C23  126.79  3.000
 DZU  C15  N14  C23  126.38  3.000
 DZU  C16  C15  C18  122.24  3.000
 DZU  C16  C15  N14  104.98  3.000
 DZU  C18  C15  N14  132.77  3.000
 DZU  H25  C18  C19  121.05  3.000
 DZU  H25  C18  C15  122.27  3.000
 DZU  C19  C18  C15  116.67  3.000
 DZU  H26  C19  C20  118.68  3.000
 DZU  H26  C19  C18  118.75  3.000
 DZU  C20  C19  C18  122.57  3.000
 DZU  C21  C20  C22  121.02  3.000
 DZU  C21  C20  C19  119.68  3.000
 DZU  C22  C20  C19  119.30  3.000
 DZU  H29  C22  H28  107.75  3.000
 DZU  H29  C22  H27  106.95  3.000
 DZU  H28  C22  H27  107.66  3.000
 DZU  H29  C22  C20  111.39  3.000
 DZU  H28  C22  C20  111.61  3.000
 DZU  H27  C22  C20  111.27  3.000
 DZU  H30  C21  C16  120.17  3.000
 DZU  H30  C21  C20  120.92  3.000
 DZU  C16  C21  C20  118.90  3.000
 DZU  N17  C16  C21  129.90  3.000
 DZU  N17  C16  C15  110.17  3.000
 DZU  C21  C16  C15  119.93  3.000
 DZU  C13  N17  C16  105.78  3.000
 DZU  C12  C13  N17  126.13  3.000
 DZU  C12  C13  N14  121.59  3.000
 DZU  N17  C13  N14  112.26  3.000
 DZU  H31  C12  C13  116.37  3.000
 DZU  H31  C12  C11  120.77  3.000
 DZU  C13  C12  C11  122.85  3.000
 DZU  C9   C10  C11  122.68  3.000
 DZU  C11  C10  C4   119.19  3.000
 DZU  C9   C10  C4   118.13  3.000
 DZU  C6   N5   C4   118.90  3.000
 DZU  H32  C6   C1   119.47  3.000
 DZU  H32  C6   N5   116.66  3.000
 DZU  C1   C6   N5   123.88  3.000
 DZU  H33  C1   C2   121.70  3.000
 DZU  H33  C1   C6   119.96  3.000
 DZU  C2   C1   C6   118.34  3.000
 DZU  H34  C9   C8   117.91  3.000
 DZU  H34  C9   C10  119.83  3.000
 DZU  C8   C9   C10  122.27  3.000
 DZU  H35  C8   C7   119.99  3.000
 DZU  H35  C8   C9   119.95  3.000
 DZU  C7   C8   C9   120.06  3.000
 DZU  H36  C7   C8   120.67  3.000
 DZU  H36  C7   C3   119.24  3.000
 DZU  C8   C7   C3   120.09  3.000
 DZU  H37  C2   C1   121.09  3.000
 DZU  H37  C2   C3   119.45  3.000
 DZU  C1   C2   C3   119.46  3.000
 DZU  C27  O29  C30  117.38  3.000
 DZU  H4   C39  H3   107.48  3.000
 DZU  H4   C39  H2   107.67  3.000
 DZU  H3   C39  H2   108.07  3.000
 DZU  H4   C39  N36  109.88  3.000
 DZU  H3   C39  N36  113.43  3.000
 DZU  H2   C39  N36  110.11  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
 DZU  CONST_01  C9   C8   C7   C3      0.00   0.0  0
 DZU  CONST_02  C9   C10  C4   C3      0.00   0.0  0
 DZU  CONST_03  C6   N5   C4   C3      0.00   0.0  0
 DZU  CONST_04  C6   C1   C2   C3      0.00   0.0  0
 DZU  CONST_05  C8   C9   C10  C4      0.00   0.0  0
 DZU  CONST_06  C8   C7   C3   C4      0.00   0.0  0
 DZU  CONST_07  C1   C2   C3   C4      0.00   0.0  0
 DZU  CONST_08  C1   C6   N5   C4      0.00   0.0  0
 DZU  CONST_09  N14  C23  C28  C27   180.00   0.0  0
 DZU  CONST_10  C24  C23  C28  C27     0.00   0.0  0
 DZU  CONST_11  C24  C25  C26  C27     0.00   0.0  0
 DZU  CONST_12  C23  C28  C27  C26     0.00   0.0  0
 DZU  CONST_13  C23  C24  C25  C26     0.00   0.0  0
 DZU  CONST_14  C28  C27  C26  C25     0.00   0.0  0
 DZU  CONST_15  C28  C23  C24  C25     0.00   0.0  0
 DZU  CONST_16  N14  C23  C24  C25   180.00   0.0  0
 DZU  CONST_21  C18  C15  N14  C23     0.00   0.0  0
 DZU  CONST_22  C16  C15  N14  C23   180.00   0.0  0
 DZU  CONST_23  N17  C13  N14  C23   180.00   0.0  0
 DZU  CONST_24  C19  C18  C15  N14   180.00   0.0  0
 DZU  CONST_25  C21  C16  C15  N14   180.00   0.0  0
 DZU  CONST_26  N17  C16  C15  N14     0.00   0.0  0
 DZU  CONST_27  C16  N17  C13  N14     0.00   0.0  0
 DZU  CONST_28  C20  C19  C18  C15     0.00   0.0  0
 DZU  CONST_29  N17  C13  N14  C15     0.00   0.0  0
 DZU  CONST_30  C20  C21  C16  C15     0.00   0.0  0
 DZU  CONST_31  C13  N17  C16  C15     0.00   0.0  0
 DZU  CONST_32  C21  C20  C19  C18     0.00   0.0  0
 DZU  CONST_33  C13  N14  C15  C18   180.00   0.0  0
 DZU  CONST_34  C21  C16  C15  C18     0.00   0.0  0
 DZU  CONST_35  N17  C16  C15  C18   180.00   0.0  0
 DZU  CONST_36  C16  C15  C18  C19     0.00   0.0  0
 DZU  CONST_37  C16  C21  C20  C19     0.00   0.0  0
 DZU  CONST_38  N17  C16  C21  C20   180.00   0.0  0
 DZU  CONST_39  C13  N17  C16  C21   180.00   0.0  0
 DZU  CONST_40  C13  N14  C15  C16     0.00   0.0  0
 DZU  CONST_41  C7   C8   C9   C10     0.00   0.0  0
 DZU  CONST_42  C7   C3   C4   C10     0.00   0.0  0
 DZU  CONST_43  C2   C3   C4   C10   180.00   0.0  0
 DZU  CONST_44  C6   N5   C4   C10   180.00   0.0  0
 DZU  CONST_45  C9   C10  C4   N5    180.00   0.0  0
 DZU  CONST_46  C7   C3   C4   N5    180.00   0.0  0
 DZU  CONST_47  C2   C3   C4   N5      0.00   0.0  0
 DZU  CONST_48  C2   C1   C6   N5      0.00   0.0  0
 DZU  CONST_49  C7   C3   C2   C1    180.00   0.0  0
 DZU  CONST_50  C2   C3   C7   C8    180.00   0.0  0
 DZU  CONST_51  C11  C10  C4   C3    180.00   0.0  0
 DZU  CONST_52  C8   C9   C10  C11   180.00   0.0  0
 DZU  CONST_53  N5   C4   C10  C11     0.00   0.0  0
 DZU  CONST_54  C23  C28  C27  O29   180.00   0.0  0
 DZU  CONST_55  C25  C26  C27  O29   180.00   0.0  0
 DZU  CONST_56  C12  C13  N14  C23     0.00   0.0  0
 DZU  CONST_57  C12  C13  N14  C15   180.00   0.0  0
 DZU  CONST_58  C22  C20  C19  C18   180.00   0.0  0
 DZU  CONST_59  C16  C21  C20  C22   180.00   0.0  0
 DZU  CONST_60  C12  C13  N17  C16   180.00   0.0  0
 DZU  CONST_61  H35  C8   C7   C3    180.00   0.0  0
 DZU  CONST_62  H33  C1   C2   C3    180.00   0.0  0
 DZU  CONST_63  H34  C9   C10  C4    180.00   0.0  0
 DZU  CONST_64  H36  C7   C3   C4    180.00   0.0  0
 DZU  CONST_65  H37  C2   C3   C4    180.00   0.0  0
 DZU  CONST_66  H32  C6   N5   C4    180.00   0.0  0
 DZU  CONST_67  H22  C25  C26  C27   180.00   0.0  0
 DZU  CONST_68  H24  C28  C27  C26   180.00   0.0  0
 DZU  CONST_69  H23  C24  C25  C26   180.00   0.0  0
 DZU  CONST_70  H21  C26  C25  C24   180.00   0.0  0
 DZU  CONST_71  H25  C18  C15  N14     0.00   0.0  0
 DZU  CONST_72  H26  C19  C18  C15   180.00   0.0  0
 DZU  CONST_73  H30  C21  C16  C15   180.00   0.0  0
 DZU  Var_01    N33  C38  C37  N36    30.49  30.0  1
 DZU  Var_02    N33  C34  C35  N36    30.57  30.0  1
 DZU  Var_03    C38  C37  N36  C35    34.58  30.0  1
 DZU  Var_04    C38  N33  C34  C35    34.05  30.0  1
 DZU  Var_05    C37  C38  N33  C34   -66.76  30.0  1
 DZU  Var_06    C37  N36  C35  C34   -67.20  30.0  1
 DZU  Var_07    C10  C11  C12  C13  -179.49   0.0  2
 DZU  Var_08    C12  C11  C10  C4   -167.38  30.0  2
 DZU  Var_09    N14  C13  C12  C11   171.59  30.0  2
 DZU  Var_10    C31  C32  N33  C34    65.58  30.0  1
 DZU  Var_11    C28  C27  O29  C30   131.58  30.0  2
 DZU  Var_12    H2   C39  N36  C35   -57.77  30.0  3
 DZU  Var_13    H27  C22  C20  C19    63.14  30.0  2
 DZU  Var_14    C30  C31  C32  N33   176.82  30.0  2
 DZU  Var_15    H19  C30  O29  C27   174.87  30.0  2
 DZU  Var_16    O29  C30  C31  C32  -175.41  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
 DZU  plan-1  C27  0.020
 DZU  plan-1  C26  0.020
 DZU  plan-1  C25  0.020
 DZU  plan-1  C24  0.020
 DZU  plan-1  C28  0.020
 DZU  plan-1  C23  0.020
 DZU  plan-1  N14  0.020
 DZU  plan-1  H21  0.020
 DZU  plan-1  H22  0.020
 DZU  plan-1  H23  0.020
 DZU  plan-1  H24  0.020
 DZU  plan-1  O29  0.020
 DZU  plan-2  C11  0.020
 DZU  plan-2  C13  0.020
 DZU  plan-2  C12  0.020
 DZU  plan-2  C10  0.020
 DZU  plan-2  H1   0.020
 DZU  plan-2  H31  0.020
 DZU  plan-3  C23  0.020
 DZU  plan-3  N14  0.020
 DZU  plan-3  C15  0.020
 DZU  plan-3  C18  0.020
 DZU  plan-3  C19  0.020
 DZU  plan-3  C20  0.020
 DZU  plan-3  C22  0.020
 DZU  plan-3  C21  0.020
 DZU  plan-3  C16  0.020
 DZU  plan-3  N17  0.020
 DZU  plan-3  C13  0.020
 DZU  plan-3  C12  0.020
 DZU  plan-3  H25  0.020
 DZU  plan-3  H26  0.020
 DZU  plan-3  H30  0.020
 DZU  plan-4  C3   0.020
 DZU  plan-4  C4   0.020
 DZU  plan-4  C11  0.020
 DZU  plan-4  C10  0.020
 DZU  plan-4  N5   0.020
 DZU  plan-4  C6   0.020
 DZU  plan-4  C1   0.020
 DZU  plan-4  C9   0.020
 DZU  plan-4  C8   0.020
 DZU  plan-4  C7   0.020
 DZU  plan-4  C2   0.020
 DZU  plan-4  H32  0.020
 DZU  plan-4  H33  0.020
 DZU  plan-4  H34  0.020
 DZU  plan-4  H35  0.020
 DZU  plan-4  H36  0.020
 DZU  plan-4  H37  0.020

