# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 21 21:31:19 2020
#   Inital geometry file: a 204 line input string
#   Ligand name: 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(3-methylbutylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2
#
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
 O8Z  O8Z  5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(3-methylbutylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide  ligand  86  42  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_O8Z
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
 O8Z  C4   C  CR16  0  -0.287   8.1048   2.3396   2.2348
 O8Z  C5   C  CR16  0  -0.281   9.1504   3.1974   2.5388
 O8Z  C6   C  CR15  0  -0.126   5.6404  -0.8352   1.3477
 O8Z  N1   N  N     0  -0.302   6.5691  -0.1243   1.9241
 O8Z  C7   C  CR5   0   0.584   6.6479   0.2578  -0.2939
 O8Z  C8   C  CR5   0  -0.342   5.6183  -0.6547  -0.0547
 O8Z  N2   N  NH1   0  -0.668   3.8065  -2.0815  -0.6632
 O8Z  C9   C  C     0   0.530   4.7473  -1.2103  -1.0818
 O8Z  C10  C  CH2   0  -0.472   2.8606  -2.7287  -1.5416
 O8Z  C11  C  CR6   0   0.104   1.4981  -2.0814  -1.5203
 O8Z  C12  C  CR16  0  -0.344   1.3184  -0.7786  -1.9844
 O8Z  N3   N  NH1   0  -0.660  -3.2584  -0.6537  -0.5722
 O8Z  C13  C  CR16  0  -0.325   0.0661  -0.1911  -1.9689
 O8Z  C14  C  CR6   0  -0.064  -1.0355  -0.8856  -1.4696
 O8Z  C15  C  CR16  0  -0.331  -0.8605  -2.1878  -1.0126
 O8Z  N4   N  NH1   0  -0.650  -5.5041   2.1271  -0.5638
 O8Z  O2   O  O     0  -0.528   4.8752  -0.8996  -2.2678
 O8Z  N5   N  NH2   0  -0.875   7.1019   0.7773  -1.4576
 O8Z  N    N  NR5   0  -0.449   7.1922   0.5339   0.9126
 O8Z  C3   C  CR6   0   0.306   8.2532   1.4177   1.2045
 O8Z  C2   C  CR16  0  -0.347   9.4394   1.3502   0.4829
 O8Z  C1   C  CR16  0  -0.301  10.4733   2.2256   0.7848
 O8Z  C    C  CR16  0  -0.296  10.3336   3.1482   1.8120
 O8Z  C16  C  CR16  0  -0.385   0.3957  -2.7770  -1.0404
 O8Z  C17  C  C     0   0.521  -2.3709  -0.2205  -1.4855
 O8Z  O1   O  O     0  -0.495  -2.6465   0.6551  -2.2941
 O8Z  C18  C  CH1   0  -0.231  -4.5845  -0.0993  -0.4871
 O8Z  C19  C  C     0   0.532  -4.5375   1.3636  -0.0402
 O8Z  O    O  O     0  -0.515  -3.7097   1.7606   0.7657
 O8Z  C20  C  CH2   0  -0.297  -5.7440   3.5097  -0.2071
 O8Z  C21  C  CH2   0  -0.465  -6.3352   4.2694  -1.3857
 O8Z  C22  C  CH1   0  -0.242  -6.7716   5.6944  -1.0435
 O8Z  C24  C  CH3   0  -0.678  -5.6132   6.5454  -0.5314
 O8Z  C23  C  CH3   0  -0.644  -7.4213   6.3459  -2.2597
 O8Z  C25  C  CH2   0  -0.450  -5.4180  -0.9130   0.5053
 O8Z  C26  C  CH2   0  -0.408  -5.6855  -2.3350   0.0241
 O8Z  C27  C  CH1   0  -0.223  -6.5432  -3.1660   0.9761
 O8Z  C32  C  CH2   0  -0.409  -6.9271  -4.4953   0.3239
 O8Z  C31  C  CH2   0  -0.425  -7.7760  -5.3672   1.2419
 O8Z  C30  C  CH2   0  -0.421  -7.0780  -5.6129   2.5750
 O8Z  C29  C  CH2   0  -0.423  -6.6938  -4.2955   3.2400
 O8Z  C28  C  CH2   0  -0.420  -5.8509  -3.4223   2.3160
 O8Z  H1   H  HCR6  0   0.261   7.1794   2.3816   2.7933
 O8Z  H2   H  HCR6  0   0.294   9.0369   3.9125   3.3427
 O8Z  H3   H  HCR5  0   0.343   5.0063  -1.4672   1.9524
 O8Z  H4   H  HNH1  0   0.444   3.7129  -2.2714   0.3208
 O8Z  H5   H  HCH2  0   0.319   3.2650  -2.7178  -2.5530
 O8Z  H6   H  HCH2  0   0.341   2.7731  -3.7744  -1.2446
 O8Z  H7   H  HCR6  0   0.319   2.1637  -0.2233  -2.3727
 O8Z  H8   H  HNH1  0   0.434  -2.9338  -1.2097   0.2029
 O8Z  H9   H  HCR6  0   0.334  -0.0580   0.8166  -2.3431
 O8Z  H10  H  HCR6  0   0.320  -1.6996  -2.7714  -0.6547
 O8Z  H11  H  HNH1  0   0.442  -6.1465   1.7018  -1.2142
 O8Z  H12  H  HNH2  0   0.431   7.5425   1.6839  -1.4276
 O8Z  H13  H  HNH2  0   0.436   6.4782   0.6435  -2.2383
 O8Z  H14  H  HCR6  0   0.351   9.5651   0.6127  -0.2987
 O8Z  H15  H  HCR6  0   0.321  11.3958   2.1725   0.2221
 O8Z  H16  H  HCR6  0   0.308  11.1448   3.8237   2.0493
 O8Z  H17  H  HCR6  0   0.367   0.5132  -3.7951  -0.6892
 O8Z  H18  H  HCH1  0   0.363  -5.0562  -0.1616  -1.4729
 O8Z  H19  H  HCH2  0   0.273  -6.4221   3.5671   0.6519
 O8Z  H20  H  HCH2  0   0.259  -4.7974   3.9520   0.1017
 O8Z  H21  H  HCH2  0   0.231  -5.6051   4.2968  -2.2016
 O8Z  H22  H  HCH2  0   0.247  -7.2047   3.7197  -1.7629
 O8Z  H23  H  HCH1  0   0.236  -7.5258   5.6321  -0.2501
 O8Z  H24  H  HCH3  0   0.236  -5.9369   7.5704  -0.3432
 O8Z  H25  H  HCH3  0   0.246  -5.1984   6.1626   0.4023
 O8Z  H26  H  HCH3  0   0.198  -4.8027   6.5835  -1.2639
 O8Z  H27  H  HCH3  0   0.213  -8.2736   5.7636  -2.6147
 O8Z  H28  H  HCH3  0   0.215  -7.7804   7.3498  -2.0276
 O8Z  H29  H  HCH3  0   0.210  -6.7100   6.4302  -3.0850
 O8Z  H30  H  HCH2  0   0.217  -4.9092  -0.9115   1.4738
 O8Z  H31  H  HCH2  0   0.231  -6.3708  -0.4005   0.6599
 O8Z  H32  H  HCH2  0   0.225  -6.1851  -2.2811  -0.9493
 O8Z  H33  H  HCH2  0   0.222  -4.7409  -2.8617  -0.1510
 O8Z  H34  H  HCH1  0   0.198  -7.4697  -2.6090   1.1743
 O8Z  H35  H  HCH2  0   0.218  -7.4575  -4.3048  -0.6138
 O8Z  H36  H  HCH2  0   0.202  -6.0103  -5.0341   0.0538
 O8Z  H37  H  HCH2  0   0.202  -8.7361  -4.8717   1.4250
 O8Z  H38  H  HCH2  0   0.219  -8.0073  -6.3162   0.7517
 O8Z  H39  H  HCH2  0   0.218  -7.7215  -6.1973   3.2378
 O8Z  H40  H  HCH2  0   0.205  -6.1771  -6.2141   2.4097
 O8Z  H41  H  HCH2  0   0.204  -7.6050  -3.7531   3.5161
 O8Z  H42  H  HCH2  0   0.218  -6.1540  -4.4837   4.1714
 O8Z  H43  H  HCH2  0   0.207  -4.8879  -3.9126   2.1253
 O8Z  H44  H  HCH2  0   0.224  -5.6199  -2.4781   2.8160

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
 O8Z  C28  C29  single    1.525  0.020  1.525
 O8Z  C28  C27  single    1.530  0.020  1.530
 O8Z  C29  C30  single    1.525  0.020  1.525
 O8Z  C26  C25  single    1.525  0.020  1.525
 O8Z  C26  C27  single    1.527  0.020  1.527
 O8Z  C30  C31  single    1.525  0.020  1.525
 O8Z  C25  C18  single    1.530  0.020  1.530
 O8Z  C27  C32  single    1.530  0.020  1.530
 O8Z  O    C19  double    1.222  0.020  1.222
 O8Z  C32  C31  single    1.524  0.020  1.524
 O8Z  C19  C18  single    1.530  0.020  1.530
 O8Z  C19  N4   single    1.338  0.020  1.338
 O8Z  C18  N3   single    1.440  0.020  1.440
 O8Z  N3   C17  single    1.345  0.020  1.345
 O8Z  C21  C20  single    1.522  0.020  1.522
 O8Z  C21  C22  single    1.529  0.020  1.529
 O8Z  N4   C20  single    1.448  0.020  1.448
 O8Z  C22  C24  single    1.526  0.020  1.526
 O8Z  C22  C23  single    1.525  0.020  1.525
 O8Z  C17  O1   double    1.223  0.020  1.223
 O8Z  C17  C14  single    1.492  0.020  1.492
 O8Z  C15  C14  aromatic  1.391  0.020  1.391
 O8Z  C15  C16  aromatic  1.388  0.020  1.388
 O8Z  C14  C13  aromatic  1.395  0.020  1.395
 O8Z  C16  C11  aromatic  1.389  0.020  1.389
 O8Z  C13  C12  aromatic  1.383  0.020  1.383
 O8Z  C11  C12  aromatic  1.395  0.020  1.395
 O8Z  C11  C10  single    1.509  0.020  1.509
 O8Z  C10  N2   single    1.444  0.020  1.444
 O8Z  N2   C9   single    1.349  0.020  1.349
 O8Z  C9   O2   double    1.233  0.020  1.233
 O8Z  C9   C8   single    1.457  0.020  1.457
 O8Z  C6   C8   aromatic  1.414  0.020  1.414
 O8Z  C6   N1   aromatic  1.304  0.020  1.304
 O8Z  C8   C7   aromatic  1.396  0.020  1.396
 O8Z  N1   N    aromatic  1.358  0.020  1.358
 O8Z  C7   N    aromatic  1.352  0.020  1.352
 O8Z  C7   N5   single    1.353  0.020  1.353
 O8Z  N    C3   single    1.411  0.020  1.411
 O8Z  C4   C3   aromatic  1.390  0.020  1.390
 O8Z  C4   C5   aromatic  1.386  0.020  1.386
 O8Z  C3   C2   aromatic  1.390  0.020  1.390
 O8Z  C5   C    aromatic  1.389  0.020  1.389
 O8Z  C2   C1   aromatic  1.388  0.020  1.388
 O8Z  C    C1   aromatic  1.388  0.020  1.388
 O8Z  C4   H1   single    0.930  0.020  1.080
 O8Z  C5   H2   single    0.930  0.020  1.080
 O8Z  C6   H3   single    0.930  0.020  1.080
 O8Z  N2   H4   single    0.860  0.020  1.020
 O8Z  C10  H5   single    0.970  0.020  1.090
 O8Z  C10  H6   single    0.970  0.020  1.090
 O8Z  C12  H7   single    0.930  0.020  1.080
 O8Z  N3   H8   single    0.860  0.020  1.020
 O8Z  C13  H9   single    0.930  0.020  1.080
 O8Z  C15  H10  single    0.930  0.020  1.080
 O8Z  N4   H11  single    0.860  0.020  1.020
 O8Z  N5   H12  single    0.890  0.020  1.040
 O8Z  N5   H13  single    0.890  0.020  1.040
 O8Z  C2   H14  single    0.930  0.020  1.080
 O8Z  C1   H15  single    0.930  0.020  1.080
 O8Z  C    H16  single    0.930  0.020  1.080
 O8Z  C16  H17  single    0.930  0.020  1.080
 O8Z  C18  H18  single    0.970  0.020  1.090
 O8Z  C20  H19  single    0.970  0.020  1.090
 O8Z  C20  H20  single    0.970  0.020  1.090
 O8Z  C21  H21  single    0.970  0.020  1.090
 O8Z  C21  H22  single    0.970  0.020  1.090
 O8Z  C22  H23  single    0.970  0.020  1.090
 O8Z  C24  H24  single    0.970  0.020  1.090
 O8Z  C24  H25  single    0.970  0.020  1.090
 O8Z  C24  H26  single    0.970  0.020  1.090
 O8Z  C23  H27  single    0.970  0.020  1.090
 O8Z  C23  H28  single    0.970  0.020  1.090
 O8Z  C23  H29  single    0.970  0.020  1.090
 O8Z  C25  H30  single    0.970  0.020  1.090
 O8Z  C25  H31  single    0.970  0.020  1.090
 O8Z  C26  H32  single    0.970  0.020  1.090
 O8Z  C26  H33  single    0.970  0.020  1.090
 O8Z  C27  H34  single    0.970  0.020  1.090
 O8Z  C32  H35  single    0.970  0.020  1.090
 O8Z  C32  H36  single    0.970  0.020  1.090
 O8Z  C31  H37  single    0.970  0.020  1.090
 O8Z  C31  H38  single    0.970  0.020  1.090
 O8Z  C30  H39  single    0.970  0.020  1.090
 O8Z  C30  H40  single    0.970  0.020  1.090
 O8Z  C29  H41  single    0.970  0.020  1.090
 O8Z  C29  H42  single    0.970  0.020  1.090
 O8Z  C28  H43  single    0.970  0.020  1.090
 O8Z  C28  H44  single    0.970  0.020  1.090

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
 O8Z  H1   C4   C3   119.97  3.000
 O8Z  H1   C4   C5   120.53  3.000
 O8Z  C3   C4   C5   119.49  3.000
 O8Z  H2   C5   C    120.09  3.000
 O8Z  H2   C5   C4   119.53  3.000
 O8Z  C    C5   C4   120.37  3.000
 O8Z  H3   C6   C8   128.36  3.000
 O8Z  H3   C6   N1   119.31  3.000
 O8Z  C8   C6   N1   112.33  3.000
 O8Z  N    N1   C6   105.17  3.000
 O8Z  N    C7   N5   123.65  3.000
 O8Z  N5   C7   C8   130.22  3.000
 O8Z  N    C7   C8   106.11  3.000
 O8Z  C9   C8   C7   124.70  3.000
 O8Z  C7   C8   C6   103.99  3.000
 O8Z  C9   C8   C6   131.29  3.000
 O8Z  H4   N2   C10  116.70  3.000
 O8Z  H4   N2   C9   119.35  3.000
 O8Z  C10  N2   C9   123.89  3.000
 O8Z  O2   C9   N2   122.26  3.000
 O8Z  O2   C9   C8   121.34  3.000
 O8Z  N2   C9   C8   116.39  3.000
 O8Z  H6   C10  H5   106.99  3.000
 O8Z  H6   C10  C11  109.58  3.000
 O8Z  H5   C10  C11  110.13  3.000
 O8Z  H6   C10  N2   108.46  3.000
 O8Z  H5   C10  N2   108.49  3.000
 O8Z  C11  C10  N2   113.00  3.000
 O8Z  C16  C11  C12  118.72  3.000
 O8Z  C12  C11  C10  120.83  3.000
 O8Z  C16  C11  C10  120.45  3.000
 O8Z  H7   C12  C13  119.52  3.000
 O8Z  H7   C12  C11  119.84  3.000
 O8Z  C13  C12  C11  120.64  3.000
 O8Z  H8   N3   C18  117.62  3.000
 O8Z  H8   N3   C17  119.17  3.000
 O8Z  C18  N3   C17  121.59  3.000
 O8Z  H9   C13  C14  119.79  3.000
 O8Z  H9   C13  C12  119.70  3.000
 O8Z  C14  C13  C12  120.51  3.000
 O8Z  C17  C14  C15  122.24  3.000
 O8Z  C15  C14  C13  118.97  3.000
 O8Z  C17  C14  C13  118.77  3.000
 O8Z  H10  C15  C16  118.63  3.000
 O8Z  H10  C15  C14  121.03  3.000
 O8Z  C16  C15  C14  120.31  3.000
 O8Z  H11  N4   C20  117.14  3.000
 O8Z  H11  N4   C19  118.16  3.000
 O8Z  C20  N4   C19  124.61  3.000
 O8Z  H13  N5   H12  114.37  3.000
 O8Z  H13  N5   C7   114.05  3.000
 O8Z  H12  N5   C7   117.80  3.000
 O8Z  C3   N    C7   127.95  3.000
 O8Z  C3   N    N1   119.62  3.000
 O8Z  C7   N    N1   112.39  3.000
 O8Z  C2   C3   N    120.24  3.000
 O8Z  C2   C3   C4   120.53  3.000
 O8Z  N    C3   C4   119.22  3.000
 O8Z  H14  C2   C1   120.03  3.000
 O8Z  H14  C2   C3   120.49  3.000
 O8Z  C1   C2   C3   119.48  3.000
 O8Z  H15  C1   C    120.23  3.000
 O8Z  H15  C1   C2   119.41  3.000
 O8Z  C    C1   C2   120.35  3.000
 O8Z  H16  C    C1   120.13  3.000
 O8Z  H16  C    C5   120.10  3.000
 O8Z  C1   C    C5   119.77  3.000
 O8Z  H17  C16  C15  119.39  3.000
 O8Z  H17  C16  C11  119.77  3.000
 O8Z  C15  C16  C11  120.85  3.000
 O8Z  O1   C17  C14  121.85  3.000
 O8Z  C14  C17  N3   116.09  3.000
 O8Z  O1   C17  N3   122.05  3.000
 O8Z  H18  C18  C25  108.61  3.000
 O8Z  H18  C18  C19  109.30  3.000
 O8Z  C25  C18  C19  109.61  3.000
 O8Z  H18  C18  N3   108.77  3.000
 O8Z  C19  C18  N3   110.92  3.000
 O8Z  C25  C18  N3   109.59  3.000
 O8Z  O    C19  C18  121.61  3.000
 O8Z  C18  C19  N4   114.14  3.000
 O8Z  O    C19  N4   124.20  3.000
 O8Z  H20  C20  H19  107.11  3.000
 O8Z  H20  C20  C21  110.76  3.000
 O8Z  H19  C20  C21  109.91  3.000
 O8Z  H20  C20  N4   108.27  3.000
 O8Z  H19  C20  N4   110.22  3.000
 O8Z  C21  C20  N4   110.51  3.000
 O8Z  H22  C21  H21  106.56  3.000
 O8Z  H22  C21  C22  108.55  3.000
 O8Z  H21  C21  C22  109.49  3.000
 O8Z  H22  C21  C20  108.94  3.000
 O8Z  H21  C21  C20  109.30  3.000
 O8Z  C22  C21  C20  113.75  3.000
 O8Z  H23  C22  C23  107.96  3.000
 O8Z  H23  C22  C24  108.12  3.000
 O8Z  C23  C22  C24  110.66  3.000
 O8Z  H23  C22  C21  107.78  3.000
 O8Z  C23  C22  C21  109.95  3.000
 O8Z  C24  C22  C21  112.22  3.000
 O8Z  H26  C24  H25  107.69  3.000
 O8Z  H26  C24  H24  107.62  3.000
 O8Z  H25  C24  H24  107.15  3.000
 O8Z  H26  C24  C22  110.94  3.000
 O8Z  H25  C24  C22  112.34  3.000
 O8Z  H24  C24  C22  110.88  3.000
 O8Z  H29  C23  H28  107.70  3.000
 O8Z  H29  C23  H27  107.69  3.000
 O8Z  H28  C23  H27  107.64  3.000
 O8Z  H29  C23  C22  110.97  3.000
 O8Z  H28  C23  C22  111.32  3.000
 O8Z  H27  C23  C22  111.35  3.000
 O8Z  H31  C25  H30  106.24  3.000
 O8Z  H31  C25  C26  109.21  3.000
 O8Z  H30  C25  C26  111.24  3.000
 O8Z  H31  C25  C18  108.50  3.000
 O8Z  H30  C25  C18  108.66  3.000
 O8Z  C26  C25  C18  112.75  3.000
 O8Z  H33  C26  H32  105.95  3.000
 O8Z  H33  C26  C27  108.80  3.000
 O8Z  H32  C26  C27  108.93  3.000
 O8Z  H33  C26  C25  110.34  3.000
 O8Z  H32  C26  C25  108.34  3.000
 O8Z  C27  C26  C25  114.16  3.000
 O8Z  H34  C27  C28  107.96  3.000
 O8Z  H34  C27  C32  107.80  3.000
 O8Z  C28  C27  C32  109.97  3.000
 O8Z  H34  C27  C26  108.07  3.000
 O8Z  C32  C27  C26  110.37  3.000
 O8Z  C28  C27  C26  112.51  3.000
 O8Z  H36  C32  H35  106.24  3.000
 O8Z  H36  C32  C31  109.44  3.000
 O8Z  H35  C32  C31  110.23  3.000
 O8Z  H36  C32  C27  108.78  3.000
 O8Z  H35  C32  C27  109.62  3.000
 O8Z  C31  C32  C27  112.34  3.000
 O8Z  H38  C31  H37  106.39  3.000
 O8Z  H38  C31  C30  110.43  3.000
 O8Z  H37  C31  C30  109.14  3.000
 O8Z  H38  C31  C32  110.15  3.000
 O8Z  H37  C31  C32  109.26  3.000
 O8Z  C30  C31  C32  111.33  3.000
 O8Z  H40  C30  H39  106.39  3.000
 O8Z  H40  C30  C29  109.43  3.000
 O8Z  H39  C30  C29  110.23  3.000
 O8Z  H40  C30  C31  109.45  3.000
 O8Z  H39  C30  C31  110.29  3.000
 O8Z  C29  C30  C31  110.94  3.000
 O8Z  H42  C29  H41  106.33  3.000
 O8Z  H42  C29  C28  109.99  3.000
 O8Z  H41  C29  C28  109.20  3.000
 O8Z  H42  C29  C30  110.32  3.000
 O8Z  H41  C29  C30  109.15  3.000
 O8Z  C28  C29  C30  111.69  3.000
 O8Z  H44  C28  H43  106.27  3.000
 O8Z  H44  C28  C29  109.52  3.000
 O8Z  H43  C28  C29  109.54  3.000
 O8Z  H44  C28  C27  110.58  3.000
 O8Z  H43  C28  C27  108.65  3.000
 O8Z  C29  C28  C27  112.10  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
 O8Z  CONST_03  C1   C2   C3   C4      0.00   0.0  0
 O8Z  CONST_04  C1   C    C5   C4      0.00   0.0  0
 O8Z  CONST_05  N    C3   C4   C5    180.00   0.0  0
 O8Z  CONST_06  C2   C3   C4   C5      0.00   0.0  0
 O8Z  CONST_07  C2   C1   C    C5      0.00   0.0  0
 O8Z  CONST_08  N    C7   C8   C6      0.00   0.0  0
 O8Z  CONST_09  C7   N    N1   C6      0.00   0.0  0
 O8Z  CONST_10  C3   N    N1   C6    180.00   0.0  0
 O8Z  CONST_11  C7   C8   C6   N1      0.00   0.0  0
 O8Z  CONST_12  C8   C7   N    N1      0.00   0.0  0
 O8Z  CONST_15  N    N1   C6   C8      0.00   0.0  0
 O8Z  CONST_16  C3   N    C7   C8    180.00   0.0  0
 O8Z  CONST_17  C14  C15  C16  C11     0.00   0.0  0
 O8Z  CONST_18  C14  C13  C12  C11     0.00   0.0  0
 O8Z  CONST_19  C15  C14  C13  C12     0.00   0.0  0
 O8Z  CONST_20  C15  C16  C11  C12     0.00   0.0  0
 O8Z  CONST_21  C16  C15  C14  C13     0.00   0.0  0
 O8Z  CONST_22  C16  C11  C12  C13     0.00   0.0  0
 O8Z  CONST_23  C1   C2   C3   N     180.00   0.0  0
 O8Z  CONST_24  C    C5   C4   C3      0.00   0.0  0
 O8Z  CONST_25  C    C1   C2   C3      0.00   0.0  0
 O8Z  CONST_26  N5   C7   C8   C6    180.00   0.0  0
 O8Z  CONST_27  C9   C8   C6   N1    180.00   0.0  0
 O8Z  CONST_28  N5   C7   N    N1    180.00   0.0  0
 O8Z  CONST_29  N    C7   C8   C9    180.00   0.0  0
 O8Z  CONST_30  C15  C16  C11  C10   180.00   0.0  0
 O8Z  CONST_31  C13  C12  C11  C10   180.00   0.0  0
 O8Z  CONST_32  C17  C14  C13  C12   180.00   0.0  0
 O8Z  CONST_33  C3   N    C7   N5      0.00   0.0  0
 O8Z  CONST_34  C17  C14  C15  C16   180.00   0.0  0
 O8Z  CONST_35  H14  C2   C3   C4    180.00   0.0  0
 O8Z  CONST_36  H16  C    C5   C4    180.00   0.0  0
 O8Z  CONST_37  H15  C1   C    C5    180.00   0.0  0
 O8Z  CONST_38  H3   C6   C8   C7    180.00   0.0  0
 O8Z  CONST_39  H10  C15  C16  C11   180.00   0.0  0
 O8Z  CONST_40  H9   C13  C12  C11   180.00   0.0  0
 O8Z  CONST_41  H17  C16  C11  C12   180.00   0.0  0
 O8Z  CONST_42  H7   C12  C13  C14   180.00   0.0  0
 O8Z  CONST_43  H1   C4   C3   N       0.00   0.0  0
 O8Z  CONST_44  H2   C5   C4   C3    180.00   0.0  0
 O8Z  CONST_47  C10  N2   C9   C8    180.00   0.0  0
 O8Z  CONST_48  C18  N3   C17  C14   180.00   0.0  0
 O8Z  CONST_49  H4   N2   C9   C8      0.00   0.0  0
 O8Z  CONST_51  O2   C9   N2   C10     0.00   0.0  0
 O8Z  CONST_52  C18  N3   C17  O1      0.00   0.0  0
 O8Z  CONST_53  C20  N4   C19  C18   180.00   0.0  0
 O8Z  CONST_54  C20  N4   C19  O       0.00   0.0  0
 O8Z  CONST_55  H11  N4   C19  C18     0.00   0.0  0
 O8Z  Var_01    C30  C29  C28  C27    55.28  30.0  1
 O8Z  Var_02    C30  C31  C32  C27   -55.67  30.0  1
 O8Z  Var_03    C29  C30  C31  C32    54.77  30.0  1
 O8Z  Var_04    C28  C29  C30  C31   -54.74  30.0  1
 O8Z  Var_05    N2   C9   C8   C6     -2.02  30.0  2
 O8Z  Var_06    C16  C11  C10  N2   -115.06  30.0  1
 O8Z  Var_07    C15  C14  C17  N3     27.14  30.0  2
 O8Z  Var_08    C11  C10  N2   C9   -100.51  30.0  1
 O8Z  Var_09    C27  C26  C25  C18  -178.64  30.0  2
 O8Z  Var_10    C22  C21  C20  N4    173.17  30.0  1
 O8Z  Var_11    C21  C20  N4   C19   150.26  30.0  3
 O8Z  Var_12    C24  C22  C21  C20    59.60  30.0  3
 O8Z  Var_13    H24  C24  C22  C21   177.06  30.0  3
 O8Z  Var_14    H27  C23  C22  C21    57.43  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 O8Z  chir_01  C18  C25  C19  N3   negativ
 O8Z  chir_02  C27  C28  C26  C32  negativ

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
 O8Z  plan-1  C6   0.020
 O8Z  plan-1  N1   0.020
 O8Z  plan-1  C7   0.020
 O8Z  plan-1  C8   0.020
 O8Z  plan-1  C9   0.020
 O8Z  plan-1  N5   0.020
 O8Z  plan-1  N    0.020
 O8Z  plan-1  C3   0.020
 O8Z  plan-1  H3   0.020
 O8Z  plan-2  C4   0.020
 O8Z  plan-2  C5   0.020
 O8Z  plan-2  N    0.020
 O8Z  plan-2  C3   0.020
 O8Z  plan-2  C2   0.020
 O8Z  plan-2  C1   0.020
 O8Z  plan-2  C    0.020
 O8Z  plan-2  H1   0.020
 O8Z  plan-2  H2   0.020
 O8Z  plan-2  H14  0.020
 O8Z  plan-2  H15  0.020
 O8Z  plan-2  H16  0.020
 O8Z  plan-3  C10  0.020
 O8Z  plan-3  C11  0.020
 O8Z  plan-3  C12  0.020
 O8Z  plan-3  C13  0.020
 O8Z  plan-3  C14  0.020
 O8Z  plan-3  C15  0.020
 O8Z  plan-3  C16  0.020
 O8Z  plan-3  C17  0.020
 O8Z  plan-3  H7   0.020
 O8Z  plan-3  H9   0.020
 O8Z  plan-3  H10  0.020
 O8Z  plan-3  H17  0.020
 O8Z  plan-4  C8   0.020
 O8Z  plan-4  N2   0.020
 O8Z  plan-4  C9   0.020
 O8Z  plan-4  C10  0.020
 O8Z  plan-4  O2   0.020
 O8Z  plan-4  H4   0.020
 O8Z  plan-5  N3   0.020
 O8Z  plan-5  C14  0.020
 O8Z  plan-5  C17  0.020
 O8Z  plan-5  O1   0.020
 O8Z  plan-5  C18  0.020
 O8Z  plan-5  H8   0.020
 O8Z  plan-6  N4   0.020
 O8Z  plan-6  C18  0.020
 O8Z  plan-6  C19  0.020
 O8Z  plan-6  O    0.020
 O8Z  plan-6  C20  0.020
 O8Z  plan-6  H11  0.020
 O8Z  plan-7  C7   0.020
 O8Z  plan-7  N5   0.020
 O8Z  plan-7  H12  0.020
 O8Z  plan-7  H13  0.020

