# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 15 19:25:27 2020
#   Inital geometry file: a 212 line input string
#   Ligand name: 5-azanyl-~{N}-[[4-[[(2~{S})-1-[2-(4-chlorophenyl)ethylamino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[C@@H](CCC3CCCCC3)C(=O)NCCc4ccc(Cl)cc4)c5ccccc5
#
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
 O8Q  O8Q  5-azanyl-~{N}-[[4-[[(2~{S})-1-[2-(4-chlorophenyl)ethylamino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide  ligand  87  46  .  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_O8Q
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
 O8Q  C4   C   CR16  0  -0.277   -9.2351  -4.1021  -0.0496
 O8Q  C5   C   CR16  0  -0.253  -10.1478  -4.9543  -0.6512
 O8Q  C6   C   CR15  0  -0.063   -7.2411  -1.1900   2.0498
 O8Q  N1   N   N     0  -0.286   -8.1033  -2.1236   1.7595
 O8Q  C7   C   CR5   0   0.608   -7.8576  -0.7913  -0.0397
 O8Q  C8   C   CR5   0  -0.333   -7.0259  -0.3028   0.9697
 O8Q  N2   N   NH1   0  -0.668   -5.4120   1.1744   1.9233
 O8Q  C9   C   C     0   0.542   -6.1318   0.8375   0.8322
 O8Q  C10  C   CH2   0  -0.330   -4.4655   2.2557   1.9208
 O8Q  C11  C   CR6   0   0.086   -3.1271   1.9356   1.2963
 O8Q  C12  C   CR16  0  -0.282   -2.7528   0.6445   0.9433
 O8Q  N3   N   NH1   0  -0.649    1.7507   1.9212  -0.0408
 O8Q  C13  C   CR16  0  -0.256   -1.5059   0.3966   0.3898
 O8Q  C14  C   CR6   0  -0.051   -0.5948   1.4308   0.2028
 O8Q  C15  C   CR16  0  -0.276   -0.9685   2.7278   0.5526
 O8Q  N4   N   NH1   0  -0.641    4.3924  -0.2986  -0.9448
 O8Q  O2   O   O     0  -0.508   -6.0325   1.4632  -0.2235
 O8Q  N5   N   NH2   0  -0.847   -8.0801  -0.3252  -1.2898
 O8Q  N    N   NR5   0  -0.452   -8.4887  -1.8674   0.4824
 O8Q  C3   C   CR6   0   0.314   -9.4111  -2.7266  -0.1515
 O8Q  C2   C   CR16  0  -0.293  -10.4934  -2.2036  -0.8495
 O8Q  C1   C   CR16  0  -0.250  -11.3913  -3.0665  -1.4628
 O8Q  C    C   CR16  0  -0.253  -11.2241  -4.4405  -1.3643
 O8Q  C16  C   CR16  0  -0.277   -2.2224   2.9734   1.0846
 O8Q  C17  C   C     0   0.538    0.7332   1.1148  -0.3950
 O8Q  O1   O   O     0  -0.483    0.8875   0.1787  -1.1674
 O8Q  C18  C   CH1   0  -0.186    3.0889   1.6901  -0.5222
 O8Q  C28  C   CH2   0  -0.471    4.0247   2.7754   0.0138
 O8Q  C29  C   CH2   0  -0.409    3.6986   4.1695  -0.5127
 O8Q  C30  C   CH1   0  -0.225    4.6426   5.2563   0.0012
 O8Q  C35  C   CH2   0  -0.414    4.4486   6.5550  -0.7830
 O8Q  C34  C   CH2   0  -0.432    5.3654   7.6690  -0.2880
 O8Q  C33  C   CH2   0  -0.428    5.1801   7.9166   1.2047
 O8Q  C32  C   CH2   0  -0.427    5.3835   6.6315   1.9995
 O8Q  C31  C   CH2   0  -0.423    4.4681   5.5182   1.4984
 O8Q  C19  C   C     0   0.559    3.6005   0.3239  -0.0625
 O8Q  O    O   O     0  -0.495    3.3585  -0.1067   1.0540
 O8Q  C20  C   CH2   0  -0.237    5.0638  -1.5499  -0.6714
 O8Q  C21  C   CH2   0  -0.555    6.2618  -1.7225  -1.6016
 O8Q  C22  C   CR6   0   0.132    6.9831  -3.0088  -1.3164
 O8Q  C24  C   CR16  0  -0.311    6.6122  -4.1912  -1.9506
 O8Q  C25  C   CR16  0  -0.196    7.2466  -5.3917  -1.6660
 O8Q  C26  C   CR6   0  -0.057    8.2675  -5.4066  -0.7288
 O8Q  CL   CL  CL    0  -0.134    9.0741  -6.8998  -0.3675
 O8Q  C27  C   CR16  0  -0.196    8.6582  -4.2463  -0.0793
 O8Q  C23  C   CR16  0  -0.309    8.0108  -3.0564  -0.3782
 O8Q  H1   H   HCR6  0   0.272   -8.3903  -4.4999   0.4962
 O8Q  H2   H   HCR6  0   0.266  -10.0107  -6.0244  -0.5691
 O8Q  H3   H   HCR5  0   0.265   -6.7907  -1.1732   3.0319
 O8Q  H4   H   HNH1  0   0.406   -5.4968   0.6327   2.7664
 O8Q  H5   H   HCH2  0   0.264   -4.8954   3.1241   1.4180
 O8Q  H6   H   HCH2  0   0.282   -4.3092   2.5512   2.9594
 O8Q  H7   H   HCR6  0   0.247   -3.4347  -0.1818   1.0970
 O8Q  H8   H   HNH1  0   0.406    1.6379   2.5287   0.7550
 O8Q  H9   H   HCR6  0   0.259   -1.2360  -0.6144   0.1145
 O8Q  H10  H   HCR6  0   0.257   -0.3007   3.5638   0.3855
 O8Q  H11  H   HNH1  0   0.402    4.4475   0.0668  -1.8823
 O8Q  H12  H   HNH2  0   0.404   -7.3973   0.3443  -1.6091
 O8Q  H13  H   HNH2  0   0.403   -8.3743  -0.9863  -1.9924
 O8Q  H14  H   HCR6  0   0.282  -10.6483  -1.1341  -0.9045
 O8Q  H15  H   HCR6  0   0.267  -12.2334  -2.6579  -2.0052
 O8Q  H16  H   HCR6  0   0.264  -11.9314  -5.1086  -1.8373
 O8Q  H17  H   HCR6  0   0.258   -2.5038   3.9900   1.3330
 O8Q  H18  H   HCH1  0   0.268    3.0882   1.7346  -1.6165
 O8Q  H19  H   HCH2  0   0.244    3.9945   2.7480   1.1069
 O8Q  H20  H   HCH2  0   0.253    5.0471   2.5177  -0.2731
 O8Q  H21  H   HCH2  0   0.227    3.7439   4.1446  -1.6067
 O8Q  H22  H   HCH2  0   0.214    2.6696   4.4475  -0.2585
 O8Q  H23  H   HCH1  0   0.206    5.6756   4.9195  -0.1676
 O8Q  H24  H   HCH2  0   0.223    4.6238   6.3723  -1.8474
 O8Q  H25  H   HCH2  0   0.204    3.4037   6.8769  -0.6913
 O8Q  H26  H   HCH2  0   0.207    6.4072   7.3902  -0.4807
 O8Q  H27  H   HCH2  0   0.224    5.1789   8.5860  -0.8527
 O8Q  H28  H   HCH2  0   0.224    5.8669   8.6931   1.5511
 O8Q  H29  H   HCH2  0   0.206    4.1669   8.2933   1.3849
 O8Q  H30  H   HCH2  0   0.207    6.4275   6.3105   1.9112
 O8Q  H31  H   HCH2  0   0.224    5.2037   6.8100   3.0628
 O8Q  H32  H   HCH2  0   0.204    3.4238   5.7985   1.6847
 O8Q  H33  H   HCH2  0   0.228    4.6506   4.6072   2.0738
 O8Q  H34  H   HCH2  0   0.247    5.3986  -1.5529   0.3666
 O8Q  H35  H   HCH2  0   0.241    4.3778  -2.3949  -0.7901
 O8Q  H36  H   HCH2  0   0.259    5.9206  -1.7108  -2.6403
 O8Q  H37  H   HCH2  0   0.261    6.9393  -0.8751  -1.4771
 O8Q  H38  H   HCR6  0   0.261    5.8163  -4.1797  -2.6854
 O8Q  H39  H   HCR6  0   0.278    6.9502  -6.3001  -2.1729
 O8Q  H40  H   HCR6  0   0.279    9.4581  -4.2655   0.6483
 O8Q  H41  H   HCR6  0   0.261    8.3199  -2.1503   0.1292

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
 O8Q  C32  C33  single    1.525  0.020  1.525
 O8Q  C32  C31  single    1.526  0.020  1.526
 O8Q  C33  C34  single    1.524  0.020  1.524
 O8Q  C31  C30  single    1.530  0.020  1.530
 O8Q  C34  C35  single    1.525  0.020  1.525
 O8Q  C27  C23  aromatic  1.387  0.020  1.387
 O8Q  C27  C26  aromatic  1.386  0.020  1.386
 O8Q  C23  C22  aromatic  1.392  0.020  1.392
 O8Q  C30  C35  single    1.530  0.020  1.530
 O8Q  C30  C29  single    1.528  0.020  1.528
 O8Q  CL   C26  single    1.735  0.020  1.735
 O8Q  C26  C25  aromatic  1.386  0.020  1.386
 O8Q  C22  C21  single    1.502  0.020  1.502
 O8Q  C22  C24  aromatic  1.392  0.020  1.392
 O8Q  C21  C20  single    1.527  0.020  1.527
 O8Q  C29  C28  single    1.525  0.020  1.525
 O8Q  C25  C24  aromatic  1.387  0.020  1.387
 O8Q  N4   C20  single    1.446  0.020  1.446
 O8Q  N4   C19  single    1.339  0.020  1.339
 O8Q  C19  O    double    1.221  0.020  1.221
 O8Q  C19  C18  single    1.530  0.020  1.530
 O8Q  C28  C18  single    1.530  0.020  1.530
 O8Q  C18  N3   single    1.441  0.020  1.441
 O8Q  O1   C17  double    1.223  0.020  1.223
 O8Q  N3   C17  single    1.346  0.020  1.346
 O8Q  C17  C14  single    1.490  0.020  1.490
 O8Q  C13  C14  aromatic  1.391  0.020  1.391
 O8Q  C13  C12  aromatic  1.387  0.020  1.387
 O8Q  C14  C15  aromatic  1.394  0.020  1.394
 O8Q  C12  C11  aromatic  1.390  0.020  1.390
 O8Q  C5   C4   aromatic  1.386  0.020  1.386
 O8Q  C5   C    aromatic  1.389  0.020  1.389
 O8Q  C15  C16  aromatic  1.384  0.020  1.384
 O8Q  C4   C3   aromatic  1.391  0.020  1.391
 O8Q  C    C1   aromatic  1.388  0.020  1.388
 O8Q  C16  C11  aromatic  1.393  0.020  1.393
 O8Q  C11  C10  single    1.511  0.020  1.511
 O8Q  C3   N    single    1.411  0.020  1.411
 O8Q  C3   C2   aromatic  1.390  0.020  1.390
 O8Q  N    N1   aromatic  1.358  0.020  1.358
 O8Q  N    C7   aromatic  1.352  0.020  1.352
 O8Q  N1   C6   aromatic  1.304  0.020  1.304
 O8Q  C7   N5   single    1.353  0.020  1.353
 O8Q  C7   C8   aromatic  1.396  0.020  1.396
 O8Q  C6   C8   aromatic  1.414  0.020  1.414
 O8Q  C8   C9   single    1.456  0.020  1.456
 O8Q  O2   C9   double    1.231  0.020  1.231
 O8Q  C9   N2   single    1.350  0.020  1.350
 O8Q  C1   C2   aromatic  1.388  0.020  1.388
 O8Q  N2   C10  single    1.437  0.020  1.437
 O8Q  C4   H1   single    0.930  0.020  1.080
 O8Q  C5   H2   single    0.930  0.020  1.080
 O8Q  C6   H3   single    0.930  0.020  1.080
 O8Q  N2   H4   single    0.860  0.020  1.020
 O8Q  C10  H5   single    0.970  0.020  1.090
 O8Q  C10  H6   single    0.970  0.020  1.090
 O8Q  C12  H7   single    0.930  0.020  1.080
 O8Q  N3   H8   single    0.860  0.020  1.020
 O8Q  C13  H9   single    0.930  0.020  1.080
 O8Q  C15  H10  single    0.930  0.020  1.080
 O8Q  N4   H11  single    0.860  0.020  1.020
 O8Q  N5   H12  single    0.890  0.020  1.040
 O8Q  N5   H13  single    0.890  0.020  1.040
 O8Q  C2   H14  single    0.930  0.020  1.080
 O8Q  C1   H15  single    0.930  0.020  1.080
 O8Q  C    H16  single    0.930  0.020  1.080
 O8Q  C16  H17  single    0.930  0.020  1.080
 O8Q  C18  H18  single    0.970  0.020  1.090
 O8Q  C28  H19  single    0.970  0.020  1.090
 O8Q  C28  H20  single    0.970  0.020  1.090
 O8Q  C29  H21  single    0.970  0.020  1.090
 O8Q  C29  H22  single    0.970  0.020  1.090
 O8Q  C30  H23  single    0.970  0.020  1.090
 O8Q  C35  H24  single    0.970  0.020  1.090
 O8Q  C35  H25  single    0.970  0.020  1.090
 O8Q  C34  H26  single    0.970  0.020  1.090
 O8Q  C34  H27  single    0.970  0.020  1.090
 O8Q  C33  H28  single    0.970  0.020  1.090
 O8Q  C33  H29  single    0.970  0.020  1.090
 O8Q  C32  H30  single    0.970  0.020  1.090
 O8Q  C32  H31  single    0.970  0.020  1.090
 O8Q  C31  H32  single    0.970  0.020  1.090
 O8Q  C31  H33  single    0.970  0.020  1.090
 O8Q  C20  H34  single    0.970  0.020  1.090
 O8Q  C20  H35  single    0.970  0.020  1.090
 O8Q  C21  H36  single    0.970  0.020  1.090
 O8Q  C21  H37  single    0.970  0.020  1.090
 O8Q  C24  H38  single    0.930  0.020  1.080
 O8Q  C25  H39  single    0.930  0.020  1.080
 O8Q  C27  H40  single    0.930  0.020  1.080
 O8Q  C23  H41  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
 O8Q  H1   C4   C3   119.98  3.000
 O8Q  H1   C4   C5   120.48  3.000
 O8Q  C3   C4   C5   119.54  3.000
 O8Q  H2   C5   C    120.19  3.000
 O8Q  H2   C5   C4   119.45  3.000
 O8Q  C    C5   C4   120.36  3.000
 O8Q  H3   C6   C8   128.39  3.000
 O8Q  H3   C6   N1   119.29  3.000
 O8Q  C8   C6   N1   112.32  3.000
 O8Q  N    N1   C6   105.18  3.000
 O8Q  N    C7   N5   123.66  3.000
 O8Q  N5   C7   C8   130.21  3.000
 O8Q  N    C7   C8   106.10  3.000
 O8Q  C9   C8   C7   124.87  3.000
 O8Q  C9   C8   C6   131.08  3.000
 O8Q  C7   C8   C6   104.01  3.000
 O8Q  H4   N2   C10  117.53  3.000
 O8Q  H4   N2   C9   119.89  3.000
 O8Q  C10  N2   C9   122.52  3.000
 O8Q  O2   C9   N2   121.55  3.000
 O8Q  N2   C9   C8   116.53  3.000
 O8Q  O2   C9   C8   121.92  3.000
 O8Q  H6   C10  H5   106.23  3.000
 O8Q  H6   C10  C11  108.90  3.000
 O8Q  H5   C10  C11  109.08  3.000
 O8Q  H6   C10  N2   107.25  3.000
 O8Q  H5   C10  N2   109.88  3.000
 O8Q  C11  C10  N2   115.13  3.000
 O8Q  C16  C11  C12  118.60  3.000
 O8Q  C16  C11  C10  118.70  3.000
 O8Q  C12  C11  C10  122.70  3.000
 O8Q  H7   C12  C13  119.13  3.000
 O8Q  H7   C12  C11  120.24  3.000
 O8Q  C13  C12  C11  120.64  3.000
 O8Q  H8   N3   C18  117.68  3.000
 O8Q  H8   N3   C17  118.98  3.000
 O8Q  C18  N3   C17  121.21  3.000
 O8Q  H9   C13  C14  119.81  3.000
 O8Q  H9   C13  C12  119.54  3.000
 O8Q  C14  C13  C12  120.65  3.000
 O8Q  C17  C14  C15  122.46  3.000
 O8Q  C15  C14  C13  118.84  3.000
 O8Q  C17  C14  C13  118.69  3.000
 O8Q  H10  C15  C16  118.75  3.000
 O8Q  H10  C15  C14  120.94  3.000
 O8Q  C16  C15  C14  120.29  3.000
 O8Q  H11  N4   C20  117.66  3.000
 O8Q  H11  N4   C19  118.48  3.000
 O8Q  C20  N4   C19  123.52  3.000
 O8Q  H13  N5   H12  114.35  3.000
 O8Q  H13  N5   C7   117.76  3.000
 O8Q  H12  N5   C7   114.21  3.000
 O8Q  C3   N    C7   128.04  3.000
 O8Q  C7   N    N1   112.38  3.000
 O8Q  C3   N    N1   119.53  3.000
 O8Q  C2   C3   N    120.36  3.000
 O8Q  C2   C3   C4   120.50  3.000
 O8Q  N    C3   C4   119.12  3.000
 O8Q  H14  C2   C1   119.95  3.000
 O8Q  H14  C2   C3   120.60  3.000
 O8Q  C1   C2   C3   119.45  3.000
 O8Q  H15  C1   C    120.22  3.000
 O8Q  H15  C1   C2   119.36  3.000
 O8Q  C    C1   C2   120.41  3.000
 O8Q  H16  C    C1   120.11  3.000
 O8Q  H16  C    C5   120.16  3.000
 O8Q  C1   C    C5   119.73  3.000
 O8Q  H17  C16  C15  119.33  3.000
 O8Q  H17  C16  C11  119.70  3.000
 O8Q  C15  C16  C11  120.97  3.000
 O8Q  O1   C17  C14  121.86  3.000
 O8Q  C14  C17  N3   116.18  3.000
 O8Q  O1   C17  N3   121.96  3.000
 O8Q  H18  C18  C19  109.69  3.000
 O8Q  H18  C18  C28  108.76  3.000
 O8Q  C19  C18  C28  108.89  3.000
 O8Q  H18  C18  N3   109.07  3.000
 O8Q  C28  C18  N3   109.71  3.000
 O8Q  C19  C18  N3   110.70  3.000
 O8Q  H20  C28  H19  106.40  3.000
 O8Q  H20  C28  C29  108.96  3.000
 O8Q  H19  C28  C29  111.22  3.000
 O8Q  H20  C28  C18  108.24  3.000
 O8Q  H19  C28  C18  108.39  3.000
 O8Q  C29  C28  C18  113.36  3.000
 O8Q  H22  C29  H21  106.04  3.000
 O8Q  H22  C29  C30  108.76  3.000
 O8Q  H21  C29  C30  109.05  3.000
 O8Q  H22  C29  C28  110.64  3.000
 O8Q  H21  C29  C28  108.37  3.000
 O8Q  C30  C29  C28  113.68  3.000
 O8Q  H23  C30  C31  108.05  3.000
 O8Q  H23  C30  C35  107.49  3.000
 O8Q  C31  C30  C35  109.99  3.000
 O8Q  H23  C30  C29  108.11  3.000
 O8Q  C35  C30  C29  110.67  3.000
 O8Q  C31  C30  C29  112.35  3.000
 O8Q  H25  C35  H24  106.43  3.000
 O8Q  H25  C35  C34  109.33  3.000
 O8Q  H24  C35  C34  109.97  3.000
 O8Q  H25  C35  C30  109.09  3.000
 O8Q  H24  C35  C30  109.67  3.000
 O8Q  C34  C35  C30  112.18  3.000
 O8Q  H27  C34  H26  106.55  3.000
 O8Q  H27  C34  C33  110.42  3.000
 O8Q  H26  C34  C33  109.22  3.000
 O8Q  H27  C34  C35  110.03  3.000
 O8Q  H26  C34  C35  109.18  3.000
 O8Q  C33  C34  C35  111.31  3.000
 O8Q  H29  C33  H28  106.54  3.000
 O8Q  H29  C33  C32  109.11  3.000
 O8Q  H28  C33  C32  110.48  3.000
 O8Q  H29  C33  C34  109.22  3.000
 O8Q  H28  C33  C34  110.44  3.000
 O8Q  C32  C33  C34  110.93  3.000
 O8Q  H31  C32  H30  106.44  3.000
 O8Q  H31  C32  C31  109.87  3.000
 O8Q  H30  C32  C31  109.35  3.000
 O8Q  H31  C32  C33  110.33  3.000
 O8Q  H30  C32  C33  109.39  3.000
 O8Q  C31  C32  C33  111.33  3.000
 O8Q  H33  C31  H32  106.41  3.000
 O8Q  H33  C31  C32  109.58  3.000
 O8Q  H32  C31  C32  109.20  3.000
 O8Q  H33  C31  C30  110.70  3.000
 O8Q  H32  C31  C30  108.57  3.000
 O8Q  C32  C31  C30  112.20  3.000
 O8Q  O    C19  C18  121.57  3.000
 O8Q  C18  C19  N4   114.52  3.000
 O8Q  O    C19  N4   123.77  3.000
 O8Q  H35  C20  H34  107.06  3.000
 O8Q  H35  C20  C21  109.78  3.000
 O8Q  H34  C20  C21  109.80  3.000
 O8Q  H35  C20  N4   110.88  3.000
 O8Q  H34  C20  N4   108.95  3.000
 O8Q  C21  C20  N4   110.31  3.000
 O8Q  H37  C21  H36  107.07  3.000
 O8Q  H37  C21  C22  110.17  3.000
 O8Q  H36  C21  C22  109.85  3.000
 O8Q  H37  C21  C20  109.25  3.000
 O8Q  H36  C21  C20  109.44  3.000
 O8Q  C22  C21  C20  110.98  3.000
 O8Q  C23  C22  C24  118.33  3.000
 O8Q  C24  C22  C21  120.86  3.000
 O8Q  C23  C22  C21  120.78  3.000
 O8Q  H38  C24  C25  118.97  3.000
 O8Q  H38  C24  C22  119.72  3.000
 O8Q  C25  C24  C22  121.31  3.000
 O8Q  H39  C25  C26  120.65  3.000
 O8Q  H39  C25  C24  120.34  3.000
 O8Q  C26  C25  C24  119.00  3.000
 O8Q  C27  C26  CL   119.46  3.000
 O8Q  CL   C26  C25  119.50  3.000
 O8Q  C27  C26  C25  121.04  3.000
 O8Q  H40  C27  C23  120.36  3.000
 O8Q  H40  C27  C26  120.59  3.000
 O8Q  C23  C27  C26  119.05  3.000
 O8Q  H41  C23  C27  118.90  3.000
 O8Q  H41  C23  C22  119.83  3.000
 O8Q  C27  C23  C22  121.27  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
 O8Q  CONST_01  C1   C    C5   C4      0.00   0.0  0
 O8Q  CONST_04  C1   C2   C3   C4      0.00   0.0  0
 O8Q  CONST_05  N    C3   C4   C5    180.00   0.0  0
 O8Q  CONST_06  C2   C3   C4   C5      0.00   0.0  0
 O8Q  CONST_07  C2   C1   C    C5      0.00   0.0  0
 O8Q  CONST_08  C3   N    N1   C6    180.00   0.0  0
 O8Q  CONST_09  C7   N    N1   C6      0.00   0.0  0
 O8Q  CONST_10  N    C7   C8   C6      0.00   0.0  0
 O8Q  CONST_12  C8   C7   N    N1      0.00   0.0  0
 O8Q  CONST_13  C7   C8   C6   N1      0.00   0.0  0
 O8Q  CONST_15  C3   N    C7   C8    180.00   0.0  0
 O8Q  CONST_16  N    N1   C6   C8      0.00   0.0  0
 O8Q  CONST_17  C14  C13  C12  C11     0.00   0.0  0
 O8Q  CONST_18  C14  C15  C16  C11     0.00   0.0  0
 O8Q  CONST_19  C15  C14  C13  C12     0.00   0.0  0
 O8Q  CONST_20  C15  C16  C11  C12     0.00   0.0  0
 O8Q  CONST_21  C16  C15  C14  C13     0.00   0.0  0
 O8Q  CONST_22  C16  C11  C12  C13     0.00   0.0  0
 O8Q  CONST_23  C1   C2   C3   N     180.00   0.0  0
 O8Q  CONST_24  C    C5   C4   C3      0.00   0.0  0
 O8Q  CONST_25  C    C1   C2   C3      0.00   0.0  0
 O8Q  CONST_26  C26  C27  C23  C22     0.00   0.0  0
 O8Q  CONST_27  C26  C25  C24  C22     0.00   0.0  0
 O8Q  CONST_28  C27  C23  C22  C24     0.00   0.0  0
 O8Q  CONST_29  C27  C26  C25  C24     0.00   0.0  0
 O8Q  CONST_30  C23  C27  C26  C25     0.00   0.0  0
 O8Q  CONST_31  C23  C22  C24  C25     0.00   0.0  0
 O8Q  CONST_32  N5   C7   C8   C6    180.00   0.0  0
 O8Q  CONST_33  N5   C7   N    N1    180.00   0.0  0
 O8Q  CONST_34  C9   C8   C6   N1    180.00   0.0  0
 O8Q  CONST_35  N    C7   C8   C9    180.00   0.0  0
 O8Q  CONST_36  C13  C12  C11  C10   180.00   0.0  0
 O8Q  CONST_37  C15  C16  C11  C10   180.00   0.0  0
 O8Q  CONST_38  C17  C14  C13  C12   180.00   0.0  0
 O8Q  CONST_39  C3   N    C7   N5      0.00   0.0  0
 O8Q  CONST_40  C17  C14  C15  C16   180.00   0.0  0
 O8Q  CONST_41  C27  C23  C22  C21   180.00   0.0  0
 O8Q  CONST_42  C25  C24  C22  C21   180.00   0.0  0
 O8Q  CONST_43  CL   C26  C25  C24   180.00   0.0  0
 O8Q  CONST_44  C23  C27  C26  CL    180.00   0.0  0
 O8Q  CONST_45  H16  C    C5   C4    180.00   0.0  0
 O8Q  CONST_46  H14  C2   C3   C4    180.00   0.0  0
 O8Q  CONST_47  H15  C1   C    C5    180.00   0.0  0
 O8Q  CONST_48  H3   C6   C8   C7    180.00   0.0  0
 O8Q  CONST_49  H9   C13  C12  C11   180.00   0.0  0
 O8Q  CONST_50  H10  C15  C16  C11   180.00   0.0  0
 O8Q  CONST_51  H17  C16  C11  C12   180.00   0.0  0
 O8Q  CONST_52  H7   C12  C13  C14   180.00   0.0  0
 O8Q  CONST_53  H1   C4   C3   N       0.00   0.0  0
 O8Q  CONST_54  H2   C5   C4   C3    180.00   0.0  0
 O8Q  CONST_55  H40  C27  C23  C22   180.00   0.0  0
 O8Q  CONST_56  H39  C25  C24  C22   180.00   0.0  0
 O8Q  CONST_57  H41  C23  C22  C24   180.00   0.0  0
 O8Q  CONST_58  H38  C24  C25  C26   180.00   0.0  0
 O8Q  CONST_61  C10  N2   C9   C8    180.00   0.0  0
 O8Q  CONST_62  C18  N3   C17  C14   180.00   0.0  0
 O8Q  CONST_63  H4   N2   C9   C8      0.00   0.0  0
 O8Q  CONST_65  O2   C9   N2   C10     0.00   0.0  0
 O8Q  CONST_66  C18  N3   C17  O1      0.00   0.0  0
 O8Q  CONST_67  C20  N4   C19  C18   180.00   0.0  0
 O8Q  CONST_68  C20  N4   C19  O       0.00   0.0  0
 O8Q  CONST_69  H11  N4   C19  C18     0.00   0.0  0
 O8Q  Var_01    C33  C32  C31  C30    55.54  30.0  1
 O8Q  Var_02    C33  C34  C35  C30   -55.72  30.0  1
 O8Q  Var_03    C32  C33  C34  C35    55.24  30.0  1
 O8Q  Var_04    C31  C32  C33  C34   -55.15  30.0  1
 O8Q  Var_05    O2   C9   C8   C6    176.36  30.0  2
 O8Q  Var_06    C12  C11  C10  N2     -9.87  30.0  3
 O8Q  Var_07    C13  C14  C17  N3   -151.78  30.0  2
 O8Q  Var_08    C23  C22  C21  C20   -89.24  30.0  2
 O8Q  Var_09    C11  C10  N2   C9    -79.21  30.0  3
 O8Q  Var_10    C22  C21  C20  N4    179.14  30.0  1
 O8Q  Var_11    C30  C29  C28  C18  -179.10  30.0  2
 O8Q  Var_12    C21  C20  N4   C19  -158.31  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
 O8Q  chir_01  C18  C19  C28  N3   positiv
 O8Q  chir_02  C30  C29  C35  C31  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
 O8Q  plan-1  C6   0.020
 O8Q  plan-1  N1   0.020
 O8Q  plan-1  C7   0.020
 O8Q  plan-1  C8   0.020
 O8Q  plan-1  C9   0.020
 O8Q  plan-1  N5   0.020
 O8Q  plan-1  N    0.020
 O8Q  plan-1  C3   0.020
 O8Q  plan-1  H3   0.020
 O8Q  plan-2  C8   0.020
 O8Q  plan-2  N2   0.020
 O8Q  plan-2  C9   0.020
 O8Q  plan-2  C10  0.020
 O8Q  plan-2  O2   0.020
 O8Q  plan-2  H4   0.020
 O8Q  plan-3  C4   0.020
 O8Q  plan-3  C5   0.020
 O8Q  plan-3  N    0.020
 O8Q  plan-3  C3   0.020
 O8Q  plan-3  C2   0.020
 O8Q  plan-3  C1   0.020
 O8Q  plan-3  C    0.020
 O8Q  plan-3  H1   0.020
 O8Q  plan-3  H2   0.020
 O8Q  plan-3  H14  0.020
 O8Q  plan-3  H15  0.020
 O8Q  plan-3  H16  0.020
 O8Q  plan-4  C10  0.020
 O8Q  plan-4  C11  0.020
 O8Q  plan-4  C12  0.020
 O8Q  plan-4  C13  0.020
 O8Q  plan-4  C14  0.020
 O8Q  plan-4  C15  0.020
 O8Q  plan-4  C16  0.020
 O8Q  plan-4  C17  0.020
 O8Q  plan-4  H7   0.020
 O8Q  plan-4  H9   0.020
 O8Q  plan-4  H10  0.020
 O8Q  plan-4  H17  0.020
 O8Q  plan-5  C21  0.020
 O8Q  plan-5  C22  0.020
 O8Q  plan-5  C24  0.020
 O8Q  plan-5  C25  0.020
 O8Q  plan-5  C26  0.020
 O8Q  plan-5  CL   0.020
 O8Q  plan-5  C27  0.020
 O8Q  plan-5  C23  0.020
 O8Q  plan-5  H38  0.020
 O8Q  plan-5  H39  0.020
 O8Q  plan-5  H40  0.020
 O8Q  plan-5  H41  0.020
 O8Q  plan-6  N3   0.020
 O8Q  plan-6  C14  0.020
 O8Q  plan-6  C17  0.020
 O8Q  plan-6  O1   0.020
 O8Q  plan-6  C18  0.020
 O8Q  plan-6  H8   0.020
 O8Q  plan-7  N4   0.020
 O8Q  plan-7  C18  0.020
 O8Q  plan-7  C19  0.020
 O8Q  plan-7  O    0.020
 O8Q  plan-7  C20  0.020
 O8Q  plan-7  H11  0.020
 O8Q  plan-8  C7   0.020
 O8Q  plan-8  N5   0.020
 O8Q  plan-8  H12  0.020
 O8Q  plan-8  H13  0.020

