# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 12:07:17 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: (2S)-N,2-dicyclohexyl-2-[2-(5-phenylthiophen-2-yl)-1H-benzimidazol-1-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(NC1CCCCC1)[C@H](C2CCCCC2)n3c4ccccc4nc3c5sc(cc5)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
 9KV  9KV  (2S)-N,2-dicyclohexyl-2-[2-(5-phenylthiophen-2-yl)-1H-benzimidazol-1-yl]acetamide  ligand  71  36  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9KV
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
 9KV  N3   N  N     0  -0.459  -2.5675  -1.5890  -1.9563
 9KV  C4   C  CR5   0  -0.316  -0.4648  -2.0424  -0.8724
 9KV  C5   C  C     0   0.590  -0.2756   1.5487  -0.1677
 9KV  C7   C  CH1   0  -0.251  -1.2646   0.6593   0.5935
 9KV  C8   C  CR56  0   0.344  -3.2334   0.2883  -0.8761
 9KV  C10  C  CR56  0   0.130  -3.5698  -0.6621  -1.8494
 9KV  C15  C  CR6   0   0.139   3.2218  -3.3454  -0.7279
 9KV  C17  C  CH1   0  -0.065   0.8812   3.7306  -0.1347
 9KV  C20  C  CR16  0  -0.321   4.0955  -2.6004  -1.5242
 9KV  C21  C  CR16  0  -0.320   3.7524  -4.3538   0.0814
 9KV  C22  C  CH2   0  -0.414  -1.7285  -1.0147   2.4114
 9KV  C24  C  CH2   0  -0.446   1.6025   4.4097   1.0258
 9KV  C26  C  CR16  0  -0.272  -5.2553   1.4474  -1.2636
 9KV  C28  C  CR16  0  -0.234   5.1136  -4.6137   0.0864
 9KV  C1   C  CR5   0   0.461  -1.6558  -1.2257  -1.0925
 9KV  C16  C  CH1   0  -0.241  -0.6375  -0.2105   1.7026
 9KV  C18  C  CR16  0  -0.315  -4.0628   1.3617  -0.5668
 9KV  C19  C  CR16  0  -0.336  -4.7772  -0.5612  -2.5409
 9KV  C23  C  CH2   0  -0.441   0.1474   0.6289   2.7129
 9KV  C25  C  CH2   0  -0.423   0.1749   4.7562  -1.0215
 9KV  C27  C  CR16  0  -0.273  -5.6092   0.4997  -2.2365
 9KV  C30  C  CH2   0  -0.431   0.7176  -0.2455   3.8263
 9KV  C31  C  CH2   0  -0.433  -1.1516  -1.8885   3.5199
 9KV  C32  C  CH2   0  -0.441   1.1543   5.8146  -1.5195
 9KV  C33  C  CH2   0  -0.438   2.5775   5.4706   0.5247
 9KV  C35  C  CH2   0  -0.432   1.8758   6.4952  -0.3610
 9KV  C36  C  CH2   0  -0.430  -0.3650  -1.0568   4.5254
 9KV  N13  N  NH1   0  -0.631  -0.0527   2.7449   0.3808
 9KV  N2   N  NR5   0  -0.545  -2.0108  -0.1049  -0.3868
 9KV  C11  C  CR15  0  -0.155  -0.5098  -3.3630  -0.5244
 9KV  C12  C  CR15  0  -0.231   0.7681  -3.9586  -0.4293
 9KV  C29  C  CR16  0  -0.237   5.4583  -2.8555  -1.5096
 9KV  C34  C  CR16  0  -0.266   5.9736  -3.8648  -0.7074
 9KV  C9   C  CR5   0  -0.192   1.7813  -3.0892  -0.7300
 9KV  S6   S  S2    0   0.244   1.1638  -1.5258  -1.1173
 9KV  H1   H  HCH1  0   0.284  -1.9978   1.3000   1.0935
 9KV  H2   H  HCH1  0   0.243   1.6183   3.1936  -0.7375
 9KV  H3   H  HCR6  0   0.255   3.7120  -1.8233  -2.1748
 9KV  H4   H  HCR6  0   0.256   3.0985  -4.9271   0.7258
 9KV  H5   H  HCH2  0   0.218  -2.4599  -0.3216   2.8441
 9KV  H6   H  HCH2  0   0.239  -2.2709  -1.6384   1.6972
 9KV  H7   H  HCH2  0   0.220   0.8627   4.8830   1.6827
 9KV  H8   H  HCH2  0   0.244   2.1263   3.6601   1.6245
 9KV  H9   H  HCR6  0   0.258  -5.9319   2.2650  -1.0531
 9KV  H10  H  HCR6  0   0.261   5.5056  -5.3987   0.7200
 9KV  H11  H  HCH1  0   0.251   0.0683  -0.9124   1.2547
 9KV  H12  H  HCR6  0   0.269  -3.8047   2.1026   0.1788
 9KV  H13  H  HCR6  0   0.256  -5.0488  -1.2934  -3.2905
 9KV  H14  H  HCH2  0   0.246   0.9677   1.1551   2.2209
 9KV  H15  H  HCH2  0   0.217  -0.5058   1.3978   3.1440
 9KV  H16  H  HCH2  0   0.238  -0.2988   4.2465  -1.8639
 9KV  H17  H  HCH2  0   0.215  -0.6261   5.2326  -0.4454
 9KV  H18  H  HCR6  0   0.255  -6.5528   0.6053  -2.7555
 9KV  H19  H  HCH2  0   0.213   1.4600  -0.9259   3.3954
 9KV  H20  H  HCH2  0   0.234   1.2523   0.3806   4.5438
 9KV  H21  H  HCH2  0   0.232  -1.9601  -2.4279   4.0187
 9KV  H22  H  HCH2  0   0.212  -0.4977  -2.6493   3.0796
 9KV  H23  H  HCH2  0   0.215   1.8911   5.3410  -2.1775
 9KV  H24  H  HCH2  0   0.234   0.6255   6.5518  -2.1274
 9KV  H25  H  HCH2  0   0.235   3.0514   5.9631   1.3764
 9KV  H26  H  HCH2  0   0.216   3.3813   4.9889  -0.0419
 9KV  H27  H  HCH2  0   0.231   2.5960   7.2231  -0.7415
 9KV  H28  H  HCH2  0   0.212   1.1513   7.0562   0.2392
 9KV  H29  H  HCH2  0   0.229   0.0784  -1.6998   5.2895
 9KV  H30  H  HCH2  0   0.211  -1.0486  -0.3775   5.0458
 9KV  H31  H  HNH1  0   0.401  -0.5669   2.9961   1.2114
 9KV  H32  H  HCR5  0   0.267  -1.4364  -3.8860  -0.3344
 9KV  H33  H  HCR5  0   0.267   0.9246  -4.9950  -0.1650
 9KV  H34  H  HCR6  0   0.262   6.1174  -2.2684  -2.1356
 9KV  H35  H  HCR6  0   0.260   7.0367  -4.0660  -0.6993
 9KV  O14  O  O     0  -0.477   0.2410   1.1590  -1.2048

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
 9KV  C35  C33  single    1.525  0.020  1.525
 9KV  C35  C32  single    1.525  0.020  1.525
 9KV  C28  C34  aromatic  1.389  0.020  1.389
 9KV  C28  C21  aromatic  1.386  0.020  1.386
 9KV  C34  C29  aromatic  1.388  0.020  1.388
 9KV  C33  C24  single    1.525  0.020  1.525
 9KV  C21  C15  aromatic  1.398  0.020  1.398
 9KV  C29  C20  aromatic  1.387  0.020  1.387
 9KV  C32  C25  single    1.526  0.020  1.526
 9KV  C15  C20  aromatic  1.397  0.020  1.397
 9KV  C15  C9   single    1.463  0.020  1.463
 9KV  C24  C17  single    1.526  0.020  1.526
 9KV  S6   C9   aromatic  1.725  0.020  1.725
 9KV  S6   C4   aromatic  1.726  0.020  1.726
 9KV  C25  C17  single    1.529  0.020  1.529
 9KV  C9   C12  aromatic  1.369  0.020  1.369
 9KV  N3   C10  aromatic  1.369  0.020  1.369
 9KV  N3   C1   aromatic  1.307  0.020  1.307
 9KV  C19  C10  aromatic  1.395  0.020  1.395
 9KV  C19  C27  aromatic  1.382  0.020  1.382
 9KV  C17  N13  single    1.452  0.020  1.452
 9KV  C10  C8   aromatic  1.401  0.020  1.401
 9KV  C4   C1   single    1.461  0.020  1.461
 9KV  C4   C11  aromatic  1.366  0.020  1.366
 9KV  C1   N2   aromatic  1.371  0.020  1.371
 9KV  C12  C11  aromatic  1.413  0.020  1.413
 9KV  C27  C26  aromatic  1.403  0.020  1.403
 9KV  N13  C5   single    1.335  0.020  1.335
 9KV  C8   N2   aromatic  1.374  0.020  1.374
 9KV  C8   C18  aromatic  1.391  0.020  1.391
 9KV  N2   C7   single    1.450  0.020  1.450
 9KV  C26  C18  aromatic  1.384  0.020  1.384
 9KV  C5   C7   single    1.533  0.020  1.533
 9KV  C5   O14  double    1.222  0.020  1.222
 9KV  C7   C16  single    1.543  0.020  1.543
 9KV  C16  C22  single    1.529  0.020  1.529
 9KV  C16  C23  single    1.530  0.020  1.530
 9KV  C22  C31  single    1.525  0.020  1.525
 9KV  C23  C30  single    1.526  0.020  1.526
 9KV  C31  C36  single    1.524  0.020  1.524
 9KV  C30  C36  single    1.523  0.020  1.523
 9KV  C7   H1   single    0.970  0.020  1.090
 9KV  C17  H2   single    0.970  0.020  1.090
 9KV  C20  H3   single    0.930  0.020  1.080
 9KV  C21  H4   single    0.930  0.020  1.080
 9KV  C22  H5   single    0.970  0.020  1.090
 9KV  C22  H6   single    0.970  0.020  1.090
 9KV  C24  H7   single    0.970  0.020  1.090
 9KV  C24  H8   single    0.970  0.020  1.090
 9KV  C26  H9   single    0.930  0.020  1.080
 9KV  C28  H10  single    0.930  0.020  1.080
 9KV  C16  H11  single    0.970  0.020  1.090
 9KV  C18  H12  single    0.930  0.020  1.080
 9KV  C19  H13  single    0.930  0.020  1.080
 9KV  C23  H14  single    0.970  0.020  1.090
 9KV  C23  H15  single    0.970  0.020  1.090
 9KV  C25  H16  single    0.970  0.020  1.090
 9KV  C25  H17  single    0.970  0.020  1.090
 9KV  C27  H18  single    0.930  0.020  1.080
 9KV  C30  H19  single    0.970  0.020  1.090
 9KV  C30  H20  single    0.970  0.020  1.090
 9KV  C31  H21  single    0.970  0.020  1.090
 9KV  C31  H22  single    0.970  0.020  1.090
 9KV  C32  H23  single    0.970  0.020  1.090
 9KV  C32  H24  single    0.970  0.020  1.090
 9KV  C33  H25  single    0.970  0.020  1.090
 9KV  C33  H26  single    0.970  0.020  1.090
 9KV  C35  H27  single    0.970  0.020  1.090
 9KV  C35  H28  single    0.970  0.020  1.090
 9KV  C36  H29  single    0.970  0.020  1.090
 9KV  C36  H30  single    0.970  0.020  1.090
 9KV  N13  H31  single    0.860  0.020  1.020
 9KV  C11  H32  single    0.930  0.020  1.080
 9KV  C12  H33  single    0.930  0.020  1.080
 9KV  C29  H34  single    0.930  0.020  1.080
 9KV  C34  H35  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
 9KV  C1   N3   C10  105.71  3.000
 9KV  S6   C4   C11  110.88  3.000
 9KV  C11  C4   C1   123.50  3.000
 9KV  S6   C4   C1   125.49  3.000
 9KV  O14  C5   N13  124.32  3.000
 9KV  O14  C5   C7   120.60  3.000
 9KV  N13  C5   C7   115.07  3.000
 9KV  H1   C7   N2   105.82  3.000
 9KV  H1   C7   C16  105.90  3.000
 9KV  N2   C7   C16  113.47  3.000
 9KV  H1   C7   C5   108.63  3.000
 9KV  C16  C7   C5   114.96  3.000
 9KV  N2   C7   C5   107.60  3.000
 9KV  N2   C8   C18  132.21  3.000
 9KV  C18  C8   C10  122.31  3.000
 9KV  N2   C8   C10  105.47  3.000
 9KV  C19  C10  C8   120.20  3.000
 9KV  C8   C10  N3   109.73  3.000
 9KV  C19  C10  N3   130.07  3.000
 9KV  C9   C15  C21  120.06  3.000
 9KV  C9   C15  C20  121.43  3.000
 9KV  C21  C15  C20  118.51  3.000
 9KV  H2   C17  N13  107.21  3.000
 9KV  H2   C17  C25  108.74  3.000
 9KV  N13  C17  C25  111.35  3.000
 9KV  H2   C17  C24  108.62  3.000
 9KV  N13  C17  C24  109.64  3.000
 9KV  C25  C17  C24  111.16  3.000
 9KV  H3   C20  C29  119.08  3.000
 9KV  H3   C20  C15  120.21  3.000
 9KV  C29  C20  C15  120.70  3.000
 9KV  H4   C21  C28  119.47  3.000
 9KV  H4   C21  C15  119.83  3.000
 9KV  C28  C21  C15  120.68  3.000
 9KV  H6   C22  H5   106.72  3.000
 9KV  H6   C22  C31  109.62  3.000
 9KV  H5   C22  C31  109.12  3.000
 9KV  H6   C22  C16  110.58  3.000
 9KV  H5   C22  C16  109.05  3.000
 9KV  C31  C22  C16  111.61  3.000
 9KV  H8   C24  H7   106.93  3.000
 9KV  H8   C24  C33  110.52  3.000
 9KV  H7   C24  C33  109.13  3.000
 9KV  H8   C24  C17  109.75  3.000
 9KV  H7   C24  C17  109.19  3.000
 9KV  C33  C24  C17  111.21  3.000
 9KV  H9   C26  C27  119.17  3.000
 9KV  H9   C26  C18  119.20  3.000
 9KV  C27  C26  C18  121.63  3.000
 9KV  H10  C28  C34  120.08  3.000
 9KV  H10  C28  C21  119.60  3.000
 9KV  C34  C28  C21  120.32  3.000
 9KV  N2   C1   C4   126.19  3.000
 9KV  N2   C1   N3   112.74  3.000
 9KV  C4   C1   N3   120.85  3.000
 9KV  H11  C16  C23  106.98  3.000
 9KV  H11  C16  C22  108.26  3.000
 9KV  C23  C16  C22  110.39  3.000
 9KV  H11  C16  C7   109.29  3.000
 9KV  C23  C16  C7   111.96  3.000
 9KV  C22  C16  C7   109.85  3.000
 9KV  H12  C18  C26  120.66  3.000
 9KV  H12  C18  C8   122.62  3.000
 9KV  C26  C18  C8   116.72  3.000
 9KV  H13  C19  C27  121.38  3.000
 9KV  H13  C19  C10  120.77  3.000
 9KV  C27  C19  C10  117.86  3.000
 9KV  H15  C23  H14  106.66  3.000
 9KV  H15  C23  C30  109.71  3.000
 9KV  H14  C23  C30  108.92  3.000
 9KV  H15  C23  C16  109.79  3.000
 9KV  H14  C23  C16  110.63  3.000
 9KV  C30  C23  C16  111.04  3.000
 9KV  H17  C25  H16  106.94  3.000
 9KV  H17  C25  C32  109.84  3.000
 9KV  H16  C25  C32  110.51  3.000
 9KV  H17  C25  C17  108.93  3.000
 9KV  H16  C25  C17  109.55  3.000
 9KV  C32  C25  C17  110.98  3.000
 9KV  H18  C27  C19  119.61  3.000
 9KV  H18  C27  C26  119.11  3.000
 9KV  C19  C27  C26  121.28  3.000
 9KV  H20  C30  H19  106.43  3.000
 9KV  H20  C30  C36  110.60  3.000
 9KV  H19  C30  C36  109.36  3.000
 9KV  H20  C30  C23  109.50  3.000
 9KV  H19  C30  C23  108.79  3.000
 9KV  C36  C30  C23  112.00  3.000
 9KV  H22  C31  H21  106.40  3.000
 9KV  H22  C31  C36  109.64  3.000
 9KV  H21  C31  C36  110.50  3.000
 9KV  H22  C31  C22  109.37  3.000
 9KV  H21  C31  C22  109.57  3.000
 9KV  C36  C31  C22  111.24  3.000
 9KV  H24  C32  H23  106.45  3.000
 9KV  H24  C32  C35  110.53  3.000
 9KV  H23  C32  C35  109.33  3.000
 9KV  H24  C32  C25  109.82  3.000
 9KV  H23  C32  C25  109.14  3.000
 9KV  C35  C32  C25  111.43  3.000
 9KV  H26  C33  H25  106.46  3.000
 9KV  H26  C33  C35  109.43  3.000
 9KV  H25  C33  C35  110.46  3.000
 9KV  H26  C33  C24  109.46  3.000
 9KV  H25  C33  C24  109.56  3.000
 9KV  C35  C33  C24  111.34  3.000
 9KV  H28  C35  H27  106.60  3.000
 9KV  H28  C35  C33  109.27  3.000
 9KV  H27  C35  C33  110.28  3.000
 9KV  H28  C35  C32  109.38  3.000
 9KV  H27  C35  C32  110.17  3.000
 9KV  C33  C35  C32  111.03  3.000
 9KV  H30  C36  H29  106.62  3.000
 9KV  H30  C36  C31  109.26  3.000
 9KV  H29  C36  C31  110.47  3.000
 9KV  H30  C36  C30  109.35  3.000
 9KV  H29  C36  C30  110.25  3.000
 9KV  C31  C36  C30  110.78  3.000
 9KV  H31  N13  C17  116.81  3.000
 9KV  H31  N13  C5   118.46  3.000
 9KV  C17  N13  C5   124.73  3.000
 9KV  C1   N2   C8   106.32  3.000
 9KV  C8   N2   C7   123.22  3.000
 9KV  C1   N2   C7   130.21  3.000
 9KV  H32  C11  C12  124.02  3.000
 9KV  H32  C11  C4   122.73  3.000
 9KV  C12  C11  C4   113.25  3.000
 9KV  H33  C12  C9   123.75  3.000
 9KV  H33  C12  C11  123.47  3.000
 9KV  C9   C12  C11  112.76  3.000
 9KV  H34  C29  C34  120.17  3.000
 9KV  H34  C29  C20  119.52  3.000
 9KV  C34  C29  C20  120.30  3.000
 9KV  H35  C34  C29  120.27  3.000
 9KV  H35  C34  C28  120.24  3.000
 9KV  C29  C34  C28  119.49  3.000
 9KV  S6   C9   C12  111.11  3.000
 9KV  C12  C9   C15  128.12  3.000
 9KV  S6   C9   C15  120.76  3.000
 9KV  C9   S6   C4    91.98  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
 9KV  CONST_01  C27  C19  C10  N3   180.00   0.0  0
 9KV  CONST_02  N2   C8   C10  N3     0.00   0.0  0
 9KV  CONST_03  C18  C8   C10  N3   180.00   0.0  0
 9KV  CONST_06  C8   N2   C1   N3     0.00   0.0  0
 9KV  CONST_07  C15  C9   S6   C4   180.00   0.0  0
 9KV  CONST_08  C12  C9   S6   C4     0.00   0.0  0
 9KV  CONST_09  C10  N3   C1   C4   180.00   0.0  0
 9KV  CONST_10  C8   N2   C1   C4   180.00   0.0  0
 9KV  CONST_11  C9   C12  C11  C4     0.00   0.0  0
 9KV  CONST_12  C1   N3   C10  C8     0.00   0.0  0
 9KV  CONST_13  C27  C19  C10  C8     0.00   0.0  0
 9KV  CONST_14  C27  C26  C18  C8     0.00   0.0  0
 9KV  CONST_15  N2   C1   N3   C10    0.00   0.0  0
 9KV  CONST_16  C26  C27  C19  C10    0.00   0.0  0
 9KV  CONST_17  C1   N2   C8   C10    0.00   0.0  0
 9KV  CONST_18  C26  C18  C8   C10    0.00   0.0  0
 9KV  CONST_19  C34  C28  C21  C15    0.00   0.0  0
 9KV  CONST_20  C34  C29  C20  C15    0.00   0.0  0
 9KV  CONST_21  C11  C12  C9   C15  180.00   0.0  0
 9KV  CONST_22  C28  C34  C29  C20    0.00   0.0  0
 9KV  CONST_23  C28  C21  C15  C20    0.00   0.0  0
 9KV  CONST_26  C29  C34  C28  C21    0.00   0.0  0
 9KV  CONST_27  C29  C20  C15  C21    0.00   0.0  0
 9KV  CONST_30  N2   C8   C18  C26  180.00   0.0  0
 9KV  CONST_31  C9   C15  C21  C28  180.00   0.0  0
 9KV  CONST_32  C19  C10  N3   C1   180.00   0.0  0
 9KV  CONST_33  C9   S6   C4   C1   180.00   0.0  0
 9KV  CONST_34  C12  C11  C4   C1   180.00   0.0  0
 9KV  CONST_35  C18  C8   N2   C1   180.00   0.0  0
 9KV  CONST_36  C19  C10  C8   C18    0.00   0.0  0
 9KV  CONST_37  C19  C27  C26  C18    0.00   0.0  0
 9KV  CONST_38  N2   C8   C10  C19  180.00   0.0  0
 9KV  CONST_41  C9   S6   C4   C11    0.00   0.0  0
 9KV  CONST_42  S6   C9   C12  C11    0.00   0.0  0
 9KV  CONST_43  S6   C4   C11  C12    0.00   0.0  0
 9KV  CONST_44  C9   C15  C20  C29  180.00   0.0  0
 9KV  CONST_45  C7   N2   C1   N3   180.00   0.0  0
 9KV  CONST_46  C7   N2   C1   C4     0.00   0.0  0
 9KV  CONST_47  C10  C8   N2   C7   180.00   0.0  0
 9KV  CONST_48  C18  C8   N2   C7     0.00   0.0  0
 9KV  CONST_49  H13  C19  C10  N3     0.00   0.0  0
 9KV  CONST_50  H33  C12  C11  C4   180.00   0.0  0
 9KV  CONST_51  H9   C26  C18  C8   180.00   0.0  0
 9KV  CONST_52  H18  C27  C19  C10  180.00   0.0  0
 9KV  CONST_53  H12  C18  C8   C10  180.00   0.0  0
 9KV  CONST_54  H10  C28  C21  C15  180.00   0.0  0
 9KV  CONST_55  H34  C29  C20  C15  180.00   0.0  0
 9KV  CONST_56  H35  C34  C29  C20  180.00   0.0  0
 9KV  CONST_57  H4   C21  C15  C20  180.00   0.0  0
 9KV  CONST_58  H3   C20  C15  C21  180.00   0.0  0
 9KV  CONST_59  H32  C11  C4   C1     0.00   0.0  0
 9KV  CONST_60  C17  N13  C5   C7   180.00   0.0  0
 9KV  CONST_61  O14  C5   N13  C17    0.00   0.0  0
 9KV  CONST_62  H31  N13  C5   C7     0.00   0.0  0
 9KV  Var_01    C35  C33  C24  C17   55.50  30.0  1
 9KV  Var_02    C35  C32  C25  C17  -55.63  30.0  1
 9KV  Var_03    C30  C36  C31  C22  -55.09  30.0  1
 9KV  Var_04    C32  C35  C33  C24  -55.39  30.0  1
 9KV  Var_05    C36  C31  C22  C16   56.14  30.0  1
 9KV  Var_06    C36  C30  C23  C16  -55.65  30.0  1
 9KV  Var_07    C31  C36  C30  C23   55.22  30.0  1
 9KV  Var_08    C33  C35  C32  C25   55.56  30.0  1

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
 9KV  chir_01  C7   N2   C5   C16  positiv
 9KV  chir_02  C17  N13  C24  C25  positiv
 9KV  chir_03  C16  C23  C22  C7   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
 9KV  plan-1  C4   0.020
 9KV  plan-1  C15  0.020
 9KV  plan-1  C1   0.020
 9KV  plan-1  C11  0.020
 9KV  plan-1  C12  0.020
 9KV  plan-1  C9   0.020
 9KV  plan-1  S6   0.020
 9KV  plan-1  H32  0.020
 9KV  plan-1  H33  0.020
 9KV  plan-2  C15  0.020
 9KV  plan-2  C20  0.020
 9KV  plan-2  C21  0.020
 9KV  plan-2  C28  0.020
 9KV  plan-2  C29  0.020
 9KV  plan-2  C34  0.020
 9KV  plan-2  C9   0.020
 9KV  plan-2  H3   0.020
 9KV  plan-2  H4   0.020
 9KV  plan-2  H10  0.020
 9KV  plan-2  H34  0.020
 9KV  plan-2  H35  0.020
 9KV  plan-3  C5   0.020
 9KV  plan-3  C7   0.020
 9KV  plan-3  C17  0.020
 9KV  plan-3  N13  0.020
 9KV  plan-3  H31  0.020
 9KV  plan-3  O14  0.020
 9KV  plan-4  N3   0.020
 9KV  plan-4  C4   0.020
 9KV  plan-4  C7   0.020
 9KV  plan-4  C8   0.020
 9KV  plan-4  C10  0.020
 9KV  plan-4  C26  0.020
 9KV  plan-4  C1   0.020
 9KV  plan-4  C18  0.020
 9KV  plan-4  C19  0.020
 9KV  plan-4  C27  0.020
 9KV  plan-4  N2   0.020
 9KV  plan-4  H9   0.020
 9KV  plan-4  H12  0.020
 9KV  plan-4  H13  0.020
 9KV  plan-4  H18  0.020

