# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 22 00:57:20 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: 2-(4-chlorophenyl)-1-[(1S)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]-1H-benzimidazole-6-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc2nc(n([C@@H](C3CCCCC3)C(=O)NC4CCCCC4)c2c1)c5ccc(Cl)cc5
#
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
 OKH  OKH  '2-(4-chlorophenyl)-1-[(1S)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]-1H-benzimidazole-6-carboxylic acid'  ligand  67  35  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OKH
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
 OKH  C1    C   CR16  0  -0.280  -3.7990  -2.3912   1.9821
 OKH  C2    C   CR6   0  -0.101  -3.9497  -1.0006   1.8141
 OKH  C3    C   CR16  0  -0.312  -3.0368  -0.2607   1.0730
 OKH  C4    C   CR16  0  -0.322  -2.7368  -3.0622   1.4182
 OKH  C5    C   CR56  0   0.141  -1.8155  -2.3291   0.6703
 OKH  C6    C   CR56  0   0.370  -1.9793  -0.9446   0.4930
 OKH  N7    N   NR5   0  -0.553  -0.9174  -0.5596  -0.3011
 OKH  C8    C   CR5   0   0.449  -0.1826  -1.6927  -0.5267
 OKH  N9    N   N     0  -0.456  -0.6865  -2.7587   0.0310
 OKH  C10   C   CR6   0  -0.034   1.0686  -1.7056  -1.2990
 OKH  C11   C   CH1   0  -0.237  -0.4947   0.7924  -0.6477
 OKH  C12   C   C     0   0.588   0.1083   1.4223   0.6107
 OKH  C13   C   CH1   0  -0.267  -1.5903   1.6475  -1.2850
 OKH  O14   O   O     0  -0.473  -0.5923   1.7120   1.5674
 OKH  N15   N   NH1   0  -0.633   1.4357   1.5792   0.5603
 OKH  C16   C   CH1   0  -0.074   2.2672   2.0468   1.6541
 OKH  C17   C   C     0   0.538  -5.0771  -0.2604   2.4276
 OKH  O18   O   OH1   0  -0.596  -5.8950  -1.0387   3.1239
 OKH  O19   O   O     0  -0.445  -5.2451   0.9316   2.3128
 OKH  C20   C   CR16  0  -0.278   2.2428  -2.1169  -0.6744
 OKH  C21   C   CR16  0  -0.195   3.4372  -2.1569  -1.3756
 OKH  C22   C   CR6   0  -0.039   3.4469  -1.7895  -2.7126
 OKH  C23   C   CR16  0  -0.196   2.2869  -1.3867  -3.3573
 OKH  C24   C   CR16  0  -0.283   1.0998  -1.3466  -2.6445
 OKH  C25   C   CH2   0  -0.425  -1.0092   3.0029  -1.6942
 OKH  C26   C   CH2   0  -0.432  -2.0606   3.8762  -2.3733
 OKH  C27   C   CH2   0  -0.432  -2.6805   3.1714  -3.5740
 OKH  C28   C   CH2   0  -0.430  -3.2554   1.8184  -3.1715
 OKH  C29   C   CH2   0  -0.425  -2.2024   0.9449  -2.4963
 OKH  C30   C   CH2   0  -0.436   3.3221   3.0142   1.1250
 OKH  C31   C   CH2   0  -0.439   4.2457   3.4885   2.2425
 OKH  C32   C   CH2   0  -0.432   4.8955   2.3139   2.9660
 OKH  C33   C   CH2   0  -0.440   3.8408   1.3496   3.4980
 OKH  C34   C   CH2   0  -0.422   2.9126   0.8699   2.3864
 OKH  CL35  CL  CL    0  -0.114   4.9339  -1.8373  -3.5940
 OKH  H1    H   HCR6  0   0.266  -4.5190  -2.9482   2.5643
 OKH  H3    H   HCR6  0   0.279  -3.1603   0.8063   0.9802
 OKH  H4    H   HCR6  0   0.264  -2.6132  -4.1284   1.5534
 OKH  H11   H   HCH1  0   0.283   0.2849   0.6806  -1.4024
 OKH  H13   H   HCH1  0   0.248  -2.3811   1.8357  -0.5542
 OKH  HN15  H   HNH1  0   0.391   1.9182   1.2810  -0.2733
 OKH  H16   H   HCH1  0   0.247   1.6177   2.5829   2.3502
 OKH  H20   H   HCR6  0   0.274   2.2300  -2.3994   0.3700
 OKH  H21   H   HCR6  0   0.290   4.3476  -2.4700  -0.8837
 OKH  H23   H   HCR6  0   0.290   2.3023  -1.1130  -4.4030
 OKH  H24   H   HCR6  0   0.284   0.1912  -1.0476  -3.1523
 OKH  H25   H   HCH2  0   0.244  -0.6045   3.5281  -0.8251
 OKH  H25A  H   HCH2  0   0.219  -0.1724   2.8415  -2.3839
 OKH  H26   H   HCH2  0   0.215  -2.8473   4.1212  -1.6519
 OKH  H26A  H   HCH2  0   0.234  -1.6093   4.8237  -2.6759
 OKH  H27   H   HCH2  0   0.231  -3.4568   3.7962  -4.0217
 OKH  H27A  H   HCH2  0   0.212  -1.9148   3.0244  -4.3434
 OKH  H28   H   HCH2  0   0.215  -4.0933   1.9684  -2.4825
 OKH  H28A  H   HCH2  0   0.233  -3.6583   1.2989  -4.0437
 OKH  H29   H   HCH2  0   0.215  -1.4080   0.7223  -3.2192
 OKH  H29A  H   HCH2  0   0.243  -2.6461  -0.0112  -2.2091
 OKH  H30   H   HCH2  0   0.217   3.9187   2.5116   0.3538
 OKH  H30A  H   HCH2  0   0.243   2.8325   3.8643   0.6446
 OKH  H31   H   HCH2  0   0.235   5.0079   4.1532   1.8303
 OKH  H31A  H   HCH2  0   0.216   3.6701   4.0827   2.9602
 OKH  H32   H   HCH2  0   0.212   5.5580   1.7819   2.2746
 OKH  H32A  H   HCH2  0   0.231   5.5224   2.6759   3.7841
 OKH  H33   H   HCH2  0   0.234   4.3145   0.4911   3.9786
 OKH  H33A  H   HCH2  0   0.216   3.2493   1.8509   4.2720
 OKH  H34   H   HCH2  0   0.239   2.1337   0.2204   2.7933
 OKH  H34A  H   HCH2  0   0.212   3.4806   0.2711   1.6647
 OKH  H18   H   HOH1  0   0.487  -6.6109  -0.5078   3.5034

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
 OKH  C1   C2    aromatic  1.409  0.020  1.409
 OKH  C1   C4    aromatic  1.377  0.020  1.377
 OKH  C2   C3    aromatic  1.389  0.020  1.389
 OKH  C2   C17   single    1.482  0.020  1.482
 OKH  C3   C6    aromatic  1.387  0.020  1.387
 OKH  C4   C5    aromatic  1.395  0.020  1.395
 OKH  C5   C6    aromatic  1.405  0.020  1.405
 OKH  C5   N9    aromatic  1.367  0.020  1.367
 OKH  C6   N7    aromatic  1.381  0.020  1.381
 OKH  N7   C8    aromatic  1.369  0.020  1.369
 OKH  N7   C11   single    1.458  0.020  1.458
 OKH  C8   N9    aromatic  1.304  0.020  1.304
 OKH  C8   C10   single    1.470  0.020  1.470
 OKH  C10  C20   aromatic  1.392  0.020  1.392
 OKH  C10  C24   aromatic  1.393  0.020  1.393
 OKH  C11  C12   single    1.531  0.020  1.531
 OKH  C11  C13   single    1.529  0.020  1.529
 OKH  C12  O14   double    1.221  0.020  1.221
 OKH  C12  N15   single    1.338  0.020  1.338
 OKH  C13  C25   single    1.530  0.020  1.530
 OKH  C13  C29   single    1.528  0.020  1.528
 OKH  N15  C16   single    1.451  0.020  1.451
 OKH  C16  C30   single    1.526  0.020  1.526
 OKH  C16  C34   single    1.529  0.020  1.529
 OKH  C17  O18   single    1.326  0.020  1.326
 OKH  C17  O19   double    1.209  0.020  1.209
 OKH  C20  C21   aromatic  1.386  0.020  1.386
 OKH  C21  C22   aromatic  1.387  0.020  1.387
 OKH  C22  C23   aromatic  1.387  0.020  1.387
 OKH  C22  CL35  single    1.729  0.020  1.729
 OKH  C23  C24   aromatic  1.385  0.020  1.385
 OKH  C25  C26   single    1.526  0.020  1.526
 OKH  C26  C27   single    1.524  0.020  1.524
 OKH  C27  C28   single    1.524  0.020  1.524
 OKH  C28  C29   single    1.526  0.020  1.526
 OKH  C30  C31   single    1.525  0.020  1.525
 OKH  C31  C32   single    1.525  0.020  1.525
 OKH  C32  C33   single    1.525  0.020  1.525
 OKH  C33  C34   single    1.526  0.020  1.526
 OKH  C1   H1    single    0.930  0.020  1.080
 OKH  C3   H3    single    0.930  0.020  1.080
 OKH  C4   H4    single    0.930  0.020  1.080
 OKH  C11  H11   single    0.970  0.020  1.090
 OKH  C13  H13   single    0.970  0.020  1.090
 OKH  N15  HN15  single    0.860  0.020  1.020
 OKH  C16  H16   single    0.970  0.020  1.090
 OKH  C20  H20   single    0.930  0.020  1.080
 OKH  C21  H21   single    0.930  0.020  1.080
 OKH  C23  H23   single    0.930  0.020  1.080
 OKH  C24  H24   single    0.930  0.020  1.080
 OKH  C25  H25   single    0.970  0.020  1.090
 OKH  C25  H25A  single    0.970  0.020  1.090
 OKH  C26  H26   single    0.970  0.020  1.090
 OKH  C26  H26A  single    0.970  0.020  1.090
 OKH  C27  H27   single    0.970  0.020  1.090
 OKH  C27  H27A  single    0.970  0.020  1.090
 OKH  C28  H28   single    0.970  0.020  1.090
 OKH  C28  H28A  single    0.970  0.020  1.090
 OKH  C29  H29   single    0.970  0.020  1.090
 OKH  C29  H29A  single    0.970  0.020  1.090
 OKH  C30  H30   single    0.970  0.020  1.090
 OKH  C30  H30A  single    0.970  0.020  1.090
 OKH  C31  H31   single    0.970  0.020  1.090
 OKH  C31  H31A  single    0.970  0.020  1.090
 OKH  C32  H32   single    0.970  0.020  1.090
 OKH  C32  H32A  single    0.970  0.020  1.090
 OKH  C33  H33   single    0.970  0.020  1.090
 OKH  C33  H33A  single    0.970  0.020  1.090
 OKH  C34  H34   single    0.970  0.020  1.090
 OKH  C34  H34A  single    0.970  0.020  1.090
 OKH  O18  H18   single    0.850  0.020  0.980

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
 OKH  H1    C1   C4   118.91  3.000
 OKH  H1    C1   C2   120.12  3.000
 OKH  C4    C1   C2   120.97  3.000
 OKH  C17   C2   C3   117.05  3.000
 OKH  C17   C2   C1   121.68  3.000
 OKH  C3    C2   C1   121.27  3.000
 OKH  H3    C3   C6   122.66  3.000
 OKH  H3    C3   C2   119.85  3.000
 OKH  C6    C3   C2   117.49  3.000
 OKH  H4    C4   C5   120.63  3.000
 OKH  H4    C4   C1   121.14  3.000
 OKH  C5    C4   C1   118.23  3.000
 OKH  N9    C5   C6   110.30  3.000
 OKH  N9    C5   C4   129.14  3.000
 OKH  C6    C5   C4   120.56  3.000
 OKH  N7    C6   C5   104.93  3.000
 OKH  N7    C6   C3   133.60  3.000
 OKH  C5    C6   C3   121.47  3.000
 OKH  C11   N7   C8   124.93  3.000
 OKH  C11   N7   C6   128.18  3.000
 OKH  C8    N7   C6   106.06  3.000
 OKH  C10   C8   N9   123.10  3.000
 OKH  C10   C8   N7   123.39  3.000
 OKH  N9    C8   N7   113.49  3.000
 OKH  C8    N9   C5   105.21  3.000
 OKH  C24   C10  C20  119.39  3.000
 OKH  C24   C10  C8   121.61  3.000
 OKH  C20   C10  C8   118.99  3.000
 OKH  H11   C11  C13  106.33  3.000
 OKH  H11   C11  C12  109.23  3.000
 OKH  C13   C11  C12  113.25  3.000
 OKH  H11   C11  N7   106.06  3.000
 OKH  C13   C11  N7   114.20  3.000
 OKH  C12   C11  N7   107.47  3.000
 OKH  N15   C12  O14  124.84  3.000
 OKH  N15   C12  C11  114.09  3.000
 OKH  O14   C12  C11  121.05  3.000
 OKH  H13   C13  C29  108.62  3.000
 OKH  H13   C13  C25  107.51  3.000
 OKH  C29   C13  C25  110.32  3.000
 OKH  H13   C13  C11  109.64  3.000
 OKH  C29   C13  C11  111.12  3.000
 OKH  C25   C13  C11  109.55  3.000
 OKH  HN15  N15  C16  116.38  3.000
 OKH  HN15  N15  C12  118.12  3.000
 OKH  C16   N15  C12  125.31  3.000
 OKH  H16   C16  C34  108.87  3.000
 OKH  H16   C16  C30  108.71  3.000
 OKH  C34   C16  C30  111.24  3.000
 OKH  H16   C16  N15  107.32  3.000
 OKH  C34   C16  N15  110.78  3.000
 OKH  C30   C16  N15  109.82  3.000
 OKH  O19   C17  O18  122.86  3.000
 OKH  O19   C17  C2   123.98  3.000
 OKH  O18   C17  C2   113.17  3.000
 OKH  H18   O18  C17  109.87  3.000
 OKH  H20   C20  C21  119.42  3.000
 OKH  H20   C20  C10  120.02  3.000
 OKH  C21   C20  C10  120.56  3.000
 OKH  H21   C21  C22  120.64  3.000
 OKH  H21   C21  C20  120.26  3.000
 OKH  C22   C21  C20  119.10  3.000
 OKH  CL35  C22  C23  119.36  3.000
 OKH  CL35  C22  C21  119.35  3.000
 OKH  C23   C22  C21  121.29  3.000
 OKH  H23   C23  C24  120.17  3.000
 OKH  H23   C23  C22  120.75  3.000
 OKH  C24   C23  C22  119.08  3.000
 OKH  H24   C24  C23  119.06  3.000
 OKH  H24   C24  C10  120.35  3.000
 OKH  C23   C24  C10  120.58  3.000
 OKH  H25A  C25  H25  106.75  3.000
 OKH  H25A  C25  C26  109.28  3.000
 OKH  H25   C25  C26  109.51  3.000
 OKH  H25A  C25  C13  109.13  3.000
 OKH  H25   C25  C13  110.70  3.000
 OKH  C26   C25  C13  111.36  3.000
 OKH  H26A  C26  H26  106.57  3.000
 OKH  H26A  C26  C27  110.55  3.000
 OKH  H26   C26  C27  109.29  3.000
 OKH  H26A  C26  C25  109.57  3.000
 OKH  H26   C26  C25  109.25  3.000
 OKH  C27   C26  C25  111.48  3.000
 OKH  H27A  C27  H27  106.60  3.000
 OKH  H27A  C27  C28  109.27  3.000
 OKH  H27   C27  C28  110.35  3.000
 OKH  H27A  C27  C26  109.34  3.000
 OKH  H27   C27  C26  110.32  3.000
 OKH  C28   C27  C26  110.85  3.000
 OKH  H28A  C28  H28  106.58  3.000
 OKH  H28A  C28  C29  109.62  3.000
 OKH  H28   C28  C29  109.15  3.000
 OKH  H28A  C28  C27  110.52  3.000
 OKH  H28   C28  C27  109.46  3.000
 OKH  C29   C28  C27  111.39  3.000
 OKH  H29A  C29  H29  106.84  3.000
 OKH  H29A  C29  C28  109.70  3.000
 OKH  H29   C29  C28  108.93  3.000
 OKH  H29A  C29  C13  110.89  3.000
 OKH  H29   C29  C13  109.00  3.000
 OKH  C28   C29  C13  111.35  3.000
 OKH  H30A  C30  H30  106.92  3.000
 OKH  H30A  C30  C31  110.58  3.000
 OKH  H30   C30  C31  109.16  3.000
 OKH  H30A  C30  C16  109.63  3.000
 OKH  H30   C30  C16  109.23  3.000
 OKH  C31   C30  C16  111.20  3.000
 OKH  H31A  C31  H31  106.50  3.000
 OKH  H31A  C31  C32  109.33  3.000
 OKH  H31   C31  C32  110.51  3.000
 OKH  H31A  C31  C30  109.31  3.000
 OKH  H31   C31  C30  109.59  3.000
 OKH  C32   C31  C30  111.47  3.000
 OKH  H32A  C32  H32  106.65  3.000
 OKH  H32A  C32  C33  110.19  3.000
 OKH  H32   C32  C33  109.36  3.000
 OKH  H32A  C32  C31  110.15  3.000
 OKH  H32   C32  C31  109.41  3.000
 OKH  C33   C32  C31  110.97  3.000
 OKH  H33A  C33  H33  106.44  3.000
 OKH  H33A  C33  C34  109.28  3.000
 OKH  H33   C33  C34  109.71  3.000
 OKH  H33A  C33  C32  109.31  3.000
 OKH  H33   C33  C32  110.53  3.000
 OKH  C34   C33  C32  111.44  3.000
 OKH  H34A  C34  H34  106.85  3.000
 OKH  H34A  C34  C33  109.65  3.000
 OKH  H34   C34  C33  110.44  3.000
 OKH  H34A  C34  C16  108.89  3.000
 OKH  H34   C34  C16  109.57  3.000
 OKH  C33   C34  C16  111.33  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
 OKH  CONST_01  C6    C3   C2   C1     0.00   0.0  0
 OKH  CONST_02  C6    C5   C4   C1     0.00   0.0  0
 OKH  CONST_03  N9    C5   C4   C1   180.00   0.0  0
 OKH  CONST_04  C5    C4   C1   C2     0.00   0.0  0
 OKH  CONST_05  C5    C6   C3   C2     0.00   0.0  0
 OKH  CONST_06  N7    C6   C3   C2   180.00   0.0  0
 OKH  CONST_07  C4    C1   C2   C3     0.00   0.0  0
 OKH  CONST_08  C4    C5   C6   C3     0.00   0.0  0
 OKH  CONST_09  N9    C5   C6   C3   180.00   0.0  0
 OKH  CONST_10  C8    N7   C6   C3   180.00   0.0  0
 OKH  CONST_11  N7    C6   C5   C4   180.00   0.0  0
 OKH  CONST_12  C8    N9   C5   C4   180.00   0.0  0
 OKH  CONST_13  C8    N7   C6   C5     0.00   0.0  0
 OKH  CONST_14  N7    C8   N9   C5     0.00   0.0  0
 OKH  CONST_15  C10   C8   N9   C5   180.00   0.0  0
 OKH  CONST_16  C8    N9   C5   C6     0.00   0.0  0
 OKH  CONST_17  N9    C8   N7   C6     0.00   0.0  0
 OKH  CONST_18  C10   C8   N7   C6   180.00   0.0  0
 OKH  CONST_19  N9    C5   C6   N7     0.00   0.0  0
 OKH  CONST_22  C21   C20  C10  C8   180.00   0.0  0
 OKH  CONST_23  C23   C24  C10  C8   180.00   0.0  0
 OKH  CONST_26  C22   C21  C20  C10    0.00   0.0  0
 OKH  CONST_27  C22   C23  C24  C10    0.00   0.0  0
 OKH  CONST_28  C23   C24  C10  C20    0.00   0.0  0
 OKH  CONST_29  C23   C22  C21  C20    0.00   0.0  0
 OKH  CONST_30  C24   C10  C20  C21    0.00   0.0  0
 OKH  CONST_31  C24   C23  C22  C21    0.00   0.0  0
 OKH  CONST_32  C11   N7   C6   C3     0.00   0.0  0
 OKH  CONST_33  C17   C2   C1   C4   180.00   0.0  0
 OKH  CONST_34  C11   N7   C6   C5   180.00   0.0  0
 OKH  CONST_35  C17   C2   C3   C6   180.00   0.0  0
 OKH  CONST_36  C11   N7   C8   N9   180.00   0.0  0
 OKH  CONST_37  C11   N7   C8   C10    0.00   0.0  0
 OKH  CONST_38  CL35  C22  C21  C20  180.00   0.0  0
 OKH  CONST_39  CL35  C22  C23  C24  180.00   0.0  0
 OKH  CONST_40  H3    C3   C2   C1   180.00   0.0  0
 OKH  CONST_41  H4    C4   C1   C2   180.00   0.0  0
 OKH  CONST_42  H1    C1   C2   C3   180.00   0.0  0
 OKH  CONST_43  H20   C20  C10  C8     0.00   0.0  0
 OKH  CONST_44  H24   C24  C10  C8     0.00   0.0  0
 OKH  CONST_45  H21   C21  C20  C10  180.00   0.0  0
 OKH  CONST_46  H23   C23  C24  C10  180.00   0.0  0
 OKH  CONST_47  C16   N15  C12  C11  180.00   0.0  0
 OKH  CONST_48  C16   N15  C12  O14    0.00   0.0  0
 OKH  CONST_49  H18   O18  C17  C2   180.00   0.0  0
 OKH  CONST_50  HN15  N15  C12  C11    0.00   0.0  0
 OKH  Var_01    C27   C26  C25  C13  -55.84  30.0  1
 OKH  Var_02    C27   C28  C29  C13   56.19  30.0  1
 OKH  Var_03    C32   C31  C30  C16   55.57  30.0  1
 OKH  Var_04    C32   C33  C34  C16  -55.20  30.0  1
 OKH  Var_05    C28   C27  C26  C25   55.23  30.0  1
 OKH  Var_06    C29   C28  C27  C26  -55.37  30.0  1
 OKH  Var_07    C33   C32  C31  C30  -55.61  30.0  1
 OKH  Var_08    C34   C33  C32  C31   55.41  30.0  1
 OKH  Var_09    O18   C17  C2   C1    -0.13  30.0  2

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
 OKH  chir_01  C11  N7   C12  C13  positiv
 OKH  chir_02  C13  C29  C25  C11  positiv
 OKH  chir_03  C16  N15  C30  C34  positiv

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
 OKH  plan-1  C8    0.020
 OKH  plan-1  C10   0.020
 OKH  plan-1  C20   0.020
 OKH  plan-1  C21   0.020
 OKH  plan-1  C22   0.020
 OKH  plan-1  C23   0.020
 OKH  plan-1  C24   0.020
 OKH  plan-1  CL35  0.020
 OKH  plan-1  H20   0.020
 OKH  plan-1  H21   0.020
 OKH  plan-1  H23   0.020
 OKH  plan-1  H24   0.020
 OKH  plan-2  C11   0.020
 OKH  plan-2  C12   0.020
 OKH  plan-2  O14   0.020
 OKH  plan-2  N15   0.020
 OKH  plan-2  C16   0.020
 OKH  plan-2  HN15  0.020
 OKH  plan-3  C1    0.020
 OKH  plan-3  C2    0.020
 OKH  plan-3  C3    0.020
 OKH  plan-3  C4    0.020
 OKH  plan-3  C5    0.020
 OKH  plan-3  C6    0.020
 OKH  plan-3  N7    0.020
 OKH  plan-3  C8    0.020
 OKH  plan-3  N9    0.020
 OKH  plan-3  C10   0.020
 OKH  plan-3  C11   0.020
 OKH  plan-3  C17   0.020
 OKH  plan-3  H1    0.020
 OKH  plan-3  H3    0.020
 OKH  plan-3  H4    0.020
 OKH  plan-4  C2    0.020
 OKH  plan-4  C17   0.020
 OKH  plan-4  O18   0.020
 OKH  plan-4  O19   0.020
 OKH  plan-4  H18   0.020

