# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 21:04:35 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: (2S)-N,2-dicyclohexyl-2-{2-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-1-yl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1ccc(cc1)c2nc3ccccc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5
#
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
 9KY  9KY  (2S)-N,2-dicyclohexyl-2-{2-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-1-yl}acetamide  ligand  68  33  .  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_9KY
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
 9KY  N3   N  N     0  -0.464  -1.2738  -2.9318   0.8323
 9KY  C4   C  C     0   0.584  -0.3532   1.2779   0.8890
 9KY  C5   C  CH1   0  -0.214  -0.9661   0.4922  -0.2735
 9KY  C6   C  CR56  0   0.338  -2.5291  -1.0423   1.0369
 9KY  C7   C  CR56  0   0.124  -2.4090  -2.3969   1.3875
 9KY  C13  C  CR16  0  -0.271   0.5948  -1.9138  -1.9631
 9KY  C15  C  CR16  0  -0.287   2.9053  -2.5559  -0.5704
 9KY  C17  C  CR6   0   0.037   2.9674  -2.3746  -1.9468
 9KY  C21  C  CH2   0  -0.178   4.2494  -2.5042  -2.7221
 9KY  C22  C  CH2   0  -0.425  -1.3192   2.5053  -1.7030
 9KY  C24  C  CH2   0  -0.428   1.6031   3.7848   1.4739
 9KY  C26  C  CR16  0  -0.275  -4.5420  -0.8942   2.2775
 9KY  C28  C  CH2   0  -0.430  -3.7384   1.3243  -2.8685
 9KY  C1   C  CR5   0   0.433  -0.7276  -1.9587   0.1613
 9KY  N2   N  NR5   0  -0.551  -1.4389  -0.7865   0.2306
 9KY  N8   N  NH1   0  -0.640   0.9595   1.5105   0.7774
 9KY  C14  C  CH1   0  -0.053   1.7335   2.2837   1.7326
 9KY  C31  C  CH2   0  -0.439   2.4510   4.5889   2.4540
 9KY  C32  C  CH2   0  -0.432   3.9114   4.1526   2.4060
 9KY  C30  C  CH2   0  -0.437   4.0431   2.6531   2.6535
 9KY  C25  C  CH2   0  -0.453   3.1935   1.8455   1.6773
 9KY  C11  C  CH1   0  -0.271  -2.0128   1.3166  -1.0298
 9KY  C29  C  CH2   0  -0.431  -2.3015   3.3518  -2.5046
 9KY  C33  C  CH2   0  -0.431  -3.0502   2.5112  -3.5313
 9KY  C23  C  CH2   0  -0.424  -2.7566   0.4765  -2.0660
 9KY  C19  C  CR16  0  -0.339  -3.3711  -3.0125   2.1881
 9KY  C27  C  CR16  0  -0.274  -4.4357  -2.2490   2.6251
 9KY  C18  C  CR16  0  -0.294  -3.5956  -0.2674   1.4870
 9KY  C9   C  CR6   0  -0.046   0.5367  -2.0888  -0.5799
 9KY  C12  C  CR16  0  -0.256   1.7000  -2.4173   0.1054
 9KY  C16  C  CR16  0  -0.275   1.7961  -2.0565  -2.6333
 9KY  O20  O  OH1   0  -0.666   5.2929  -2.9047  -1.8750
 9KY  H1   H  HCH1  0   0.275  -0.1844   0.2581  -0.9968
 9KY  H3   H  HCR6  0   0.260   3.7951  -2.8048  -0.0096
 9KY  H4   H  HCH2  0   0.221   4.0913  -3.2215  -3.5387
 9KY  H5   H  HCH2  0   0.224   4.4635  -1.5386  -3.1996
 9KY  H6   H  HCH2  0   0.243  -0.8177   3.1309  -0.9595
 9KY  H7   H  HCH2  0   0.217  -0.5345   2.1301  -2.3707
 9KY  H8   H  HCH2  0   0.215   1.9305   3.9920   0.4491
 9KY  H9   H  HCH2  0   0.238   0.5540   4.0826   1.5406
 9KY  H10  H  HCR6  0   0.255  -5.3828  -0.3197   2.6436
 9KY  H11  H  HCH2  0   0.213  -4.5288   1.6872  -2.2024
 9KY  H12  H  HCH2  0   0.232  -4.2304   0.7020  -3.6193
 9KY  H13  H  HNH1  0   0.394   1.4335   1.2082  -0.0595
 9KY  H14  H  HCH1  0   0.240   1.3420   2.0607   2.7297
 9KY  H15  H  HCH2  0   0.233   2.3625   5.6547   2.2315
 9KY  H16  H  HCH2  0   0.215   2.0642   4.4525   3.4698
 9KY  H17  H  HCH2  0   0.212   4.3307   4.3981   1.4243
 9KY  H18  H  HCH2  0   0.231   4.4968   4.7073   3.1430
 9KY  H19  H  HCH2  0   0.235   5.0874   2.3429   2.5769
 9KY  H20  H  HCH2  0   0.216   3.7256   2.4272   3.6768
 9KY  H21  H  HCH2  0   0.243   3.2695   0.7776   1.8980
 9KY  H22  H  HCH2  0   0.221   3.5734   1.9883   0.6584
 9KY  H23  H  HCH1  0   0.244  -2.7416   1.7261  -0.3246
 9KY  H24  H  HCH2  0   0.215  -3.0191   3.8174  -1.8209
 9KY  H25  H  HCH2  0   0.232  -1.7666   4.1680  -2.9953
 9KY  H26  H  HCH2  0   0.210  -2.3446   2.1460  -4.2853
 9KY  H27  H  HCH2  0   0.230  -3.7814   3.1248  -4.0627
 9KY  H28  H  HCH2  0   0.242  -3.2933  -0.3447  -1.5861
 9KY  H29  H  HCH2  0   0.216  -2.0308   0.0190  -2.7492
 9KY  H30  H  HCR6  0   0.254  -3.2776  -4.0573   2.4555
 9KY  H31  H  HCR6  0   0.253  -5.1992  -2.6980   3.2467
 9KY  H32  H  HCR6  0   0.266  -3.6942   0.7805   1.2496
 9KY  H33  H  HCR6  0   0.257   1.6686  -2.5586   1.1781
 9KY  H34  H  HCR6  0   0.258   1.8210  -1.9240  -3.7086
 9KY  H35  H  HOH1  0   0.464   6.1061  -2.9192  -2.3872
 9KY  O10  O  O     0  -0.475  -1.0352   1.6317   1.8382
 9KY  H2   H  HCR6  0   0.271  -0.3037  -1.6792  -2.5215

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
 9KY  C33  C28  single    1.524  0.020  1.524
 9KY  C33  C29  single    1.524  0.020  1.524
 9KY  C28  C23  single    1.525  0.020  1.525
 9KY  C29  C22  single    1.524  0.020  1.524
 9KY  C23  C11  single    1.527  0.020  1.527
 9KY  C22  C11  single    1.532  0.020  1.532
 9KY  C11  C5   single    1.532  0.020  1.532
 9KY  O10  C4   double    1.221  0.020  1.221
 9KY  C5   C4   single    1.531  0.020  1.531
 9KY  C5   N2   single    1.453  0.020  1.453
 9KY  C4   N8   single    1.338  0.020  1.338
 9KY  C18  C26  aromatic  1.383  0.020  1.383
 9KY  C18  C6   aromatic  1.393  0.020  1.393
 9KY  C26  C27  aromatic  1.403  0.020  1.403
 9KY  N2   C6   aromatic  1.380  0.020  1.380
 9KY  N2   C1   aromatic  1.373  0.020  1.373
 9KY  C6   C7   aromatic  1.404  0.020  1.404
 9KY  C13  C16  aromatic  1.383  0.020  1.383
 9KY  C13  C9   aromatic  1.395  0.020  1.395
 9KY  C16  C17  aromatic  1.394  0.020  1.394
 9KY  O20  C21  single    1.402  0.020  1.402
 9KY  N8   C14  single    1.452  0.020  1.452
 9KY  C1   C9   single    1.471  0.020  1.471
 9KY  C1   N3   aromatic  1.302  0.020  1.302
 9KY  C27  C19  aromatic  1.381  0.020  1.381
 9KY  C9   C12  aromatic  1.390  0.020  1.390
 9KY  C7   C19  aromatic  1.395  0.020  1.395
 9KY  C7   N3   aromatic  1.372  0.020  1.372
 9KY  C14  C25  single    1.525  0.020  1.525
 9KY  C14  C24  single    1.529  0.020  1.529
 9KY  C17  C21  single    1.504  0.020  1.504
 9KY  C17  C15  aromatic  1.390  0.020  1.390
 9KY  C25  C30  single    1.525  0.020  1.525
 9KY  C12  C15  aromatic  1.389  0.020  1.389
 9KY  C24  C31  single    1.525  0.020  1.525
 9KY  C30  C32  single    1.526  0.020  1.526
 9KY  C31  C32  single    1.525  0.020  1.525
 9KY  C5   H1   single    0.970  0.020  1.090
 9KY  C13  H2   single    0.930  0.020  1.080
 9KY  C15  H3   single    0.930  0.020  1.080
 9KY  C21  H4   single    0.970  0.020  1.090
 9KY  C21  H5   single    0.970  0.020  1.090
 9KY  C22  H6   single    0.970  0.020  1.090
 9KY  C22  H7   single    0.970  0.020  1.090
 9KY  C24  H8   single    0.970  0.020  1.090
 9KY  C24  H9   single    0.970  0.020  1.090
 9KY  C26  H10  single    0.930  0.020  1.080
 9KY  C28  H11  single    0.970  0.020  1.090
 9KY  C28  H12  single    0.970  0.020  1.090
 9KY  N8   H13  single    0.860  0.020  1.020
 9KY  C14  H14  single    0.970  0.020  1.090
 9KY  C31  H15  single    0.970  0.020  1.090
 9KY  C31  H16  single    0.970  0.020  1.090
 9KY  C32  H17  single    0.970  0.020  1.090
 9KY  C32  H18  single    0.970  0.020  1.090
 9KY  C30  H19  single    0.970  0.020  1.090
 9KY  C30  H20  single    0.970  0.020  1.090
 9KY  C25  H21  single    0.970  0.020  1.090
 9KY  C25  H22  single    0.970  0.020  1.090
 9KY  C11  H23  single    0.970  0.020  1.090
 9KY  C29  H24  single    0.970  0.020  1.090
 9KY  C29  H25  single    0.970  0.020  1.090
 9KY  C33  H26  single    0.970  0.020  1.090
 9KY  C33  H27  single    0.970  0.020  1.090
 9KY  C23  H28  single    0.970  0.020  1.090
 9KY  C23  H29  single    0.970  0.020  1.090
 9KY  C19  H30  single    0.930  0.020  1.080
 9KY  C27  H31  single    0.930  0.020  1.080
 9KY  C18  H32  single    0.930  0.020  1.080
 9KY  C12  H33  single    0.930  0.020  1.080
 9KY  C16  H34  single    0.930  0.020  1.080
 9KY  O20  H35  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
 9KY  C1   N3   C7   105.32  3.000
 9KY  N8   C4   O10  124.23  3.000
 9KY  N8   C4   C5   114.75  3.000
 9KY  O10  C4   C5   121.01  3.000
 9KY  H1   C5   C11  106.13  3.000
 9KY  H1   C5   N2   105.92  3.000
 9KY  C11  C5   N2   114.98  3.000
 9KY  H1   C5   C4   109.08  3.000
 9KY  N2   C5   C4   108.57  3.000
 9KY  C11  C5   C4   111.85  3.000
 9KY  C18  C6   N2   133.68  3.000
 9KY  N2   C6   C7   104.90  3.000
 9KY  C18  C6   C7   121.42  3.000
 9KY  C19  C7   C6   120.66  3.000
 9KY  C19  C7   N3   129.11  3.000
 9KY  C6   C7   N3   110.23  3.000
 9KY  H2   C13  C16  119.54  3.000
 9KY  H2   C13  C9   120.22  3.000
 9KY  C16  C13  C9   120.24  3.000
 9KY  H3   C15  C12  119.01  3.000
 9KY  H3   C15  C17  120.48  3.000
 9KY  C12  C15  C17  120.51  3.000
 9KY  C16  C17  C21  118.81  3.000
 9KY  C21  C17  C15  122.51  3.000
 9KY  C16  C17  C15  118.68  3.000
 9KY  H5   C21  H4   106.20  3.000
 9KY  H5   C21  O20  111.63  3.000
 9KY  H4   C21  O20  111.70  3.000
 9KY  H5   C21  C17  108.33  3.000
 9KY  H4   C21  C17  108.47  3.000
 9KY  O20  C21  C17  110.33  3.000
 9KY  H7   C22  H6   106.36  3.000
 9KY  H7   C22  C29  109.33  3.000
 9KY  H6   C22  C29  109.59  3.000
 9KY  H7   C22  C11  109.03  3.000
 9KY  H6   C22  C11  110.65  3.000
 9KY  C29  C22  C11  111.72  3.000
 9KY  H9   C24  H8   107.01  3.000
 9KY  H9   C24  C31  110.54  3.000
 9KY  H8   C24  C31  109.59  3.000
 9KY  H9   C24  C14  109.82  3.000
 9KY  H8   C24  C14  108.57  3.000
 9KY  C31  C24  C14  111.19  3.000
 9KY  H10  C26  C18  118.97  3.000
 9KY  H10  C26  C27  119.20  3.000
 9KY  C18  C26  C27  121.83  3.000
 9KY  H12  C28  H11  106.36  3.000
 9KY  H12  C28  C23  109.57  3.000
 9KY  H11  C28  C23  109.18  3.000
 9KY  H12  C28  C33  110.38  3.000
 9KY  H11  C28  C33  109.41  3.000
 9KY  C23  C28  C33  111.78  3.000
 9KY  C9   C1   N2   123.10  3.000
 9KY  C9   C1   N3   123.64  3.000
 9KY  N2   C1   N3   113.25  3.000
 9KY  C1   N2   C6   106.29  3.000
 9KY  C1   N2   C5   124.41  3.000
 9KY  C6   N2   C5   128.52  3.000
 9KY  H13  N8   C14  117.07  3.000
 9KY  H13  N8   C4   118.58  3.000
 9KY  C14  N8   C4   124.10  3.000
 9KY  H14  C14  C25  108.48  3.000
 9KY  H14  C14  N8   107.47  3.000
 9KY  C25  C14  N8   109.47  3.000
 9KY  H14  C14  C24  108.89  3.000
 9KY  C25  C14  C24  110.95  3.000
 9KY  N8   C14  C24  111.47  3.000
 9KY  H16  C31  H15  106.37  3.000
 9KY  H16  C31  C32  109.37  3.000
 9KY  H15  C31  C32  110.51  3.000
 9KY  H16  C31  C24  109.51  3.000
 9KY  H15  C31  C24  109.78  3.000
 9KY  C32  C31  C24  111.18  3.000
 9KY  H18  C32  H17  106.60  3.000
 9KY  H18  C32  C30  110.09  3.000
 9KY  H17  C32  C30  109.43  3.000
 9KY  H18  C32  C31  110.28  3.000
 9KY  H17  C32  C31  109.31  3.000
 9KY  C30  C32  C31  111.03  3.000
 9KY  H20  C30  H19  106.51  3.000
 9KY  H20  C30  C25  109.11  3.000
 9KY  H19  C30  C25  109.71  3.000
 9KY  H20  C30  C32  109.23  3.000
 9KY  H19  C30  C32  110.51  3.000
 9KY  C25  C30  C32  111.63  3.000
 9KY  H22  C25  H21  106.90  3.000
 9KY  H22  C25  C30  109.43  3.000
 9KY  H21  C25  C30  110.45  3.000
 9KY  H22  C25  C14  109.14  3.000
 9KY  H21  C25  C14  109.87  3.000
 9KY  C30  C25  C14  110.96  3.000
 9KY  H23  C11  C23  108.59  3.000
 9KY  H23  C11  C22  107.13  3.000
 9KY  C23  C11  C22  110.43  3.000
 9KY  H23  C11  C5   109.78  3.000
 9KY  C22  C11  C5   108.97  3.000
 9KY  C23  C11  C5   111.82  3.000
 9KY  H25  C29  H24  106.48  3.000
 9KY  H25  C29  C33  110.50  3.000
 9KY  H24  C29  C33  109.46  3.000
 9KY  H25  C29  C22  109.61  3.000
 9KY  H24  C29  C22  109.27  3.000
 9KY  C33  C29  C22  111.38  3.000
 9KY  H27  C33  H26  106.47  3.000
 9KY  H27  C33  C29  110.29  3.000
 9KY  H26  C33  C29  109.34  3.000
 9KY  H27  C33  C28  110.29  3.000
 9KY  H26  C33  C28  109.32  3.000
 9KY  C29  C33  C28  111.01  3.000
 9KY  H29  C23  H28  106.57  3.000
 9KY  H29  C23  C11  109.26  3.000
 9KY  H28  C23  C11  110.78  3.000
 9KY  H29  C23  C28  109.28  3.000
 9KY  H28  C23  C28  109.44  3.000
 9KY  C11  C23  C28  111.39  3.000
 9KY  H30  C19  C27  121.47  3.000
 9KY  H30  C19  C7   120.54  3.000
 9KY  C27  C19  C7   117.99  3.000
 9KY  H31  C27  C19  119.75  3.000
 9KY  H31  C27  C26  119.32  3.000
 9KY  C19  C27  C26  120.93  3.000
 9KY  H32  C18  C26  120.22  3.000
 9KY  H32  C18  C6   122.62  3.000
 9KY  C26  C18  C6   117.16  3.000
 9KY  C12  C9   C1   119.46  3.000
 9KY  C12  C9   C13  118.92  3.000
 9KY  C1   C9   C13  121.61  3.000
 9KY  H33  C12  C9   119.69  3.000
 9KY  H33  C12  C15  119.63  3.000
 9KY  C9   C12  C15  120.67  3.000
 9KY  H34  C16  C17  119.80  3.000
 9KY  H34  C16  C13  119.22  3.000
 9KY  C17  C16  C13  120.97  3.000
 9KY  H35  O20  C21  108.18  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
 9KY  CONST_01  C6   N2   C1   N3     0.00   0.0  0
 9KY  CONST_04  C18  C6   C7   N3   180.00   0.0  0
 9KY  CONST_05  N2   C6   C7   N3     0.00   0.0  0
 9KY  CONST_06  C27  C19  C7   N3   180.00   0.0  0
 9KY  CONST_07  C27  C26  C18  C6     0.00   0.0  0
 9KY  CONST_08  C9   C1   N2   C6   180.00   0.0  0
 9KY  CONST_09  C27  C19  C7   C6     0.00   0.0  0
 9KY  CONST_10  C1   N3   C7   C6     0.00   0.0  0
 9KY  CONST_11  C26  C18  C6   C7     0.00   0.0  0
 9KY  CONST_12  C1   N2   C6   C7     0.00   0.0  0
 9KY  CONST_13  C26  C27  C19  C7     0.00   0.0  0
 9KY  CONST_14  N2   C1   N3   C7     0.00   0.0  0
 9KY  CONST_15  C9   C1   N3   C7   180.00   0.0  0
 9KY  CONST_16  C15  C17  C16  C13    0.00   0.0  0
 9KY  CONST_18  C15  C12  C9   C13    0.00   0.0  0
 9KY  CONST_19  C1   C9   C12  C15  180.00   0.0  0
 9KY  CONST_20  C9   C13  C16  C17    0.00   0.0  0
 9KY  CONST_21  C9   C12  C15  C17    0.00   0.0  0
 9KY  CONST_22  N2   C6   C18  C26  180.00   0.0  0
 9KY  CONST_23  C18  C6   N2   C1   180.00   0.0  0
 9KY  CONST_24  C16  C13  C9   C1   180.00   0.0  0
 9KY  CONST_25  C19  C7   N3   C1   180.00   0.0  0
 9KY  CONST_26  C19  C7   C6   N2   180.00   0.0  0
 9KY  CONST_28  C18  C26  C27  C19    0.00   0.0  0
 9KY  CONST_29  C18  C6   C7   C19    0.00   0.0  0
 9KY  CONST_30  C16  C13  C9   C12    0.00   0.0  0
 9KY  CONST_31  C16  C17  C15  C12    0.00   0.0  0
 9KY  CONST_32  C5   N2   C1   N3   180.00   0.0  0
 9KY  CONST_33  C18  C6   N2   C5     0.00   0.0  0
 9KY  CONST_34  C7   C6   N2   C5   180.00   0.0  0
 9KY  CONST_35  C9   C1   N2   C5     0.00   0.0  0
 9KY  CONST_36  C21  C17  C16  C13  180.00   0.0  0
 9KY  CONST_37  C12  C15  C17  C21  180.00   0.0  0
 9KY  CONST_38  H30  C19  C7   N3     0.00   0.0  0
 9KY  CONST_39  H10  C26  C18  C6   180.00   0.0  0
 9KY  CONST_40  H32  C18  C6   C7   180.00   0.0  0
 9KY  CONST_41  H31  C27  C19  C7   180.00   0.0  0
 9KY  CONST_42  H33  C12  C9   C13  180.00   0.0  0
 9KY  CONST_43  H34  C16  C17  C15  180.00   0.0  0
 9KY  CONST_44  H2   C13  C16  C17  180.00   0.0  0
 9KY  CONST_45  H3   C15  C12  C9   180.00   0.0  0
 9KY  CONST_46  C14  N8   C4   C5   180.00   0.0  0
 9KY  CONST_47  C14  N8   C4   O10    0.00   0.0  0
 9KY  CONST_48  H13  N8   C4   C5     0.00   0.0  0
 9KY  Var_01    C28  C33  C29  C22   54.81  30.0  1
 9KY  Var_02    C30  C32  C31  C24  -55.28  30.0  1
 9KY  Var_03    C32  C30  C25  C14  -55.56  30.0  1
 9KY  Var_04    C32  C31  C24  C14   55.86  30.0  1
 9KY  Var_05    C25  C30  C32  C31   55.30  30.0  1
 9KY  Var_06    C33  C28  C23  C11   55.59  30.0  1
 9KY  Var_07    C33  C29  C22  C11  -55.54  30.0  1
 9KY  Var_08    C23  C28  C33  C29  -55.00  30.0  1
 9KY  Var_09    O20  C21  C17  C15    3.73  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
 9KY  chir_01  C5   C11  C4   N2   negativ
 9KY  chir_02  C14  N8   C25  C24  negativ
 9KY  chir_03  C11  C5   C22  C23  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
 9KY  plan-1  C13  0.020
 9KY  plan-1  C15  0.020
 9KY  plan-1  C17  0.020
 9KY  plan-1  C21  0.020
 9KY  plan-1  C1   0.020
 9KY  plan-1  C9   0.020
 9KY  plan-1  C12  0.020
 9KY  plan-1  C16  0.020
 9KY  plan-1  H3   0.020
 9KY  plan-1  H33  0.020
 9KY  plan-1  H34  0.020
 9KY  plan-1  H2   0.020
 9KY  plan-2  C4   0.020
 9KY  plan-2  C5   0.020
 9KY  plan-2  N8   0.020
 9KY  plan-2  C14  0.020
 9KY  plan-2  H13  0.020
 9KY  plan-2  O10  0.020
 9KY  plan-3  N3   0.020
 9KY  plan-3  C5   0.020
 9KY  plan-3  C6   0.020
 9KY  plan-3  C7   0.020
 9KY  plan-3  C26  0.020
 9KY  plan-3  C1   0.020
 9KY  plan-3  N2   0.020
 9KY  plan-3  C19  0.020
 9KY  plan-3  C27  0.020
 9KY  plan-3  C18  0.020
 9KY  plan-3  C9   0.020
 9KY  plan-3  H10  0.020
 9KY  plan-3  H30  0.020
 9KY  plan-3  H31  0.020
 9KY  plan-3  H32  0.020

