# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 16 21:15:45 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: trans-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)cyclohexyl hydrogen sulfate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)O[C@@H]1CC[C@H](CC1)NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(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
 9LP  9LP  'trans-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)cyclohexyl hydrogen sulfate'  ligand  68  39  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9LP
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
 9LP  C4    C   CH2    0  -0.428  -0.7081  -2.5706   2.1000
 9LP  C5    C   CH1    0  -0.290  -1.9622  -1.9798   1.4481
 9LP  C6    C   CH2    0  -0.431  -3.0866  -1.8995   2.4834
 9LP  C7    C   CH1    0  -0.203  -1.6630  -0.6023   0.8555
 9LP  C8    C   C      0   0.563  -0.5155  -0.6376  -0.1603
 9LP  C13   C   CR5    0   0.438  -2.7622   1.3783  -0.1401
 9LP  C15   C   CR6    0   0.382  -6.0010  -0.8547  -2.1945
 9LP  C17   C   CR16   0  -0.469  -4.3659  -1.7831  -0.6556
 9LP  C20   C   CR16   0  -0.270  -0.9172   2.9344  -0.6049
 9LP  C21   C   CR16   0  -0.199   0.1002   3.7850  -0.2059
 9LP  C22   C   CR6    0  -0.044   0.3083   3.9968   1.1482
 9LP  C24   C   CR16   0  -0.292  -1.5064   2.5402   1.6921
 9LP  C1    C   CH2    0  -0.434  -3.3903  -3.2664   3.0878
 9LP  C2    C   CH2    0  -0.431  -2.1454  -3.8846   3.7113
 9LP  C3    C   CH2    0  -0.433  -1.0013  -3.9398   2.7064
 9LP  O10   O   O      0  -0.473  -0.7023  -1.0314  -1.3004
 9LP  N28   N   NH1    0  -0.637   0.6511  -0.1810   0.3043
 9LP  C29   C   CH1    0  -0.033   1.8580  -0.0569  -0.4911
 9LP  C30   C   CH2    0  -0.448   2.5812  -1.3918  -0.6668
 9LP  C31   C   CH2    0  -0.461   3.8607  -1.2129  -1.4776
 9LP  C32   C   CH1    0   0.068   4.7731  -0.1868  -0.8251
 9LP  C33   C   CH2    0  -0.453   4.0639   1.1455  -0.6368
 9LP  C34   C   CH2    0  -0.485   2.7781   0.9699   0.1616
 9LP  O35   O   OC2    0  -0.630   5.9231  -0.0048  -1.6567
 9LP  S36   S   S      0   1.563   7.4003  -0.1547  -0.9663
 9LP  O37   O   OS    -1  -0.745   7.4630  -1.5277  -0.4564
 9LP  O38   O   OS     0  -0.738   8.2653   0.1085  -2.1144
 9LP  O39   O   OS     0  -0.744   7.4568   0.8629   0.0880
 9LP  N9    N   NR5    0  -0.548  -2.7952   0.0461   0.1979
 9LP  C12   C   CR56   0   0.369  -3.8254  -0.5024  -0.5394
 9LP  C11   C   CR56   0   0.128  -4.3810   0.5771  -1.2466
 9LP  N14   N   N      0  -0.454  -3.6900   1.7277  -0.9808
 9LP  C19   C   CR6    0  -0.018  -1.7178   2.2954   0.3379
 9LP  C23   C   CR16   0  -0.198  -0.4915   3.3888   2.1040
 9LP  C18   C   CR16   0  -0.493  -5.4833   0.4092  -2.0843
 9LP  C16   C   CR6    0   0.410  -5.4476  -1.9273  -1.4909
 9LP  F26   F   F      0  -0.310  -6.0038  -3.1355  -1.6446
 9LP  F27   F   F      0  -0.311  -7.0570  -1.0923  -2.9834
 9LP  H1    H   HCH2   0   0.248   0.1007  -2.6685   1.3730
 9LP  H2    H   HCH2   0   0.221  -0.3476  -1.8919   2.8821
 9LP  H3    H   HCH1   0   0.249  -2.2415  -2.6641   0.6413
 9LP  H4    H   HCH2   0   0.226  -2.7754  -1.2113   3.2784
 9LP  H5    H   HCH2   0   0.246  -3.9966  -1.4765   2.0535
 9LP  H6    H   HCH1   0   0.282  -1.3802   0.0342   1.6966
 9LP  H7    H   HCR6   0   0.293  -3.9882  -2.6544  -0.1442
 9LP  H9    H   HCR6   0   0.290   0.7274   4.2678  -0.9426
 9LP  H10   H   HCR6   0   0.280  -2.1405   2.0783   2.4387
 9LP  H11   H   HCH2   0   0.235  -4.1827  -3.1689   3.8329
 9LP  H12   H   HCH2   0   0.214  -3.7799  -3.9299   2.3076
 9LP  H13   H   HCH2   0   0.212  -1.8396  -3.2869   4.5768
 9LP  H14   H   HCH2   0   0.231  -2.3662  -4.8858   4.0886
 9LP  H15   H   HCH2   0   0.216  -1.2549  -4.6391   1.9024
 9LP  H16   H   HCH2   0   0.235  -0.0974  -4.3288   3.1799
 9LP  H17   H   HNH1   0   0.400   0.6957   0.1252   1.2636
 9LP  H18   H   HCH1   0   0.240   1.5680   0.3166  -1.4790
 9LP  H19   H   HCH2   0   0.225   2.8169  -1.8020   0.3211
 9LP  H20   H   HCH2   0   0.248   1.9264  -2.1113  -1.1616
 9LP  H21   H   HCH2   0   0.245   4.3842  -2.1670  -1.5680
 9LP  H22   H   HCH2   0   0.226   3.6107  -0.8845  -2.4922
 9LP  H23   H   HCH1   0   0.220   5.0662  -0.5706   0.1600
 9LP  H24   H   HCH2   0   0.246   4.7249   1.8477  -0.1252
 9LP  H25   H   HCH2   0   0.226   3.8324   1.5747  -1.6174
 9LP  H26   H   HCH2   0   0.254   2.2603   1.9273   0.2511
 9LP  H27   H   HCH2   0   0.234   3.0179   0.6436   1.1804
 9LP  H28   H   HCR6   0   0.289  -0.3316   3.5756   3.1569
 9LP  H29   H   HCR6   0   0.292  -5.9105   1.2405  -2.6293
 9LP  CL25  CL  CL     0  -0.115   1.5974   5.0332   1.6540
 9LP  H8    H   HCR6   0   0.273  -1.0758   2.7539  -1.6598

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
 9LP  O39   S36  deloc     1.466  0.020  1.466
 9LP  S36   O38  deloc     1.461  0.020  1.461
 9LP  S36   O35  single    1.637  0.020  1.637
 9LP  S36   O37  deloc     1.466  0.020  1.466
 9LP  C31   C30  single    1.525  0.020  1.525
 9LP  C31   C32  single    1.520  0.020  1.520
 9LP  O35   C32  single    1.431  0.020  1.431
 9LP  C30   C29  single    1.528  0.020  1.528
 9LP  C32   C33  single    1.521  0.020  1.521
 9LP  C23   C24  aromatic  1.386  0.020  1.386
 9LP  C23   C22  aromatic  1.387  0.020  1.387
 9LP  C24   C19  aromatic  1.392  0.020  1.392
 9LP  CL25  C22  single    1.730  0.020  1.730
 9LP  N14   C11  aromatic  1.368  0.020  1.368
 9LP  N14   C13  aromatic  1.300  0.020  1.300
 9LP  C22   C21  aromatic  1.386  0.020  1.386
 9LP  C18   C11  aromatic  1.395  0.020  1.395
 9LP  C18   C15  aromatic  1.370  0.020  1.370
 9LP  C29   N28  single    1.451  0.020  1.451
 9LP  C29   C34  single    1.525  0.020  1.525
 9LP  C19   C13  single    1.470  0.020  1.470
 9LP  C19   C20  aromatic  1.392  0.020  1.392
 9LP  C11   C12  aromatic  1.405  0.020  1.405
 9LP  C33   C34  single    1.524  0.020  1.524
 9LP  F27   C15  single    1.339  0.020  1.339
 9LP  C13   N9   aromatic  1.375  0.020  1.375
 9LP  C21   C20  aromatic  1.385  0.020  1.385
 9LP  N28   C8   single    1.336  0.020  1.336
 9LP  C15   C16  aromatic  1.397  0.020  1.397
 9LP  C12   N9   aromatic  1.381  0.020  1.381
 9LP  C12   C17  aromatic  1.395  0.020  1.395
 9LP  N9    C7   single    1.461  0.020  1.461
 9LP  C16   C17  aromatic  1.374  0.020  1.374
 9LP  C16   F26  single    1.339  0.020  1.339
 9LP  C8    C7   single    1.533  0.020  1.533
 9LP  C8    O10  double    1.221  0.020  1.221
 9LP  C7    C5   single    1.529  0.020  1.529
 9LP  C5    C6   single    1.531  0.020  1.531
 9LP  C5    C4   single    1.532  0.020  1.532
 9LP  C6    C1   single    1.525  0.020  1.525
 9LP  C4    C3   single    1.526  0.020  1.526
 9LP  C1    C2   single    1.523  0.020  1.523
 9LP  C3    C2   single    1.524  0.020  1.524
 9LP  C4    H1   single    0.970  0.020  1.090
 9LP  C4    H2   single    0.970  0.020  1.090
 9LP  C5    H3   single    0.970  0.020  1.090
 9LP  C6    H4   single    0.970  0.020  1.090
 9LP  C6    H5   single    0.970  0.020  1.090
 9LP  C7    H6   single    0.970  0.020  1.090
 9LP  C17   H7   single    0.930  0.020  1.080
 9LP  C20   H8   single    0.930  0.020  1.080
 9LP  C21   H9   single    0.930  0.020  1.080
 9LP  C24   H10  single    0.930  0.020  1.080
 9LP  C1    H11  single    0.970  0.020  1.090
 9LP  C1    H12  single    0.970  0.020  1.090
 9LP  C2    H13  single    0.970  0.020  1.090
 9LP  C2    H14  single    0.970  0.020  1.090
 9LP  C3    H15  single    0.970  0.020  1.090
 9LP  C3    H16  single    0.970  0.020  1.090
 9LP  N28   H17  single    0.860  0.020  1.020
 9LP  C29   H18  single    0.970  0.020  1.090
 9LP  C30   H19  single    0.970  0.020  1.090
 9LP  C30   H20  single    0.970  0.020  1.090
 9LP  C31   H21  single    0.970  0.020  1.090
 9LP  C31   H22  single    0.970  0.020  1.090
 9LP  C32   H23  single    0.970  0.020  1.090
 9LP  C33   H24  single    0.970  0.020  1.090
 9LP  C33   H25  single    0.970  0.020  1.090
 9LP  C34   H26  single    0.970  0.020  1.090
 9LP  C34   H27  single    0.970  0.020  1.090
 9LP  C23   H28  single    0.930  0.020  1.080
 9LP  C18   H29  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
 9LP  H2    C4   H1   106.67  3.000
 9LP  H2    C4   C3   109.57  3.000
 9LP  H1    C4   C3   109.05  3.000
 9LP  H2    C4   C5   109.51  3.000
 9LP  H1    C4   C5   110.96  3.000
 9LP  C3    C4   C5   110.97  3.000
 9LP  H3    C5   C7   109.12  3.000
 9LP  H3    C5   C6   110.12  3.000
 9LP  C7    C5   C6   111.02  3.000
 9LP  H3    C5   C4   106.35  3.000
 9LP  C6    C5   C4   109.50  3.000
 9LP  C7    C5   C4   110.62  3.000
 9LP  H5    C6   H4   106.19  3.000
 9LP  H5    C6   C1   109.72  3.000
 9LP  H4    C6   C1   109.37  3.000
 9LP  H5    C6   C5   111.49  3.000
 9LP  H4    C6   C5   108.35  3.000
 9LP  C1    C6   C5   111.55  3.000
 9LP  H6    C7   N9   106.78  3.000
 9LP  H6    C7   C8   109.27  3.000
 9LP  N9    C7   C8   106.98  3.000
 9LP  H6    C7   C5   106.09  3.000
 9LP  C8    C7   C5   112.49  3.000
 9LP  N9    C7   C5   115.00  3.000
 9LP  N28   C8   O10  124.65  3.000
 9LP  O10   C8   C7   120.78  3.000
 9LP  N28   C8   C7   114.54  3.000
 9LP  C19   C13  N14  123.35  3.000
 9LP  C19   C13  N9   122.80  3.000
 9LP  N14   C13  N9   113.72  3.000
 9LP  F27   C15  C16  118.22  3.000
 9LP  C16   C15  C18  121.20  3.000
 9LP  F27   C15  C18  120.58  3.000
 9LP  H7    C17  C16  118.62  3.000
 9LP  H7    C17  C12  124.51  3.000
 9LP  C16   C17  C12  116.87  3.000
 9LP  H8    C20  C19  119.96  3.000
 9LP  H8    C20  C21  119.41  3.000
 9LP  C19   C20  C21  120.62  3.000
 9LP  H9    C21  C22  120.68  3.000
 9LP  H9    C21  C20  120.27  3.000
 9LP  C22   C21  C20  119.05  3.000
 9LP  CL25  C22  C23  119.41  3.000
 9LP  CL25  C22  C21  119.28  3.000
 9LP  C23   C22  C21  121.31  3.000
 9LP  H10   C24  C23  119.02  3.000
 9LP  H10   C24  C19  120.44  3.000
 9LP  C23   C24  C19  120.53  3.000
 9LP  H12   C1   H11  106.37  3.000
 9LP  H12   C1   C2   109.65  3.000
 9LP  H11   C1   C2   110.48  3.000
 9LP  H12   C1   C6   109.35  3.000
 9LP  H11   C1   C6   109.57  3.000
 9LP  C2    C1   C6   111.30  3.000
 9LP  H14   C2   H13  106.47  3.000
 9LP  H14   C2   C3   110.26  3.000
 9LP  H13   C2   C3   109.34  3.000
 9LP  H14   C2   C1   110.37  3.000
 9LP  H13   C2   C1   109.27  3.000
 9LP  C3    C2   C1   111.00  3.000
 9LP  H16   C3   H15  106.41  3.000
 9LP  H16   C3   C2   110.39  3.000
 9LP  H15   C3   C2   109.47  3.000
 9LP  H16   C3   C4   109.44  3.000
 9LP  H15   C3   C4   109.00  3.000
 9LP  C2    C3   C4   111.95  3.000
 9LP  H17   N28  C29  117.32  3.000
 9LP  H17   N28  C8   118.25  3.000
 9LP  C29   N28  C8   124.40  3.000
 9LP  H18   C29  C34  108.43  3.000
 9LP  H18   C29  C30  108.63  3.000
 9LP  C34   C29  C30  110.59  3.000
 9LP  H18   C29  N28  107.66  3.000
 9LP  C34   C29  N28  108.95  3.000
 9LP  C30   C29  N28  112.46  3.000
 9LP  H20   C30  H19  106.92  3.000
 9LP  H20   C30  C31  109.85  3.000
 9LP  H19   C30  C31  110.05  3.000
 9LP  H20   C30  C29  110.12  3.000
 9LP  H19   C30  C29  108.98  3.000
 9LP  C31   C30  C29  110.83  3.000
 9LP  H22   C31  H21  107.14  3.000
 9LP  H22   C31  C32  109.40  3.000
 9LP  H21   C31  C32  109.73  3.000
 9LP  H22   C31  C30  109.64  3.000
 9LP  H21   C31  C30  110.10  3.000
 9LP  C32   C31  C30  110.76  3.000
 9LP  H23   C32  O35  110.58  3.000
 9LP  H23   C32  C33  108.65  3.000
 9LP  O35   C32  C33  109.59  3.000
 9LP  H23   C32  C31  108.04  3.000
 9LP  C33   C32  C31  111.38  3.000
 9LP  O35   C32  C31  108.59  3.000
 9LP  H25   C33  H24  107.19  3.000
 9LP  H25   C33  C34  109.63  3.000
 9LP  H24   C33  C34  109.85  3.000
 9LP  H25   C33  C32  109.33  3.000
 9LP  H24   C33  C32  109.82  3.000
 9LP  C34   C33  C32  110.94  3.000
 9LP  H27   C34  H26  106.76  3.000
 9LP  H27   C34  C33  109.67  3.000
 9LP  H26   C34  C33  110.00  3.000
 9LP  H27   C34  C29  109.22  3.000
 9LP  H26   C34  C29  109.82  3.000
 9LP  C33   C34  C29  111.25  3.000
 9LP  S36   O35  C32  117.93  3.000
 9LP  O39   S36  O38  114.65  3.000
 9LP  O38   S36  O37  114.62  3.000
 9LP  O39   S36  O37  113.47  3.000
 9LP  O37   S36  O35  105.72  3.000
 9LP  O38   S36  O35  100.73  3.000
 9LP  O39   S36  O35  105.93  3.000
 9LP  C12   N9   C13  105.76  3.000
 9LP  C12   N9   C7   129.96  3.000
 9LP  C13   N9   C7   121.47  3.000
 9LP  C11   C12  N9   104.99  3.000
 9LP  N9    C12  C17  134.30  3.000
 9LP  C11   C12  C17  120.68  3.000
 9LP  C18   C11  N14  128.11  3.000
 9LP  C18   C11  C12  121.49  3.000
 9LP  N14   C11  C12  110.40  3.000
 9LP  C11   N14  C13  105.07  3.000
 9LP  C24   C19  C20  119.39  3.000
 9LP  C20   C19  C13  118.35  3.000
 9LP  C24   C19  C13  122.26  3.000
 9LP  H28   C23  C24  120.24  3.000
 9LP  H28   C23  C22  120.67  3.000
 9LP  C24   C23  C22  119.08  3.000
 9LP  H29   C18  C11  121.48  3.000
 9LP  H29   C18  C15  121.26  3.000
 9LP  C11   C18  C15  117.25  3.000
 9LP  F26   C16  C17  119.44  3.000
 9LP  F26   C16  C15  118.06  3.000
 9LP  C17   C16  C15  122.50  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
 9LP  CONST_01  C18   C11  N14  C13  180.00   0.0  0
 9LP  CONST_02  C12   C11  N14  C13    0.00   0.0  0
 9LP  CONST_03  C23   C24  C19  C13  180.00   0.0  0
 9LP  CONST_04  C21   C20  C19  C13  180.00   0.0  0
 9LP  CONST_05  C11   C12  N9   C13    0.00   0.0  0
 9LP  CONST_06  C17   C12  N9   C13  180.00   0.0  0
 9LP  CONST_07  N14   C11  C18  C15  180.00   0.0  0
 9LP  CONST_08  C12   C11  C18  C15    0.00   0.0  0
 9LP  CONST_09  C12   C17  C16  C15    0.00   0.0  0
 9LP  CONST_10  N14   C11  C12  C17  180.00   0.0  0
 9LP  CONST_11  C18   C11  C12  C17    0.00   0.0  0
 9LP  CONST_12  C18   C15  C16  C17    0.00   0.0  0
 9LP  CONST_13  C23   C24  C19  C20    0.00   0.0  0
 9LP  CONST_16  C23   C22  C21  C20    0.00   0.0  0
 9LP  CONST_17  C24   C23  C22  C21    0.00   0.0  0
 9LP  CONST_18  C24   C19  C20  C21    0.00   0.0  0
 9LP  CONST_19  C19   C24  C23  C22    0.00   0.0  0
 9LP  CONST_20  C19   C20  C21  C22    0.00   0.0  0
 9LP  CONST_23  C11   N14  C13  N9     0.00   0.0  0
 9LP  CONST_24  N14   C11  C12  N9     0.00   0.0  0
 9LP  CONST_25  C18   C11  C12  N9   180.00   0.0  0
 9LP  CONST_26  C16   C17  C12  N9   180.00   0.0  0
 9LP  CONST_27  N14   C13  N9   C12    0.00   0.0  0
 9LP  CONST_28  C19   C13  N9   C12  180.00   0.0  0
 9LP  CONST_29  C19   C13  N14  C11  180.00   0.0  0
 9LP  CONST_30  C16   C15  C18  C11    0.00   0.0  0
 9LP  CONST_31  C16   C17  C12  C11    0.00   0.0  0
 9LP  CONST_33  C19   C13  N9   C7     0.00   0.0  0
 9LP  CONST_36  F27   C15  C16  C17  180.00   0.0  0
 9LP  CONST_37  CL25  C22  C21  C20  180.00   0.0  0
 9LP  CONST_38  CL25  C22  C23  C24  180.00   0.0  0
 9LP  CONST_39  F26   C16  C17  C12  180.00   0.0  0
 9LP  CONST_40  F27   C15  C18  C11  180.00   0.0  0
 9LP  CONST_41  F26   C16  C15  C18  180.00   0.0  0
 9LP  CONST_42  H10   C24  C19  C13    0.00   0.0  0
 9LP  CONST_43  H8    C20  C19  C13    0.00   0.0  0
 9LP  CONST_44  H7    C17  C16  C15  180.00   0.0  0
 9LP  CONST_45  H28   C23  C22  C21  180.00   0.0  0
 9LP  CONST_46  H29   C18  C11  C12  180.00   0.0  0
 9LP  CONST_47  H9    C21  C20  C19  180.00   0.0  0
 9LP  CONST_48  C29   N28  C8   C7   180.00   0.0  0
 9LP  CONST_49  C29   N28  C8   O10    0.00   0.0  0
 9LP  CONST_50  H17   N28  C8   C7     0.00   0.0  0
 9LP  Var_01    C1    C2   C3   C4    54.42  30.0  1
 9LP  Var_02    C2    C1   C6   C5    56.51  30.0  1
 9LP  Var_03    C2    C3   C4   C5   -56.20  30.0  1
 9LP  Var_04    C3    C2   C1   C6   -54.22  30.0  1
 9LP  Var_05    C32   C31  C30  C29   56.61  30.0  1
 9LP  Var_06    C32   C33  C34  C29  -55.68  30.0  1
 9LP  Var_07    O39   S36  O35  C32  -59.82  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
 9LP  chir_01  C5   C7   C6   C4   positiv
 9LP  chir_02  C7   N9   C5   C8   negativ
 9LP  chir_03  C29  N28  C30  C34  positiv
 9LP  chir_04  C32  O35  C33  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
 9LP  plan-1  C13   0.020
 9LP  plan-1  C20   0.020
 9LP  plan-1  C21   0.020
 9LP  plan-1  C22   0.020
 9LP  plan-1  C24   0.020
 9LP  plan-1  C19   0.020
 9LP  plan-1  C23   0.020
 9LP  plan-1  H9    0.020
 9LP  plan-1  H10   0.020
 9LP  plan-1  H28   0.020
 9LP  plan-1  CL25  0.020
 9LP  plan-1  H8    0.020
 9LP  plan-2  C7    0.020
 9LP  plan-2  C13   0.020
 9LP  plan-2  C15   0.020
 9LP  plan-2  C17   0.020
 9LP  plan-2  N9    0.020
 9LP  plan-2  C12   0.020
 9LP  plan-2  C11   0.020
 9LP  plan-2  N14   0.020
 9LP  plan-2  C19   0.020
 9LP  plan-2  C18   0.020
 9LP  plan-2  C16   0.020
 9LP  plan-2  F26   0.020
 9LP  plan-2  F27   0.020
 9LP  plan-2  H7    0.020
 9LP  plan-2  H29   0.020
 9LP  plan-3  C7    0.020
 9LP  plan-3  C8    0.020
 9LP  plan-3  O10   0.020
 9LP  plan-3  N28   0.020
 9LP  plan-3  C29   0.020
 9LP  plan-3  H17   0.020

