# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 23 23:15:47 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3-methylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(ccc1NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)C(O)=O
#
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
 OLF  OLF  '4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3-methylbenzoic acid'  ligand  64  38  .  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_OLF
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
 OLF  N1    N   NR5   0  -0.559  -1.7086   0.3323   0.1198
 OLF  C2    C   CR5   0   0.451  -1.3638   1.6614   0.2085
 OLF  N3    N   N     0  -0.454  -2.0051   2.4136  -0.6377
 OLF  C4    C   CR56  0   0.350  -2.6393   0.2445  -0.8930
 OLF  C5    C   CR56  0   0.140  -2.8166   1.5627  -1.3379
 OLF  C6    C   C     0   0.599  -0.0356  -1.3766  -0.1887
 OLF  C7    C   CH1   0  -0.243  -1.0284  -0.7593   0.8023
 OLF  C8    C   CR16  0  -0.441  -3.3371  -0.8197  -1.4589
 OLF  C10   C   CR16  0  -0.478  -3.7213   1.8598  -2.3572
 OLF  C11   C   CR6   0   0.408  -4.2215  -0.5030  -2.4615
 OLF  C12   C   CR6   0   0.334   2.4005  -1.2750  -0.7134
 OLF  C14   C   CR6   0  -0.050  -0.3509   2.1778   1.1388
 OLF  C15   C   CR6   0   0.390  -4.4144   0.8103  -2.9031
 OLF  C16   C   CR6   0  -0.079   4.7749  -1.7924  -2.0882
 OLF  C17   C   CR16  0  -0.292   4.7712  -1.0001  -0.9425
 OLF  C18   C   CR6   0   0.076   3.6091  -0.7260  -0.2436
 OLF  O19   O   O     0  -0.425  -0.4071  -2.1161  -1.0748
 OLF  O20   O   O     0  -0.438   7.1249  -1.6087  -2.3928
 OLF  C21   C   CR16  0  -0.283   2.3926  -2.0717  -1.8580
 OLF  C22   C   CR16  0  -0.252   3.5713  -2.3237  -2.5370
 OLF  C23   C   CH1   0  -0.262  -1.9515  -1.8008   1.4355
 OLF  C24   C   CR16  0  -0.259   0.7008   2.9398   0.6350
 OLF  C25   C   CR16  0  -0.273  -0.4315   1.9571   2.5127
 OLF  F26   F   F     0  -0.306  -4.9255  -1.4751  -3.0528
 OLF  F27   F   F     0  -0.309  -5.2985   1.0197  -3.8865
 OLF  O28   O   OH1   0  -0.571   5.9293  -2.7678  -3.8751
 OLF  C29   C   CR6   0  -0.035   1.5807   3.2010   2.8436
 OLF  C30   C   CR16  0  -0.160   1.6696   3.4523   1.4827
 OLF  C31   C   CR16  0  -0.135   0.5321   2.4613   3.3694
 OLF  CL32  CL  CL    0  -0.099   2.7969   3.8196   3.9027
 OLF  C33   C   CH3   0  -0.763   3.6536   0.1396   0.9826
 OLF  C34   C   CH2   0  -0.414  -1.1106  -2.7639   2.2793
 OLF  C35   C   CH2   0  -0.423  -3.0344  -1.1370   2.2873
 OLF  C36   C   CH2   0  -0.418  -3.8974  -2.1715   3.0011
 OLF  C37   C   CH2   0  -0.424  -1.9817  -3.7894   2.9971
 OLF  C38   C   CH2   0  -0.429  -3.0513  -3.1147   3.8471
 OLF  H7    H   HCH1  0   0.274  -0.4798  -0.3016   1.6259
 OLF  H8    H   HCR6  0   0.277  -3.2080  -1.8504  -1.1659
 OLF  HN9   H   HNH1  0   0.413   1.3911  -0.3698   0.8057
 OLF  H10   H   HCR6  0   0.269  -3.8707   2.8724  -2.7074
 OLF  H17   H   HCR6  0   0.239   5.7022  -0.5815  -0.5823
 OLF  H21   H   HCR6  0   0.283   1.4757  -2.4977  -2.2278
 OLF  H22   H   HCR6  0   0.256   3.5309  -2.9435  -3.4215
 OLF  H23   H   HCH1  0   0.239  -2.4350  -2.3928   0.6533
 OLF  H24   H   HCR6  0   0.248   0.7740   3.1262  -0.4279
 OLF  H25   H   HCR6  0   0.259  -1.2616   1.4031   2.9317
 OLF  H30   H   HCR6  0   0.271   2.4885   4.0326   1.0814
 OLF  H31   H   HCR6  0   0.263   0.4590   2.2823   4.4326
 OLF  H33   H   HCH3  0   0.239   3.2921  -0.3830   1.8720
 OLF  H33A  H   HCH3  0   0.266   4.6731   0.4535   1.1948
 OLF  H33B  H   HCH3  0   0.265   3.0622   1.0521   0.8661
 OLF  H34   H   HCH2  0   0.241  -0.3801  -3.2833   1.6536
 OLF  H34A  H   HCH2  0   0.209  -0.5398  -2.1933   3.0220
 OLF  H35   H   HCH2  0   0.213  -2.5612  -0.4896   3.0355
 OLF  H35A  H   HCH2  0   0.246  -3.6676  -0.4940   1.6729
 OLF  H36   H   HCH2  0   0.232  -4.6401  -1.6633   3.6198
 OLF  H36A  H   HCH2  0   0.209  -4.4562  -2.7505   2.2578
 OLF  H37   H   HCH2  0   0.210  -2.4635  -4.4367   2.2565
 OLF  H37A  H   HCH2  0   0.232  -1.3523  -4.4361   3.6118
 OLF  H38   H   HCH2  0   0.207  -2.5734  -2.5488   4.6542
 OLF  H38A  H   HCH2  0   0.229  -3.6834  -3.8662   4.3257
 OLF  H28   H   HOH1  0   0.463   6.7922  -2.8954  -4.2943
 OLF  N9    N   NH1   0  -0.755   1.2464  -0.9764   0.0144
 OLF  C13   C   C     0   0.527   6.0610  -2.0335  -2.7786

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
 OLF  N1   C2    aromatic  1.376  0.020  1.376
 OLF  N1   C4    aromatic  1.378  0.020  1.378
 OLF  N1   C7    single    1.456  0.020  1.456
 OLF  C2   N3    aromatic  1.301  0.020  1.301
 OLF  C2   C14   single    1.469  0.020  1.469
 OLF  N3   C5    aromatic  1.369  0.020  1.369
 OLF  C4   C5    aromatic  1.402  0.020  1.402
 OLF  C4   C8    aromatic  1.393  0.020  1.393
 OLF  C5   C10   aromatic  1.395  0.020  1.395
 OLF  C6   C7    single    1.533  0.020  1.533
 OLF  C6   N9    single    1.358  0.020  1.358
 OLF  C6   O19   double    1.212  0.020  1.212
 OLF  C7   C23   single    1.529  0.020  1.529
 OLF  C8   C11   aromatic  1.374  0.020  1.374
 OLF  N9   C12   single    1.397  0.020  1.397
 OLF  C10  C15   aromatic  1.371  0.020  1.371
 OLF  C11  C15   aromatic  1.399  0.020  1.399
 OLF  C11  F26   single    1.338  0.020  1.338
 OLF  C12  C18   aromatic  1.408  0.020  1.408
 OLF  C12  C21   aromatic  1.395  0.020  1.395
 OLF  C13  C16   single    1.479  0.020  1.479
 OLF  C13  O20   double    1.209  0.020  1.209
 OLF  C13  O28   single    1.326  0.020  1.326
 OLF  C14  C24   aromatic  1.393  0.020  1.393
 OLF  C14  C25   aromatic  1.394  0.020  1.394
 OLF  C15  F27   single    1.339  0.020  1.339
 OLF  C16  C17   aromatic  1.393  0.020  1.393
 OLF  C16  C22   aromatic  1.390  0.020  1.390
 OLF  C17  C18   aromatic  1.383  0.020  1.383
 OLF  C18  C33   single    1.502  0.020  1.502
 OLF  C21  C22   aromatic  1.383  0.020  1.383
 OLF  C23  C34   single    1.532  0.020  1.532
 OLF  C23  C35   single    1.529  0.020  1.529
 OLF  C24  C30   aromatic  1.386  0.020  1.386
 OLF  C25  C31   aromatic  1.384  0.020  1.384
 OLF  C29  C30   aromatic  1.387  0.020  1.387
 OLF  C29  C31   aromatic  1.387  0.020  1.387
 OLF  C29  CL32  single    1.727  0.020  1.727
 OLF  C34  C37   single    1.525  0.020  1.525
 OLF  C35  C36   single    1.525  0.020  1.525
 OLF  C36  C38   single    1.524  0.020  1.524
 OLF  C37  C38   single    1.524  0.020  1.524
 OLF  C7   H7    single    0.970  0.020  1.090
 OLF  C8   H8    single    0.930  0.020  1.080
 OLF  N9   HN9   single    0.860  0.020  1.020
 OLF  C10  H10   single    0.930  0.020  1.080
 OLF  C17  H17   single    0.930  0.020  1.080
 OLF  C21  H21   single    0.930  0.020  1.080
 OLF  C22  H22   single    0.930  0.020  1.080
 OLF  C23  H23   single    0.970  0.020  1.090
 OLF  C24  H24   single    0.930  0.020  1.080
 OLF  C25  H25   single    0.930  0.020  1.080
 OLF  C30  H30   single    0.930  0.020  1.080
 OLF  C31  H31   single    0.930  0.020  1.080
 OLF  C33  H33   single    0.970  0.020  1.090
 OLF  C33  H33A  single    0.970  0.020  1.090
 OLF  C33  H33B  single    0.970  0.020  1.090
 OLF  C34  H34   single    0.970  0.020  1.090
 OLF  C34  H34A  single    0.970  0.020  1.090
 OLF  C35  H35   single    0.970  0.020  1.090
 OLF  C35  H35A  single    0.970  0.020  1.090
 OLF  C36  H36   single    0.970  0.020  1.090
 OLF  C36  H36A  single    0.970  0.020  1.090
 OLF  C37  H37   single    0.970  0.020  1.090
 OLF  C37  H37A  single    0.970  0.020  1.090
 OLF  C38  H38   single    0.970  0.020  1.090
 OLF  C38  H38A  single    0.970  0.020  1.090
 OLF  O28  H28   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
 OLF  C7    N1   C4    127.74  3.000
 OLF  C7    N1   C2    125.23  3.000
 OLF  C4    N1   C2    106.15  3.000
 OLF  C14   C2   N3    123.26  3.000
 OLF  C14   C2   N1    123.59  3.000
 OLF  N3    C2   N1    113.14  3.000
 OLF  C5    N3   C2    105.39  3.000
 OLF  C8    C4   C5    121.74  3.000
 OLF  C8    C4   N1    133.28  3.000
 OLF  C5    C4   N1    104.98  3.000
 OLF  C10   C5   C4    120.93  3.000
 OLF  C10   C5   N3    128.75  3.000
 OLF  C4    C5   N3    110.32  3.000
 OLF  O19   C6   N9    125.32  3.000
 OLF  O19   C6   C7    121.32  3.000
 OLF  N9    C6   C7    113.33  3.000
 OLF  H7    C7   C23   106.08  3.000
 OLF  H7    C7   C6    109.37  3.000
 OLF  C23   C7   C6    112.61  3.000
 OLF  H7    C7   N1    105.92  3.000
 OLF  C23   C7   N1    115.00  3.000
 OLF  C6    C7   N1    107.55  3.000
 OLF  H8    C8   C11   119.68  3.000
 OLF  H8    C8   C4    124.02  3.000
 OLF  C11   C8   C4    116.29  3.000
 OLF  H10   C10  C15   121.18  3.000
 OLF  H10   C10  C5    121.70  3.000
 OLF  C15   C10  C5    117.12  3.000
 OLF  F26   C11  C15   118.04  3.000
 OLF  F26   C11  C8    119.58  3.000
 OLF  C15   C11  C8    122.38  3.000
 OLF  C21   C12  C18   120.10  3.000
 OLF  C21   C12  N9    123.03  3.000
 OLF  C18   C12  N9    116.87  3.000
 OLF  C25   C14  C24   119.13  3.000
 OLF  C25   C14  C2    121.92  3.000
 OLF  C24   C14  C2    118.93  3.000
 OLF  F27   C15  C11   118.02  3.000
 OLF  F27   C15  C10   120.43  3.000
 OLF  C11   C15  C10   121.55  3.000
 OLF  C22   C16  C17   118.73  3.000
 OLF  C22   C16  C13   122.67  3.000
 OLF  C17   C16  C13   118.61  3.000
 OLF  H17   C17  C18   118.54  3.000
 OLF  H17   C17  C16   119.43  3.000
 OLF  C18   C17  C16   122.03  3.000
 OLF  C33   C18  C17   120.12  3.000
 OLF  C33   C18  C12   121.51  3.000
 OLF  C17   C18  C12   118.37  3.000
 OLF  H21   C21  C22   119.01  3.000
 OLF  H21   C21  C12   120.85  3.000
 OLF  C22   C21  C12   120.14  3.000
 OLF  H22   C22  C21   118.31  3.000
 OLF  H22   C22  C16   121.05  3.000
 OLF  C21   C22  C16   120.64  3.000
 OLF  H23   C23  C35   108.68  3.000
 OLF  H23   C23  C34   107.24  3.000
 OLF  C35   C23  C34   110.78  3.000
 OLF  H23   C23  C7    109.84  3.000
 OLF  C35   C23  C7    111.25  3.000
 OLF  C34   C23  C7    108.96  3.000
 OLF  H24   C24  C30   119.35  3.000
 OLF  H24   C24  C14   120.06  3.000
 OLF  C30   C24  C14   120.59  3.000
 OLF  H25   C25  C31   118.73  3.000
 OLF  H25   C25  C14   120.46  3.000
 OLF  C31   C25  C14   120.80  3.000
 OLF  H28   O28  C13   110.03  3.000
 OLF  CL32  C29  C31   119.40  3.000
 OLF  CL32  C29  C30   119.45  3.000
 OLF  C31   C29  C30   121.14  3.000
 OLF  H30   C30  C29   120.67  3.000
 OLF  H30   C30  C24   120.08  3.000
 OLF  C29   C30  C24   119.25  3.000
 OLF  H31   C31  C29   120.83  3.000
 OLF  H31   C31  C25   120.10  3.000
 OLF  C29   C31  C25   119.07  3.000
 OLF  H33B  C33  H33A  106.67  3.000
 OLF  H33B  C33  H33   107.86  3.000
 OLF  H33A  C33  H33   106.81  3.000
 OLF  H33B  C33  C18   112.21  3.000
 OLF  H33A  C33  C18   110.70  3.000
 OLF  H33   C33  C18   112.27  3.000
 OLF  H34A  C34  H34   106.68  3.000
 OLF  H34A  C34  C37   109.17  3.000
 OLF  H34   C34  C37   109.37  3.000
 OLF  H34A  C34  C23   109.37  3.000
 OLF  H34   C34  C23   110.50  3.000
 OLF  C37   C34  C23   111.62  3.000
 OLF  H35A  C35  H35   106.65  3.000
 OLF  H35A  C35  C36   109.56  3.000
 OLF  H35   C35  C36   108.99  3.000
 OLF  H35A  C35  C23   110.66  3.000
 OLF  H35   C35  C23   109.31  3.000
 OLF  C36   C35  C23   111.53  3.000
 OLF  H36A  C36  H36   106.47  3.000
 OLF  H36A  C36  C38   109.44  3.000
 OLF  H36   C36  C38   110.56  3.000
 OLF  H36A  C36  C35   109.25  3.000
 OLF  H36   C36  C35   109.54  3.000
 OLF  C38   C36  C35   111.45  3.000
 OLF  H37A  C37  H37   106.51  3.000
 OLF  H37A  C37  C38   110.66  3.000
 OLF  H37   C37  C38   109.28  3.000
 OLF  H37A  C37  C34   109.51  3.000
 OLF  H37   C37  C34   109.30  3.000
 OLF  C38   C37  C34   111.46  3.000
 OLF  H38A  C38  H38   106.57  3.000
 OLF  H38A  C38  C37   110.24  3.000
 OLF  H38   C38  C37   109.48  3.000
 OLF  H38A  C38  C36   110.35  3.000
 OLF  H38   C38  C36   109.36  3.000
 OLF  C37   C38  C36   110.74  3.000
 OLF  HN9   N9   C12   114.79  3.000
 OLF  HN9   N9   C6    115.49  3.000
 OLF  C12   N9   C6    129.72  3.000
 OLF  O28   C13  O20   123.09  3.000
 OLF  O28   C13  C16   112.94  3.000
 OLF  O20   C13  C16   123.98  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
 OLF  CONST_01  C5    N3   C2   N1     0.00   0.0  0
 OLF  CONST_04  N3    C5   C4   N1     0.00   0.0  0
 OLF  CONST_05  C10   C5   C4   N1   180.00   0.0  0
 OLF  CONST_06  C11   C8   C4   N1   180.00   0.0  0
 OLF  CONST_07  C5    C4   N1   C2     0.00   0.0  0
 OLF  CONST_08  C8    C4   N1   C2   180.00   0.0  0
 OLF  CONST_09  C4    C5   N3   C2     0.00   0.0  0
 OLF  CONST_10  C10   C5   N3   C2   180.00   0.0  0
 OLF  CONST_11  C30   C24  C14  C2   180.00   0.0  0
 OLF  CONST_12  C31   C25  C14  C2   180.00   0.0  0
 OLF  CONST_13  C4    N1   C2   N3     0.00   0.0  0
 OLF  CONST_16  C8    C4   C5   N3   180.00   0.0  0
 OLF  CONST_17  C15   C10  C5   N3   180.00   0.0  0
 OLF  CONST_18  C14   C2   N1   C4   180.00   0.0  0
 OLF  CONST_19  C15   C10  C5   C4     0.00   0.0  0
 OLF  CONST_20  C15   C11  C8   C4     0.00   0.0  0
 OLF  CONST_21  C14   C2   N3   C5   180.00   0.0  0
 OLF  CONST_22  C11   C8   C4   C5     0.00   0.0  0
 OLF  CONST_23  C11   C15  C10  C5     0.00   0.0  0
 OLF  CONST_24  C10   C5   C4   C8     0.00   0.0  0
 OLF  CONST_25  C10   C15  C11  C8     0.00   0.0  0
 OLF  CONST_26  C16   C17  C18  C12    0.00   0.0  0
 OLF  CONST_27  C16   C22  C21  C12    0.00   0.0  0
 OLF  CONST_28  C29   C30  C24  C14    0.00   0.0  0
 OLF  CONST_29  C29   C31  C25  C14    0.00   0.0  0
 OLF  CONST_30  C21   C22  C16  C17    0.00   0.0  0
 OLF  CONST_31  C21   C12  C18  C17    0.00   0.0  0
 OLF  CONST_32  C22   C21  C12  C18    0.00   0.0  0
 OLF  CONST_33  C22   C16  C17  C18    0.00   0.0  0
 OLF  CONST_34  C31   C25  C14  C24    0.00   0.0  0
 OLF  CONST_35  C31   C29  C30  C24    0.00   0.0  0
 OLF  CONST_36  C30   C24  C14  C25    0.00   0.0  0
 OLF  CONST_37  C30   C29  C31  C25    0.00   0.0  0
 OLF  CONST_38  C7    N1   C2   N3   180.00   0.0  0
 OLF  CONST_39  F26   C11  C8   C4   180.00   0.0  0
 OLF  CONST_40  C7    N1   C4   C5   180.00   0.0  0
 OLF  CONST_41  F27   C15  C10  C5   180.00   0.0  0
 OLF  CONST_42  C14   C2   N1   C7     0.00   0.0  0
 OLF  CONST_43  C8    C4   N1   C7     0.00   0.0  0
 OLF  CONST_44  F27   C15  C11  C8   180.00   0.0  0
 OLF  CONST_45  C17   C18  C12  N9   180.00   0.0  0
 OLF  CONST_46  C22   C21  C12  N9   180.00   0.0  0
 OLF  CONST_47  F26   C11  C15  C10  180.00   0.0  0
 OLF  CONST_48  C18   C17  C16  C13  180.00   0.0  0
 OLF  CONST_49  C21   C22  C16  C13  180.00   0.0  0
 OLF  CONST_50  C33   C18  C17  C16  180.00   0.0  0
 OLF  CONST_51  C33   C18  C12  C21  180.00   0.0  0
 OLF  CONST_52  CL32  C29  C30  C24  180.00   0.0  0
 OLF  CONST_53  CL32  C29  C31  C25  180.00   0.0  0
 OLF  CONST_54  H8    C8   C4   N1     0.00   0.0  0
 OLF  CONST_55  H24   C24  C14  C2     0.00   0.0  0
 OLF  CONST_56  H25   C25  C14  C2     0.00   0.0  0
 OLF  CONST_57  H10   C10  C5   N3     0.00   0.0  0
 OLF  CONST_58  H17   C17  C18  C12  180.00   0.0  0
 OLF  CONST_59  H22   C22  C21  C12  180.00   0.0  0
 OLF  CONST_60  H30   C30  C24  C14  180.00   0.0  0
 OLF  CONST_61  H31   C31  C25  C14  180.00   0.0  0
 OLF  CONST_62  H21   C21  C22  C16  180.00   0.0  0
 OLF  CONST_63  C18   C12  N9   C6   180.00   0.0  0
 OLF  CONST_64  C21   C12  N9   C6     0.00   0.0  0
 OLF  CONST_65  HN9   N9   C12  C18    0.00   0.0  0
 OLF  CONST_66  C12   N9   C6   C7   180.00   0.0  0
 OLF  CONST_67  O19   C6   N9   C12    0.00   0.0  0
 OLF  CONST_68  H28   O28  C13  C16  180.00   0.0  0
 OLF  Var_01    C38   C37  C34  C23  -55.41  30.0  1
 OLF  Var_02    C38   C36  C35  C23   55.78  30.0  1
 OLF  Var_03    C36   C38  C37  C34   55.74  30.0  1
 OLF  Var_04    C37   C38  C36  C35  -55.93  30.0  1
 OLF  Var_05    O20   C13  C16  C17    1.76  30.0  2
 OLF  Var_06    H33   C33  C18  C12   59.80  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
 OLF  chir_01  C7   N1   C6   C23  positiv
 OLF  chir_02  C23  C35  C34  C7   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
 OLF  plan-1  C12   0.020
 OLF  plan-1  C16   0.020
 OLF  plan-1  C17   0.020
 OLF  plan-1  C18   0.020
 OLF  plan-1  C21   0.020
 OLF  plan-1  C22   0.020
 OLF  plan-1  C33   0.020
 OLF  plan-1  H17   0.020
 OLF  plan-1  H21   0.020
 OLF  plan-1  H22   0.020
 OLF  plan-1  N9    0.020
 OLF  plan-1  C13   0.020
 OLF  plan-2  C2    0.020
 OLF  plan-2  C14   0.020
 OLF  plan-2  C24   0.020
 OLF  plan-2  C25   0.020
 OLF  plan-2  C29   0.020
 OLF  plan-2  C30   0.020
 OLF  plan-2  C31   0.020
 OLF  plan-2  CL32  0.020
 OLF  plan-2  H24   0.020
 OLF  plan-2  H25   0.020
 OLF  plan-2  H30   0.020
 OLF  plan-2  H31   0.020
 OLF  plan-3  N1    0.020
 OLF  plan-3  C2    0.020
 OLF  plan-3  N3    0.020
 OLF  plan-3  C4    0.020
 OLF  plan-3  C5    0.020
 OLF  plan-3  C7    0.020
 OLF  plan-3  C8    0.020
 OLF  plan-3  C10   0.020
 OLF  plan-3  C11   0.020
 OLF  plan-3  C14   0.020
 OLF  plan-3  C15   0.020
 OLF  plan-3  F26   0.020
 OLF  plan-3  F27   0.020
 OLF  plan-3  H8    0.020
 OLF  plan-3  H10   0.020
 OLF  plan-4  C6    0.020
 OLF  plan-4  C7    0.020
 OLF  plan-4  C12   0.020
 OLF  plan-4  O19   0.020
 OLF  plan-4  HN9   0.020
 OLF  plan-4  N9    0.020
 OLF  plan-5  C16   0.020
 OLF  plan-5  O20   0.020
 OLF  plan-5  O28   0.020
 OLF  plan-5  H28   0.020
 OLF  plan-5  C13   0.020

