# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun  7 11:56:26 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: 2-[(3~{R})-1-[6-cyclohexylsulfanyl-5-[[(1~{R},3~{S})-5-oxidanyl-2-adamantyl]carbamoyl]pyridin-2-yl]pyrrolidin-3-yl]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C[C@H]1CCN(C1)c2ccc(C(=O)N[C@H]3[C@H]4CC5C[C@@H]3CC(O)(C5)C4)c(SC6CCCCC6)n2
#
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
 6MX  6MX  '2-[(3~{R})-1-[6-cyclohexylsulfanyl-5-[[(1~{R},3~{S})-5-oxidanyl-2-adamantyl]carbamoyl]pyridin-2-yl]pyrrolidin-3-yl]ethanoic acid'  ligand  74  36  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6MX
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
 6MX  O2   O  O      0  -0.495  -2.2515  -1.3960   1.2250
 6MX  C17  C  C      0   0.523  -2.0930  -0.2240   0.8977
 6MX  N2   N  NH1    0  -0.673  -3.1294   0.5997   0.6467
 6MX  C18  C  CH1    0  -0.025  -4.5128   0.1854   0.7663
 6MX  C23  C  CH1    0  -0.277  -5.4208   1.3970   1.0129
 6MX  C22  C  CH2    0  -0.451  -5.4463   2.3185  -0.2102
 6MX  C24  C  CH2    0  -0.445  -6.8390   0.8921   1.2911
 6MX  C25  C  CT     0   0.254  -7.3660   0.1157   0.0856
 6MX  O3   O  OH1    0  -0.686  -8.6751  -0.3162   0.4081
 6MX  C26  C  CH2    0  -0.457  -7.3675   1.0322  -1.1413
 6MX  C21  C  CH1    0  -0.247  -5.9507   1.5381  -1.4257
 6MX  C20  C  CH2    0  -0.435  -5.0287   0.3454  -1.6890
 6MX  C27  C  CH2    0  -0.462  -6.4369  -1.0719  -0.1804
 6MX  C19  C  CH1    0  -0.259  -5.0175  -0.5771  -0.4698
 6MX  C9   C  CR6    0  -0.133  -0.7402   0.3578   0.7631
 6MX  C8   C  CR16   0  -0.168  -0.4921   1.7264   0.9234
 6MX  C7   C  CR16   0  -0.421   0.7679   2.2557   0.8076
 6MX  C10  C  CR6    0   0.075   0.3878  -0.4421   0.5070
 6MX  S    S  S2     0   0.069   0.2248  -2.1898   0.2861
 6MX  C11  C  CH1    0  -0.383   1.9075  -2.6804  -0.2210
 6MX  C16  C  CH2    0  -0.410   1.7832  -3.9386  -1.0784
 6MX  C15  C  CH2    0  -0.433   3.1640  -4.4261  -1.5132
 6MX  C14  C  CH2    0  -0.429   4.0794  -4.6610  -0.3160
 6MX  C13  C  CH2    0  -0.439   4.1861  -3.4105   0.5498
 6MX  C12  C  CH2    0  -0.398   2.8071  -2.9225   0.9860
 6MX  N1   N  N      0  -0.479   1.6011   0.0554   0.3808
 6MX  C6   C  CR6    0   0.548   1.8238   1.3668   0.5133
 6MX  N    N  NT     0  -0.502   3.0904   1.7810   0.3643
 6MX  C4   C  CH2    0  -0.277   3.5049   3.1744   0.4145
 6MX  C3   C  CH2    0  -0.458   4.9497   3.1253  -0.0663
 6MX  C5   C  CH2    0  -0.230   4.2049   0.8729   0.1519
 6MX  C2   C  CH1    0  -0.262   5.4334   1.7499   0.3863
 6MX  C1   C  CH2    0  -0.588   6.6735   1.2335  -0.3166
 6MX  C    C  C      0   0.419   7.9774   1.9988  -0.0306
 6MX  O1   O  OC    -1  -0.630   8.9392   1.7385  -0.7844
 6MX  O    O  O      0  -0.604   7.9913   2.7932   0.9302
 6MX  H1   H  HNH1   0   0.396  -2.9410   1.4956   0.2291
 6MX  H2   H  HCH1   0   0.249  -4.5747  -0.4769   1.6344
 6MX  H3   H  HCH1   0   0.247  -5.0549   1.9411   1.8879
 6MX  H4   H  HCH2   0   0.240  -6.1010   3.1708  -0.0063
 6MX  H5   H  HCH2   0   0.232  -4.4593   2.7482  -0.4140
 6MX  H6   H  HCH2   0   0.236  -6.8433   0.2491   2.1781
 6MX  H7   H  HCH2   0   0.236  -7.4979   1.7393   1.5081
 6MX  H8   H  HOH1   0   0.439  -9.0274  -0.7935  -0.3510
 6MX  H9   H  HCH2   0   0.226  -7.7493   0.4822  -2.0094
 6MX  H10  H  HCH2   0   0.231  -8.0465   1.8743  -0.9711
 6MX  H11  H  HCH1   0   0.234  -5.9672   2.1927  -2.3013
 6MX  H12  H  HCH2   0   0.233  -5.3718  -0.2071  -2.5687
 6MX  H13  H  HCH2   0   0.231  -4.0155   0.6885  -1.9192
 6MX  H14  H  HCH2   0   0.233  -6.4367  -1.7373   0.6893
 6MX  H15  H  HCH2   0   0.230  -6.8095  -1.6536  -1.0309
 6MX  H16  H  HCH1   0   0.242  -4.3640  -1.4338  -0.6502
 6MX  H17  H  HCR6   0   0.258  -1.3037   2.3991   1.1727
 6MX  H18  H  HCR6   0   0.274   0.9354   3.3123   0.9565
 6MX  H19  H  HCH1   0   0.271   2.3221  -1.8700  -0.8237
 6MX  H20  H  HCH2   0   0.219   1.2855  -4.7297  -0.5066
 6MX  H21  H  HCH2   0   0.238   1.1595  -3.7377  -1.9522
 6MX  H22  H  HCH2   0   0.232   3.0619  -5.3428  -2.0988
 6MX  H23  H  HCH2   0   0.213   3.6177  -3.6820  -2.1768
 6MX  H24  H  HCH2   0   0.209   3.6793  -5.4839   0.2860
 6MX  H25  H  HCH2   0   0.228   5.0696  -4.9754  -0.6545
 6MX  H26  H  HCH2   0   0.230   4.8064  -3.6061   1.4276
 6MX  H27  H  HCH2   0   0.211   4.6882  -2.6180  -0.0165
 6MX  H28  H  HCH2   0   0.243   2.8943  -2.0053   1.5699
 6MX  H29  H  HCH2   0   0.213   2.3408  -3.6721   1.6345
 6MX  H30  H  HCH2   0   0.244   2.8735   3.8005  -0.2201
 6MX  H31  H  HCH2   0   0.233   3.4368   3.5654   1.4356
 6MX  H32  H  HCH2   0   0.225   4.9848   3.1936  -1.1580
 6MX  H33  H  HCH2   0   0.249   5.5486   3.9384   0.3387
 6MX  H34  H  HCH2   0   0.247   4.1610   0.0263   0.8389
 6MX  H35  H  HCH2   0   0.218   4.1894   0.4640  -0.8659
 6MX  H36  H  HCH1   0   0.229   5.6211   1.7899   1.4638
 6MX  H37  H  HCH2   0   0.234   6.8375   0.1856  -0.0339
 6MX  H38  H  HCH2   0   0.216   6.5022   1.2149  -1.3986

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
 6MX  C27  C19  single    1.531  0.020  1.531
 6MX  C27  C25  single    1.531  0.020  1.531
 6MX  C19  C20  single    1.529  0.020  1.529
 6MX  C19  C18  single    1.537  0.020  1.537
 6MX  C20  C21  single    1.530  0.020  1.530
 6MX  O3   C25  single    1.416  0.020  1.416
 6MX  C25  C26  single    1.531  0.020  1.531
 6MX  C25  C24  single    1.528  0.020  1.528
 6MX  C26  C21  single    1.531  0.020  1.531
 6MX  C18  N2   single    1.449  0.020  1.449
 6MX  C18  C23  single    1.534  0.020  1.534
 6MX  C21  C22  single    1.530  0.020  1.530
 6MX  N2   C17  single    1.347  0.020  1.347
 6MX  O2   C17  double    1.227  0.020  1.227
 6MX  C12  C13  single    1.526  0.020  1.526
 6MX  C12  C11  single    1.525  0.020  1.525
 6MX  C24  C23  single    1.531  0.020  1.531
 6MX  C13  C14  single    1.525  0.020  1.525
 6MX  C17  C9   single    1.479  0.020  1.479
 6MX  C23  C22  single    1.532  0.020  1.532
 6MX  C9   C8   aromatic  1.400  0.020  1.400
 6MX  C9   C10  aromatic  1.406  0.020  1.406
 6MX  S    C11  single    1.825  0.020  1.825
 6MX  S    C10  single    1.769  0.020  1.769
 6MX  C11  C16  single    1.528  0.020  1.528
 6MX  C8   C7   aromatic  1.372  0.020  1.372
 6MX  C10  N1   aromatic  1.317  0.020  1.317
 6MX  C7   C6   aromatic  1.411  0.020  1.411
 6MX  C14  C15  single    1.525  0.020  1.525
 6MX  N1   C6   aromatic  1.337  0.020  1.337
 6MX  C6   N    single    1.341  0.020  1.341
 6MX  C16  C15  single    1.527  0.020  1.527
 6MX  N    C5   single    1.453  0.020  1.453
 6MX  N    C4   single    1.455  0.020  1.455
 6MX  C5   C2   single    1.527  0.020  1.527
 6MX  C4   C3   single    1.523  0.020  1.523
 6MX  C1   C2   single    1.516  0.020  1.516
 6MX  C1   C    single    1.539  0.020  1.539
 6MX  C2   C3   single    1.527  0.020  1.527
 6MX  O    C    deloc     1.247  0.020  1.247
 6MX  C    O1   deloc     1.249  0.020  1.249
 6MX  N2   H1   single    0.860  0.020  1.020
 6MX  C18  H2   single    0.970  0.020  1.090
 6MX  C23  H3   single    0.970  0.020  1.090
 6MX  C22  H4   single    0.970  0.020  1.090
 6MX  C22  H5   single    0.970  0.020  1.090
 6MX  C24  H6   single    0.970  0.020  1.090
 6MX  C24  H7   single    0.970  0.020  1.090
 6MX  O3   H8   single    0.850  0.020  0.980
 6MX  C26  H9   single    0.970  0.020  1.090
 6MX  C26  H10  single    0.970  0.020  1.090
 6MX  C21  H11  single    0.970  0.020  1.090
 6MX  C20  H12  single    0.970  0.020  1.090
 6MX  C20  H13  single    0.970  0.020  1.090
 6MX  C27  H14  single    0.970  0.020  1.090
 6MX  C27  H15  single    0.970  0.020  1.090
 6MX  C19  H16  single    0.970  0.020  1.090
 6MX  C8   H17  single    0.930  0.020  1.080
 6MX  C7   H18  single    0.930  0.020  1.080
 6MX  C11  H19  single    0.970  0.020  1.090
 6MX  C16  H20  single    0.970  0.020  1.090
 6MX  C16  H21  single    0.970  0.020  1.090
 6MX  C15  H22  single    0.970  0.020  1.090
 6MX  C15  H23  single    0.970  0.020  1.090
 6MX  C14  H24  single    0.970  0.020  1.090
 6MX  C14  H25  single    0.970  0.020  1.090
 6MX  C13  H26  single    0.970  0.020  1.090
 6MX  C13  H27  single    0.970  0.020  1.090
 6MX  C12  H28  single    0.970  0.020  1.090
 6MX  C12  H29  single    0.970  0.020  1.090
 6MX  C4   H30  single    0.970  0.020  1.090
 6MX  C4   H31  single    0.970  0.020  1.090
 6MX  C3   H32  single    0.970  0.020  1.090
 6MX  C3   H33  single    0.970  0.020  1.090
 6MX  C5   H34  single    0.970  0.020  1.090
 6MX  C5   H35  single    0.970  0.020  1.090
 6MX  C2   H36  single    0.970  0.020  1.090
 6MX  C1   H37  single    0.970  0.020  1.090
 6MX  C1   H38  single    0.970  0.020  1.090

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
 6MX  C9   C17  N2   116.50  3.000
 6MX  C9   C17  O2   121.21  3.000
 6MX  N2   C17  O2   122.29  3.000
 6MX  H1   N2   C18  117.88  3.000
 6MX  H1   N2   C17  118.53  3.000
 6MX  C18  N2   C17  122.97  3.000
 6MX  H2   C18  C19  108.62  3.000
 6MX  H2   C18  C23  108.49  3.000
 6MX  C19  C18  C23  109.06  3.000
 6MX  H2   C18  N2   107.02  3.000
 6MX  C23  C18  N2   110.64  3.000
 6MX  C19  C18  N2   112.89  3.000
 6MX  H3   C23  C24  109.19  3.000
 6MX  H3   C23  C22  110.19  3.000
 6MX  C24  C23  C22  109.16  3.000
 6MX  H3   C23  C18  108.88  3.000
 6MX  C22  C23  C18  110.90  3.000
 6MX  C24  C23  C18  108.49  3.000
 6MX  H5   C22  H4   105.56  3.000
 6MX  H5   C22  C21  110.44  3.000
 6MX  H4   C22  C21  110.38  3.000
 6MX  H5   C22  C23  111.69  3.000
 6MX  H4   C22  C23  109.26  3.000
 6MX  C21  C22  C23  109.45  3.000
 6MX  H7   C24  H6   106.94  3.000
 6MX  H7   C24  C25  110.00  3.000
 6MX  H6   C24  C25  109.83  3.000
 6MX  H7   C24  C23  109.78  3.000
 6MX  H6   C24  C23  110.14  3.000
 6MX  C25  C24  C23  110.10  3.000
 6MX  C27  C25  C26  109.00  3.000
 6MX  C26  C25  O3   111.36  3.000
 6MX  C27  C25  O3   111.35  3.000
 6MX  C26  C25  C24  109.17  3.000
 6MX  O3   C25  C24  107.11  3.000
 6MX  C27  C25  C24  108.78  3.000
 6MX  H8   O3   C25  108.05  3.000
 6MX  H10  C26  H9   107.03  3.000
 6MX  H10  C26  C21  110.40  3.000
 6MX  H9   C26  C21  109.93  3.000
 6MX  H10  C26  C25  109.66  3.000
 6MX  H9   C26  C25  109.54  3.000
 6MX  C21  C26  C25  110.22  3.000
 6MX  H11  C21  C20  109.75  3.000
 6MX  H11  C21  C26  109.42  3.000
 6MX  C20  C21  C26  109.39  3.000
 6MX  H11  C21  C22  109.63  3.000
 6MX  C26  C21  C22  109.03  3.000
 6MX  C20  C21  C22  109.61  3.000
 6MX  H13  C20  H12  106.24  3.000
 6MX  H13  C20  C19  110.50  3.000
 6MX  H12  C20  C19  109.80  3.000
 6MX  H13  C20  C21  110.47  3.000
 6MX  H12  C20  C21  110.06  3.000
 6MX  C19  C20  C21  109.72  3.000
 6MX  H15  C27  H14  107.09  3.000
 6MX  H15  C27  C19  109.89  3.000
 6MX  H14  C27  C19  110.26  3.000
 6MX  H15  C27  C25  109.89  3.000
 6MX  H14  C27  C25  109.48  3.000
 6MX  C19  C27  C25  110.17  3.000
 6MX  H16  C19  C27  109.41  3.000
 6MX  H16  C19  C20  110.23  3.000
 6MX  C27  C19  C20  109.82  3.000
 6MX  H16  C19  C18  108.98  3.000
 6MX  C20  C19  C18  110.14  3.000
 6MX  C27  C19  C18  108.23  3.000
 6MX  C10  C9   C8   115.76  3.000
 6MX  C10  C9   C17  121.78  3.000
 6MX  C8   C9   C17  122.43  3.000
 6MX  H17  C8   C7   117.91  3.000
 6MX  H17  C8   C9   120.04  3.000
 6MX  C7   C8   C9   122.03  3.000
 6MX  H18  C7   C6   121.93  3.000
 6MX  H18  C7   C8   120.55  3.000
 6MX  C6   C7   C8   117.51  3.000
 6MX  N1   C10  S    116.49  3.000
 6MX  N1   C10  C9   122.77  3.000
 6MX  S    C10  C9   120.71  3.000
 6MX  C11  S    C10  102.44  3.000
 6MX  H19  C11  C12  109.32  3.000
 6MX  H19  C11  C16  109.41  3.000
 6MX  C12  C11  C16  111.20  3.000
 6MX  H19  C11  S    107.70  3.000
 6MX  C16  C11  S    107.60  3.000
 6MX  C12  C11  S    111.52  3.000
 6MX  H21  C16  H20  106.91  3.000
 6MX  H21  C16  C15  110.32  3.000
 6MX  H20  C16  C15  109.19  3.000
 6MX  H21  C16  C11  110.12  3.000
 6MX  H20  C16  C11  109.80  3.000
 6MX  C15  C16  C11  110.43  3.000
 6MX  H23  C15  H22  106.49  3.000
 6MX  H23  C15  C14  109.36  3.000
 6MX  H22  C15  C14  110.34  3.000
 6MX  H23  C15  C16  109.27  3.000
 6MX  H22  C15  C16  109.62  3.000
 6MX  C14  C15  C16  111.61  3.000
 6MX  H25  C14  H24  106.56  3.000
 6MX  H25  C14  C13  110.40  3.000
 6MX  H24  C14  C13  109.25  3.000
 6MX  H25  C14  C15  110.18  3.000
 6MX  H24  C14  C15  109.14  3.000
 6MX  C13  C14  C15  111.18  3.000
 6MX  H27  C13  H26  106.53  3.000
 6MX  H27  C13  C12  109.29  3.000
 6MX  H26  C13  C12  109.91  3.000
 6MX  H27  C13  C14  109.38  3.000
 6MX  H26  C13  C14  110.44  3.000
 6MX  C12  C13  C14  111.18  3.000
 6MX  H29  C12  H28  107.01  3.000
 6MX  H29  C12  C13  109.57  3.000
 6MX  H28  C12  C13  110.47  3.000
 6MX  H29  C12  C11  109.03  3.000
 6MX  H28  C12  C11  109.72  3.000
 6MX  C13  C12  C11  110.95  3.000
 6MX  C6   N1   C10  120.96  3.000
 6MX  N    C6   N1   116.70  3.000
 6MX  N    C6   C7   122.36  3.000
 6MX  N1   C6   C7   120.93  3.000
 6MX  C5   N    C4   112.65  3.000
 6MX  C4   N    C6   124.14  3.000
 6MX  C5   N    C6   123.20  3.000
 6MX  H31  C4   H30  107.51  3.000
 6MX  H31  C4   C3   111.38  3.000
 6MX  H30  C4   C3   112.54  3.000
 6MX  H31  C4   N    110.87  3.000
 6MX  H30  C4   N    111.37  3.000
 6MX  C3   C4   N    103.21  3.000
 6MX  H33  C3   H32  107.88  3.000
 6MX  H33  C3   C2   112.86  3.000
 6MX  H32  C3   C2   109.98  3.000
 6MX  H33  C3   C4   112.37  3.000
 6MX  H32  C3   C4   110.08  3.000
 6MX  C2   C3   C4   103.65  3.000
 6MX  H35  C5   H34  107.12  3.000
 6MX  H35  C5   C2   111.58  3.000
 6MX  H34  C5   C2   112.41  3.000
 6MX  H35  C5   N    110.96  3.000
 6MX  H34  C5   N    111.22  3.000
 6MX  C2   C5   N    103.63  3.000
 6MX  H36  C2   C1   109.19  3.000
 6MX  H36  C2   C5   108.06  3.000
 6MX  C1   C2   C5   113.02  3.000
 6MX  H36  C2   C3   108.26  3.000
 6MX  C1   C2   C3   115.38  3.000
 6MX  C5   C2   C3   102.53  3.000
 6MX  H38  C1   H37  105.16  3.000
 6MX  H38  C1   C    108.93  3.000
 6MX  H37  C1   C    107.47  3.000
 6MX  H38  C1   C2   109.62  3.000
 6MX  H37  C1   C2   109.15  3.000
 6MX  C    C1   C2   115.95  3.000
 6MX  O    C    O1   126.09  3.000
 6MX  O1   C    C1   115.89  3.000
 6MX  O    C    C1   118.01  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
 6MX  CONST_01  C6   C7   C8   C9      0.00   0.0  0
 6MX  CONST_02  C6   N1   C10  C9      0.00   0.0  0
 6MX  CONST_03  N1   C10  C9   C8      0.00   0.0  0
 6MX  CONST_04  N1   C6   C7   C8      0.00   0.0  0
 6MX  CONST_05  C10  C9   C8   C7      0.00   0.0  0
 6MX  CONST_06  C10  N1   C6   C7      0.00   0.0  0
 6MX  CONST_07  N    C6   C7   C8    180.00   0.0  0
 6MX  CONST_08  N    C6   N1   C10   180.00   0.0  0
 6MX  CONST_09  C7   C8   C9   C17   180.00   0.0  0
 6MX  CONST_10  N1   C10  C9   C17   180.00   0.0  0
 6MX  CONST_11  S    C10  C9   C8    180.00   0.0  0
 6MX  CONST_12  C6   N1   C10  S     180.00   0.0  0
 6MX  CONST_13  H18  C7   C8   C9    180.00   0.0  0
 6MX  CONST_14  H17  C8   C9   C10   180.00   0.0  0
 6MX  CONST_15  C9   C17  N2   C18   180.00   0.0  0
 6MX  CONST_16  C18  N2   C17  O2      0.00   0.0  0
 6MX  CONST_17  H1   N2   C17  C9      0.00   0.0  0
 6MX  Var_01    C5   N    C6   C7    175.66  30.0  2
 6MX  Var_02    C14  C13  C12  C11   -55.78  30.0  1
 6MX  Var_03    C14  C15  C16  C11    55.69  30.0  1
 6MX  Var_04    C13  C14  C15  C16   -55.32  30.0  1
 6MX  Var_05    C12  C13  C14  C15    55.08  30.0  1
 6MX  Var_06    C2   C5   N    C6   -166.58  30.0  1
 6MX  Var_07    C3   C4   N    C6   -169.66  30.0  1
 6MX  Var_08    C2   C3   C4   N     -30.35  30.0  1
 6MX  Var_09    N1   C10  S    C11    -5.19  30.0  2
 6MX  Var_10    C8   C9   C17  O2   -153.86  30.0  2
 6MX  Var_11    O    C    C1   C2     13.90  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
 6MX  chir_01  C18  C19  N2   C23  negativ
 6MX  chir_02  C23  C22  C24  C18  negativ
 6MX  chir_03  C25  C27  C26  C24  positiv
 6MX  chir_04  C21  C20  C26  C22  negativ
 6MX  chir_05  C19  C27  C20  C18  negativ
 6MX  chir_06  C11  C12  S    C16  positiv
 6MX  chir_07  C2   C5   C1   C3   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
 6MX  plan-1  C17  0.020
 6MX  plan-1  C9   0.020
 6MX  plan-1  C8   0.020
 6MX  plan-1  C7   0.020
 6MX  plan-1  C10  0.020
 6MX  plan-1  S    0.020
 6MX  plan-1  N1   0.020
 6MX  plan-1  C6   0.020
 6MX  plan-1  N    0.020
 6MX  plan-1  H17  0.020
 6MX  plan-1  H18  0.020
 6MX  plan-2  O2   0.020
 6MX  plan-2  C17  0.020
 6MX  plan-2  N2   0.020
 6MX  plan-2  C18  0.020
 6MX  plan-2  C9   0.020
 6MX  plan-2  H1   0.020
 6MX  plan-3  C1   0.020
 6MX  plan-3  C    0.020
 6MX  plan-3  O1   0.020
 6MX  plan-3  O    0.020

