# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 05:48:11 2021
#   Inital geometry file: a 171 line input string
#   Ligand name: cis-4-{[2-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)phenoxy]methyl}cyclohexanecarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1CC[C@@H](CC1)COc2ccccc2Sc3ccc(/C=C/C(=O)N4CCOCC4)c(c3C(F)(F)F)C(F)(F)F
#
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
 E2M  E2M  'cis-4-{[2-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)phenoxy]methyl}cyclohexanecarboxylic acid'  ligand  71  42  .  2022-07-24  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_E2M
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
 E2M  O1    O  O2    0  -0.454  -21.4562  17.9399   -4.8893
 E2M  C2    C  CR6   0  -0.222  -18.0832  16.5464   -6.2500
 E2M  C3    C  CR6   0  -0.129  -18.4214  17.4153   -5.2021
 E2M  C4    C  CR6   0  -0.316  -20.0046  18.1836   -3.0787
 E2M  C5    C  CR6   0   0.478  -21.1788  18.5725   -3.7463
 E2M  C6    C  CH2   0  -0.174  -22.5659  18.3700   -5.6679
 E2M  F6    F  F     0  -0.305  -17.0170  14.4745   -6.6764
 E2M  F1    F  F     0  -0.303  -17.5499  14.8996   -4.6682
 E2M  F2    F  F     0  -0.309  -19.0940  14.3919   -6.0675
 E2M  C17   C  CR16  0  -0.208  -19.6415  18.7973   -1.8872
 E2M  C16   C  CR16  0  -0.278  -20.4316  19.7960   -1.3357
 E2M  C15   C  CR16  0  -0.233  -21.5864  20.1818   -1.9973
 E2M  C14   C  CR16  0  -0.384  -21.9618  19.5841   -3.1941
 E2M  C7    C  CH1   0  -0.281  -22.5898  17.5684   -6.9592
 E2M  C12   C  CH2   0  -0.447  -23.8355  17.9221   -7.7770
 E2M  C11   C  CH2   0  -0.440  -23.7626  19.3110   -8.4076
 E2M  C10   C  CH1   0  -0.357  -22.4977  19.4481   -9.2636
 E2M  C13   C  C     0   0.548  -22.4157  20.7911   -9.9401
 E2M  O3    O  OH1   0  -0.593  -22.3854  21.7983   -9.0729
 E2M  O2    O  O     0  -0.447  -22.3759  20.9595  -11.1353
 E2M  C9    C  CH2   0  -0.439  -21.2466  19.1589   -8.4239
 E2M  C8    C  CH2   0  -0.443  -21.3326  17.7674   -7.8071
 E2M  C18   C  CR16  0  -0.191  -18.3062  18.7857   -5.4047
 E2M  C19   C  CR16  0  -0.290  -17.8421  19.2807   -6.5981
 E2M  C20   C  CR6   0   0.116  -17.5723  18.4482   -7.6847
 E2M  C28   C  CR6   0  -0.248  -17.7871  17.0699   -7.5212
 E2M  C29   C  CT    0   1.073  -17.7939  16.2037   -8.7662
 E2M  F5    F  F     0  -0.305  -18.4286  16.8319   -9.7674
 E2M  F4    F  F     0  -0.310  -16.5671  15.9084   -9.2014
 E2M  F3    F  F     0  -0.301  -18.4657  15.0632   -8.6129
 E2M  C21   C  C1    0  -0.258  -17.0157  19.0570   -8.9029
 E2M  C22   C  C1    0  -0.393  -16.1932  20.1085   -8.8676
 E2M  C23   C  C     0   0.578  -15.6520  20.6627  -10.1378
 E2M  O5    O  O     0  -0.500  -15.7797  20.0428  -11.1886
 E2M  N     N  NT    0  -0.491  -15.0011  21.8462  -10.0814
 E2M  C27   C  CH2   0  -0.326  -14.4047  22.4124  -11.2811
 E2M  C26   C  CH2   0  -0.185  -13.0127  22.9301  -10.9619
 E2M  O4    O  O2    0  -0.481  -13.0270  23.8583   -9.9006
 E2M  C25   C  CH2   0  -0.179  -13.5744  23.2866   -8.7356
 E2M  C24   C  CH2   0  -0.327  -14.9883  22.7844   -8.9704
 E2M  H6    H  HCH2  0   0.239  -23.4974  18.2061   -5.1141
 E2M  H6A   H  HCH2  0   0.226  -22.4837  19.4451   -5.8622
 E2M  H17   H  HCR6  0   0.275  -18.7299  18.4868   -1.3928
 E2M  H16   H  HCR6  0   0.262  -20.1433  20.2664   -0.4059
 E2M  H15   H  HCR6  0   0.268  -22.2132  20.9607   -1.5830
 E2M  H14   H  HCR6  0   0.287  -22.8720  19.9090   -3.6792
 E2M  H7    H  HCH1  0   0.249  -22.6575  16.5113   -6.6822
 E2M  H12   H  HCH2  0   0.239  -23.9481  17.1764   -8.5698
 E2M  H12A  H  HCH2  0   0.241  -24.7322  17.8472   -7.1557
 E2M  H11   H  HCH2  0   0.250  -24.6506  19.4733   -9.0232
 E2M  H11A  H  HCH2  0   0.234  -23.7759  20.0817   -7.6325
 E2M  H10   H  HCH1  0   0.256  -22.5448  18.7049  -10.0662
 E2M  HO3   H  HOH1  0   0.481  -22.3317  22.6418   -9.5468
 E2M  H9    H  HCH2  0   0.245  -20.3527  19.2207   -9.0494
 E2M  H9A   H  HCH2  0   0.233  -21.1331  19.9162   -7.6428
 E2M  H8    H  HCH2  0   0.255  -20.4409  17.5749   -7.2121
 E2M  H8A   H  HCH2  0   0.230  -21.3371  17.0240   -8.6108
 E2M  H18   H  HCR6  0   0.293  -18.5571  19.4758   -4.6115
 E2M  H19   H  HCR6  0   0.282  -17.7289  20.3504   -6.7066
 E2M  H21   H  H     0   0.281  -17.2519  18.6471   -9.8728
 E2M  H22   H  H     0   0.283  -15.8853  20.5260   -7.9196
 E2M  H27   H  HCH2  0   0.272  -14.3417  21.6567  -12.0591
 E2M  H27A  H  HCH2  0   0.247  -15.0344  23.2278  -11.6538
 E2M  H26   H  HCH2  0   0.210  -12.3570  22.0810  -10.7241
 E2M  H26A  H  HCH2  0   0.246  -12.6022  23.4376  -11.8357
 E2M  H25   H  HCH2  0   0.211  -12.9515  22.4539   -8.3801
 E2M  H25A  H  HCH2  0   0.247  -13.5839  24.0563   -7.9634
 E2M  H24   H  HCH2  0   0.254  -15.6509  23.6244   -9.2051
 E2M  H24A  H  HCH2  0   0.269  -15.3564  22.3353   -8.0537
 E2M  S     S  S2    0   0.118  -19.0480  16.8177   -3.6492
 E2M  C1    C  CT    0   1.069  -17.9535  15.0705   -5.9350

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
 E2M  C6   O1    single    1.422  0.020  1.422
 E2M  O1   C5    single    1.336  0.020  1.336
 E2M  F2   C1    single    1.334  0.020  1.334
 E2M  C2   C1    single    1.515  0.020  1.515
 E2M  F6   C1    single    1.335  0.020  1.335
 E2M  C1   F1    single    1.340  0.020  1.340
 E2M  C28  C2    aromatic  1.406  0.020  1.406
 E2M  C2   C3    aromatic  1.403  0.020  1.403
 E2M  C18  C3    aromatic  1.390  0.020  1.390
 E2M  C3   S     single    1.778  0.020  1.778
 E2M  C5   C4    aromatic  1.406  0.020  1.406
 E2M  S    C4    single    1.762  0.020  1.762
 E2M  C4   C17   aromatic  1.389  0.020  1.389
 E2M  C5   C14   aromatic  1.393  0.020  1.393
 E2M  C7   C6    single    1.520  0.020  1.520
 E2M  C6   H6    single    0.970  0.020  1.090
 E2M  C6   H6A   single    0.970  0.020  1.090
 E2M  C17  C16   aromatic  1.388  0.020  1.388
 E2M  C17  H17   single    0.930  0.020  1.080
 E2M  C15  C16   aromatic  1.386  0.020  1.386
 E2M  C16  H16   single    0.930  0.020  1.080
 E2M  C14  C15   aromatic  1.389  0.020  1.389
 E2M  C15  H15   single    0.930  0.020  1.080
 E2M  C14  H14   single    0.930  0.020  1.080
 E2M  C12  C7    single    1.532  0.020  1.532
 E2M  C8   C7    single    1.529  0.020  1.529
 E2M  C7   H7    single    0.970  0.020  1.090
 E2M  C11  C12   single    1.527  0.020  1.527
 E2M  C12  H12   single    0.970  0.020  1.090
 E2M  C12  H12A  single    0.970  0.020  1.090
 E2M  C10  C11   single    1.533  0.020  1.533
 E2M  C11  H11   single    0.970  0.020  1.090
 E2M  C11  H11A  single    0.970  0.020  1.090
 E2M  C13  C10   single    1.506  0.020  1.506
 E2M  C10  C9    single    1.534  0.020  1.534
 E2M  C10  H10   single    0.970  0.020  1.090
 E2M  O2   C13   double    1.208  0.020  1.208
 E2M  C13  O3    single    1.329  0.020  1.329
 E2M  O3   HO3   single    0.850  0.020  0.980
 E2M  C9   C8    single    1.524  0.020  1.524
 E2M  C9   H9    single    0.970  0.020  1.090
 E2M  C9   H9A   single    0.970  0.020  1.090
 E2M  C8   H8    single    0.970  0.020  1.090
 E2M  C8   H8A   single    0.970  0.020  1.090
 E2M  C19  C18   aromatic  1.373  0.020  1.373
 E2M  C18  H18   single    0.930  0.020  1.080
 E2M  C20  C19   aromatic  1.395  0.020  1.395
 E2M  C19  H19   single    0.930  0.020  1.080
 E2M  C21  C20   single    1.471  0.020  1.471
 E2M  C20  C28   aromatic  1.405  0.020  1.405
 E2M  C29  C28   single    1.517  0.020  1.517
 E2M  F5   C29   single    1.342  0.020  1.342
 E2M  F3   C29   single    1.333  0.020  1.333
 E2M  C29  F4    single    1.335  0.020  1.335
 E2M  C22  C21   double    1.335  0.020  1.335
 E2M  C21  H21   single    0.930  0.020  1.080
 E2M  C23  C22   single    1.488  0.020  1.488
 E2M  C22  H22   single    0.930  0.020  1.080
 E2M  O5   C23   double    1.227  0.020  1.227
 E2M  N    C23   single    1.352  0.020  1.352
 E2M  C27  N     single    1.455  0.020  1.455
 E2M  N    C24   single    1.454  0.020  1.454
 E2M  C27  C26   single    1.519  0.020  1.519
 E2M  C27  H27   single    0.970  0.020  1.090
 E2M  C27  H27A  single    0.970  0.020  1.090
 E2M  C26  O4    single    1.410  0.020  1.410
 E2M  C26  H26   single    0.970  0.020  1.090
 E2M  C26  H26A  single    0.970  0.020  1.090
 E2M  O4   C25   single    1.408  0.020  1.408
 E2M  C24  C25   single    1.519  0.020  1.519
 E2M  C25  H25   single    0.970  0.020  1.090
 E2M  C25  H25A  single    0.970  0.020  1.090
 E2M  C24  H24   single    0.970  0.020  1.090
 E2M  C24  H24A  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
 E2M  C6    O1   C5   119.16  3.000
 E2M  C28   C2   C3   119.70  3.000
 E2M  C3    C2   C1   117.96  3.000
 E2M  C28   C2   C1   122.18  3.000
 E2M  C18   C3   S    119.20  3.000
 E2M  S     C3   C2   121.96  3.000
 E2M  C18   C3   C2   118.81  3.000
 E2M  C17   C4   S    118.58  3.000
 E2M  C17   C4   C5   120.24  3.000
 E2M  S     C4   C5   120.94  3.000
 E2M  C14   C5   C4   118.83  3.000
 E2M  C14   C5   O1   124.50  3.000
 E2M  C4    C5   O1   116.67  3.000
 E2M  H6A   C6   H6   107.47  3.000
 E2M  H6A   C6   C7   111.59  3.000
 E2M  H6    C6   C7   109.69  3.000
 E2M  H6A   C6   O1   109.60  3.000
 E2M  H6    C6   O1   109.96  3.000
 E2M  C7    C6   O1   108.53  3.000
 E2M  H17   C17  C16  120.29  3.000
 E2M  H17   C17  C4   119.03  3.000
 E2M  C16   C17  C4   120.67  3.000
 E2M  H16   C16  C15  120.78  3.000
 E2M  H16   C16  C17  120.20  3.000
 E2M  C15   C16  C17  119.02  3.000
 E2M  H15   C15  C14  118.87  3.000
 E2M  H15   C15  C16  120.02  3.000
 E2M  C14   C15  C16  121.11  3.000
 E2M  H14   C14  C15  118.99  3.000
 E2M  H14   C14  C5   120.89  3.000
 E2M  C15   C14  C5   120.12  3.000
 E2M  H7    C7   C8   108.46  3.000
 E2M  H7    C7   C12  107.93  3.000
 E2M  C8    C7   C12  110.03  3.000
 E2M  H7    C7   C6   107.17  3.000
 E2M  C8    C7   C6   112.92  3.000
 E2M  C12   C7   C6   110.16  3.000
 E2M  H12A  C12  H12  106.29  3.000
 E2M  H12A  C12  C11  109.64  3.000
 E2M  H12   C12  C11  108.99  3.000
 E2M  H12A  C12  C7   110.35  3.000
 E2M  H12   C12  C7   108.25  3.000
 E2M  C11   C12  C7   113.06  3.000
 E2M  H11A  C11  H11  106.55  3.000
 E2M  H11A  C11  C10  110.05  3.000
 E2M  H11   C11  C10  110.04  3.000
 E2M  H11A  C11  C12  110.35  3.000
 E2M  H11   C11  C12  109.21  3.000
 E2M  C10   C11  C12  110.56  3.000
 E2M  H10   C10  C9   107.96  3.000
 E2M  H10   C10  C13  106.17  3.000
 E2M  C9    C10  C13  111.68  3.000
 E2M  H10   C10  C11  108.24  3.000
 E2M  C9    C10  C11  110.50  3.000
 E2M  C13   C10  C11  112.05  3.000
 E2M  O2    C13  O3   122.63  3.000
 E2M  O3    C13  C10  112.58  3.000
 E2M  O2    C13  C10  124.79  3.000
 E2M  HO3   O3   C13  109.98  3.000
 E2M  H9A   C9   H9   106.54  3.000
 E2M  H9A   C9   C8   110.42  3.000
 E2M  H9    C9   C8   109.23  3.000
 E2M  H9A   C9   C10  110.18  3.000
 E2M  H9    C9   C10  110.06  3.000
 E2M  C8    C9   C10  110.33  3.000
 E2M  H8A   C8   H8   106.53  3.000
 E2M  H8A   C8   C9   108.84  3.000
 E2M  H8    C8   C9   109.64  3.000
 E2M  H8A   C8   C7   108.38  3.000
 E2M  H8    C8   C7   110.31  3.000
 E2M  C9    C8   C7   112.92  3.000
 E2M  H18   C18  C19  119.09  3.000
 E2M  H18   C18  C3   120.22  3.000
 E2M  C19   C18  C3   120.68  3.000
 E2M  H19   C19  C20  119.47  3.000
 E2M  H19   C19  C18  118.65  3.000
 E2M  C20   C19  C18  121.82  3.000
 E2M  C21   C20  C28  124.08  3.000
 E2M  C28   C20  C19  117.73  3.000
 E2M  C21   C20  C19  118.11  3.000
 E2M  C29   C28  C20  117.75  3.000
 E2M  C29   C28  C2   121.90  3.000
 E2M  C20   C28  C2   120.18  3.000
 E2M  F3    C29  F4   108.15  3.000
 E2M  F4    C29  F5   107.16  3.000
 E2M  F3    C29  F5   104.36  3.000
 E2M  F4    C29  C28  112.95  3.000
 E2M  F3    C29  C28  113.37  3.000
 E2M  F5    C29  C28  110.32  3.000
 E2M  H21   C21  C22  117.23  3.000
 E2M  H21   C21  C20  120.28  3.000
 E2M  C22   C21  C20  122.48  3.000
 E2M  H22   C22  C23  120.10  3.000
 E2M  H22   C22  C21  120.18  3.000
 E2M  C23   C22  C21  119.66  3.000
 E2M  N     C23  O5   121.89  3.000
 E2M  N     C23  C22  117.75  3.000
 E2M  O5    C23  C22  120.35  3.000
 E2M  C24   N    C27  112.05  3.000
 E2M  C24   N    C23  126.93  3.000
 E2M  C27   N    C23  120.25  3.000
 E2M  H27A  C27  H27  107.90  3.000
 E2M  H27A  C27  C26  110.16  3.000
 E2M  H27   C27  C26  109.54  3.000
 E2M  H27A  C27  N    109.55  3.000
 E2M  H27   C27  N    110.10  3.000
 E2M  C26   C27  N    109.58  3.000
 E2M  H26A  C26  H26  107.96  3.000
 E2M  H26A  C26  O4   107.49  3.000
 E2M  H26   C26  O4   110.60  3.000
 E2M  H26A  C26  C27  109.58  3.000
 E2M  H26   C26  C27  109.20  3.000
 E2M  O4    C26  C27  111.91  3.000
 E2M  C25   O4   C26  111.06  3.000
 E2M  H25A  C25  H25  108.10  3.000
 E2M  H25A  C25  C24  109.56  3.000
 E2M  H25   C25  C24  109.09  3.000
 E2M  H25A  C25  O4   107.62  3.000
 E2M  H25   C25  O4   110.78  3.000
 E2M  C24   C25  O4   111.60  3.000
 E2M  H24A  C24  H24  107.05  3.000
 E2M  H24A  C24  C25  108.78  3.000
 E2M  H24   C24  C25  110.04  3.000
 E2M  H24A  C24  N    112.06  3.000
 E2M  H24   C24  N    109.01  3.000
 E2M  C25   C24  N    109.85  3.000
 E2M  C4    S    C3   102.33  3.000
 E2M  F2    C1   F1   106.65  3.000
 E2M  F1    C1   F6   104.88  3.000
 E2M  F2    C1   F6   108.51  3.000
 E2M  F1    C1   C2   110.27  3.000
 E2M  F6    C1   C2   112.31  3.000
 E2M  F2    C1   C2   113.70  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
 E2M  CONST_01  C19  C20  C28  C2     0.00   0.0  0
 E2M  CONST_02  C19  C18  C3   C2     0.00   0.0  0
 E2M  CONST_03  C20  C28  C2   C3     0.00   0.0  0
 E2M  CONST_04  C20  C19  C18  C3     0.00   0.0  0
 E2M  CONST_05  C15  C14  C5   C4     0.00   0.0  0
 E2M  CONST_06  C15  C16  C17  C4     0.00   0.0  0
 E2M  CONST_07  C16  C17  C4   C5     0.00   0.0  0
 E2M  CONST_08  C16  C15  C14  C5     0.00   0.0  0
 E2M  CONST_09  C14  C5   C4   C17    0.00   0.0  0
 E2M  CONST_10  C14  C15  C16  C17    0.00   0.0  0
 E2M  CONST_11  C28  C2   C3   C18    0.00   0.0  0
 E2M  CONST_12  C28  C20  C19  C18    0.00   0.0  0
 E2M  CONST_13  C17  C4   C5   O1   180.00   0.0  0
 E2M  CONST_14  C15  C14  C5   O1   180.00   0.0  0
 E2M  CONST_16  C18  C3   C2   C1   180.00   0.0  0
 E2M  CONST_17  C21  C20  C28  C2   180.00   0.0  0
 E2M  CONST_19  C28  C2   C3   S    180.00   0.0  0
 E2M  CONST_20  C19  C18  C3   S    180.00   0.0  0
 E2M  CONST_21  C14  C5   C4   S    180.00   0.0  0
 E2M  CONST_22  C16  C17  C4   S    180.00   0.0  0
 E2M  CONST_23  C21  C20  C19  C18  180.00   0.0  0
 E2M  CONST_24  C29  C28  C20  C19  180.00   0.0  0
 E2M  CONST_25  H18  C18  C3   C2   180.00   0.0  0
 E2M  CONST_26  H19  C19  C18  C3   180.00   0.0  0
 E2M  CONST_27  H14  C14  C5   C4   180.00   0.0  0
 E2M  CONST_28  H16  C16  C17  C4   180.00   0.0  0
 E2M  CONST_29  H17  C17  C4   C5   180.00   0.0  0
 E2M  CONST_30  H15  C15  C14  C5   180.00   0.0  0
 E2M  CONST_31  C27  N    C23  C22  180.00   0.0  0
 E2M  CONST_32  C24  N    C23  C22    0.00   0.0  0
 E2M  CONST_33  C27  N    C23  O5     0.00   0.0  0
 E2M  CONST_34  C24  N    C23  O5   180.00   0.0  0
 E2M  CONST_35  HO3  O3   C13  C10  180.00   0.0  0
 E2M  Var_01    C10  C11  C12  C7    55.35  30.0  1
 E2M  Var_02    C10  C9   C8   C7   -56.43  30.0  1
 E2M  Var_03    O4   C26  C27  N    -55.60  30.0  1
 E2M  Var_04    O4   C25  C24  N     55.78  30.0  1
 E2M  Var_05    C25  C24  N    C27  -54.16  30.0  1
 E2M  Var_06    C24  N    C27  C26   53.92  30.0  1
 E2M  Var_07    C24  C25  O4   C26  -58.22  30.0  1
 E2M  Var_08    C5   C4   S    C3    67.32  30.0  2
 E2M  Var_09    C18  C3   S    C4    24.50  30.0  2
 E2M  Var_10    F5   C29  C28  C2   135.29  30.0  3
 E2M  Var_11    F2   C1   C2   C3    89.63  30.0  2
 E2M  Var_12    C7   C6   O1   C5   175.36  30.0  2
 E2M  Var_13    C14  C5   O1   C6     4.81  30.0  2
 E2M  Var_14    C22  C21  C20  C19   32.96  30.0  2
 E2M  Var_15    C23  C22  C21  C20  179.17   0.0  2
 E2M  Var_16    N    C23  C22  C21  169.67  30.0  1

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
 E2M  chir_01  C7   C6  C12  C8   negativ
 E2M  chir_02  C10  C9  C13  C11  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
 E2M  plan-1  O1   0.020
 E2M  plan-1  C4   0.020
 E2M  plan-1  C5   0.020
 E2M  plan-1  C17  0.020
 E2M  plan-1  C16  0.020
 E2M  plan-1  C15  0.020
 E2M  plan-1  C14  0.020
 E2M  plan-1  H17  0.020
 E2M  plan-1  H16  0.020
 E2M  plan-1  H15  0.020
 E2M  plan-1  H14  0.020
 E2M  plan-1  S    0.020
 E2M  plan-2  C2   0.020
 E2M  plan-2  C3   0.020
 E2M  plan-2  C18  0.020
 E2M  plan-2  C19  0.020
 E2M  plan-2  C20  0.020
 E2M  plan-2  C28  0.020
 E2M  plan-2  C29  0.020
 E2M  plan-2  C21  0.020
 E2M  plan-2  H18  0.020
 E2M  plan-2  H19  0.020
 E2M  plan-2  S    0.020
 E2M  plan-2  C1   0.020
 E2M  plan-3  C22  0.020
 E2M  plan-3  C23  0.020
 E2M  plan-3  O5   0.020
 E2M  plan-3  N    0.020
 E2M  plan-3  C27  0.020
 E2M  plan-3  C24  0.020
 E2M  plan-4  C10  0.020
 E2M  plan-4  C13  0.020
 E2M  plan-4  O3   0.020
 E2M  plan-4  O2   0.020
 E2M  plan-4  HO3  0.020
 E2M  plan-5  C20  0.020
 E2M  plan-5  C21  0.020
 E2M  plan-5  C22  0.020
 E2M  plan-5  C23  0.020
 E2M  plan-5  H21  0.020
 E2M  plan-5  H22  0.020

