# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 01:58:34 2021
#   Inital geometry file: a 186 line input string
#   Ligand name: 5-{4-[(4-methoxybenzoyl)amino]phenoxy}-2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)C(=O)Nc2ccc(Oc3ccc(N(C(C)C)C(=O)[C@H]4CC[C@H](C)CC4)c(c3)C(O)=O)cc2
#
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
 1ML  1ML  '5-{4-[(4-methoxybenzoyl)amino]phenoxy}-2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}benzoic acid'  ligand  76  40  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1ML
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
 1ML  C01  C  CR6   0  -0.020  19.0183   1.4136  13.4778
 1ML  C02  C  CR16  0  -0.359  19.2377   1.6359  14.8345
 1ML  C03  C  CR6   0   0.386  18.2581   2.2389  15.6102
 1ML  C04  C  CR16  0  -0.334  17.0694   2.6543  15.0265
 1ML  C05  C  CR16  0  -0.229  16.8657   2.4470  13.6743
 1ML  C06  C  CR6   0   0.231  17.8162   1.8127  12.8821
 1ML  O07  O  O2    0  -0.512  18.4171   2.4743  16.9396
 1ML  C08  C  CR6   0   0.289  19.2303   1.6298  17.6584
 1ML  C09  C  CR16  0  -0.300  20.3738   2.1343  18.2545
 1ML  C10  C  CR16  0  -0.357  21.1779   1.2941  19.0050
 1ML  C11  C  CR6   0   0.384  20.8637  -0.0577  19.1618
 1ML  C12  C  CR16  0  -0.311  19.7033  -0.5513  18.5606
 1ML  C13  C  CR16  0  -0.286  18.8963   0.2944  17.8157
 1ML  C14  C  C     0   0.511  20.0591   0.6734  12.7114
 1ML  O15  O  OH1   0  -0.585  21.2848   1.0062  13.0903
 1ML  O16  O  O     0  -0.416  19.8251  -0.1481  11.8616
 1ML  N17  N  NT    0  -0.554  17.5598   1.6247  11.4999
 1ML  C18  C  CH1   0  -0.119  17.8992   2.7223  10.5771
 1ML  C19  C  CH3   0  -0.667  17.1729   4.0128  10.9333
 1ML  C20  C  CH3   0  -0.671  19.4016   2.9481  10.4658
 1ML  C21  C  C     0   0.589  17.0751   0.4442  11.0153
 1ML  C23  C  CH1   0  -0.395  16.5862  -0.5832  12.0181
 1ML  O22  O  O     0  -0.493  16.9555   0.2441   9.8159
 1ML  C24  C  CH2   0  -0.418  15.0670  -0.4307  12.1841
 1ML  C25  C  CH2   0  -0.414  14.5308  -1.4392  13.1931
 1ML  C26  C  CH1   0  -0.224  14.8858  -2.8777  12.8208
 1ML  C27  C  CH2   0  -0.421  16.3925  -3.0121  12.6107
 1ML  C28  C  CH2   0  -0.414  16.9272  -2.0099  11.5938
 1ML  C29  C  CH3   0  -0.655  14.3760  -3.8617  13.8649
 1ML  N30  N  NH1   0  -0.766  21.7467  -0.8212  19.9301
 1ML  C31  C  C     0   0.534  21.7539  -2.1634  20.1428
 1ML  O32  O  O     0  -0.466  20.9466  -2.9278  19.6395
 1ML  C33  C  CR6   0  -0.070  22.8394  -2.6630  21.0297
 1ML  C34  C  CR16  0  -0.248  23.2038  -4.0017  20.9253
 1ML  C35  C  CR16  0  -0.371  24.1991  -4.5461  21.7199
 1ML  C36  C  CR6   0   0.391  24.8452  -3.7478  22.6640
 1ML  C37  C  CR16  0  -0.328  24.4751  -2.4056  22.7910
 1ML  C38  C  CR16  0  -0.279  23.4907  -1.8754  21.9834
 1ML  O39  O  O2    0  -0.462  25.8133  -4.1771  23.4834
 1ML  C40  C  CH3   0  -0.440  26.2230  -5.5306  23.4067
 1ML  H1   H  HCR6  0   0.294  20.1673   1.3192  15.2880
 1ML  H2   H  HCR6  0   0.283  16.3048   3.1303  15.6268
 1ML  H3   H  HCR6  0   0.275  15.9324   2.7625  13.2280
 1ML  H4   H  HCR6  0   0.278  20.6397   3.1767  18.1364
 1ML  H5   H  HCR6  0   0.279  22.0713   1.6966  19.4676
 1ML  H6   H  HCR6  0   0.288  19.4179  -1.5843  18.6635
 1ML  H7   H  HCR6  0   0.279  17.9979  -0.1011  17.3582
 1ML  H8   H  HOH1  0   0.490  21.9360   0.4641  12.6190
 1ML  H9   H  HCH1  0   0.257  17.5381   2.3955   9.6043
 1ML  H10  H  HCH3  0   0.237  16.0956   3.8605  11.0016
 1ML  H11  H  HCH3  0   0.228  17.5221   4.4432  11.8733
 1ML  H12  H  HCH3  0   0.244  17.3535   4.7497  10.1502
 1ML  H13  H  HCH3  0   0.241  19.9180   2.0518  10.1249
 1ML  H14  H  HCH3  0   0.243  19.5961   3.7376   9.7389
 1ML  H15  H  HCH3  0   0.222  19.8417   3.2682  11.4127
 1ML  H16  H  HCH1  0   0.246  17.0359  -0.4095  12.9985
 1ML  H17  H  HCH2  0   0.235  14.8175   0.5839  12.5050
 1ML  H18  H  HCH2  0   0.224  14.5803  -0.5832  11.2156
 1ML  H19  H  HCH2  0   0.207  14.9444  -1.2132  14.1833
 1ML  H20  H  HCH2  0   0.228  13.4457  -1.3327  13.2803
 1ML  H21  H  HCH1  0   0.209  14.3953  -3.1070  11.8654
 1ML  H22  H  HCH2  0   0.226  16.6331  -4.0295  12.2894
 1ML  H23  H  HCH2  0   0.204  16.9034  -2.8640  13.5701
 1ML  H24  H  HCH2  0   0.215  16.4935  -2.2174  10.6121
 1ML  H25  H  HCH2  0   0.238  18.0083  -2.1204  11.4934
 1ML  H26  H  HCH3  0   0.223  13.2908  -3.8046  13.9686
 1ML  H27  H  HCH3  0   0.223  14.6316  -4.8900  13.6024
 1ML  H28  H  HCH3  0   0.212  14.8125  -3.6525  14.8448
 1ML  H29  H  HNH1  0   0.423  22.5266  -0.2998  20.2987
 1ML  H30  H  HCR6  0   0.266  22.7111  -4.6377  20.2023
 1ML  H31  H  HCR6  0   0.287  24.4564  -5.5879  21.5896
 1ML  H32  H  HCR6  0   0.273  24.9613  -1.7856  23.5334
 1ML  H33  H  HCR6  0   0.262  23.2208  -0.8377  22.1348
 1ML  H34  H  HCH3  0   0.264  27.0089  -5.6561  24.1466
 1ML  H35  H  HCH3  0   0.234  25.4053  -6.2162  23.6415
 1ML  H36  H  HCH3  0   0.233  26.6242  -5.7786  22.4213

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
 1ML  O22  C21  double    1.222  0.020  1.222
 1ML  C20  C18  single    1.523  0.020  1.523
 1ML  C18  C19  single    1.523  0.020  1.523
 1ML  C18  N17  single    1.474  0.020  1.474
 1ML  C21  N17  single    1.365  0.020  1.365
 1ML  C21  C23  single    1.517  0.020  1.517
 1ML  C28  C23  single    1.527  0.020  1.527
 1ML  C28  C27  single    1.525  0.020  1.525
 1ML  N17  C06  single    1.418  0.020  1.418
 1ML  O16  C14  double    1.205  0.020  1.205
 1ML  C23  C24  single    1.536  0.020  1.536
 1ML  C27  C26  single    1.527  0.020  1.527
 1ML  C14  O15  single    1.325  0.020  1.325
 1ML  C14  C01  single    1.489  0.020  1.489
 1ML  C24  C25  single    1.524  0.020  1.524
 1ML  C26  C25  single    1.528  0.020  1.528
 1ML  C26  C29  single    1.523  0.020  1.523
 1ML  C06  C01  aromatic  1.400  0.020  1.400
 1ML  C06  C05  aromatic  1.390  0.020  1.390
 1ML  C01  C02  aromatic  1.392  0.020  1.392
 1ML  C05  C04  aromatic  1.383  0.020  1.383
 1ML  C02  C03  aromatic  1.387  0.020  1.387
 1ML  C04  C03  aromatic  1.388  0.020  1.388
 1ML  C03  O07  single    1.359  0.020  1.359
 1ML  O07  C08  single    1.375  0.020  1.375
 1ML  C13  C08  aromatic  1.385  0.020  1.385
 1ML  C13  C12  aromatic  1.386  0.020  1.386
 1ML  C08  C09  aromatic  1.385  0.020  1.385
 1ML  C12  C11  aromatic  1.397  0.020  1.397
 1ML  C09  C10  aromatic  1.384  0.020  1.384
 1ML  C11  C10  aromatic  1.397  0.020  1.397
 1ML  C11  N30  single    1.397  0.020  1.397
 1ML  O32  C31  double    1.220  0.020  1.220
 1ML  N30  C31  single    1.359  0.020  1.359
 1ML  C31  C33  single    1.488  0.020  1.488
 1ML  C33  C34  aromatic  1.391  0.020  1.391
 1ML  C33  C38  aromatic  1.398  0.020  1.398
 1ML  C34  C35  aromatic  1.385  0.020  1.385
 1ML  C38  C37  aromatic  1.379  0.020  1.379
 1ML  C35  C36  aromatic  1.395  0.020  1.395
 1ML  C37  C36  aromatic  1.398  0.020  1.398
 1ML  C36  O39  single    1.339  0.020  1.339
 1ML  C40  O39  single    1.416  0.020  1.416
 1ML  C02  H1   single    0.930  0.020  1.080
 1ML  C04  H2   single    0.930  0.020  1.080
 1ML  C05  H3   single    0.930  0.020  1.080
 1ML  C09  H4   single    0.930  0.020  1.080
 1ML  C10  H5   single    0.930  0.020  1.080
 1ML  C12  H6   single    0.930  0.020  1.080
 1ML  C13  H7   single    0.930  0.020  1.080
 1ML  O15  H8   single    0.850  0.020  0.980
 1ML  C18  H9   single    0.970  0.020  1.090
 1ML  C19  H10  single    0.970  0.020  1.090
 1ML  C19  H11  single    0.970  0.020  1.090
 1ML  C19  H12  single    0.970  0.020  1.090
 1ML  C20  H13  single    0.970  0.020  1.090
 1ML  C20  H14  single    0.970  0.020  1.090
 1ML  C20  H15  single    0.970  0.020  1.090
 1ML  C23  H16  single    0.970  0.020  1.090
 1ML  C24  H17  single    0.970  0.020  1.090
 1ML  C24  H18  single    0.970  0.020  1.090
 1ML  C25  H19  single    0.970  0.020  1.090
 1ML  C25  H20  single    0.970  0.020  1.090
 1ML  C26  H21  single    0.970  0.020  1.090
 1ML  C27  H22  single    0.970  0.020  1.090
 1ML  C27  H23  single    0.970  0.020  1.090
 1ML  C28  H24  single    0.970  0.020  1.090
 1ML  C28  H25  single    0.970  0.020  1.090
 1ML  C29  H26  single    0.970  0.020  1.090
 1ML  C29  H27  single    0.970  0.020  1.090
 1ML  C29  H28  single    0.970  0.020  1.090
 1ML  N30  H29  single    0.860  0.020  1.020
 1ML  C34  H30  single    0.930  0.020  1.080
 1ML  C35  H31  single    0.930  0.020  1.080
 1ML  C37  H32  single    0.930  0.020  1.080
 1ML  C38  H33  single    0.930  0.020  1.080
 1ML  C40  H34  single    0.970  0.020  1.090
 1ML  C40  H35  single    0.970  0.020  1.090
 1ML  C40  H36  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
 1ML  C14  C01  C06  121.52  3.000
 1ML  C06  C01  C02  120.30  3.000
 1ML  C14  C01  C02  118.08  3.000
 1ML  H1   C02  C03  119.97  3.000
 1ML  H1   C02  C01  119.82  3.000
 1ML  C03  C02  C01  120.20  3.000
 1ML  O07  C03  C04  117.36  3.000
 1ML  O07  C03  C02  122.64  3.000
 1ML  C04  C03  C02  119.98  3.000
 1ML  H2   C04  C05  120.28  3.000
 1ML  H2   C04  C03  120.22  3.000
 1ML  C05  C04  C03  119.50  3.000
 1ML  H3   C05  C06  119.20  3.000
 1ML  H3   C05  C04  119.13  3.000
 1ML  C06  C05  C04  121.65  3.000
 1ML  N17  C06  C05  119.48  3.000
 1ML  C05  C06  C01  118.34  3.000
 1ML  N17  C06  C01  122.16  3.000
 1ML  C08  O07  C03  118.29  3.000
 1ML  C13  C08  C09  120.09  3.000
 1ML  C09  C08  O07  119.31  3.000
 1ML  C13  C08  O07  120.58  3.000
 1ML  H4   C09  C10  120.07  3.000
 1ML  H4   C09  C08  120.45  3.000
 1ML  C10  C09  C08  119.48  3.000
 1ML  H5   C10  C11  119.80  3.000
 1ML  H5   C10  C09  119.01  3.000
 1ML  C11  C10  C09  121.18  3.000
 1ML  N30  C11  C12  124.64  3.000
 1ML  N30  C11  C10  116.64  3.000
 1ML  C12  C11  C10  118.72  3.000
 1ML  H6   C12  C13  118.84  3.000
 1ML  H6   C12  C11  121.20  3.000
 1ML  C13  C12  C11  119.95  3.000
 1ML  H7   C13  C12  119.15  3.000
 1ML  H7   C13  C08  120.26  3.000
 1ML  C12  C13  C08  120.58  3.000
 1ML  O16  C14  O15  123.53  3.000
 1ML  O15  C14  C01  111.98  3.000
 1ML  O16  C14  C01  124.48  3.000
 1ML  H8   O15  C14  109.98  3.000
 1ML  C21  N17  C18  120.24  3.000
 1ML  C21  N17  C06  121.66  3.000
 1ML  C18  N17  C06  118.03  3.000
 1ML  H9   C18  C20  107.85  3.000
 1ML  H9   C18  C19  107.78  3.000
 1ML  C20  C18  C19  111.21  3.000
 1ML  H9   C18  N17  105.06  3.000
 1ML  C19  C18  N17  112.02  3.000
 1ML  C20  C18  N17  112.54  3.000
 1ML  H12  C19  H11  107.41  3.000
 1ML  H12  C19  H10  107.64  3.000
 1ML  H11  C19  H10  108.50  3.000
 1ML  H12  C19  C18  109.01  3.000
 1ML  H11  C19  C18  112.53  3.000
 1ML  H10  C19  C18  111.56  3.000
 1ML  H15  C20  H14  107.09  3.000
 1ML  H15  C20  H13  108.75  3.000
 1ML  H14  C20  H13  107.61  3.000
 1ML  H15  C20  C18  112.18  3.000
 1ML  H14  C20  C18  109.38  3.000
 1ML  H13  C20  C18  111.62  3.000
 1ML  O22  C21  C23  120.44  3.000
 1ML  C23  C21  N17  117.74  3.000
 1ML  O22  C21  N17  121.66  3.000
 1ML  H16  C23  C28  107.81  3.000
 1ML  H16  C23  C24  107.12  3.000
 1ML  C28  C23  C24  110.10  3.000
 1ML  H16  C23  C21  110.67  3.000
 1ML  C24  C23  C21  108.85  3.000
 1ML  C28  C23  C21  112.16  3.000
 1ML  H18  C24  H17  106.71  3.000
 1ML  H18  C24  C25  109.71  3.000
 1ML  H17  C24  C25  109.85  3.000
 1ML  H18  C24  C23  109.29  3.000
 1ML  H17  C24  C23  110.47  3.000
 1ML  C25  C24  C23  110.73  3.000
 1ML  H20  C25  H19  106.39  3.000
 1ML  H20  C25  C26  109.98  3.000
 1ML  H19  C25  C26  109.06  3.000
 1ML  H20  C25  C24  109.71  3.000
 1ML  H19  C25  C24  109.19  3.000
 1ML  C26  C25  C24  112.33  3.000
 1ML  H21  C26  C29  108.19  3.000
 1ML  H21  C26  C27  107.62  3.000
 1ML  C29  C26  C27  111.58  3.000
 1ML  H21  C26  C25  107.75  3.000
 1ML  C29  C26  C25  111.32  3.000
 1ML  C27  C26  C25  110.22  3.000
 1ML  H23  C27  H22  106.26  3.000
 1ML  H23  C27  C28  109.34  3.000
 1ML  H22  C27  C28  109.78  3.000
 1ML  H23  C27  C26  109.10  3.000
 1ML  H22  C27  C26  109.83  3.000
 1ML  C28  C27  C26  112.33  3.000
 1ML  H25  C28  H24  106.93  3.000
 1ML  H25  C28  C27  110.01  3.000
 1ML  H24  C28  C27  109.58  3.000
 1ML  H25  C28  C23  109.96  3.000
 1ML  H24  C28  C23  109.77  3.000
 1ML  C27  C28  C23  110.52  3.000
 1ML  H28  C29  H27  107.60  3.000
 1ML  H28  C29  H26  107.57  3.000
 1ML  H27  C29  H26  107.75  3.000
 1ML  H28  C29  C26  110.95  3.000
 1ML  H27  C29  C26  111.44  3.000
 1ML  H26  C29  C26  111.36  3.000
 1ML  H29  N30  C31  116.72  3.000
 1ML  H29  N30  C11  114.04  3.000
 1ML  C31  N30  C11  128.98  3.000
 1ML  C33  C31  O32  121.20  3.000
 1ML  C33  C31  N30  115.38  3.000
 1ML  O32  C31  N30  123.41  3.000
 1ML  C38  C33  C34  118.11  3.000
 1ML  C38  C33  C31  123.87  3.000
 1ML  C34  C33  C31  117.99  3.000
 1ML  H30  C34  C35  118.67  3.000
 1ML  H30  C34  C33  119.77  3.000
 1ML  C35  C34  C33  121.56  3.000
 1ML  H31  C35  C36  121.52  3.000
 1ML  H31  C35  C34  118.73  3.000
 1ML  C36  C35  C34  119.75  3.000
 1ML  O39  C36  C37  116.33  3.000
 1ML  O39  C36  C35  124.44  3.000
 1ML  C37  C36  C35  119.22  3.000
 1ML  H32  C37  C38  120.13  3.000
 1ML  H32  C37  C36  119.55  3.000
 1ML  C38  C37  C36  120.31  3.000
 1ML  H33  C38  C37  117.67  3.000
 1ML  H33  C38  C33  121.28  3.000
 1ML  C37  C38  C33  121.03  3.000
 1ML  C40  O39  C36  118.84  3.000
 1ML  H36  C40  H35  109.04  3.000
 1ML  H36  C40  H34  108.81  3.000
 1ML  H35  C40  H34  108.81  3.000
 1ML  H36  C40  O39  111.84  3.000
 1ML  H35  C40  O39  111.81  3.000
 1ML  H34  C40  O39  106.42  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
 1ML  CONST_01  C04  C05  C06  C01     0.00   0.0  0
 1ML  CONST_02  C04  C03  C02  C01     0.00   0.0  0
 1ML  CONST_03  C05  C06  C01  C02     0.00   0.0  0
 1ML  CONST_04  C05  C04  C03  C02     0.00   0.0  0
 1ML  CONST_05  C06  C01  C02  C03     0.00   0.0  0
 1ML  CONST_06  C06  C05  C04  C03     0.00   0.0  0
 1ML  CONST_07  C11  C12  C13  C08     0.00   0.0  0
 1ML  CONST_08  C11  C10  C09  C08     0.00   0.0  0
 1ML  CONST_09  C12  C13  C08  C09     0.00   0.0  0
 1ML  CONST_10  C12  C11  C10  C09     0.00   0.0  0
 1ML  CONST_11  C13  C08  C09  C10     0.00   0.0  0
 1ML  CONST_12  C13  C12  C11  C10     0.00   0.0  0
 1ML  CONST_13  C36  C35  C34  C33     0.00   0.0  0
 1ML  CONST_14  C36  C37  C38  C33     0.00   0.0  0
 1ML  CONST_15  C37  C38  C33  C34     0.00   0.0  0
 1ML  CONST_16  C37  C36  C35  C34     0.00   0.0  0
 1ML  CONST_17  C38  C33  C34  C35     0.00   0.0  0
 1ML  CONST_18  C38  C37  C36  C35     0.00   0.0  0
 1ML  CONST_19  O07  C03  C02  C01   180.00   0.0  0
 1ML  CONST_20  N17  C06  C01  C02   180.00   0.0  0
 1ML  CONST_21  C14  C01  C02  C03   180.00   0.0  0
 1ML  CONST_22  N17  C06  C05  C04   180.00   0.0  0
 1ML  CONST_23  C14  C01  C06  C05   180.00   0.0  0
 1ML  CONST_24  O07  C03  C04  C05   180.00   0.0  0
 1ML  CONST_25  C12  C13  C08  O07   180.00   0.0  0
 1ML  CONST_26  C10  C09  C08  O07   180.00   0.0  0
 1ML  CONST_27  N30  C11  C10  C09   180.00   0.0  0
 1ML  CONST_28  N30  C11  C12  C13   180.00   0.0  0
 1ML  CONST_29  C35  C34  C33  C31   180.00   0.0  0
 1ML  CONST_30  C37  C38  C33  C31   180.00   0.0  0
 1ML  CONST_31  O39  C36  C35  C34   180.00   0.0  0
 1ML  CONST_32  O39  C36  C37  C38   180.00   0.0  0
 1ML  CONST_33  H3   C05  C06  C01   180.00   0.0  0
 1ML  CONST_34  H2   C04  C03  C02   180.00   0.0  0
 1ML  CONST_35  H1   C02  C03  C04   180.00   0.0  0
 1ML  CONST_36  H6   C12  C13  C08   180.00   0.0  0
 1ML  CONST_37  H5   C10  C09  C08   180.00   0.0  0
 1ML  CONST_38  H7   C13  C08  C09   180.00   0.0  0
 1ML  CONST_39  H4   C09  C10  C11   180.00   0.0  0
 1ML  CONST_40  H31  C35  C34  C33   180.00   0.0  0
 1ML  CONST_41  H32  C37  C38  C33   180.00   0.0  0
 1ML  CONST_42  H33  C38  C33  C34   180.00   0.0  0
 1ML  CONST_43  H30  C34  C35  C36   180.00   0.0  0
 1ML  CONST_44  C23  C21  N17  C06     0.00   0.0  0
 1ML  CONST_45  C33  C31  N30  C11   180.00   0.0  0
 1ML  CONST_50  C31  N30  C11  C10   180.00   0.0  0
 1ML  CONST_51  C31  N30  C11  C12     0.00   0.0  0
 1ML  CONST_52  H29  N30  C11  C10     0.00   0.0  0
 1ML  CONST_53  O22  C21  N17  C06   180.00   0.0  0
 1ML  CONST_54  O32  C31  N30  C11     0.00   0.0  0
 1ML  CONST_55  C23  C21  N17  C18   180.00   0.0  0
 1ML  CONST_56  H8   O15  C14  C01   180.00   0.0  0
 1ML  CONST_57  O22  C21  N17  C18     0.00   0.0  0
 1ML  Var_01    C26  C27  C28  C23    56.84  30.0  1
 1ML  Var_02    C26  C25  C24  C23   -55.97  30.0  1
 1ML  Var_03    C13  C08  O07  C03   -64.60  30.0  2
 1ML  Var_04    O16  C14  C01  C02   140.39  30.0  2
 1ML  Var_05    C34  C33  C31  N30  -157.82  30.0  2
 1ML  Var_06    C20  C18  N17  C06    67.89  30.0  2
 1ML  Var_07    H34  C40  O39  C36   179.78  30.0  3
 1ML  Var_08    H13  C20  C18  N17    58.47  30.0  3
 1ML  Var_09    H10  C19  C18  N17   -53.85  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
 1ML  chir_01  C23  C21  C28  C24  positiv
 1ML  chir_02  C26  C27  C25  C29  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
 1ML  plan-1  C01  0.020
 1ML  plan-1  C02  0.020
 1ML  plan-1  C03  0.020
 1ML  plan-1  C04  0.020
 1ML  plan-1  C05  0.020
 1ML  plan-1  C06  0.020
 1ML  plan-1  O07  0.020
 1ML  plan-1  C14  0.020
 1ML  plan-1  N17  0.020
 1ML  plan-1  H1   0.020
 1ML  plan-1  H2   0.020
 1ML  plan-1  H3   0.020
 1ML  plan-2  C01  0.020
 1ML  plan-2  C14  0.020
 1ML  plan-2  O15  0.020
 1ML  plan-2  O16  0.020
 1ML  plan-2  H8   0.020
 1ML  plan-3  O07  0.020
 1ML  plan-3  C08  0.020
 1ML  plan-3  C09  0.020
 1ML  plan-3  C10  0.020
 1ML  plan-3  C11  0.020
 1ML  plan-3  C12  0.020
 1ML  plan-3  C13  0.020
 1ML  plan-3  N30  0.020
 1ML  plan-3  H4   0.020
 1ML  plan-3  H5   0.020
 1ML  plan-3  H6   0.020
 1ML  plan-3  H7   0.020
 1ML  plan-4  C31  0.020
 1ML  plan-4  C33  0.020
 1ML  plan-4  C34  0.020
 1ML  plan-4  C35  0.020
 1ML  plan-4  C36  0.020
 1ML  plan-4  C37  0.020
 1ML  plan-4  C38  0.020
 1ML  plan-4  O39  0.020
 1ML  plan-4  H30  0.020
 1ML  plan-4  H31  0.020
 1ML  plan-4  H32  0.020
 1ML  plan-4  H33  0.020
 1ML  plan-5  C11  0.020
 1ML  plan-5  N30  0.020
 1ML  plan-5  C31  0.020
 1ML  plan-5  O32  0.020
 1ML  plan-5  C33  0.020
 1ML  plan-5  H29  0.020
 1ML  plan-6  C06  0.020
 1ML  plan-6  N17  0.020
 1ML  plan-6  C18  0.020
 1ML  plan-6  C21  0.020
 1ML  plan-6  C23  0.020
 1ML  plan-6  O22  0.020

