# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  9 21:50:08 2020
#   Inital geometry file: a 228 line input string
#   Ligand name: N-{(1S,2S)-1-benzyl-2-hydroxy-2-[(4S)-1,2,2-trimethyl-5-oxoimidazolidin-4-yl]ethyl}-N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@@H]3NC(C)(C)N(C)C3=O)N(C)[S](C)(=O)=O)c4ccc(F)cc4
#
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
 MY9  MY9  N-{(1S,2S)-1-benzyl-2-hydroxy-2-[(4S)-1,2,2-trimethyl-5-oxoimidazolidin-4-yl]ethyl}-N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide  ligand  86  46  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_MY9
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
 MY9  C1    C  CR16  0  -0.290   -9.7067  -1.3360   1.7775
 MY9  C2    C  CR6   0   0.155  -10.1719  -0.3504   0.9122
 MY9  C3    C  CR16  0  -0.293  -11.5266  -0.3182   0.6050
 MY9  C4    C  CR16  0  -0.398  -12.4094  -1.2443   1.1436
 MY9  C5    C  CR6   0   0.511  -11.9103  -2.2101   1.9946
 MY9  C6    C  CR16  0  -0.397  -10.5697  -2.2751   2.3231
 MY9  C7    C  CH1   0  -0.163   -9.2439   0.7058   0.3520
 MY9  N1    N  NH1   0  -0.650   -7.9854   0.1488  -0.1067
 MY9  C8    C  C     0   0.545   -7.8986  -0.6290  -1.2033
 MY9  C9    C  CR6   0  -0.025   -6.5299  -1.1474  -1.5121
 MY9  C10   C  CR16  0  -0.329   -5.3891  -0.4125  -1.2122
 MY9  C11   C  CR6   0  -0.012   -4.1357  -0.9325  -1.4942
 MY9  C12   C  CR16  0  -0.274   -4.0156  -2.1831  -2.0797
 MY9  C13   C  CR6   0   0.319   -5.1564  -2.8995  -2.4260
 MY9  C14   C  CR16  0  -0.278   -6.4121  -2.3791  -2.1479
 MY9  N2    N  N     0  -0.665   -5.0476  -4.1494  -3.0971
 MY9  S1    S  S     0   1.324   -5.2057  -5.5142  -2.1482
 MY9  C15   C  CH3   0  -0.804   -3.6983  -5.6272  -1.2084
 MY9  C16   C  CH3   0  -0.556   -4.0873  -4.2328  -4.1984
 MY9  C17   C  C     0   0.502   -2.9122  -0.1276  -1.1881
 MY9  O1    O  O     0  -0.463   -8.8592  -0.8981  -1.9048
 MY9  O2    O  OS    0  -0.656   -5.2675  -6.6463  -3.0563
 MY9  O3    O  OS    0  -0.647   -6.3017  -5.2742  -1.2268
 MY9  O4    O  O     0  -0.477   -2.6611   0.9028  -1.7959
 MY9  C18   C  CH3   0  -0.678   -8.9598   1.7911   1.3834
 MY9  N3    N  NH1   0  -0.612   -2.1622  -0.6439  -0.2129
 MY9  C19   C  CH1   0  -0.089   -0.8948  -0.1175   0.2462
 MY9  C20   C  CH2   0  -0.527    0.1824  -0.1953  -0.8521
 MY9  C21   C  CR6   0   0.145    0.1380  -1.5202  -1.5615
 MY9  C22   C  CR16  0  -0.303    0.5166  -2.6905  -0.9047
 MY9  C23   C  CR16  0  -0.234    0.4019  -3.9256  -1.5261
 MY9  C24   C  CR16  0  -0.276   -0.0868  -4.0116  -2.8248
 MY9  C25   C  CR16  0  -0.255   -0.4517  -2.8518  -3.4952
 MY9  C26   C  CR16  0  -0.323   -0.3417  -1.6177  -2.8647
 MY9  C27   C  CH1   0   0.061   -0.9814   1.2885   0.8668
 MY9  O5    O  OH1   0  -0.692    0.2364   1.4579   1.5481
 MY9  F1    F  F     0  -0.317  -12.7533  -3.1181   2.5158
 MY9  C28   C  CT    0   0.247   -4.2880   2.4173   2.0413
 MY9  N4    N  NH1   0  -0.602   -3.4637   1.5986   1.1650
 MY9  C29   C  CH1   0  -0.279   -2.1760   1.4439   1.8260
 MY9  C30   C  C     0   0.575   -2.0746   2.6929   2.7021
 MY9  N5    N  NT    0  -0.456   -3.2991   3.2137   2.7873
 MY9  O6    O  O     0  -0.512   -1.0552   3.1276   3.2331
 MY9  C31   C  CH3   0  -0.534   -3.6569   4.3238   3.6314
 MY9  C33   C  CH3   0  -0.621   -5.0859   1.5329   2.9965
 MY9  H1    H  HCR6  0   0.255   -8.6552  -1.3888   2.0335
 MY9  H3    H  HCR6  0   0.261  -11.9063   0.4397  -0.0697
 MY9  H4    H  HCR6  0   0.279  -13.4628  -1.2183   0.8967
 MY9  H6    H  HCR6  0   0.279  -10.2035  -3.0442   2.9907
 MY9  H7    H  HCH1  0   0.271   -9.7339   1.1685  -0.5076
 MY9  HN1   H  HNH1  0   0.395   -7.2018   0.1786   0.5256
 MY9  H10   H  HCR6  0   0.262   -5.4594   0.5743  -0.7735
 MY9  H12   H  HCR6  0   0.278   -3.0294  -2.5819  -2.2890
 MY9  H14   H  HCR6  0   0.274   -7.2977  -2.9311  -2.4308
 MY9  H151  H  HCH3  0   0.286   -2.8418  -5.6667  -1.8788
 MY9  H152  H  HCH3  0   0.293   -3.6214  -4.7730  -0.5399
 MY9  H153  H  HCH3  0   0.321   -3.7431  -6.5447  -0.6235
 MY9  H161  H  HCH3  0   0.232   -3.0476  -4.3163  -3.8694
 MY9  H162  H  HCH3  0   0.281   -4.1832  -3.3290  -4.7949
 MY9  H163  H  HCH3  0   0.283   -4.3223  -5.0812  -4.8341
 MY9  H181  H  HCH3  0   0.229   -8.4287   1.3902   2.2501
 MY9  H182  H  HCH3  0   0.250   -8.3621   2.5943   0.9514
 MY9  H183  H  HCH3  0   0.259   -9.8934   2.2208   1.7423
 MY9  HN3   H  HNH1  0   0.409   -2.5141  -1.4554   0.2668
 MY9  H19   H  HCH1  0   0.273   -0.6016  -0.7867   1.0592
 MY9  H201  H  HCH2  0   0.266    1.1583  -0.0444  -0.3882
 MY9  H202  H  HCH2  0   0.253    0.0401   0.6154  -1.5678
 MY9  H22   H  HCR6  0   0.248    0.9011  -2.6369   0.1079
 MY9  H23   H  HCR6  0   0.254    0.6950  -4.8241  -0.9984
 MY9  H24   H  HCR6  0   0.257   -0.1746  -4.9743  -3.3123
 MY9  H25   H  HCR6  0   0.258   -0.8238  -2.9054  -4.5108
 MY9  H26   H  HCR6  0   0.251   -0.6422  -0.7177  -3.3889
 MY9  H27   H  HCH1  0   0.215   -1.0904   2.0379   0.0682
 MY9  HO5   H  HOH1  0   0.455    0.1278   2.1900   2.1787
 MY9  HN4   H  HNH1  0   0.360   -3.3163   2.1105   0.3012
 MY9  H29   H  HCH1  0   0.284   -2.1940   0.5753   2.4996
 MY9  H311  H  HCH3  0   0.264   -2.7587   4.7399   4.0797
 MY9  H312  H  HCH3  0   0.249   -4.3280   4.0100   4.4320
 MY9  H313  H  HCH3  0   0.254   -4.1486   5.1070   3.0554
 MY9  H321  H  HCH3  0   0.254   -4.6442   3.9859   0.5861
 MY9  H322  H  HCH3  0   0.240   -5.8429   2.6893   0.5836
 MY9  H323  H  HCH3  0   0.256   -5.8707   3.8935   1.8597
 MY9  H331  H  HCH3  0   0.224   -5.7562   0.8860   2.4291
 MY9  H332  H  HCH3  0   0.246   -4.4309   0.8931   3.5887
 MY9  H333  H  HCH3  0   0.236   -5.6951   2.1251   3.6804
 MY9  C32   C  CH3   0  -0.688   -5.2104   3.3054   1.2239

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
 MY9  C1   C2    aromatic  1.392  0.020  1.392
 MY9  C1   C6    aromatic  1.387  0.020  1.387
 MY9  C1   H1    single    0.930  0.020  1.080
 MY9  C2   C7    single    1.513  0.020  1.513
 MY9  C2   C3    aromatic  1.389  0.020  1.389
 MY9  C3   C4    aromatic  1.388  0.020  1.388
 MY9  C3   H3    single    0.930  0.020  1.080
 MY9  C4   C5    aromatic  1.381  0.020  1.381
 MY9  C4   H4    single    0.930  0.020  1.080
 MY9  C5   C6    aromatic  1.382  0.020  1.382
 MY9  C5   F1    single    1.344  0.020  1.344
 MY9  C6   H6    single    0.930  0.020  1.080
 MY9  C7   N1    single    1.451  0.020  1.451
 MY9  C7   C18   single    1.524  0.020  1.524
 MY9  C7   H7    single    0.970  0.020  1.090
 MY9  N1   C8    single    1.347  0.020  1.347
 MY9  N1   HN1   single    0.860  0.020  1.020
 MY9  C8   C9    single    1.496  0.020  1.496
 MY9  C8   O1    double    1.219  0.020  1.219
 MY9  C9   C14   aromatic  1.391  0.020  1.391
 MY9  C9   C10   aromatic  1.390  0.020  1.390
 MY9  C10  C11   aromatic  1.386  0.020  1.386
 MY9  C10  H10   single    0.930  0.020  1.080
 MY9  C11  C12   aromatic  1.386  0.020  1.386
 MY9  C11  C17   single    1.496  0.020  1.496
 MY9  C12  C13   aromatic  1.391  0.020  1.391
 MY9  C12  H12   single    0.930  0.020  1.080
 MY9  C13  N2    single    1.423  0.020  1.423
 MY9  C13  C14   aromatic  1.387  0.020  1.387
 MY9  C14  H14   single    0.930  0.020  1.080
 MY9  N2   C16   single    1.464  0.020  1.464
 MY9  N2   S1    single    1.670  0.020  1.670
 MY9  S1   C15   single    1.780  0.020  1.780
 MY9  S1   O3    double    1.452  0.020  1.452
 MY9  S1   O2    double    1.453  0.020  1.453
 MY9  C15  H151  single    0.970  0.020  1.090
 MY9  C15  H152  single    0.970  0.020  1.090
 MY9  C15  H153  single    0.970  0.020  1.090
 MY9  C16  H161  single    0.970  0.020  1.090
 MY9  C16  H162  single    0.970  0.020  1.090
 MY9  C16  H163  single    0.970  0.020  1.090
 MY9  C17  O4    double    1.222  0.020  1.222
 MY9  C17  N3    single    1.334  0.020  1.334
 MY9  C18  H181  single    0.970  0.020  1.090
 MY9  C18  H182  single    0.970  0.020  1.090
 MY9  C18  H183  single    0.970  0.020  1.090
 MY9  N3   C19   single    1.447  0.020  1.447
 MY9  N3   HN3   single    0.860  0.020  1.020
 MY9  C19  C20   single    1.540  0.020  1.540
 MY9  C19  C27   single    1.539  0.020  1.539
 MY9  C19  H19   single    0.970  0.020  1.090
 MY9  C20  C21   single    1.503  0.020  1.503
 MY9  C20  H201  single    0.970  0.020  1.090
 MY9  C20  H202  single    0.970  0.020  1.090
 MY9  C21  C22   aromatic  1.394  0.020  1.394
 MY9  C21  C26   aromatic  1.392  0.020  1.392
 MY9  C22  C23   aromatic  1.387  0.020  1.387
 MY9  C22  H22   single    0.930  0.020  1.080
 MY9  C23  C24   aromatic  1.390  0.020  1.390
 MY9  C23  H23   single    0.930  0.020  1.080
 MY9  C24  C25   aromatic  1.388  0.020  1.388
 MY9  C24  H24   single    0.930  0.020  1.080
 MY9  C25  C26   aromatic  1.390  0.020  1.390
 MY9  C25  H25   single    0.930  0.020  1.080
 MY9  C26  H26   single    0.930  0.020  1.080
 MY9  C27  C29   single    1.540  0.020  1.540
 MY9  C27  O5    single    1.406  0.020  1.406
 MY9  C27  H27   single    0.970  0.020  1.090
 MY9  O5   HO5   single    0.850  0.020  0.980
 MY9  C28  N5    single    1.473  0.020  1.473
 MY9  C28  C32   single    1.519  0.020  1.519
 MY9  C28  C33   single    1.527  0.020  1.527
 MY9  C28  N4    single    1.455  0.020  1.455
 MY9  N4   C29   single    1.456  0.020  1.456
 MY9  N4   HN4   single    0.890  0.020  1.040
 MY9  C29  C30   single    1.529  0.020  1.529
 MY9  C29  H29   single    0.970  0.020  1.090
 MY9  C30  O6    double    1.229  0.020  1.229
 MY9  C30  N5    single    1.333  0.020  1.333
 MY9  N5   C31   single    1.440  0.020  1.440
 MY9  C31  H311  single    0.970  0.020  1.090
 MY9  C31  H312  single    0.970  0.020  1.090
 MY9  C31  H313  single    0.970  0.020  1.090
 MY9  C32  H321  single    0.970  0.020  1.090
 MY9  C32  H322  single    0.970  0.020  1.090
 MY9  C32  H323  single    0.970  0.020  1.090
 MY9  C33  H331  single    0.970  0.020  1.090
 MY9  C33  H332  single    0.970  0.020  1.090
 MY9  C33  H333  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
 MY9  H1    C1   C6    118.54  3.000
 MY9  H1    C1   C2    120.39  3.000
 MY9  C6    C1   C2    121.07  3.000
 MY9  C7    C2   C3    119.99  3.000
 MY9  C3    C2   C1    118.68  3.000
 MY9  C7    C2   C1    121.29  3.000
 MY9  H3    C3   C4    119.04  3.000
 MY9  H3    C3   C2    119.71  3.000
 MY9  C4    C3   C2    121.25  3.000
 MY9  H4    C4   C5    120.62  3.000
 MY9  H4    C4   C3    120.96  3.000
 MY9  C5    C4   C3    118.42  3.000
 MY9  F1    C5   C6    118.98  3.000
 MY9  F1    C5   C4    119.00  3.000
 MY9  C6    C5   C4    122.02  3.000
 MY9  H6    C6   C5    120.56  3.000
 MY9  H6    C6   C1    120.88  3.000
 MY9  C5    C6   C1    118.57  3.000
 MY9  H7    C7   C18   108.33  3.000
 MY9  H7    C7   N1    107.64  3.000
 MY9  C18   C7   N1    109.01  3.000
 MY9  H7    C7   C2    108.17  3.000
 MY9  C18   C7   C2    111.15  3.000
 MY9  N1    C7   C2    112.40  3.000
 MY9  HN1   N1   C8    118.55  3.000
 MY9  HN1   N1   C7    117.71  3.000
 MY9  C8    N1   C7    122.34  3.000
 MY9  O1    C8   C9    121.70  3.000
 MY9  O1    C8   N1    123.02  3.000
 MY9  C9    C8   N1    115.28  3.000
 MY9  C14   C9   C10   119.82  3.000
 MY9  C10   C9   C8    121.55  3.000
 MY9  C14   C9   C8    118.60  3.000
 MY9  H10   C10  C11   118.90  3.000
 MY9  H10   C10  C9    121.09  3.000
 MY9  C11   C10  C9    120.00  3.000
 MY9  C17   C11  C12   120.07  3.000
 MY9  C17   C11  C10   119.74  3.000
 MY9  C12   C11  C10   120.19  3.000
 MY9  H12   C12  C13   120.56  3.000
 MY9  H12   C12  C11   119.49  3.000
 MY9  C13   C12  C11   119.92  3.000
 MY9  N2    C13  C14   119.56  3.000
 MY9  C14   C13  C12   119.95  3.000
 MY9  N2    C13  C12   120.48  3.000
 MY9  H14   C14  C13   119.82  3.000
 MY9  H14   C14  C9    120.15  3.000
 MY9  C13   C14  C9    120.02  3.000
 MY9  C16   N2   S1    116.31  3.000
 MY9  S1    N2   C13   116.27  3.000
 MY9  C16   N2   C13   117.08  3.000
 MY9  O3    S1   O2    119.56  3.000
 MY9  O2    S1   C15   108.46  3.000
 MY9  O3    S1   C15   108.34  3.000
 MY9  O2    S1   N2    106.60  3.000
 MY9  O3    S1   N2    107.28  3.000
 MY9  C15   S1   N2    105.77  3.000
 MY9  H153  C15  H152  109.55  3.000
 MY9  H153  C15  H151  109.43  3.000
 MY9  H152  C15  H151  110.57  3.000
 MY9  H153  C15  S1    107.59  3.000
 MY9  H152  C15  S1    109.55  3.000
 MY9  H151  C15  S1    110.09  3.000
 MY9  H163  C16  H162  108.01  3.000
 MY9  H163  C16  H161  108.80  3.000
 MY9  H162  C16  H161  108.20  3.000
 MY9  H163  C16  N2    110.06  3.000
 MY9  H162  C16  N2    107.91  3.000
 MY9  H161  C16  N2    113.69  3.000
 MY9  N3    C17  O4    125.04  3.000
 MY9  N3    C17  C11   113.64  3.000
 MY9  O4    C17  C11   121.31  3.000
 MY9  H183  C18  H182  108.05  3.000
 MY9  H183  C18  H181  107.47  3.000
 MY9  H182  C18  H181  108.55  3.000
 MY9  H183  C18  C7    110.14  3.000
 MY9  H182  C18  C7    111.01  3.000
 MY9  H181  C18  C7    111.48  3.000
 MY9  HN3   N3   C19   116.64  3.000
 MY9  HN3   N3   C17   117.64  3.000
 MY9  C19   N3   C17   125.69  3.000
 MY9  H19   C19  C27   105.93  3.000
 MY9  H19   C19  C20   108.17  3.000
 MY9  C27   C19  C20   111.89  3.000
 MY9  H19   C19  N3    104.38  3.000
 MY9  C27   C19  N3    114.26  3.000
 MY9  C20   C19  N3    111.58  3.000
 MY9  H202  C20  H201  107.03  3.000
 MY9  H202  C20  C21   109.97  3.000
 MY9  H201  C20  C21   110.42  3.000
 MY9  H202  C20  C19   109.82  3.000
 MY9  H201  C20  C19   108.38  3.000
 MY9  C21   C20  C19   111.11  3.000
 MY9  C26   C21  C22   118.40  3.000
 MY9  C26   C21  C20   120.90  3.000
 MY9  C22   C21  C20   120.62  3.000
 MY9  H22   C22  C23   119.44  3.000
 MY9  H22   C22  C21   119.64  3.000
 MY9  C23   C22  C21   120.92  3.000
 MY9  H23   C23  C24   119.95  3.000
 MY9  H23   C23  C22   119.88  3.000
 MY9  C24   C23  C22   120.17  3.000
 MY9  H24   C24  C25   120.27  3.000
 MY9  H24   C24  C23   120.27  3.000
 MY9  C25   C24  C23   119.45  3.000
 MY9  H25   C25  C26   119.76  3.000
 MY9  H25   C25  C24   120.11  3.000
 MY9  C26   C25  C24   120.12  3.000
 MY9  H26   C26  C25   119.72  3.000
 MY9  H26   C26  C21   119.35  3.000
 MY9  C25   C26  C21   120.93  3.000
 MY9  H27   C27  C29   107.84  3.000
 MY9  H27   C27  O5    110.82  3.000
 MY9  C29   C27  O5    110.98  3.000
 MY9  H27   C27  C19   109.57  3.000
 MY9  O5    C27  C19   104.87  3.000
 MY9  C29   C27  C19   112.77  3.000
 MY9  HO5   O5   C27   107.96  3.000
 MY9  C33   C28  C32   110.98  3.000
 MY9  C33   C28  N5    110.32  3.000
 MY9  C32   C28  N5    111.36  3.000
 MY9  C33   C28  N4    110.30  3.000
 MY9  C32   C28  N4    110.41  3.000
 MY9  N5    C28  N4    103.23  3.000
 MY9  HN4   N4   C29   108.16  3.000
 MY9  HN4   N4   C28   108.13  3.000
 MY9  C29   N4   C28   106.71  3.000
 MY9  H29   C29  C30   107.18  3.000
 MY9  H29   C29  N4    110.35  3.000
 MY9  C30   C29  N4    103.42  3.000
 MY9  H29   C29  C27   108.33  3.000
 MY9  C30   C29  C27   112.82  3.000
 MY9  N4    C29  C27   114.46  3.000
 MY9  O6    C30  N5    126.59  3.000
 MY9  N5    C30  C29   107.14  3.000
 MY9  O6    C30  C29   126.27  3.000
 MY9  C31   N5   C30   124.53  3.000
 MY9  C31   N5   C28   123.17  3.000
 MY9  C30   N5   C28   111.91  3.000
 MY9  H313  C31  H312  108.49  3.000
 MY9  H313  C31  H311  108.41  3.000
 MY9  H312  C31  H311  108.42  3.000
 MY9  H313  C31  N5    110.89  3.000
 MY9  H312  C31  N5    111.19  3.000
 MY9  H311  C31  N5    109.38  3.000
 MY9  H333  C33  H332  108.27  3.000
 MY9  H333  C33  H331  107.76  3.000
 MY9  H332  C33  H331  107.68  3.000
 MY9  H333  C33  C28   111.69  3.000
 MY9  H332  C33  C28   111.45  3.000
 MY9  H331  C33  C28   109.83  3.000
 MY9  H323  C32  H322  107.23  3.000
 MY9  H323  C32  H321  108.61  3.000
 MY9  H322  C32  H321  108.06  3.000
 MY9  H323  C32  C28   111.70  3.000
 MY9  H322  C32  C28   109.74  3.000
 MY9  H321  C32  C28   111.35  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
 MY9  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 MY9  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 MY9  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 MY9  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 MY9  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 MY9  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 MY9  CONST_07  C12   C13  C14  C9     0.00   0.0  0
 MY9  CONST_08  C12   C11  C10  C9     0.00   0.0  0
 MY9  CONST_09  C13   C14  C9   C10    0.00   0.0  0
 MY9  CONST_10  C13   C12  C11  C10    0.00   0.0  0
 MY9  CONST_11  C14   C9   C10  C11    0.00   0.0  0
 MY9  CONST_12  C14   C13  C12  C11    0.00   0.0  0
 MY9  CONST_13  C24   C23  C22  C21    0.00   0.0  0
 MY9  CONST_14  C24   C25  C26  C21    0.00   0.0  0
 MY9  CONST_15  C25   C26  C21  C22    0.00   0.0  0
 MY9  CONST_16  C25   C24  C23  C22    0.00   0.0  0
 MY9  CONST_17  C26   C21  C22  C23    0.00   0.0  0
 MY9  CONST_18  C26   C25  C24  C23    0.00   0.0  0
 MY9  CONST_19  C29   C30  N5   C28    0.00   0.0  0
 MY9  CONST_20  F1    C5   C6   C1   180.00   0.0  0
 MY9  CONST_21  F1    C5   C4   C3   180.00   0.0  0
 MY9  CONST_22  C7    C2   C3   C4   180.00   0.0  0
 MY9  CONST_23  C7    C2   C1   C6   180.00   0.0  0
 MY9  CONST_24  C13   C14  C9   C8   180.00   0.0  0
 MY9  CONST_25  C11   C10  C9   C8   180.00   0.0  0
 MY9  CONST_26  N2    C13  C14  C9   180.00   0.0  0
 MY9  CONST_27  C17   C11  C10  C9   180.00   0.0  0
 MY9  CONST_28  N2    C13  C12  C11  180.00   0.0  0
 MY9  CONST_29  C17   C11  C12  C13  180.00   0.0  0
 MY9  CONST_30  C23   C22  C21  C20  180.00   0.0  0
 MY9  CONST_31  C25   C26  C21  C20  180.00   0.0  0
 MY9  CONST_32  O6    C30  N5   C28  180.00   0.0  0
 MY9  CONST_33  C31   N5   C30  C29  180.00   0.0  0
 MY9  CONST_34  H3    C3   C2   C1   180.00   0.0  0
 MY9  CONST_35  H6    C6   C1   C2   180.00   0.0  0
 MY9  CONST_36  H4    C4   C3   C2   180.00   0.0  0
 MY9  CONST_37  H1    C1   C2   C3   180.00   0.0  0
 MY9  CONST_38  H14   C14  C9   C10  180.00   0.0  0
 MY9  CONST_39  H12   C12  C11  C10  180.00   0.0  0
 MY9  CONST_40  H10   C10  C11  C12  180.00   0.0  0
 MY9  CONST_41  H23   C23  C22  C21  180.00   0.0  0
 MY9  CONST_42  H25   C25  C26  C21  180.00   0.0  0
 MY9  CONST_43  H26   C26  C21  C22  180.00   0.0  0
 MY9  CONST_44  H24   C24  C23  C22  180.00   0.0  0
 MY9  CONST_45  H22   C22  C23  C24  180.00   0.0  0
 MY9  CONST_50  C31   N5   C30  O6     0.00   0.0  0
 MY9  CONST_51  C9    C8   N1   C7   180.00   0.0  0
 MY9  CONST_52  C19   N3   C17  C11  180.00   0.0  0
 MY9  CONST_53  HN1   N1   C8   C9     0.00   0.0  0
 MY9  CONST_54  HN3   N3   C17  C11    0.00   0.0  0
 MY9  CONST_55  O1    C8   N1   C7     0.00   0.0  0
 MY9  CONST_56  C19   N3   C17  O4     0.00   0.0  0
 MY9  Var_01    C30   N5   C28  N4   -16.97  30.0  1
 MY9  Var_02    N5    C28  N4   C29   26.78  30.0  1
 MY9  Var_03    C14   C9   C8   N1   149.52  30.0  2
 MY9  Var_04    O4    C17  C11  C10  -67.22  30.0  2
 MY9  Var_05    C22   C21  C20  C19  -69.05  30.0  2
 MY9  Var_06    H311  C31  N5   C28  179.33  30.0  3
 MY9  Var_07    H321  C32  C28  N4   -61.08  30.0  3
 MY9  Var_08    H331  C33  C28  N4   -61.83  30.0  3
 MY9  Var_09    C15   S1   N2   C13  -73.24  30.0  3
 MY9  Var_10    H161  C16  N2   C13   76.89  30.0  3
 MY9  Var_11    H151  C15  S1   N2   -57.30  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
 MY9  chir_01  C7   C2  N1   C18  positiv
 MY9  chir_02  C19  N3  C20  C27  negativ
 MY9  chir_03  C27  O5  C19  C29  negativ
 MY9  chir_04  C29  N4  C27  C30  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
 MY9  plan-1  C1   0.020
 MY9  plan-1  C2   0.020
 MY9  plan-1  C3   0.020
 MY9  plan-1  C4   0.020
 MY9  plan-1  C5   0.020
 MY9  plan-1  C6   0.020
 MY9  plan-1  C7   0.020
 MY9  plan-1  F1   0.020
 MY9  plan-1  H1   0.020
 MY9  plan-1  H3   0.020
 MY9  plan-1  H4   0.020
 MY9  plan-1  H6   0.020
 MY9  plan-2  C8   0.020
 MY9  plan-2  C9   0.020
 MY9  plan-2  C10  0.020
 MY9  plan-2  C11  0.020
 MY9  plan-2  C12  0.020
 MY9  plan-2  C13  0.020
 MY9  plan-2  C14  0.020
 MY9  plan-2  N2   0.020
 MY9  plan-2  C17  0.020
 MY9  plan-2  H10  0.020
 MY9  plan-2  H12  0.020
 MY9  plan-2  H14  0.020
 MY9  plan-3  C20  0.020
 MY9  plan-3  C21  0.020
 MY9  plan-3  C22  0.020
 MY9  plan-3  C23  0.020
 MY9  plan-3  C24  0.020
 MY9  plan-3  C25  0.020
 MY9  plan-3  C26  0.020
 MY9  plan-3  H22  0.020
 MY9  plan-3  H23  0.020
 MY9  plan-3  H24  0.020
 MY9  plan-3  H25  0.020
 MY9  plan-3  H26  0.020
 MY9  plan-4  C11  0.020
 MY9  plan-4  C17  0.020
 MY9  plan-4  O4   0.020
 MY9  plan-4  N3   0.020
 MY9  plan-4  C19  0.020
 MY9  plan-4  HN3  0.020
 MY9  plan-5  C13  0.020
 MY9  plan-5  N2   0.020
 MY9  plan-5  S1   0.020
 MY9  plan-5  C16  0.020
 MY9  plan-6  C7   0.020
 MY9  plan-6  N1   0.020
 MY9  plan-6  C8   0.020
 MY9  plan-6  C9   0.020
 MY9  plan-6  O1   0.020
 MY9  plan-6  HN1  0.020
 MY9  plan-7  C28  0.020
 MY9  plan-7  C29  0.020
 MY9  plan-7  C30  0.020
 MY9  plan-7  N5   0.020
 MY9  plan-7  O6   0.020
 MY9  plan-7  C31  0.020

