# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  8 17:57:42 2020
#   Inital geometry file: a 206 line input string
#   Ligand name: (5S)-3-(3-acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]-2-oxo-1,3-oxazolidine-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=O)O3)c4cccc(c4)C(C)=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
 MUT  MUT  (5S)-3-(3-acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]-2-oxo-1,3-oxazolidine-5-carboxamide  ligand  84  45  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MUT
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
 MUT  O9    O  OS     0  -0.653  -5.0272  -2.4732  -1.5001
 MUT  S8    S  S      0   1.357  -4.5984  -3.7926  -1.9427
 MUT  O10   O  OS     0  -0.650  -5.2244  -4.9752  -1.3744
 MUT  C5    C  CR6    0  -0.209  -4.7940  -3.8515  -3.6959
 MUT  C4    C  CR16   0  -0.227  -4.8845  -2.6731  -4.4223
 MUT  C3    C  CR16   0  -0.375  -4.9785  -2.7109  -5.8050
 MUT  C2    C  CR6    0   0.405  -4.9816  -3.9383  -6.4671
 MUT  O19   O  O2     0  -0.459  -5.0665  -4.0774  -7.7936
 MUT  C18   C  CH3    0  -0.443  -5.1737  -2.9153  -8.5980
 MUT  C7    C  CR16   0  -0.330  -4.8990  -5.1236  -5.7264
 MUT  C6    C  CR16   0  -0.224  -4.8068  -5.0819  -4.3524
 MUT  N11   N  N     -1  -0.553  -2.9804  -3.8966  -1.6413
 MUT  C12   C  CH2    0  -0.298  -2.3241  -5.1866  -1.8707
 MUT  C13   C  CH1    0  -0.238  -1.4064  -5.6066  -0.7250
 MUT  C14   C  CH3    0  -0.646  -2.1788  -5.7457   0.5787
 MUT  C15   C  CH3    0  -0.655  -0.7238  -6.9162  -1.1042
 MUT  C16   C  CH2    0  -0.344  -2.1932  -2.6954  -1.9215
 MUT  C17   C  CH1    0   0.092  -2.0344  -1.7817  -0.7147
 MUT  O18   O  OH1    0  -0.639  -1.2239  -2.4632   0.2066
 MUT  C19   C  CH1    0  -0.138  -1.4197  -0.4156  -1.0735
 MUT  C32   C  CH2    0  -0.574  -2.2840   0.4088  -2.0300
 MUT  C38   C  CR6    0   0.175  -1.7643   1.8103  -2.1852
 MUT  C33   C  CR16   0  -0.302  -2.0077   2.7650  -1.1999
 MUT  C34   C  CR16   0  -0.240  -1.5051   4.0529  -1.3182
 MUT  C35   C  CR16   0  -0.271  -0.7474   4.4060  -2.4284
 MUT  C36   C  CR16   0  -0.240  -0.4995   3.4632  -3.4166
 MUT  C37   C  CR16   0  -0.322  -1.0050   2.1751  -3.2929
 MUT  N20   N  NH1    0  -0.634  -0.0756  -0.5649  -1.5876
 MUT  C21   C  C      0   0.545   1.0138  -0.6100  -0.8061
 MUT  O22   O  O      0  -0.464   1.0478  -0.3239   0.3751
 MUT  C29   C  CR15   0  -0.144   2.2564  -1.1281  -1.5294
 MUT  O28   O  O      0  -0.453   3.3959  -0.8678  -0.7329
 MUT  C26   C  CR5    0   0.697   3.6834  -1.9452   0.0165
 MUT  O27   O  O      0  -0.458   4.5116  -1.9207   0.8868
 MUT  C25   C  CH2    0  -0.326   2.2185  -2.6557  -1.6245
 MUT  N24   N  NR5    0  -0.613   2.9217  -2.9948  -0.4059
 MUT  C43   C  CR6    0   0.403   3.0302  -4.3101   0.0644
 MUT  C44   C  CR16   0  -0.287   3.2547  -4.5809   1.4159
 MUT  C45   C  CR16   0  -0.231   3.3312  -5.8931   1.8492
 MUT  C40   C  CR16   0  -0.305   3.1700  -6.9470   0.9613
 MUT  C42   C  CR16   0  -0.346   2.8678  -5.3629  -0.8250
 MUT  C41   C  CR6    0  -0.005   2.9344  -6.6831  -0.3837
 MUT  C46   C  C      0   0.370   2.7619  -7.7765  -1.3844
 MUT  O45   O  O      0  -0.394   2.6799  -7.5185  -2.5671
 MUT  C47   C  CH3    0  -0.799   2.6910  -9.1921  -0.8845
 MUT  H4    H  HCR6   0   0.286  -4.9009  -1.7134  -3.9238
 MUT  H3    H  HCR6   0   0.294  -5.0544  -1.7774  -6.3449
 MUT  H181  H  HCH3   0   0.236  -6.0768  -2.3457  -8.3675
 MUT  H182  H  HCH3   0   0.266  -5.2265  -3.2594  -9.6272
 MUT  H183  H  HCH3   0   0.236  -4.3039  -2.2639  -8.4864
 MUT  H7    H  HCR6   0   0.279  -4.9163  -6.0758  -6.2408
 MUT  H6    H  HCR6   0   0.284  -4.7554  -6.0101  -3.7990
 MUT  H121  H  HCH2   0   0.248  -1.7612  -5.1453  -2.8100
 MUT  H122  H  HCH2   0   0.254  -3.0819  -5.9621  -1.9912
 MUT  H13   H  HCH1   0   0.234  -0.6345  -4.8432  -0.5910
 MUT  H141  H  HCH3   0   0.207  -2.9730  -6.4898   0.4820
 MUT  H142  H  HCH3   0   0.220  -1.5190  -6.0666   1.3864
 MUT  H143  H  HCH3   0   0.236  -2.6321  -4.8010   0.8732
 MUT  H151  H  HCH3   0   0.217  -1.4548  -7.7182  -1.2340
 MUT  H152  H  HCH3   0   0.227  -0.0277  -7.2260  -0.3236
 MUT  H153  H  HCH3   0   0.227  -0.1580  -6.8252  -2.0331
 MUT  H161  H  HCH2   0   0.269  -1.2103  -3.0328  -2.2555
 MUT  H162  H  HCH2   0   0.266  -2.6125  -2.1436  -2.7670
 MUT  H17   H  HCH1   0   0.231  -3.0273  -1.5759  -0.2980
 MUT  HO18  H  HOH1   0   0.451  -1.1706  -1.9488   1.0183
 MUT  H19   H  HCH1   0   0.280  -1.3454   0.1485  -0.1397
 MUT  H321  H  HCH2   0   0.259  -2.3431  -0.0717  -3.0104
 MUT  H322  H  HCH2   0   0.272  -3.3021   0.4246  -1.6331
 MUT  H33   H  HCR6   0   0.247  -2.5998   2.4975  -0.3318
 MUT  H34   H  HCR6   0   0.254  -1.7083   4.7835  -0.5457
 MUT  H35   H  HCR6   0   0.254  -0.3563   5.4108  -2.5232
 MUT  H36   H  HCR6   0   0.254   0.0868   3.7298  -4.2867
 MUT  H37   H  HCR6   0   0.246  -0.8116   1.4469  -4.0723
 MUT  HN20  H  HNH1   0   0.405   0.0311  -0.7810  -2.5677
 MUT  H29   H  HCR5   0   0.321   2.3866  -0.6569  -2.5042
 MUT  H251  H  HCH2   0   0.281   1.2049  -3.0569  -1.6234
 MUT  H252  H  HCH2   0   0.291   2.7384  -3.0154  -2.5157
 MUT  H44   H  HCR6   0   0.281   3.3513  -3.7787   2.1320
 MUT  H45   H  HCR6   0   0.270   3.5040  -6.0940   2.8978
 MUT  H40   H  HCR6   0   0.267   3.2290  -7.9625   1.3283
 MUT  H42   H  HCR6   0   0.283   2.6841  -5.1744  -1.8746
 MUT  H471  H  HCH3   0   0.266   1.8919  -9.3092  -0.1506
 MUT  H472  H  HCH3   0   0.272   3.6218  -9.4757  -0.3899
 MUT  H473  H  HCH3   0   0.273   2.5147  -9.8757  -1.7114

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
 MUT  O9   S8    double    1.456  0.020  1.456
 MUT  S8   O10   double    1.454  0.020  1.454
 MUT  S8   N11   single    1.649  0.020  1.649
 MUT  S8   C5    single    1.765  0.020  1.765
 MUT  C5   C4    aromatic  1.387  0.020  1.387
 MUT  C5   C6    aromatic  1.395  0.020  1.395
 MUT  C4   C3    aromatic  1.386  0.020  1.386
 MUT  C4   H4    single    0.930  0.020  1.080
 MUT  C3   C2    aromatic  1.395  0.020  1.395
 MUT  C3   H3    single    0.930  0.020  1.080
 MUT  C2   C7    aromatic  1.400  0.020  1.400
 MUT  C2   O19   single    1.337  0.020  1.337
 MUT  O19  C18   single    1.417  0.020  1.417
 MUT  C18  H181  single    0.970  0.020  1.090
 MUT  C18  H182  single    0.970  0.020  1.090
 MUT  C18  H183  single    0.970  0.020  1.090
 MUT  C7   C6    aromatic  1.378  0.020  1.378
 MUT  C7   H7    single    0.930  0.020  1.080
 MUT  C6   H6    single    0.930  0.020  1.080
 MUT  N11  C16   single    1.463  0.020  1.463
 MUT  N11  C12   single    1.465  0.020  1.465
 MUT  C12  C13   single    1.527  0.020  1.527
 MUT  C12  H121  single    0.970  0.020  1.090
 MUT  C12  H122  single    0.970  0.020  1.090
 MUT  C13  C14   single    1.522  0.020  1.522
 MUT  C13  C15   single    1.525  0.020  1.525
 MUT  C13  H13   single    0.970  0.020  1.090
 MUT  C14  H141  single    0.970  0.020  1.090
 MUT  C14  H142  single    0.970  0.020  1.090
 MUT  C14  H143  single    0.970  0.020  1.090
 MUT  C15  H151  single    0.970  0.020  1.090
 MUT  C15  H152  single    0.970  0.020  1.090
 MUT  C15  H153  single    0.970  0.020  1.090
 MUT  C16  C17   single    1.522  0.020  1.522
 MUT  C16  H161  single    0.970  0.020  1.090
 MUT  C16  H162  single    0.970  0.020  1.090
 MUT  C17  C19   single    1.540  0.020  1.540
 MUT  C17  O18   single    1.404  0.020  1.404
 MUT  C17  H17   single    0.970  0.020  1.090
 MUT  O18  HO18  single    0.850  0.020  0.980
 MUT  C19  N20   single    1.447  0.020  1.447
 MUT  C19  C32   single    1.530  0.020  1.530
 MUT  C19  H19   single    0.970  0.020  1.090
 MUT  C32  C38   single    1.503  0.020  1.503
 MUT  C32  H321  single    0.970  0.020  1.090
 MUT  C32  H322  single    0.970  0.020  1.090
 MUT  C38  C37   aromatic  1.392  0.020  1.392
 MUT  C38  C33   aromatic  1.393  0.020  1.393
 MUT  C33  C34   aromatic  1.388  0.020  1.388
 MUT  C33  H33   single    0.930  0.020  1.080
 MUT  C34  C35   aromatic  1.390  0.020  1.390
 MUT  C34  H34   single    0.930  0.020  1.080
 MUT  C35  C36   aromatic  1.388  0.020  1.388
 MUT  C35  H35   single    0.930  0.020  1.080
 MUT  C36  C37   aromatic  1.389  0.020  1.389
 MUT  C36  H36   single    0.930  0.020  1.080
 MUT  C37  H37   single    0.930  0.020  1.080
 MUT  N20  C21   single    1.341  0.020  1.341
 MUT  N20  HN20  single    0.860  0.020  1.020
 MUT  C21  C29   single    1.528  0.020  1.528
 MUT  C21  O22   double    1.216  0.020  1.216
 MUT  C29  C25   single    1.531  0.020  1.531
 MUT  C29  O28   single    1.414  0.020  1.414
 MUT  C29  H29   single    0.970  0.020  1.090
 MUT  O28  C26   single    1.344  0.020  1.344
 MUT  C26  N24   single    1.364  0.020  1.364
 MUT  C26  O27   double    1.202  0.020  1.202
 MUT  C25  N24   single    1.447  0.020  1.447
 MUT  C25  H251  single    0.970  0.020  1.090
 MUT  C25  H252  single    0.970  0.020  1.090
 MUT  N24  C43   single    1.401  0.020  1.401
 MUT  C43  C42   aromatic  1.388  0.020  1.388
 MUT  C43  C44   aromatic  1.397  0.020  1.397
 MUT  C44  C45   aromatic  1.384  0.020  1.384
 MUT  C44  H44   single    0.930  0.020  1.080
 MUT  C45  C40   aromatic  1.387  0.020  1.387
 MUT  C45  H45   single    0.930  0.020  1.080
 MUT  C40  C41   aromatic  1.391  0.020  1.391
 MUT  C40  H40   single    0.930  0.020  1.080
 MUT  C42  C41   aromatic  1.394  0.020  1.394
 MUT  C42  H42   single    0.930  0.020  1.080
 MUT  C41  C46   single    1.492  0.020  1.492
 MUT  C46  C47   single    1.503  0.020  1.503
 MUT  C46  O45   double    1.213  0.020  1.213
 MUT  C47  H471  single    0.970  0.020  1.090
 MUT  C47  H472  single    0.970  0.020  1.090
 MUT  C47  H473  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
 MUT  N11   S8   C5    106.75  3.000
 MUT  C5    S8   O10   108.26  3.000
 MUT  N11   S8   O10   107.44  3.000
 MUT  C5    S8   O9    107.43  3.000
 MUT  N11   S8   O9    106.89  3.000
 MUT  O10   S8   O9    119.44  3.000
 MUT  C6    C5   C4    120.15  3.000
 MUT  C6    C5   S8    119.87  3.000
 MUT  C4    C5   S8    119.93  3.000
 MUT  H4    C4   C3    118.87  3.000
 MUT  H4    C4   C5    120.89  3.000
 MUT  C3    C4   C5    120.23  3.000
 MUT  H3    C3   C2    121.52  3.000
 MUT  H3    C3   C4    118.64  3.000
 MUT  C2    C3   C4    119.84  3.000
 MUT  C7    C2   O19   116.15  3.000
 MUT  O19   C2   C3    124.26  3.000
 MUT  C7    C2   C3    119.59  3.000
 MUT  C18   O19  C2    118.87  3.000
 MUT  H183  C18  H182  108.93  3.000
 MUT  H183  C18  H181  109.01  3.000
 MUT  H182  C18  H181  108.96  3.000
 MUT  H183  C18  O19   111.76  3.000
 MUT  H182  C18  O19   106.35  3.000
 MUT  H181  C18  O19   111.73  3.000
 MUT  H7    C7   C6    120.11  3.000
 MUT  H7    C7   C2    119.50  3.000
 MUT  C6    C7   C2    120.39  3.000
 MUT  H6    C6   C7    119.16  3.000
 MUT  H6    C6   C5    121.04  3.000
 MUT  C7    C6   C5    119.79  3.000
 MUT  C16   N11  C12   116.86  3.000
 MUT  C12   N11  S8    117.79  3.000
 MUT  C16   N11  S8    116.17  3.000
 MUT  H122  C12  H121  106.79  3.000
 MUT  H122  C12  C13   107.75  3.000
 MUT  H121  C12  C13   110.17  3.000
 MUT  H122  C12  N11   109.39  3.000
 MUT  H121  C12  N11   109.33  3.000
 MUT  C13   C12  N11   113.19  3.000
 MUT  H13   C13  C15   108.30  3.000
 MUT  H13   C13  C14   108.49  3.000
 MUT  C15   C13  C14   111.21  3.000
 MUT  H13   C13  C12   108.90  3.000
 MUT  C15   C13  C12   108.59  3.000
 MUT  C14   C13  C12   111.28  3.000
 MUT  H143  C14  H142  107.86  3.000
 MUT  H143  C14  H141  108.20  3.000
 MUT  H142  C14  H141  107.75  3.000
 MUT  H143  C14  C13   111.34  3.000
 MUT  H142  C14  C13   110.74  3.000
 MUT  H141  C14  C13   110.81  3.000
 MUT  H153  C15  H152  107.57  3.000
 MUT  H153  C15  H151  107.87  3.000
 MUT  H152  C15  H151  107.66  3.000
 MUT  H153  C15  C13   111.85  3.000
 MUT  H152  C15  C13   110.59  3.000
 MUT  H151  C15  C13   111.12  3.000
 MUT  H162  C16  H161  105.35  3.000
 MUT  H162  C16  C17   110.50  3.000
 MUT  H161  C16  C17   109.53  3.000
 MUT  H162  C16  N11   110.86  3.000
 MUT  H161  C16  N11   106.81  3.000
 MUT  C17   C16  N11   113.40  3.000
 MUT  H17   C17  C19   106.47  3.000
 MUT  H17   C17  O18   111.39  3.000
 MUT  C19   C17  O18   110.67  3.000
 MUT  H17   C17  C16   108.64  3.000
 MUT  O18   C17  C16   106.81  3.000
 MUT  C19   C17  C16   112.91  3.000
 MUT  HO18  O18  C17   109.02  3.000
 MUT  H19   C19  N20   107.07  3.000
 MUT  H19   C19  C32   107.11  3.000
 MUT  N20   C19  C32   110.99  3.000
 MUT  H19   C19  C17   106.60  3.000
 MUT  C32   C19  C17   113.45  3.000
 MUT  N20   C19  C17   111.23  3.000
 MUT  H322  C32  H321  106.36  3.000
 MUT  H322  C32  C38   110.25  3.000
 MUT  H321  C32  C38   109.63  3.000
 MUT  H322  C32  C19   107.87  3.000
 MUT  H321  C32  C19   110.75  3.000
 MUT  C38   C32  C19   111.82  3.000
 MUT  C37   C38  C33   118.59  3.000
 MUT  C33   C38  C32   120.37  3.000
 MUT  C37   C38  C32   121.02  3.000
 MUT  H33   C33  C34   119.67  3.000
 MUT  H33   C33  C38   119.50  3.000
 MUT  C34   C33  C38   120.82  3.000
 MUT  H34   C34  C35   120.06  3.000
 MUT  H34   C34  C33   119.84  3.000
 MUT  C35   C34  C33   120.10  3.000
 MUT  H35   C35  C36   120.24  3.000
 MUT  H35   C35  C34   120.19  3.000
 MUT  C36   C35  C34   119.57  3.000
 MUT  H36   C36  C37   119.80  3.000
 MUT  H36   C36  C35   120.11  3.000
 MUT  C37   C36  C35   120.09  3.000
 MUT  H37   C37  C36   119.60  3.000
 MUT  H37   C37  C38   119.57  3.000
 MUT  C36   C37  C38   120.83  3.000
 MUT  HN20  N20  C21   118.21  3.000
 MUT  HN20  N20  C19   117.74  3.000
 MUT  C21   N20  C19   123.43  3.000
 MUT  C29   C21  O22   121.12  3.000
 MUT  O22   C21  N20   125.51  3.000
 MUT  C29   C21  N20   113.33  3.000
 MUT  H29   C29  C25   112.25  3.000
 MUT  H29   C29  O28   109.13  3.000
 MUT  C25   C29  O28   103.80  3.000
 MUT  H29   C29  C21   111.94  3.000
 MUT  O28   C29  C21   109.03  3.000
 MUT  C25   C29  C21   110.33  3.000
 MUT  C26   O28  C29   109.81  3.000
 MUT  N24   C26  O27   128.67  3.000
 MUT  O27   C26  O28   122.35  3.000
 MUT  N24   C26  O28   108.96  3.000
 MUT  H252  C25  H251  108.79  3.000
 MUT  H252  C25  N24   112.24  3.000
 MUT  H251  C25  N24   111.39  3.000
 MUT  H252  C25  C29   111.55  3.000
 MUT  H251  C25  C29   112.96  3.000
 MUT  N24   C25  C29    99.76  3.000
 MUT  C43   N24  C25   122.70  3.000
 MUT  C43   N24  C26   125.12  3.000
 MUT  C25   N24  C26   110.59  3.000
 MUT  C42   C43  C44   119.47  3.000
 MUT  C44   C43  N24   121.29  3.000
 MUT  C42   C43  N24   119.21  3.000
 MUT  H44   C44  C45   119.46  3.000
 MUT  H44   C44  C43   120.81  3.000
 MUT  C45   C44  C43   119.72  3.000
 MUT  H45   C45  C40   119.86  3.000
 MUT  H45   C45  C44   119.24  3.000
 MUT  C40   C45  C44   120.89  3.000
 MUT  H40   C40  C41   121.04  3.000
 MUT  H40   C40  C45   119.33  3.000
 MUT  C41   C40  C45   119.63  3.000
 MUT  H42   C42  C41   118.70  3.000
 MUT  H42   C42  C43   120.62  3.000
 MUT  C41   C42  C43   120.68  3.000
 MUT  C46   C41  C42   118.44  3.000
 MUT  C46   C41  C40   121.95  3.000
 MUT  C42   C41  C40   119.61  3.000
 MUT  C47   C46  O45   121.42  3.000
 MUT  O45   C46  C41   120.38  3.000
 MUT  C47   C46  C41   118.20  3.000
 MUT  H473  C47  H472  108.63  3.000
 MUT  H473  C47  H471  108.99  3.000
 MUT  H472  C47  H471  106.97  3.000
 MUT  H473  C47  C46   110.29  3.000
 MUT  H472  C47  C46   110.81  3.000
 MUT  H471  C47  C46   111.06  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
 MUT  CONST_01  C2    C3   C4   C5      0.00   0.0  0
 MUT  CONST_02  C2    C7   C6   C5      0.00   0.0  0
 MUT  CONST_03  C7    C6   C5   C4      0.00   0.0  0
 MUT  CONST_04  C7    C2   C3   C4      0.00   0.0  0
 MUT  CONST_05  C6    C5   C4   C3      0.00   0.0  0
 MUT  CONST_06  C6    C7   C2   C3      0.00   0.0  0
 MUT  CONST_07  C35   C36  C37  C38     0.00   0.0  0
 MUT  CONST_08  C35   C34  C33  C38     0.00   0.0  0
 MUT  CONST_09  C36   C37  C38  C33     0.00   0.0  0
 MUT  CONST_10  C36   C35  C34  C33     0.00   0.0  0
 MUT  CONST_11  C37   C38  C33  C34     0.00   0.0  0
 MUT  CONST_12  C37   C36  C35  C34     0.00   0.0  0
 MUT  CONST_13  C40   C41  C42  C43     0.00   0.0  0
 MUT  CONST_14  C40   C45  C44  C43     0.00   0.0  0
 MUT  CONST_15  C41   C42  C43  C44     0.00   0.0  0
 MUT  CONST_16  C41   C40  C45  C44     0.00   0.0  0
 MUT  CONST_17  C42   C43  C44  C45     0.00   0.0  0
 MUT  CONST_18  C42   C41  C40  C45     0.00   0.0  0
 MUT  CONST_19  C41   C42  C43  N24   180.00   0.0  0
 MUT  CONST_20  C45   C44  C43  N24   180.00   0.0  0
 MUT  CONST_21  C3    C4   C5   S8    180.00   0.0  0
 MUT  CONST_22  C7    C6   C5   S8    180.00   0.0  0
 MUT  CONST_23  O19   C2   C3   C4    180.00   0.0  0
 MUT  CONST_24  C6    C7   C2   O19   180.00   0.0  0
 MUT  CONST_25  C36   C37  C38  C32   180.00   0.0  0
 MUT  CONST_26  C34   C33  C38  C32   180.00   0.0  0
 MUT  CONST_27  C46   C41  C42  C43   180.00   0.0  0
 MUT  CONST_28  C46   C41  C40  C45   180.00   0.0  0
 MUT  CONST_29  H3    C3   C4   C5    180.00   0.0  0
 MUT  CONST_30  H7    C7   C6   C5    180.00   0.0  0
 MUT  CONST_31  H6    C6   C5   C4    180.00   0.0  0
 MUT  CONST_32  H4    C4   C3   C2    180.00   0.0  0
 MUT  CONST_33  H36   C36  C37  C38   180.00   0.0  0
 MUT  CONST_34  H34   C34  C33  C38   180.00   0.0  0
 MUT  CONST_35  H37   C37  C38  C33   180.00   0.0  0
 MUT  CONST_36  H35   C35  C34  C33   180.00   0.0  0
 MUT  CONST_37  H33   C33  C34  C35   180.00   0.0  0
 MUT  CONST_38  H42   C42  C43  N24     0.00   0.0  0
 MUT  CONST_39  H44   C44  C43  N24     0.00   0.0  0
 MUT  CONST_40  H45   C45  C44  C43   180.00   0.0  0
 MUT  CONST_41  H40   C40  C45  C44   180.00   0.0  0
 MUT  CONST_42  C29   C21  N20  C19   180.00   0.0  0
 MUT  CONST_43  HN20  N20  C21  C29     0.00   0.0  0
 MUT  CONST_44  O22   C21  N20  C19     0.00   0.0  0
 MUT  Var_01    C26   N24  C25  C29   -21.13  30.0  1
 MUT  Var_02    N24   C26  O28  C29    10.08  30.0  1
 MUT  Var_03    C25   N24  C26  O28     8.39  30.0  1
 MUT  Var_04    C42   C43  N24  C26  -142.57  30.0  2
 MUT  Var_05    C4    C5   S8   O9     19.56  30.0  2
 MUT  Var_06    C7    C2   O19  C18   179.03  30.0  3
 MUT  Var_07    C37   C38  C32  C19   100.06  30.0  2
 MUT  Var_08    C47   C46  C41  C40     6.89  30.0  2
 MUT  Var_09    H181  C18  O19  C2    -61.35  30.0  3
 MUT  Var_10    H471  C47  C46  C41    56.20  30.0  3
 MUT  Var_11    C14   C13  C12  N11    60.33  30.0  3
 MUT  Var_12    H141  C14  C13  C12    59.28  30.0  3
 MUT  Var_13    H151  C15  C13  C12   -62.80  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
 MUT  chir_01  N11  S8   C16  C12  positiv
 MUT  chir_02  C17  O18  C19  C16  negativ
 MUT  chir_03  C19  N20  C32  C17  negativ
 MUT  chir_04  C29  O28  C21  C25  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
 MUT  plan-1  S8    0.020
 MUT  plan-1  C5    0.020
 MUT  plan-1  C4    0.020
 MUT  plan-1  C3    0.020
 MUT  plan-1  C2    0.020
 MUT  plan-1  O19   0.020
 MUT  plan-1  C7    0.020
 MUT  plan-1  C6    0.020
 MUT  plan-1  H4    0.020
 MUT  plan-1  H3    0.020
 MUT  plan-1  H7    0.020
 MUT  plan-1  H6    0.020
 MUT  plan-2  C32   0.020
 MUT  plan-2  C38   0.020
 MUT  plan-2  C33   0.020
 MUT  plan-2  C34   0.020
 MUT  plan-2  C35   0.020
 MUT  plan-2  C36   0.020
 MUT  plan-2  C37   0.020
 MUT  plan-2  H33   0.020
 MUT  plan-2  H34   0.020
 MUT  plan-2  H35   0.020
 MUT  plan-2  H36   0.020
 MUT  plan-2  H37   0.020
 MUT  plan-3  N24   0.020
 MUT  plan-3  C43   0.020
 MUT  plan-3  C44   0.020
 MUT  plan-3  C45   0.020
 MUT  plan-3  C40   0.020
 MUT  plan-3  C42   0.020
 MUT  plan-3  C41   0.020
 MUT  plan-3  C46   0.020
 MUT  plan-3  H44   0.020
 MUT  plan-3  H45   0.020
 MUT  plan-3  H40   0.020
 MUT  plan-3  H42   0.020
 MUT  plan-4  C19   0.020
 MUT  plan-4  N20   0.020
 MUT  plan-4  C21   0.020
 MUT  plan-4  O22   0.020
 MUT  plan-4  C29   0.020
 MUT  plan-4  HN20  0.020
 MUT  plan-5  C41   0.020
 MUT  plan-5  C46   0.020
 MUT  plan-5  O45   0.020
 MUT  plan-5  C47   0.020
 MUT  plan-6  C26   0.020
 MUT  plan-6  C25   0.020
 MUT  plan-6  N24   0.020
 MUT  plan-6  C43   0.020
 MUT  plan-7  O28   0.020
 MUT  plan-7  C26   0.020
 MUT  plan-7  O27   0.020
 MUT  plan-7  N24   0.020

