# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:52:24 2022
#   Inital geometry file: a 194 line input string
#   Ligand name: (5S)-N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-2-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3ccccc3C(F)(F)F)[S](=O)(=O)c4ccc5ncsc5c4
#
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
 K54  K54  (5S)-N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-2-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide  ligand  80  47  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K54
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
 K54  C1    C  CR15  0  -0.207   1.5378  -3.9518  -2.4178
 K54  F1    F  F     0  -0.300   2.4634  -1.4737   3.2098
 K54  N1    N  N     0  -0.372   0.4396  -3.7729  -3.0615
 K54  S1    S  S2    0   0.236   1.5298  -3.5515  -0.7322
 K54  C2    C  CR56  0   0.344  -0.5332  -3.2830  -2.2262
 K54  F2    F  F     0  -0.313   1.5545  -0.6413   1.4525
 K54  C3    C  CR56  0  -0.224  -0.1264  -3.0865  -0.8966
 K54  F3    F  F     0  -0.303   3.2532   0.3292   2.3584
 K54  C4    C  CR16  0  -0.270  -0.9925  -2.5878   0.0692
 K54  C5    C  CR6   0  -0.214  -2.2827  -2.2998  -0.3321
 K54  C6    C  CR16  0  -0.208  -2.7157  -2.4984  -1.6498
 K54  C7    C  CR16  0  -0.290  -1.8459  -2.9842  -2.5989
 K54  S8    S  S     0   1.385  -3.4464  -1.6812   0.8638
 K54  O9    O  OS    0  -0.645  -4.5648  -2.6098   0.8761
 K54  O10   O  OS    0  -0.648  -2.6992  -1.4367   2.0880
 K54  N11   N  N     0  -0.584  -3.9958  -0.2435   0.3167
 K54  C12   C  CH2   0  -0.279  -5.2078  -0.1459  -0.4956
 K54  C13   C  CH1   0  -0.247  -6.3399   0.6103   0.1978
 K54  C14   C  CH3   0  -0.655  -7.5111   0.7254  -0.7725
 K54  C15   C  CH3   0  -0.649  -6.7611  -0.0521   1.5024
 K54  C16   C  CH2   0  -0.342  -3.1628   0.9438   0.4661
 K54  C17   C  CH1   0   0.017  -1.9906   1.0034  -0.5104
 K54  O18   O  OH1   0  -0.648  -2.3849   0.8611  -1.8524
 K54  C19   C  CH1   0  -0.081  -1.1115   2.2436  -0.2887
 K54  N20   N  NH1   0  -0.638   0.0951   2.0781  -1.0679
 K54  C21   C  C     0   0.550   1.3364   2.1671  -0.5684
 K54  O22   O  O     0  -0.451   1.6181   2.4903   0.5675
 K54  N24   N  NR5   0  -0.626   3.5524   0.0388  -0.5376
 K54  C25   C  CH2   0  -0.308   2.5302   0.1886  -1.5525
 K54  C26   C  CR5   0   0.689   4.2783   1.1795  -0.4033
 K54  O27   O  O     0  -0.462   5.3046   1.3398   0.2003
 K54  O28   O  O     0  -0.455   3.6766   2.1615  -1.0970
 K54  C29   C  CR15  0  -0.146   2.4128   1.7184  -1.5573
 K54  C32   C  CH2   0  -0.557  -1.8018   3.5740  -0.6241
 K54  C33   C  CR16  0  -0.304  -0.1028   5.2594  -1.4118
 K54  C34   C  CR16  0  -0.241   0.7837   6.3007  -1.1713
 K54  C35   C  CR16  0  -0.272   0.8958   6.8411   0.1026
 K54  C36   C  CR16  0  -0.241   0.1155   6.3331   1.1337
 K54  C37   C  CR16  0  -0.294  -0.7657   5.2897   0.8888
 K54  C38   C  CR6   0   0.159  -0.8858   4.7397  -0.3847
 K54  C40   C  CR16  0  -0.229   4.8538  -3.7197   0.7667
 K54  C41   C  CR16  0  -0.307   4.0804  -2.9308   1.6059
 K54  C42   C  CR6   0  -0.232   3.6433  -1.6827   1.1838
 K54  C43   C  CR6   0   0.351   4.0086  -1.2164  -0.0801
 K54  C44   C  CR16  0  -0.256   4.7791  -2.0094  -0.9150
 K54  C45   C  CR16  0  -0.256   5.1967  -3.2648  -0.4963
 K54  H1    H  HCR5  0   0.312   2.4421  -4.3340  -2.8727
 K54  H4    H  HCR6  0   0.295  -0.6695  -2.4336   1.0892
 K54  H6    H  HCR6  0   0.281  -3.7320  -2.2679  -1.9387
 K54  H7    H  HCR6  0   0.282  -2.1671  -3.1365  -3.6204
 K54  H12   H  HCH2  0   0.251  -4.9579   0.3397  -1.4410
 K54  H12A  H  HCH2  0   0.259  -5.5586  -1.1456  -0.7492
 K54  H13   H  HCH1  0   0.228  -5.9944   1.6253   0.4248
 K54  H14   H  HCH3  0   0.219  -7.8986  -0.2609  -1.0384
 K54  H14A  H  HCH3  0   0.235  -8.3296   1.2953  -0.3320
 K54  H14B  H  HCH3  0   0.230  -7.2185   1.2279  -1.6963
 K54  H15   H  HCH3  0   0.217  -7.1192  -1.0694   1.3315
 K54  H15A  H  HCH3  0   0.227  -5.9388  -0.1034   2.2163
 K54  H15B  H  HCH3  0   0.229  -7.5684   0.5111   1.9724
 K54  H16   H  HCH2  0   0.273  -3.8264   1.8007   0.3347
 K54  H16A  H  HCH2  0   0.283  -2.7864   1.0155   1.4870
 K54  H17   H  HCH1  0   0.248  -1.3418   0.1454  -0.3149
 K54  HO18  H  HOH1  0   0.452  -3.0063   1.5607  -2.0815
 K54  H19   H  HCH1  0   0.274  -0.8174   2.2616   0.7623
 K54  HN20  H  HNH1  0   0.401  -0.0244   1.8545  -2.0454
 K54  H25   H  HCH2  0   0.285   2.8520  -0.2027  -2.5212
 K54  H25A  H  HCH2  0   0.265   1.6006  -0.3053  -1.2732
 K54  H29   H  HCR5  0   0.315   2.2375   2.1155  -2.5575
 K54  H32   H  HCH2  0   0.252  -2.1316   3.5720  -1.6667
 K54  H32A  H  HCH2  0   0.267  -2.6962   3.6782  -0.0059
 K54  H33   H  HCR6  0   0.243  -0.1882   4.8504  -2.4117
 K54  H34   H  HCR6  0   0.251   1.3863   6.6922  -1.9810
 K54  H35   H  HCR6  0   0.252   1.5837   7.6558   0.2890
 K54  H36   H  HCR6  0   0.251   0.1922   6.7509   2.1295
 K54  H37   H  HCR6  0   0.242  -1.3705   4.8968   1.6985
 K54  H40   H  HCR6  0   0.277   5.1812  -4.6938   1.1018
 K54  H41   H  HCR6  0   0.281   3.8144  -3.3100   2.5824
 K54  H44   H  HCR6  0   0.281   5.0478  -1.6443  -1.8980
 K54  H45   H  HCR6  0   0.279   5.7951  -3.8798  -1.1546
 K54  C46   C  CT    0   1.089   2.7360  -0.8630   2.0530

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
 K54  C1   N1    aromatic  1.285  0.020  1.285
 K54  C1   S1    aromatic  1.733  0.020  1.733
 K54  F1   C46   single    1.336  0.020  1.336
 K54  N1   C2    aromatic  1.373  0.020  1.373
 K54  S1   C3    aromatic  1.728  0.020  1.728
 K54  C2   C3    aromatic  1.404  0.020  1.404
 K54  C2   C7    aromatic  1.397  0.020  1.397
 K54  F2   C46   single    1.344  0.020  1.344
 K54  C3   C4    aromatic  1.390  0.020  1.390
 K54  F3   C46   single    1.335  0.020  1.335
 K54  C4   C5    aromatic  1.381  0.020  1.381
 K54  C5   C6    aromatic  1.401  0.020  1.401
 K54  C5   S8    single    1.780  0.020  1.780
 K54  C6   C7    aromatic  1.376  0.020  1.376
 K54  S8   O9    double    1.454  0.020  1.454
 K54  S8   O10   double    1.455  0.020  1.455
 K54  S8   N11   single    1.633  0.020  1.633
 K54  N11  C12   single    1.462  0.020  1.462
 K54  N11  C16   single    1.458  0.020  1.458
 K54  C12  C13   single    1.528  0.020  1.528
 K54  C13  C14   single    1.525  0.020  1.525
 K54  C13  C15   single    1.523  0.020  1.523
 K54  C16  C17   single    1.527  0.020  1.527
 K54  C17  O18   single    1.406  0.020  1.406
 K54  C17  C19   single    1.536  0.020  1.536
 K54  C19  N20   single    1.446  0.020  1.446
 K54  C19  C32   single    1.536  0.020  1.536
 K54  N20  C21   single    1.341  0.020  1.341
 K54  C21  O22   double    1.214  0.020  1.214
 K54  C21  C29   single    1.529  0.020  1.529
 K54  N24  C25   single    1.448  0.020  1.448
 K54  N24  C26   single    1.359  0.020  1.359
 K54  N24  C43   single    1.412  0.020  1.412
 K54  C25  C29   single    1.534  0.020  1.534
 K54  C26  O27   double    1.201  0.020  1.201
 K54  C26  O28   single    1.345  0.020  1.345
 K54  O28  C29   single    1.416  0.020  1.416
 K54  C32  C38   single    1.502  0.020  1.502
 K54  C33  C34   aromatic  1.389  0.020  1.389
 K54  C33  C38   aromatic  1.392  0.020  1.392
 K54  C34  C35   aromatic  1.388  0.020  1.388
 K54  C35  C36   aromatic  1.389  0.020  1.389
 K54  C36  C37   aromatic  1.387  0.020  1.387
 K54  C37  C38   aromatic  1.392  0.020  1.392
 K54  C40  C41   aromatic  1.387  0.020  1.387
 K54  C40  C45   aromatic  1.386  0.020  1.386
 K54  C41  C42   aromatic  1.388  0.020  1.388
 K54  C42  C43   aromatic  1.396  0.020  1.396
 K54  C42  C46   single    1.500  0.020  1.500
 K54  C43  C44   aromatic  1.385  0.020  1.385
 K54  C44  C45   aromatic  1.388  0.020  1.388
 K54  C1   H1    single    0.930  0.020  1.080
 K54  C4   H4    single    0.930  0.020  1.080
 K54  C6   H6    single    0.930  0.020  1.080
 K54  C7   H7    single    0.930  0.020  1.080
 K54  C12  H12   single    0.970  0.020  1.090
 K54  C12  H12A  single    0.970  0.020  1.090
 K54  C13  H13   single    0.970  0.020  1.090
 K54  C14  H14   single    0.970  0.020  1.090
 K54  C14  H14A  single    0.970  0.020  1.090
 K54  C14  H14B  single    0.970  0.020  1.090
 K54  C15  H15   single    0.970  0.020  1.090
 K54  C15  H15A  single    0.970  0.020  1.090
 K54  C15  H15B  single    0.970  0.020  1.090
 K54  C16  H16   single    0.970  0.020  1.090
 K54  C16  H16A  single    0.970  0.020  1.090
 K54  C17  H17   single    0.970  0.020  1.090
 K54  O18  HO18  single    0.850  0.020  0.980
 K54  C19  H19   single    0.970  0.020  1.090
 K54  N20  HN20  single    0.860  0.020  1.020
 K54  C25  H25   single    0.970  0.020  1.090
 K54  C25  H25A  single    0.970  0.020  1.090
 K54  C29  H29   single    0.970  0.020  1.090
 K54  C32  H32   single    0.970  0.020  1.090
 K54  C32  H32A  single    0.970  0.020  1.090
 K54  C33  H33   single    0.930  0.020  1.080
 K54  C34  H34   single    0.930  0.020  1.080
 K54  C35  H35   single    0.930  0.020  1.080
 K54  C36  H36   single    0.930  0.020  1.080
 K54  C37  H37   single    0.930  0.020  1.080
 K54  C40  H40   single    0.930  0.020  1.080
 K54  C41  H41   single    0.930  0.020  1.080
 K54  C44  H44   single    0.930  0.020  1.080
 K54  C45  H45   single    0.930  0.020  1.080

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
 K54  H1    C1   S1    119.63  3.000
 K54  H1    C1   N1    123.55  3.000
 K54  S1    C1   N1    116.82  3.000
 K54  C2    N1   C1    110.51  3.000
 K54  C3    S1   C1     88.51  3.000
 K54  C7    C2   C3    119.66  3.000
 K54  C7    C2   N1    125.45  3.000
 K54  C3    C2   N1    114.88  3.000
 K54  C4    C3   C2    121.84  3.000
 K54  C4    C3   S1    128.88  3.000
 K54  C2    C3   S1    109.27  3.000
 K54  H4    C4   C5    121.56  3.000
 K54  H4    C4   C3    121.37  3.000
 K54  C5    C4   C3    117.06  3.000
 K54  S8    C5   C6    118.63  3.000
 K54  S8    C5   C4    119.21  3.000
 K54  C6    C5   C4    122.16  3.000
 K54  H6    C6   C7    119.01  3.000
 K54  H6    C6   C5    120.76  3.000
 K54  C7    C6   C5    120.22  3.000
 K54  H7    C7   C6    120.89  3.000
 K54  H7    C7   C2    120.06  3.000
 K54  C6    C7   C2    119.05  3.000
 K54  N11   S8   O10   107.86  3.000
 K54  N11   S8   O9    107.83  3.000
 K54  O10   S8   O9    119.69  3.000
 K54  N11   S8   C5    107.51  3.000
 K54  O10   S8   C5    106.74  3.000
 K54  O9    S8   C5    106.66  3.000
 K54  C16   N11  C12   118.43  3.000
 K54  C16   N11  S8    119.36  3.000
 K54  C12   N11  S8    121.57  3.000
 K54  H12A  C12  H12   106.28  3.000
 K54  H12A  C12  C13   108.74  3.000
 K54  H12   C12  C13   110.03  3.000
 K54  H12A  C12  N11   109.57  3.000
 K54  H12   C12  N11   108.72  3.000
 K54  C13   C12  N11   113.27  3.000
 K54  H13   C13  C15   108.22  3.000
 K54  H13   C13  C14   107.70  3.000
 K54  C15   C13  C14   111.44  3.000
 K54  H13   C13  C12   108.59  3.000
 K54  C15   C13  C12   112.24  3.000
 K54  C14   C13  C12   108.52  3.000
 K54  H14B  C14  H14A  107.61  3.000
 K54  H14B  C14  H14   107.74  3.000
 K54  H14A  C14  H14   107.69  3.000
 K54  H14B  C14  C13   111.54  3.000
 K54  H14A  C14  C13   111.03  3.000
 K54  H14   C14  C13   111.04  3.000
 K54  H15B  C15  H15A  107.48  3.000
 K54  H15B  C15  H15   107.80  3.000
 K54  H15A  C15  H15   107.82  3.000
 K54  H15B  C15  C13   110.44  3.000
 K54  H15A  C15  C13   111.90  3.000
 K54  H15   C15  C13   111.22  3.000
 K54  H16A  C16  H16   105.71  3.000
 K54  H16A  C16  C17   109.34  3.000
 K54  H16   C16  C17   111.04  3.000
 K54  H16A  C16  N11   110.29  3.000
 K54  H16   C16  N11   106.23  3.000
 K54  C17   C16  N11   113.89  3.000
 K54  H17   C17  C19   105.55  3.000
 K54  H17   C17  O18   104.93  3.000
 K54  C19   C17  O18   112.33  3.000
 K54  H17   C17  C16   108.10  3.000
 K54  C19   C17  C16   112.25  3.000
 K54  O18   C17  C16   113.03  3.000
 K54  HO18  O18  C17   109.54  3.000
 K54  H19   C19  C32   108.49  3.000
 K54  H19   C19  N20   107.21  3.000
 K54  C32   C19  N20   110.89  3.000
 K54  H19   C19  C17   107.84  3.000
 K54  C32   C19  C17   114.24  3.000
 K54  N20   C19  C17   107.90  3.000
 K54  HN20  N20  C21   118.99  3.000
 K54  HN20  N20  C19   116.64  3.000
 K54  C21   N20  C19   124.35  3.000
 K54  C29   C21  O22   121.32  3.000
 K54  C29   C21  N20   113.03  3.000
 K54  O22   C21  N20   125.51  3.000
 K54  C43   N24  C26   122.80  3.000
 K54  C43   N24  C25   123.17  3.000
 K54  C26   N24  C25   111.08  3.000
 K54  H25A  C25  H25   108.43  3.000
 K54  H25A  C25  C29   112.81  3.000
 K54  H25   C25  C29   112.12  3.000
 K54  H25A  C25  N24   112.08  3.000
 K54  H25   C25  N24   112.10  3.000
 K54  C29   C25  N24    99.17  3.000
 K54  O28   C26  O27   122.96  3.000
 K54  O28   C26  N24   108.85  3.000
 K54  O27   C26  N24   128.18  3.000
 K54  C29   O28  C26   109.79  3.000
 K54  H29   C29  O28   109.13  3.000
 K54  H29   C29  C25   112.23  3.000
 K54  O28   C29  C25   104.04  3.000
 K54  H29   C29  C21   111.91  3.000
 K54  O28   C29  C21   109.04  3.000
 K54  C25   C29  C21   110.14  3.000
 K54  H32A  C32  H32   107.03  3.000
 K54  H32A  C32  C38   109.58  3.000
 K54  H32   C32  C38   109.72  3.000
 K54  H32A  C32  C19   109.09  3.000
 K54  H32   C32  C19   110.01  3.000
 K54  C38   C32  C19   111.31  3.000
 K54  H33   C33  C38   119.70  3.000
 K54  H33   C33  C34   119.55  3.000
 K54  C38   C33  C34   120.74  3.000
 K54  H34   C34  C35   120.04  3.000
 K54  H34   C34  C33   119.80  3.000
 K54  C35   C34  C33   120.16  3.000
 K54  H35   C35  C36   120.29  3.000
 K54  H35   C35  C34   120.15  3.000
 K54  C36   C35  C34   119.56  3.000
 K54  H36   C36  C37   119.84  3.000
 K54  H36   C36  C35   120.12  3.000
 K54  C37   C36  C35   120.04  3.000
 K54  H37   C37  C38   119.45  3.000
 K54  H37   C37  C36   119.66  3.000
 K54  C38   C37  C36   120.88  3.000
 K54  C37   C38  C33   118.61  3.000
 K54  C37   C38  C32   120.33  3.000
 K54  C33   C38  C32   121.01  3.000
 K54  H40   C40  C45   120.23  3.000
 K54  H40   C40  C41   119.59  3.000
 K54  C45   C40  C41   120.18  3.000
 K54  H41   C41  C42   120.85  3.000
 K54  H41   C41  C40   118.96  3.000
 K54  C42   C41  C40   120.19  3.000
 K54  C46   C42  C43   120.02  3.000
 K54  C46   C42  C41   120.36  3.000
 K54  C43   C42  C41   119.56  3.000
 K54  C44   C43  C42   120.00  3.000
 K54  C44   C43  N24   119.56  3.000
 K54  C42   C43  N24   120.39  3.000
 K54  H44   C44  C45   120.29  3.000
 K54  H44   C44  C43   119.49  3.000
 K54  C45   C44  C43   120.22  3.000
 K54  H45   C45  C44   119.82  3.000
 K54  H45   C45  C40   120.34  3.000
 K54  C44   C45  C40   119.84  3.000
 K54  C42   C46  F3    112.72  3.000
 K54  C42   C46  F2    111.28  3.000
 K54  F3    C46  F2    107.19  3.000
 K54  C42   C46  F1    112.04  3.000
 K54  F3    C46  F1    106.81  3.000
 K54  F2    C46  F1    106.43  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
 K54  CONST_01  C3    C2   N1   C1      0.00   0.0  0
 K54  CONST_02  C7    C2   N1   C1    180.00   0.0  0
 K54  CONST_03  C2    C3   S1   C1      0.00   0.0  0
 K54  CONST_04  C4    C3   S1   C1    180.00   0.0  0
 K54  CONST_05  C3    S1   C1   N1      0.00   0.0  0
 K54  CONST_06  S1    C3   C2   N1      0.00   0.0  0
 K54  CONST_07  C4    C3   C2   N1    180.00   0.0  0
 K54  CONST_08  C6    C7   C2   N1    180.00   0.0  0
 K54  CONST_09  C2    N1   C1   S1      0.00   0.0  0
 K54  CONST_10  C7    C2   C3   S1    180.00   0.0  0
 K54  CONST_11  C5    C4   C3   S1    180.00   0.0  0
 K54  CONST_12  C5    C4   C3   C2      0.00   0.0  0
 K54  CONST_13  C5    C6   C7   C2      0.00   0.0  0
 K54  CONST_14  C6    C7   C2   C3      0.00   0.0  0
 K54  CONST_15  C6    C5   C4   C3      0.00   0.0  0
 K54  CONST_16  C7    C2   C3   C4      0.00   0.0  0
 K54  CONST_17  C7    C6   C5   C4      0.00   0.0  0
 K54  CONST_18  C36   C35  C34  C33     0.00   0.0  0
 K54  CONST_19  C36   C37  C38  C33     0.00   0.0  0
 K54  CONST_20  C37   C38  C33  C34     0.00   0.0  0
 K54  CONST_21  C37   C36  C35  C34     0.00   0.0  0
 K54  CONST_22  C38   C33  C34  C35     0.00   0.0  0
 K54  CONST_23  C38   C37  C36  C35     0.00   0.0  0
 K54  CONST_24  C43   C42  C41  C40     0.00   0.0  0
 K54  CONST_25  C43   C44  C45  C40     0.00   0.0  0
 K54  CONST_26  C44   C45  C40  C41     0.00   0.0  0
 K54  CONST_27  C44   C43  C42  C41     0.00   0.0  0
 K54  CONST_28  C45   C40  C41  C42     0.00   0.0  0
 K54  CONST_29  C45   C44  C43  C42     0.00   0.0  0
 K54  CONST_30  C41   C42  C43  N24   180.00   0.0  0
 K54  CONST_31  C45   C44  C43  N24   180.00   0.0  0
 K54  CONST_32  S8    C5   C4   C3    180.00   0.0  0
 K54  CONST_33  S8    C5   C6   C7    180.00   0.0  0
 K54  CONST_34  C46   C42  C43  N24     0.00   0.0  0
 K54  CONST_35  C34   C33  C38  C32   180.00   0.0  0
 K54  CONST_36  C36   C37  C38  C32   180.00   0.0  0
 K54  CONST_37  C46   C42  C41  C40   180.00   0.0  0
 K54  CONST_38  C46   C42  C43  C44   180.00   0.0  0
 K54  CONST_39  H7    C7   C2   N1      0.00   0.0  0
 K54  CONST_40  H4    C4   C3   S1      0.00   0.0  0
 K54  CONST_41  H1    C1   N1   C2    180.00   0.0  0
 K54  CONST_42  H6    C6   C7   C2    180.00   0.0  0
 K54  CONST_43  H44   C44  C43  N24     0.00   0.0  0
 K54  CONST_44  H35   C35  C34  C33   180.00   0.0  0
 K54  CONST_45  H37   C37  C38  C33   180.00   0.0  0
 K54  CONST_46  H36   C36  C35  C34   180.00   0.0  0
 K54  CONST_47  H33   C33  C34  C35   180.00   0.0  0
 K54  CONST_48  H34   C34  C35  C36   180.00   0.0  0
 K54  CONST_49  H45   C45  C40  C41   180.00   0.0  0
 K54  CONST_50  H40   C40  C41  C42   180.00   0.0  0
 K54  CONST_51  H41   C41  C42  C43   180.00   0.0  0
 K54  CONST_52  C29   C21  N20  C19   180.00   0.0  0
 K54  CONST_53  HN20  N20  C21  C29     0.00   0.0  0
 K54  CONST_54  O22   C21  N20  C19     0.00   0.0  0
 K54  Var_01    O28   C26  N24  C25    10.18  30.0  1
 K54  Var_02    C42   C43  N24  C25  -106.71  30.0  2
 K54  Var_03    C29   C25  N24  C26   -22.16  30.0  1
 K54  Var_04    C41   C42  C46  F1      1.01  30.0  3
 K54  Var_05    O9    S8   C5   C4   -121.99  30.0  2
 K54  Var_06    C33   C38  C32  C19    93.19  30.0  2
 K54  Var_07    C12   N11  S8   C5     92.42  30.0  3
 K54  Var_08    C13   C12  N11  S8    114.62  30.0  3
 K54  Var_09    C17   C16  N11  S8     74.85  30.0  3
 K54  Var_10    C14   C13  C12  N11   176.41  30.0  3
 K54  Var_11    H14   C14  C13  C12    62.51  30.0  3
 K54  Var_12    H15   C15  C13  C12   -60.40  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
 K54  chir_01  C17  C16  O18  C19  negativ
 K54  chir_02  C19  N20  C32  C17  negativ
 K54  chir_03  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
 K54  plan-1  C32   0.020
 K54  plan-1  C33   0.020
 K54  plan-1  C34   0.020
 K54  plan-1  C35   0.020
 K54  plan-1  C36   0.020
 K54  plan-1  C37   0.020
 K54  plan-1  C38   0.020
 K54  plan-1  H33   0.020
 K54  plan-1  H34   0.020
 K54  plan-1  H35   0.020
 K54  plan-1  H36   0.020
 K54  plan-1  H37   0.020
 K54  plan-2  N24   0.020
 K54  plan-2  C40   0.020
 K54  plan-2  C41   0.020
 K54  plan-2  C42   0.020
 K54  plan-2  C43   0.020
 K54  plan-2  C44   0.020
 K54  plan-2  C45   0.020
 K54  plan-2  H40   0.020
 K54  plan-2  H41   0.020
 K54  plan-2  H44   0.020
 K54  plan-2  H45   0.020
 K54  plan-2  C46   0.020
 K54  plan-3  C1    0.020
 K54  plan-3  N1    0.020
 K54  plan-3  S1    0.020
 K54  plan-3  C2    0.020
 K54  plan-3  C3    0.020
 K54  plan-3  C4    0.020
 K54  plan-3  C5    0.020
 K54  plan-3  C6    0.020
 K54  plan-3  C7    0.020
 K54  plan-3  S8    0.020
 K54  plan-3  H1    0.020
 K54  plan-3  H4    0.020
 K54  plan-3  H6    0.020
 K54  plan-3  H7    0.020
 K54  plan-4  C19   0.020
 K54  plan-4  N20   0.020
 K54  plan-4  C21   0.020
 K54  plan-4  O22   0.020
 K54  plan-4  C29   0.020
 K54  plan-4  HN20  0.020
 K54  plan-5  N24   0.020
 K54  plan-5  C25   0.020
 K54  plan-5  C26   0.020
 K54  plan-5  C43   0.020
 K54  plan-6  N24   0.020
 K54  plan-6  C26   0.020
 K54  plan-6  O27   0.020
 K54  plan-6  O28   0.020

