# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 15:58:56 2020
#   Inital geometry file: a 193 line input string
#   Ligand name: (5S)-N-{(2S,3R)-4-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-(2-hydroxyphenyl)-2-oxo-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)c3ccccc3O)[S](=O)(=O)c4ccc5OCOc5c4
#
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
 K53  K53  (5S)-N-{(2S,3R)-4-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-(2-hydroxyphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide  ligand  79  44  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K53
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
 K53  C2    C  CR56  0   0.322   0.6467   3.8816  -0.2254
 K53  C3    C  CR56  0   0.315   0.1760   2.7379   0.4112
 K53  C4    C  CR16  0  -0.347   1.0199   1.8087   0.9569
 K53  C5    C  CR6   0  -0.198   2.3938   2.0693   0.8199
 K53  C6    C  CR16  0  -0.252   2.8709   3.2060   0.1884
 K53  C7    C  CR16  0  -0.333   1.9876   4.1435  -0.3540
 K53  S8    S  S     0   1.371   3.5543   0.8870   1.4506
 K53  O9    O  OS    0  -0.646   4.7892   1.6080   1.7148
 K53  O10   O  OS    0  -0.652   2.9004   0.1647   2.5322
 K53  N11   N  N     0  -0.586   3.8575  -0.2005   0.2586
 K53  C12   C  CH2   0  -0.272   4.6451   0.2162  -0.9009
 K53  C13   C  CH1   0  -0.259   5.8607  -0.6775  -1.1474
 K53  C14   C  CH3   0  -0.653   6.6045  -0.1595  -2.3740
 K53  C15   C  CH3   0  -0.644   6.7751  -0.7464   0.0678
 K53  C16   C  CH2   0  -0.345   3.0804  -1.4274   0.1769
 K53  C17   C  CH1   0   0.027   1.7653  -1.3253  -0.5999
 K53  C18   C  CH2   0   0.066  -1.5645   4.0109  -0.1063
 K53  O18   O  OH1   0  -0.655   1.9380  -1.2840  -1.9964
 K53  C19   C  CH1   0  -0.089   0.7914  -2.4311  -0.1664
 K53  O19   O  O     0  -0.473  -0.3961   4.6127  -0.6579
 K53  N20   N  NH1   0  -0.634  -0.5247  -2.1982  -0.7210
 K53  C21   C  C     0   0.570  -1.4884  -1.5309  -0.0792
 K53  O22   O  O     0  -0.466  -1.3815  -1.0356   1.0294
 K53  N24   N  NR5   0  -0.588  -3.9202   0.5556  -0.3820
 K53  C25   C  CH2   0  -0.310  -3.0014   0.0364  -1.3760
 K53  C26   C  CR5   0   0.721  -4.4076  -0.4317   0.3942
 K53  O27   O  O     0  -0.507  -5.2347  -0.3387   1.2791
 K53  O28   O  O     0  -0.443  -3.8593  -1.5998   0.0598
 K53  C29   C  CR15  0  -0.150  -2.7932  -1.3942  -0.8577
 K53  O29   O  O     0  -0.472  -1.1739   2.7325   0.3772
 K53  C32   C  CH2   0  -0.592   1.2581  -3.8404  -0.5430
 K53  C33   C  CR16  0  -0.321  -0.6324  -5.5038  -0.6979
 K53  C34   C  CR16  0  -0.239  -1.4685  -6.4568  -0.1303
 K53  C35   C  CR16  0  -0.271  -1.3083  -6.8202   1.1997
 K53  C36   C  CR16  0  -0.240  -0.3053  -6.2263   1.9561
 K53  C37   C  CR16  0  -0.303   0.5275  -5.2752   1.3842
 K53  C38   C  CR6   0   0.170   0.3739  -4.9007   0.0510
 K53  C40   C  CR16  0  -0.251  -5.1927   4.5526  -0.5263
 K53  C41   C  CR16  0  -0.344  -5.0143   3.9360   0.7002
 K53  C42   C  CR6   0   0.311  -4.6072   2.6061   0.7886
 K53  C43   C  CR6   0   0.270  -4.3930   1.8845  -0.3964
 K53  C44   C  CR16  0  -0.314  -4.5993   2.5084  -1.6245
 K53  C45   C  CR16  0  -0.276  -4.9906   3.8349  -1.6972
 K53  H4    H  HCR6  0   0.301   0.6372   0.9314   1.4611
 K53  H6    H  HCR6  0   0.286   3.9327   3.3951   0.1203
 K53  H7    H  HCR6  0   0.289   2.3530   5.0360  -0.8420
 K53  H12   H  HCH2  0   0.257   4.0084   0.2406  -1.7881
 K53  H12A  H  HCH2  0   0.252   4.9982   1.2368  -0.7481
 K53  H13   H  HCH1  0   0.228   5.5131  -1.6909  -1.3769
 K53  H14   H  HCH3  0   0.219   6.9968   0.8452  -2.1993
 K53  H14A  H  HCH3  0   0.235   7.4488  -0.8043  -2.6198
 K53  H14B  H  HCH3  0   0.229   5.9563  -0.1151  -3.2510
 K53  H15   H  HCH3  0   0.216   7.1398   0.2460   0.3411
 K53  H15A  H  HCH3  0   0.231   6.2650  -1.1632   0.9359
 K53  H15B  H  HCH3  0   0.226   7.6415  -1.3749  -0.1416
 K53  H16   H  HCH2  0   0.271   3.7294  -2.1842  -0.2713
 K53  H16A  H  HCH2  0   0.283   2.8829  -1.7803   1.1882
 K53  H17   H  HCH1  0   0.254   1.2898  -0.3759  -0.3416
 K53  H18   H  HCH2  0   0.241  -1.9399   4.6242   0.7186
 K53  H18A  H  HCH2  0   0.251  -2.3196   3.9012  -0.8824
 K53  HO18  H  HOH1  0   0.451   2.5088  -2.0093  -2.2717
 K53  H19   H  HCH1  0   0.273   0.6933  -2.3713   0.9203
 K53  HN20  H  HNH1  0   0.407  -0.7092  -2.5385  -1.6521
 K53  H25   H  HCH2  0   0.290  -3.4408   0.0265  -2.3737
 K53  H25A  H  HCH2  0   0.288  -2.0843   0.6244  -1.4053
 K53  H29   H  HCR5  0   0.311  -2.8772  -2.1281  -1.6589
 K53  H32   H  HCH2  0   0.265   1.2849  -3.9447  -1.6313
 K53  H32A  H  HCH2  0   0.283   2.2826  -3.9806  -0.1906
 K53  H33   H  HCR6  0   0.247  -0.7612  -5.2332  -1.7396
 K53  H34   H  HCR6  0   0.255  -2.2435  -6.9166  -0.7300
 K53  H35   H  HCR6  0   0.255  -1.9573  -7.5636   1.6445
 K53  H36   H  HCR6  0   0.255  -0.1686  -6.5072   2.9925
 K53  H37   H  HCR6  0   0.247   1.3098  -4.8213   1.9825
 K53  H40   H  HCR6  0   0.263  -5.4957   5.5906  -0.5652
 K53  H41   H  HCR6  0   0.269  -5.1732   4.4864   1.6192
 K53  H44   H  HCR6  0   0.277  -4.4421   1.9546  -2.5407
 K53  H45   H  HCR6  0   0.262  -5.1363   4.2992  -2.6628
 K53  HO46  H  HOH1  0   0.478  -4.7225   1.1671   2.0356
 K53  O46   O  OH1   0  -0.657  -4.4033   2.0897   2.0149

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
 K53  C2   C3    aromatic  1.391  0.020  1.391
 K53  C2   C7    aromatic  1.372  0.020  1.372
 K53  C2   O19   single    1.345  0.020  1.345
 K53  C3   C4    aromatic  1.369  0.020  1.369
 K53  C3   O29   single    1.350  0.020  1.350
 K53  C4   C5    aromatic  1.405  0.020  1.405
 K53  C5   C6    aromatic  1.385  0.020  1.385
 K53  C5   S8    single    1.773  0.020  1.773
 K53  C6   C7    aromatic  1.398  0.020  1.398
 K53  S8   O9    double    1.454  0.020  1.454
 K53  S8   O10   double    1.456  0.020  1.456
 K53  S8   N11   single    1.642  0.020  1.642
 K53  N11  C12   single    1.462  0.020  1.462
 K53  N11  C16   single    1.455  0.020  1.455
 K53  C12  C13   single    1.529  0.020  1.529
 K53  C13  C14   single    1.525  0.020  1.525
 K53  C13  C15   single    1.522  0.020  1.522
 K53  C16  C17   single    1.531  0.020  1.531
 K53  C17  O18   single    1.408  0.020  1.408
 K53  C17  C19   single    1.536  0.020  1.536
 K53  C18  O19   single    1.425  0.020  1.425
 K53  C18  O29   single    1.422  0.020  1.422
 K53  C19  N20   single    1.447  0.020  1.447
 K53  C19  C32   single    1.532  0.020  1.532
 K53  N20  C21   single    1.336  0.020  1.336
 K53  C21  O22   double    1.219  0.020  1.219
 K53  C21  C29   single    1.526  0.020  1.526
 K53  N24  C25   single    1.450  0.020  1.450
 K53  N24  C26   single    1.347  0.020  1.347
 K53  N24  C43   single    1.411  0.020  1.411
 K53  C25  C29   single    1.536  0.020  1.536
 K53  C26  O27   double    1.215  0.020  1.215
 K53  C26  O28   single    1.333  0.020  1.333
 K53  O28  C29   single    1.422  0.020  1.422
 K53  C32  C38   single    1.503  0.020  1.503
 K53  C33  C34   aromatic  1.389  0.020  1.389
 K53  C33  C38   aromatic  1.392  0.020  1.392
 K53  C34  C35   aromatic  1.388  0.020  1.388
 K53  C35  C36   aromatic  1.390  0.020  1.390
 K53  C36  C37   aromatic  1.387  0.020  1.387
 K53  C37  C38   aromatic  1.393  0.020  1.393
 K53  C40  C41   aromatic  1.384  0.020  1.384
 K53  C40  C45   aromatic  1.388  0.020  1.388
 K53  C41  C42   aromatic  1.394  0.020  1.394
 K53  C42  C43   aromatic  1.404  0.020  1.404
 K53  C42  O46   single    1.346  0.020  1.346
 K53  C43  C44   aromatic  1.393  0.020  1.393
 K53  C44  C45   aromatic  1.385  0.020  1.385
 K53  C4   H4    single    0.930  0.020  1.080
 K53  C6   H6    single    0.930  0.020  1.080
 K53  C7   H7    single    0.930  0.020  1.080
 K53  C12  H12   single    0.970  0.020  1.090
 K53  C12  H12A  single    0.970  0.020  1.090
 K53  C13  H13   single    0.970  0.020  1.090
 K53  C14  H14   single    0.970  0.020  1.090
 K53  C14  H14A  single    0.970  0.020  1.090
 K53  C14  H14B  single    0.970  0.020  1.090
 K53  C15  H15   single    0.970  0.020  1.090
 K53  C15  H15A  single    0.970  0.020  1.090
 K53  C15  H15B  single    0.970  0.020  1.090
 K53  C16  H16   single    0.970  0.020  1.090
 K53  C16  H16A  single    0.970  0.020  1.090
 K53  C17  H17   single    0.970  0.020  1.090
 K53  C18  H18   single    0.970  0.020  1.090
 K53  C18  H18A  single    0.970  0.020  1.090
 K53  O18  HO18  single    0.850  0.020  0.980
 K53  C19  H19   single    0.970  0.020  1.090
 K53  N20  HN20  single    0.860  0.020  1.020
 K53  C25  H25   single    0.970  0.020  1.090
 K53  C25  H25A  single    0.970  0.020  1.090
 K53  C29  H29   single    0.970  0.020  1.090
 K53  C32  H32   single    0.970  0.020  1.090
 K53  C32  H32A  single    0.970  0.020  1.090
 K53  C33  H33   single    0.930  0.020  1.080
 K53  C34  H34   single    0.930  0.020  1.080
 K53  C35  H35   single    0.930  0.020  1.080
 K53  C36  H36   single    0.930  0.020  1.080
 K53  C37  H37   single    0.930  0.020  1.080
 K53  C40  H40   single    0.930  0.020  1.080
 K53  C41  H41   single    0.930  0.020  1.080
 K53  C44  H44   single    0.930  0.020  1.080
 K53  C45  H45   single    0.930  0.020  1.080
 K53  O46  HO46  single    0.850  0.020  0.980

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
 K53  O19   C2   C7    128.58  3.000
 K53  O19   C2   C3    109.37  3.000
 K53  C7    C2   C3    122.04  3.000
 K53  O29   C3   C4    128.59  3.000
 K53  O29   C3   C2    109.27  3.000
 K53  C4    C3   C2    122.14  3.000
 K53  H4    C4   C5    122.80  3.000
 K53  H4    C4   C3    121.21  3.000
 K53  C5    C4   C3    115.99  3.000
 K53  S8    C5   C6    118.95  3.000
 K53  S8    C5   C4    118.80  3.000
 K53  C6    C5   C4    122.24  3.000
 K53  H6    C6   C7    118.63  3.000
 K53  H6    C6   C5    120.72  3.000
 K53  C7    C6   C5    120.65  3.000
 K53  H7    C7   C6    121.02  3.000
 K53  H7    C7   C2    122.03  3.000
 K53  C6    C7   C2    116.95  3.000
 K53  N11   S8   O10   107.08  3.000
 K53  N11   S8   O9    107.66  3.000
 K53  O10   S8   O9    119.50  3.000
 K53  N11   S8   C5    107.72  3.000
 K53  O10   S8   C5    107.53  3.000
 K53  O9    S8   C5    106.85  3.000
 K53  C16   N11  C12   118.92  3.000
 K53  C16   N11  S8    120.05  3.000
 K53  C12   N11  S8    119.10  3.000
 K53  H12A  C12  H12   106.35  3.000
 K53  H12A  C12  C13   108.19  3.000
 K53  H12   C12  C13   110.22  3.000
 K53  H12A  C12  N11   109.27  3.000
 K53  H12   C12  N11   109.66  3.000
 K53  C13   C12  N11   112.93  3.000
 K53  H13   C13  C15   108.41  3.000
 K53  H13   C13  C14   107.48  3.000
 K53  C15   C13  C14   111.37  3.000
 K53  H13   C13  C12   108.80  3.000
 K53  C15   C13  C12   112.04  3.000
 K53  C14   C13  C12   108.60  3.000
 K53  H14B  C14  H14A  107.62  3.000
 K53  H14B  C14  H14   107.71  3.000
 K53  H14A  C14  H14   107.56  3.000
 K53  H14B  C14  C13   111.74  3.000
 K53  H14A  C14  C13   110.98  3.000
 K53  H14   C14  C13   111.03  3.000
 K53  H15B  C15  H15A  107.72  3.000
 K53  H15B  C15  H15   107.84  3.000
 K53  H15A  C15  H15   107.74  3.000
 K53  H15B  C15  C13   110.48  3.000
 K53  H15A  C15  C13   111.84  3.000
 K53  H15   C15  C13   111.05  3.000
 K53  H16A  C16  H16   105.31  3.000
 K53  H16A  C16  C17   109.69  3.000
 K53  H16   C16  C17   110.38  3.000
 K53  H16A  C16  N11   108.55  3.000
 K53  H16   C16  N11   106.84  3.000
 K53  C17   C16  N11   115.54  3.000
 K53  H17   C17  C19   106.43  3.000
 K53  H17   C17  O18   105.21  3.000
 K53  C19   C17  O18   112.26  3.000
 K53  H17   C17  C16   108.17  3.000
 K53  C19   C17  C16   110.70  3.000
 K53  O18   C17  C16   113.57  3.000
 K53  H18A  C18  H18   110.85  3.000
 K53  H18A  C18  O29   110.03  3.000
 K53  H18   C18  O29   109.99  3.000
 K53  H18A  C18  O19   109.60  3.000
 K53  H18   C18  O19   109.65  3.000
 K53  O29   C18  O19   106.63  3.000
 K53  HO18  O18  C17   109.53  3.000
 K53  H19   C19  C32   108.80  3.000
 K53  H19   C19  N20   106.90  3.000
 K53  C32   C19  N20   109.33  3.000
 K53  H19   C19  C17   107.35  3.000
 K53  C32   C19  C17   113.57  3.000
 K53  N20   C19  C17   110.64  3.000
 K53  C18   O19  C2    106.36  3.000
 K53  HN20  N20  C21   118.69  3.000
 K53  HN20  N20  C19   117.77  3.000
 K53  C21   N20  C19   123.51  3.000
 K53  C29   C21  O22   120.18  3.000
 K53  C29   C21  N20   114.60  3.000
 K53  O22   C21  N20   125.21  3.000
 K53  C43   N24  C26   125.10  3.000
 K53  C43   N24  C25   122.87  3.000
 K53  C26   N24  C25   111.22  3.000
 K53  H25A  C25  H25   108.63  3.000
 K53  H25A  C25  C29   113.43  3.000
 K53  H25   C25  C29   110.80  3.000
 K53  H25A  C25  N24   111.01  3.000
 K53  H25   C25  N24   112.04  3.000
 K53  C29   C25  N24   100.84  3.000
 K53  O28   C26  O27   122.00  3.000
 K53  O28   C26  N24   110.42  3.000
 K53  O27   C26  N24   127.58  3.000
 K53  C29   O28  C26   110.10  3.000
 K53  H29   C29  O28   108.62  3.000
 K53  H29   C29  C25   111.64  3.000
 K53  O28   C29  C25   104.53  3.000
 K53  H29   C29  C21   112.38  3.000
 K53  O28   C29  C21   107.40  3.000
 K53  C25   C29  C21   111.82  3.000
 K53  C18   O29  C3    106.24  3.000
 K53  H32A  C32  H32   106.60  3.000
 K53  H32A  C32  C38   109.50  3.000
 K53  H32   C32  C38   109.90  3.000
 K53  H32A  C32  C19   108.94  3.000
 K53  H32   C32  C19   109.87  3.000
 K53  C38   C32  C19   111.88  3.000
 K53  H33   C33  C38   119.66  3.000
 K53  H33   C33  C34   119.50  3.000
 K53  C38   C33  C34   120.84  3.000
 K53  H34   C34  C35   120.15  3.000
 K53  H34   C34  C33   119.74  3.000
 K53  C35   C34  C33   120.11  3.000
 K53  H35   C35  C36   120.17  3.000
 K53  H35   C35  C34   120.29  3.000
 K53  C36   C35  C34   119.54  3.000
 K53  H36   C36  C37   119.78  3.000
 K53  H36   C36  C35   120.09  3.000
 K53  C37   C36  C35   120.12  3.000
 K53  H37   C37  C38   119.66  3.000
 K53  H37   C37  C36   119.50  3.000
 K53  C38   C37  C36   120.83  3.000
 K53  C37   C38  C33   118.56  3.000
 K53  C37   C38  C32   120.20  3.000
 K53  C33   C38  C32   121.23  3.000
 K53  H40   C40  C45   120.43  3.000
 K53  H40   C40  C41   119.68  3.000
 K53  C45   C40  C41   119.89  3.000
 K53  H41   C41  C42   118.30  3.000
 K53  H41   C41  C40   120.43  3.000
 K53  C42   C41  C40   121.26  3.000
 K53  O46   C42  C43   123.27  3.000
 K53  O46   C42  C41   117.92  3.000
 K53  C43   C42  C41   118.78  3.000
 K53  C44   C43  C42   119.44  3.000
 K53  C44   C43  N24   118.73  3.000
 K53  C42   C43  N24   121.78  3.000
 K53  H44   C44  C45   119.13  3.000
 K53  H44   C44  C43   119.73  3.000
 K53  C45   C44  C43   121.14  3.000
 K53  H45   C45  C44   119.75  3.000
 K53  H45   C45  C40   120.77  3.000
 K53  C44   C45  C40   119.48  3.000
 K53  HO46  O46  C42   109.41  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
 K53  CONST_01  C5    C4   C3   C2      0.00   0.0  0
 K53  CONST_02  C5    C6   C7   C2      0.00   0.0  0
 K53  CONST_03  C6    C7   C2   C3      0.00   0.0  0
 K53  CONST_04  C6    C5   C4   C3      0.00   0.0  0
 K53  CONST_05  C7    C2   C3   C4      0.00   0.0  0
 K53  CONST_06  C7    C6   C5   C4      0.00   0.0  0
 K53  CONST_07  C36   C35  C34  C33     0.00   0.0  0
 K53  CONST_08  C36   C37  C38  C33     0.00   0.0  0
 K53  CONST_09  C37   C38  C33  C34     0.00   0.0  0
 K53  CONST_10  C37   C36  C35  C34     0.00   0.0  0
 K53  CONST_11  C38   C33  C34  C35     0.00   0.0  0
 K53  CONST_12  C38   C37  C36  C35     0.00   0.0  0
 K53  CONST_13  C43   C42  C41  C40     0.00   0.0  0
 K53  CONST_14  C43   C44  C45  C40     0.00   0.0  0
 K53  CONST_15  C44   C45  C40  C41     0.00   0.0  0
 K53  CONST_16  C44   C43  C42  C41     0.00   0.0  0
 K53  CONST_17  C45   C40  C41  C42     0.00   0.0  0
 K53  CONST_18  C45   C44  C43  C42     0.00   0.0  0
 K53  CONST_19  C41   C42  C43  N24   180.00   0.0  0
 K53  CONST_20  C45   C44  C43  N24   180.00   0.0  0
 K53  CONST_21  S8    C5   C4   C3    180.00   0.0  0
 K53  CONST_22  S8    C5   C6   C7    180.00   0.0  0
 K53  CONST_23  O46   C42  C43  N24     0.00   0.0  0
 K53  CONST_24  C34   C33  C38  C32   180.00   0.0  0
 K53  CONST_25  C36   C37  C38  C32   180.00   0.0  0
 K53  CONST_26  O46   C42  C41  C40   180.00   0.0  0
 K53  CONST_27  O46   C42  C43  C44   180.00   0.0  0
 K53  CONST_28  H4    C4   C3   C2    180.00   0.0  0
 K53  CONST_29  H6    C6   C7   C2    180.00   0.0  0
 K53  CONST_30  H7    C7   C2   C3    180.00   0.0  0
 K53  CONST_31  H44   C44  C43  N24     0.00   0.0  0
 K53  CONST_32  H35   C35  C34  C33   180.00   0.0  0
 K53  CONST_33  H37   C37  C38  C33   180.00   0.0  0
 K53  CONST_34  H36   C36  C35  C34   180.00   0.0  0
 K53  CONST_35  H33   C33  C34  C35   180.00   0.0  0
 K53  CONST_36  H34   C34  C35  C36   180.00   0.0  0
 K53  CONST_37  H45   C45  C40  C41   180.00   0.0  0
 K53  CONST_38  H40   C40  C41  C42   180.00   0.0  0
 K53  CONST_39  H41   C41  C42  C43   180.00   0.0  0
 K53  CONST_40  C29   C21  N20  C19   180.00   0.0  0
 K53  CONST_41  HN20  N20  C21  C29     0.00   0.0  0
 K53  CONST_42  O22   C21  N20  C19     0.00   0.0  0
 K53  Var_01    O29   C18  O19  C2    -14.07  30.0  1
 K53  Var_02    O19   C18  O29  C3     14.31  30.0  1
 K53  Var_03    O28   C26  N24  C25     2.62  30.0  1
 K53  Var_04    C42   C43  N24  C25  -143.47  30.0  2
 K53  Var_05    C29   C25  N24  C26   -11.82  30.0  1
 K53  Var_06    O9    S8   C5   C4   -155.80  30.0  2
 K53  Var_07    C33   C38  C32  C19    98.51  30.0  2
 K53  Var_08    C12   N11  S8   C5     71.24  30.0  3
 K53  Var_09    C13   C12  N11  S8    125.01  30.0  3
 K53  Var_10    C17   C16  N11  S8     86.30  30.0  3
 K53  Var_11    C14   C13  C12  N11   179.85  30.0  3
 K53  Var_12    H14   C14  C13  C12    63.68  30.0  3
 K53  Var_13    H15   C15  C13  C12   -59.36  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
 K53  chir_01  C17  C16  O18  C19  negativ
 K53  chir_02  C19  N20  C32  C17  negativ
 K53  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
 K53  plan-1  C32   0.020
 K53  plan-1  C33   0.020
 K53  plan-1  C34   0.020
 K53  plan-1  C35   0.020
 K53  plan-1  C36   0.020
 K53  plan-1  C37   0.020
 K53  plan-1  C38   0.020
 K53  plan-1  H33   0.020
 K53  plan-1  H34   0.020
 K53  plan-1  H35   0.020
 K53  plan-1  H36   0.020
 K53  plan-1  H37   0.020
 K53  plan-2  C2    0.020
 K53  plan-2  C3    0.020
 K53  plan-2  C4    0.020
 K53  plan-2  C5    0.020
 K53  plan-2  C6    0.020
 K53  plan-2  C7    0.020
 K53  plan-2  S8    0.020
 K53  plan-2  O19   0.020
 K53  plan-2  O29   0.020
 K53  plan-2  H4    0.020
 K53  plan-2  H6    0.020
 K53  plan-2  H7    0.020
 K53  plan-3  N24   0.020
 K53  plan-3  C40   0.020
 K53  plan-3  C41   0.020
 K53  plan-3  C42   0.020
 K53  plan-3  C43   0.020
 K53  plan-3  C44   0.020
 K53  plan-3  C45   0.020
 K53  plan-3  H40   0.020
 K53  plan-3  H41   0.020
 K53  plan-3  H44   0.020
 K53  plan-3  H45   0.020
 K53  plan-3  O46   0.020
 K53  plan-4  C19   0.020
 K53  plan-4  N20   0.020
 K53  plan-4  C21   0.020
 K53  plan-4  O22   0.020
 K53  plan-4  C29   0.020
 K53  plan-4  HN20  0.020
 K53  plan-5  N24   0.020
 K53  plan-5  C25   0.020
 K53  plan-5  C26   0.020
 K53  plan-5  C43   0.020
 K53  plan-6  N24   0.020
 K53  plan-6  C26   0.020
 K53  plan-6  O27   0.020
 K53  plan-6  O28   0.020

