# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 08:11:03 2020
#   Inital geometry file: a 204 line input string
#   Ligand name: (5S)-3-(3-acetylphenyl)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-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)c3cccc(c3)C(C)=O)[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
 K62  K62  (5S)-3-(3-acetylphenyl)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2-oxo-1,3-oxazolidine-5-carboxamide  ligand  83  46  .  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_K62
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
 K62  O45   O  O     0  -0.392   8.6187   0.0220  -1.6186
 K62  C46   C  C     0   0.370   8.6880   1.1115  -1.0896
 K62  C47   C  CH3   0  -0.800   9.8362   2.0422  -1.3632
 K62  C41   C  CR6   0  -0.016   7.6231   1.5630  -0.1448
 K62  C40   C  CR16  0  -0.304   7.6595   2.8208   0.4527
 K62  C45   C  CR16  0  -0.226   6.6362   3.2009   1.3052
 K62  C44   C  CR16  0  -0.322   5.5895   2.3365   1.5807
 K62  C42   C  CR16  0  -0.324   6.5663   0.6954   0.1216
 K62  C43   C  CR6   0   0.405   5.5524   1.0689   0.9974
 K62  N24   N  NR5   0  -0.612   4.4763   0.2197   1.2783
 K62  C26   C  CR5   0   0.703   4.5371  -1.1419   1.3230
 K62  O27   O  O     0  -0.463   5.4745  -1.8609   1.0979
 K62  O28   O  O     0  -0.446   3.3482  -1.6241   1.7098
 K62  C25   C  CH2   0  -0.328   3.2148   0.6945   1.8093
 K62  C29   C  CR15  0  -0.150   2.3814  -0.5876   1.7321
 K62  C21   C  C     0   0.577   1.5864  -0.6536   0.4300
 K62  O22   O  O     0  -0.464   2.1509  -0.8790  -0.6241
 K62  N20   N  NH1   0  -0.639   0.2813  -0.3927   0.5746
 K62  C19   C  CH1   0  -0.077  -0.6914  -0.4842  -0.4914
 K62  C32   C  CH2   0  -0.559  -1.4404  -1.8276  -0.4020
 K62  C38   C  CR6   0   0.156  -0.5003  -2.9987  -0.3859
 K62  C37   C  CR16  0  -0.311  -0.0475  -3.5371   0.8153
 K62  C36   C  CR16  0  -0.232   0.8608  -4.5873   0.8259
 K62  C35   C  CR16  0  -0.270   1.3216  -5.1213  -0.3693
 K62  C34   C  CR16  0  -0.243   0.8689  -4.5975  -1.5737
 K62  C33   C  CR16  0  -0.294  -0.0317  -3.5423  -1.5787
 K62  C17   C  CH1   0  -0.002  -1.6167   0.7412  -0.4116
 K62  O18   O  OH1   0  -0.648  -2.2613   0.8249   0.8350
 K62  C16   C  CH2   0  -0.336  -2.5885   0.7835  -1.5952
 K62  N11   N  N     0  -0.592  -3.5907   1.8245  -1.4588
 K62  C12   C  CH2   0  -0.280  -3.1707   3.2160  -1.3805
 K62  C13   C  CH1   0  -0.250  -2.6621   3.7924  -2.7024
 K62  C15   C  CH3   0  -0.661  -3.7306   3.7543  -3.7872
 K62  C14   C  CH3   0  -0.654  -2.1799   5.2180  -2.4549
 K62  S8    S  S     0   1.386  -5.1684   1.3831  -1.5291
 K62  O9    O  OS    0  -0.648  -5.9668   2.5870  -1.3624
 K62  O10   O  OS    0  -0.651  -5.3932   0.5427  -2.6980
 K62  C5    C  CR6   0  -0.227  -5.3960   0.3494  -0.1087
 K62  C6    C  CR16  0  -0.244  -5.5701   0.9525   1.1275
 K62  C7    C  CR16  0  -0.332  -5.6810   0.1784   2.2840
 K62  C4    C  CR16  0  -0.350  -5.3324  -1.0439  -0.2630
 K62  C3    C  CR56  0   0.315  -5.4322  -1.7806   0.8887
 K62  O29   O  O     0  -0.476  -5.4052  -3.1209   1.0299
 K62  C2    C  CR56  0   0.323  -5.6016  -1.1862   2.1327
 K62  O19   O  O     0  -0.471  -5.6795  -2.1377   3.0774
 K62  C18   C  CH2   0   0.070  -5.4817  -3.3901   2.4253
 K62  H47   H  HCH3  0   0.272  10.5548   1.5686  -2.0277
 K62  H47A  H  HCH3  0   0.271   9.4836   2.9646  -1.8283
 K62  H47B  H  HCH3  0   0.268  10.3433   2.3228  -0.4390
 K62  H40   H  HCR6  0   0.267   8.4686   3.5113   0.2592
 K62  H45   H  HCR6  0   0.271   6.6519   4.1783   1.7680
 K62  H44   H  HCR6  0   0.287   4.8087   2.6586   2.2564
 K62  H42   H  HCR6  0   0.279   6.5437  -0.2640  -0.3711
 K62  H25   H  HCH2  0   0.288   3.3105   1.0411   2.8409
 K62  H25A  H  HCH2  0   0.293   2.8055   1.5069   1.2086
 K62  H29   H  HCR5  0   0.307   1.7486  -0.7168   2.6103
 K62  HN20  H  HNH1  0   0.403  -0.0827  -0.2673   1.5076
 K62  H19   H  HCH1  0   0.278  -0.1483  -0.4450  -1.4379
 K62  H32   H  HCH2  0   0.241  -2.0576  -1.8453   0.5017
 K62  H32A  H  HCH2  0   0.267  -2.1164  -1.9233  -1.2542
 K62  H37   H  HCR6  0   0.245  -0.4081  -3.1342   1.7548
 K62  H36   H  HCR6  0   0.251   1.2049  -4.9896   1.7701
 K62  H35   H  HCR6  0   0.252   2.0266  -5.9425  -0.3635
 K62  H34   H  HCR6  0   0.252   1.2167  -5.0122  -2.5113
 K62  H33   H  HCR6  0   0.244  -0.3774  -3.1369  -2.5230
 K62  H17   H  HCH1  0   0.267  -0.9681   1.6205  -0.4620
 K62  HO18  H  HOH1  0   0.447  -2.9892   0.1965   0.8731
 K62  H16   H  HCH2  0   0.281  -2.0142   0.9153  -2.5166
 K62  H16A  H  HCH2  0   0.265  -3.0927  -0.1778  -1.7041
 K62  H12   H  HCH2  0   0.265  -4.0031   3.8189  -1.0193
 K62  H12A  H  HCH2  0   0.257  -2.3924   3.2932  -0.6171
 K62  H13   H  HCH1  0   0.227  -1.8029   3.1997  -3.0378
 K62  H15   H  HCH3  0   0.218  -4.6167   4.3151  -3.4812
 K62  H15A  H  HCH3  0   0.233  -3.3592   4.1990  -4.7111
 K62  H15B  H  HCH3  0   0.225  -4.0437   2.7366  -4.0225
 K62  H14   H  HCH3  0   0.230  -1.3851   5.2526  -1.7077
 K62  H14A  H  HCH3  0   0.234  -1.7900   5.6649  -3.3699
 K62  H14B  H  HCH3  0   0.218  -2.9983   5.8500  -2.1006
 K62  H6    H  HCR6  0   0.290  -5.6143   2.0292   1.2141
 K62  H7    H  HCR6  0   0.294  -5.8218   0.6382   3.2521
 K62  H4    H  HCR6  0   0.308  -5.2139  -1.5140  -1.2295
 K62  H18   H  HCH2  0   0.253  -6.3260  -4.0493   2.6304
 K62  H18A  H  HCH2  0   0.248  -4.5473  -3.8406   2.7687

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
 K62  O45  C46   double    1.213  0.020  1.213
 K62  C46  C47   single    1.503  0.020  1.503
 K62  C46  C41   single    1.494  0.020  1.494
 K62  C41  C40   aromatic  1.393  0.020  1.393
 K62  C41  C42   aromatic  1.393  0.020  1.393
 K62  C40  C45   aromatic  1.385  0.020  1.385
 K62  C45  C44   aromatic  1.385  0.020  1.385
 K62  C44  C43   aromatic  1.396  0.020  1.396
 K62  C42  C43   aromatic  1.391  0.020  1.391
 K62  C43  N24   single    1.399  0.020  1.399
 K62  N24  C26   single    1.364  0.020  1.364
 K62  N24  C25   single    1.449  0.020  1.449
 K62  C26  O27   double    1.203  0.020  1.203
 K62  C26  O28   single    1.340  0.020  1.340
 K62  O28  C29   single    1.417  0.020  1.417
 K62  C25  C29   single    1.531  0.020  1.531
 K62  C29  C21   single    1.527  0.020  1.527
 K62  C21  O22   double    1.217  0.020  1.217
 K62  C21  N20   single    1.339  0.020  1.339
 K62  N20  C19   single    1.446  0.020  1.446
 K62  C19  C32   single    1.541  0.020  1.541
 K62  C19  C17   single    1.538  0.020  1.538
 K62  C32  C38   single    1.502  0.020  1.502
 K62  C38  C37   aromatic  1.392  0.020  1.392
 K62  C38  C33   aromatic  1.392  0.020  1.392
 K62  C37  C36   aromatic  1.389  0.020  1.389
 K62  C36  C35   aromatic  1.388  0.020  1.388
 K62  C35  C34   aromatic  1.389  0.020  1.389
 K62  C34  C33   aromatic  1.387  0.020  1.387
 K62  C17  O18   single    1.406  0.020  1.406
 K62  C17  C16   single    1.532  0.020  1.532
 K62  C16  N11   single    1.452  0.020  1.452
 K62  N11  C12   single    1.456  0.020  1.456
 K62  N11  S8    single    1.640  0.020  1.640
 K62  C12  C13   single    1.529  0.020  1.529
 K62  C13  C15   single    1.523  0.020  1.523
 K62  C13  C14   single    1.525  0.020  1.525
 K62  S8   O9    double    1.454  0.020  1.454
 K62  S8   O10   double    1.457  0.020  1.457
 K62  S8   C5    single    1.771  0.020  1.771
 K62  C5   C6    aromatic  1.386  0.020  1.386
 K62  C5   C4    aromatic  1.403  0.020  1.403
 K62  C6   C7    aromatic  1.396  0.020  1.396
 K62  C7   C2    aromatic  1.375  0.020  1.375
 K62  C4   C3    aromatic  1.371  0.020  1.371
 K62  C3   O29   single    1.348  0.020  1.348
 K62  C3   C2    aromatic  1.389  0.020  1.389
 K62  O29  C18   single    1.423  0.020  1.423
 K62  C2   O19   single    1.343  0.020  1.343
 K62  O19  C18   single    1.426  0.020  1.426
 K62  C47  H47   single    0.970  0.020  1.090
 K62  C47  H47A  single    0.970  0.020  1.090
 K62  C47  H47B  single    0.970  0.020  1.090
 K62  C40  H40   single    0.930  0.020  1.080
 K62  C45  H45   single    0.930  0.020  1.080
 K62  C44  H44   single    0.930  0.020  1.080
 K62  C42  H42   single    0.930  0.020  1.080
 K62  C25  H25   single    0.970  0.020  1.090
 K62  C25  H25A  single    0.970  0.020  1.090
 K62  C29  H29   single    0.970  0.020  1.090
 K62  N20  HN20  single    0.860  0.020  1.020
 K62  C19  H19   single    0.970  0.020  1.090
 K62  C32  H32   single    0.970  0.020  1.090
 K62  C32  H32A  single    0.970  0.020  1.090
 K62  C37  H37   single    0.930  0.020  1.080
 K62  C36  H36   single    0.930  0.020  1.080
 K62  C35  H35   single    0.930  0.020  1.080
 K62  C34  H34   single    0.930  0.020  1.080
 K62  C33  H33   single    0.930  0.020  1.080
 K62  C17  H17   single    0.970  0.020  1.090
 K62  O18  HO18  single    0.850  0.020  0.980
 K62  C16  H16   single    0.970  0.020  1.090
 K62  C16  H16A  single    0.970  0.020  1.090
 K62  C12  H12   single    0.970  0.020  1.090
 K62  C12  H12A  single    0.970  0.020  1.090
 K62  C13  H13   single    0.970  0.020  1.090
 K62  C15  H15   single    0.970  0.020  1.090
 K62  C15  H15A  single    0.970  0.020  1.090
 K62  C15  H15B  single    0.970  0.020  1.090
 K62  C14  H14   single    0.970  0.020  1.090
 K62  C14  H14A  single    0.970  0.020  1.090
 K62  C14  H14B  single    0.970  0.020  1.090
 K62  C6   H6    single    0.930  0.020  1.080
 K62  C7   H7    single    0.930  0.020  1.080
 K62  C4   H4    single    0.930  0.020  1.080
 K62  C18  H18   single    0.970  0.020  1.090
 K62  C18  H18A  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
 K62  C41   C46  C47   118.20  3.000
 K62  C41   C46  O45   120.44  3.000
 K62  C47   C46  O45   121.36  3.000
 K62  H47B  C47  H47A  107.08  3.000
 K62  H47B  C47  H47   108.83  3.000
 K62  H47A  C47  H47   108.73  3.000
 K62  H47B  C47  C46   111.11  3.000
 K62  H47A  C47  C46   110.73  3.000
 K62  H47   C47  C46   110.27  3.000
 K62  C42   C41  C40   120.01  3.000
 K62  C42   C41  C46   118.27  3.000
 K62  C40   C41  C46   121.72  3.000
 K62  H40   C40  C45   119.20  3.000
 K62  H40   C40  C41   121.30  3.000
 K62  C45   C40  C41   119.50  3.000
 K62  H45   C45  C44   119.33  3.000
 K62  H45   C45  C40   120.04  3.000
 K62  C44   C45  C40   120.63  3.000
 K62  H44   C44  C43   120.82  3.000
 K62  H44   C44  C45   118.94  3.000
 K62  C43   C44  C45   120.25  3.000
 K62  H42   C42  C43   120.74  3.000
 K62  H42   C42  C41   118.85  3.000
 K62  C43   C42  C41   120.41  3.000
 K62  N24   C43  C42   121.61  3.000
 K62  N24   C43  C44   119.19  3.000
 K62  C42   C43  C44   119.18  3.000
 K62  C25   N24  C26   110.74  3.000
 K62  C25   N24  C43   122.98  3.000
 K62  C26   N24  C43   125.32  3.000
 K62  O28   C26  O27   122.04  3.000
 K62  O28   C26  N24   109.21  3.000
 K62  O27   C26  N24   128.72  3.000
 K62  C29   O28  C26   110.28  3.000
 K62  H25A  C25  H25   108.47  3.000
 K62  H25A  C25  C29   113.07  3.000
 K62  H25   C25  C29   111.16  3.000
 K62  H25A  C25  N24   111.67  3.000
 K62  H25   C25  N24   111.95  3.000
 K62  C29   C25  N24   100.43  3.000
 K62  H29   C29  C21   112.31  3.000
 K62  H29   C29  C25   112.00  3.000
 K62  C21   C29  C25   111.25  3.000
 K62  H29   C29  O28   108.78  3.000
 K62  C21   C29  O28   108.06  3.000
 K62  C25   C29  O28   104.00  3.000
 K62  N20   C21  O22   125.58  3.000
 K62  N20   C21  C29   114.02  3.000
 K62  O22   C21  C29   120.35  3.000
 K62  HN20  N20  C19   116.54  3.000
 K62  HN20  N20  C21   118.40  3.000
 K62  C19   N20  C21   124.32  3.000
 K62  H19   C19  C17   108.40  3.000
 K62  H19   C19  C32   108.87  3.000
 K62  C17   C19  C32   113.53  3.000
 K62  H19   C19  N20   107.60  3.000
 K62  C17   C19  N20   108.43  3.000
 K62  C32   C19  N20   109.84  3.000
 K62  H32A  C32  H32   107.09  3.000
 K62  H32A  C32  C38   109.11  3.000
 K62  H32   C32  C38   109.36  3.000
 K62  H32A  C32  C19   109.40  3.000
 K62  H32   C32  C19   109.65  3.000
 K62  C38   C32  C19   112.10  3.000
 K62  C33   C38  C37   118.62  3.000
 K62  C33   C38  C32   120.40  3.000
 K62  C37   C38  C32   120.96  3.000
 K62  H37   C37  C36   119.48  3.000
 K62  H37   C37  C38   119.73  3.000
 K62  C36   C37  C38   120.79  3.000
 K62  H36   C36  C35   120.17  3.000
 K62  H36   C36  C37   119.72  3.000
 K62  C35   C36  C37   120.11  3.000
 K62  H35   C35  C34   120.20  3.000
 K62  H35   C35  C36   120.24  3.000
 K62  C34   C35  C36   119.56  3.000
 K62  H34   C34  C33   119.78  3.000
 K62  H34   C34  C35   120.11  3.000
 K62  C33   C34  C35   120.10  3.000
 K62  H33   C33  C34   119.64  3.000
 K62  H33   C33  C38   119.54  3.000
 K62  C34   C33  C38   120.82  3.000
 K62  H17   C17  C16   108.56  3.000
 K62  H17   C17  O18   105.36  3.000
 K62  C16   C17  O18   113.12  3.000
 K62  H17   C17  C19   106.34  3.000
 K62  C16   C17  C19   111.32  3.000
 K62  O18   C17  C19   111.68  3.000
 K62  HO18  O18  C17   110.06  3.000
 K62  H16A  C16  H16   105.35  3.000
 K62  H16A  C16  N11   108.80  3.000
 K62  H16   C16  N11   110.81  3.000
 K62  H16A  C16  C17   110.24  3.000
 K62  H16   C16  C17   108.73  3.000
 K62  N11   C16  C17   112.65  3.000
 K62  S8    N11  C12   122.50  3.000
 K62  S8    N11  C16   117.86  3.000
 K62  C12   N11  C16   119.43  3.000
 K62  H12A  C12  H12   105.87  3.000
 K62  H12A  C12  C13   109.90  3.000
 K62  H12   C12  C13   109.40  3.000
 K62  H12A  C12  N11   108.10  3.000
 K62  H12   C12  N11   109.05  3.000
 K62  C13   C12  N11   114.19  3.000
 K62  H13   C13  C14   107.89  3.000
 K62  H13   C13  C15   108.56  3.000
 K62  C14   C13  C15   111.14  3.000
 K62  H13   C13  C12   108.74  3.000
 K62  C14   C13  C12   108.50  3.000
 K62  C15   C13  C12   111.90  3.000
 K62  H15B  C15  H15A  107.19  3.000
 K62  H15B  C15  H15   107.86  3.000
 K62  H15A  C15  H15   107.72  3.000
 K62  H15B  C15  C13   112.23  3.000
 K62  H15A  C15  C13   110.75  3.000
 K62  H15   C15  C13   110.90  3.000
 K62  H14B  C14  H14A  107.63  3.000
 K62  H14B  C14  H14   107.76  3.000
 K62  H14A  C14  H14   107.53  3.000
 K62  H14B  C14  C13   110.87  3.000
 K62  H14A  C14  C13   111.10  3.000
 K62  H14   C14  C13   111.77  3.000
 K62  C5    S8   O10   106.67  3.000
 K62  C5    S8   O9    108.70  3.000
 K62  O10   S8   O9    119.00  3.000
 K62  C5    S8   N11   104.26  3.000
 K62  O10   S8   N11   109.76  3.000
 K62  O9    S8   N11   107.48  3.000
 K62  C4    C5   C6    122.38  3.000
 K62  C4    C5   S8    119.04  3.000
 K62  C6    C5   S8    118.51  3.000
 K62  H6    C6   C7    118.86  3.000
 K62  H6    C6   C5    120.65  3.000
 K62  C7    C6   C5    120.49  3.000
 K62  H7    C7   C2    121.87  3.000
 K62  H7    C7   C6    121.09  3.000
 K62  C2    C7   C6    117.03  3.000
 K62  H4    C4   C3    121.69  3.000
 K62  H4    C4   C5    122.34  3.000
 K62  C3    C4   C5    115.97  3.000
 K62  C2    C3   O29   109.52  3.000
 K62  C2    C3   C4    122.10  3.000
 K62  O29   C3   C4    128.38  3.000
 K62  C18   O29  C3    106.84  3.000
 K62  O19   C2   C3    109.50  3.000
 K62  O19   C2   C7    128.48  3.000
 K62  C3    C2   C7    122.02  3.000
 K62  C18   O19  C2    107.01  3.000
 K62  H18A  C18  H18   110.72  3.000
 K62  H18A  C18  O19   109.70  3.000
 K62  H18   C18  O19   109.73  3.000
 K62  H18A  C18  O29   109.88  3.000
 K62  H18   C18  O29   109.90  3.000
 K62  O19   C18  O29   106.84  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
 K62  CONST_01  C44   C45  C40  C41     0.00   0.0  0
 K62  CONST_02  C44   C43  C42  C41     0.00   0.0  0
 K62  CONST_03  C43   C42  C41  C40     0.00   0.0  0
 K62  CONST_04  C43   C44  C45  C40     0.00   0.0  0
 K62  CONST_05  C42   C41  C40  C45     0.00   0.0  0
 K62  CONST_06  C42   C43  C44  C45     0.00   0.0  0
 K62  CONST_07  C35   C36  C37  C38     0.00   0.0  0
 K62  CONST_08  C35   C34  C33  C38     0.00   0.0  0
 K62  CONST_09  C34   C33  C38  C37     0.00   0.0  0
 K62  CONST_10  C34   C35  C36  C37     0.00   0.0  0
 K62  CONST_11  C33   C38  C37  C36     0.00   0.0  0
 K62  CONST_12  C33   C34  C35  C36     0.00   0.0  0
 K62  CONST_13  C2    C7   C6   C5      0.00   0.0  0
 K62  CONST_14  C2    C3   C4   C5      0.00   0.0  0
 K62  CONST_15  C3    C4   C5   C6      0.00   0.0  0
 K62  CONST_16  C3    C2   C7   C6      0.00   0.0  0
 K62  CONST_17  C4    C5   C6   C7      0.00   0.0  0
 K62  CONST_18  C4    C3   C2   C7      0.00   0.0  0
 K62  CONST_19  N24   C43  C42  C41   180.00   0.0  0
 K62  CONST_20  N24   C43  C44  C45   180.00   0.0  0
 K62  CONST_21  C45   C40  C41  C46   180.00   0.0  0
 K62  CONST_22  C43   C42  C41  C46   180.00   0.0  0
 K62  CONST_23  C36   C37  C38  C32   180.00   0.0  0
 K62  CONST_24  C34   C33  C38  C32   180.00   0.0  0
 K62  CONST_25  C7    C6   C5   S8    180.00   0.0  0
 K62  CONST_26  C3    C4   C5   S8    180.00   0.0  0
 K62  CONST_27  H45   C45  C40  C41   180.00   0.0  0
 K62  CONST_28  H42   C42  C41  C40   180.00   0.0  0
 K62  CONST_29  H44   C44  C45  C40   180.00   0.0  0
 K62  CONST_30  H40   C40  C45  C44   180.00   0.0  0
 K62  CONST_31  H36   C36  C37  C38   180.00   0.0  0
 K62  CONST_32  H34   C34  C33  C38   180.00   0.0  0
 K62  CONST_33  H33   C33  C38  C37   180.00   0.0  0
 K62  CONST_34  H35   C35  C36  C37   180.00   0.0  0
 K62  CONST_35  H37   C37  C36  C35   180.00   0.0  0
 K62  CONST_36  H7    C7   C6   C5    180.00   0.0  0
 K62  CONST_37  H4    C4   C5   C6    180.00   0.0  0
 K62  CONST_38  H6    C6   C5   C4    180.00   0.0  0
 K62  CONST_39  C19   N20  C21  C29   180.00   0.0  0
 K62  CONST_40  HN20  N20  C21  C29     0.00   0.0  0
 K62  CONST_41  C19   N20  C21  O22     0.00   0.0  0
 K62  Var_01    C26   N24  C43  C44  -148.89  30.0  2
 K62  Var_02    O28   C26  N24  C43   175.76  30.0  1
 K62  Var_03    C29   C25  N24  C43   172.58  30.0  1
 K62  Var_04    O19   C18  O29  C3      5.27  30.0  1
 K62  Var_05    C40   C41  C46  O45  -178.45  30.0  2
 K62  Var_06    C37   C38  C32  C19    92.57  30.0  2
 K62  Var_07    C6    C5   S8   N11    79.71  30.0  2
 K62  Var_08    C5    S8   N11  C16    64.46  30.0  3
 K62  Var_09    H47   C47  C46  C41   177.35  30.0  3
 K62  Var_10    C12   N11  C16  C17    61.18  30.0  3
 K62  Var_11    C13   C12  N11  C16    72.27  30.0  3
 K62  Var_12    C15   C13  C12  N11    60.44  30.0  3
 K62  Var_13    H15   C15  C13  C12    58.61  30.0  3
 K62  Var_14    H14   C14  C13  C12    58.86  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
 K62  chir_01  C29  O28  C25  C21  negativ
 K62  chir_02  C19  N20  C32  C17  negativ
 K62  chir_03  C17  O18  C19  C16  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
 K62  plan-1  C46   0.020
 K62  plan-1  C41   0.020
 K62  plan-1  C40   0.020
 K62  plan-1  C45   0.020
 K62  plan-1  C44   0.020
 K62  plan-1  C42   0.020
 K62  plan-1  C43   0.020
 K62  plan-1  N24   0.020
 K62  plan-1  H40   0.020
 K62  plan-1  H45   0.020
 K62  plan-1  H44   0.020
 K62  plan-1  H42   0.020
 K62  plan-2  S8    0.020
 K62  plan-2  C5    0.020
 K62  plan-2  C6    0.020
 K62  plan-2  C7    0.020
 K62  plan-2  C4    0.020
 K62  plan-2  C3    0.020
 K62  plan-2  O29   0.020
 K62  plan-2  C2    0.020
 K62  plan-2  O19   0.020
 K62  plan-2  H6    0.020
 K62  plan-2  H7    0.020
 K62  plan-2  H4    0.020
 K62  plan-3  C32   0.020
 K62  plan-3  C38   0.020
 K62  plan-3  C37   0.020
 K62  plan-3  C36   0.020
 K62  plan-3  C35   0.020
 K62  plan-3  C34   0.020
 K62  plan-3  C33   0.020
 K62  plan-3  H37   0.020
 K62  plan-3  H36   0.020
 K62  plan-3  H35   0.020
 K62  plan-3  H34   0.020
 K62  plan-3  H33   0.020
 K62  plan-4  C29   0.020
 K62  plan-4  C21   0.020
 K62  plan-4  O22   0.020
 K62  plan-4  N20   0.020
 K62  plan-4  C19   0.020
 K62  plan-4  HN20  0.020
 K62  plan-5  O45   0.020
 K62  plan-5  C46   0.020
 K62  plan-5  C47   0.020
 K62  plan-5  C41   0.020
 K62  plan-6  C43   0.020
 K62  plan-6  N24   0.020
 K62  plan-6  C26   0.020
 K62  plan-6  C25   0.020
 K62  plan-7  N24   0.020
 K62  plan-7  C26   0.020
 K62  plan-7  O27   0.020
 K62  plan-7  O28   0.020

