# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 30 14:13:44 2020
#   Inital geometry file: a 197 line input string
#   Ligand name: (5S)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2-oxo-3-[3-(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)c3cccc(c3)C(F)(F)F)[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
 K60  K60  (5S)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide  ligand  81  47  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_K60
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
 K60  O10   O  OS    0  -0.658  -5.0084  -3.0716   0.2250
 K60  S8    S  S     0   1.378  -4.3916  -1.8782   0.7874
 K60  O9    O  OS    0  -0.652  -4.7167  -1.5185   2.1632
 K60  C5    C  CR6   0  -0.226  -2.6328  -2.0190   0.6822
 K60  C4    C  CR16  0  -0.336  -1.8404  -1.4702   1.7007
 K60  C3    C  CR56  0   0.330  -0.4854  -1.5400   1.5092
 K60  C2    C  CR56  0   0.328   0.0694  -2.1228   0.3771
 K60  O19   O  O     0  -0.468   1.4078  -2.0650   0.4529
 K60  C18   C  CH2   0   0.070   1.7293  -1.3727   1.6555
 K60  O29   O  O     0  -0.480   0.5003  -1.1180   2.3254
 K60  C7    C  CR16  0  -0.337  -0.7057  -2.6725  -0.6169
 K60  C6    C  CR16  0  -0.237  -2.0898  -2.6108  -0.4475
 K60  N11   N  N     0  -0.591  -4.7201  -0.6475  -0.2513
 K60  C12   C  CH2   0  -0.271  -5.9206  -0.7167  -1.0839
 K60  C13   C  CH1   0  -0.255  -7.2552  -0.6705  -0.3394
 K60  C14   C  CH3   0  -0.664  -7.3941   0.5610   0.5469
 K60  C15   C  CH3   0  -0.656  -8.3844  -0.7351  -1.3626
 K60  C16   C  CH2   0  -0.365  -4.0603   0.6304  -0.0153
 K60  C17   C  CH1   0   0.053  -2.8929   0.8641  -0.9742
 K60  O18   O  OH1   0  -0.657  -3.3162   1.1117  -2.2941
 K60  C19   C  CH1   0  -0.106  -1.9347   1.9371  -0.4456
 K60  C32   C  CH2   0  -0.561  -2.5556   3.3355  -0.3325
 K60  C38   C  CR6   0   0.159  -1.6054   4.3052   0.3102
 K60  C33   C  CR16  0  -0.310  -0.7966   5.1379  -0.4577
 K60  C34   C  CR16  0  -0.238   0.1142   5.9970   0.1437
 K60  C35   C  CR16  0  -0.272   0.2265   6.0362   1.5267
 K60  C36   C  CR16  0  -0.241  -0.5782   5.2113   2.3031
 K60  C37   C  CR16  0  -0.299  -1.4842   4.3531   1.6972
 K60  N20   N  NH1   0  -0.632  -0.7527   1.9808  -1.2772
 K60  C21   C  C     0   0.576   0.4841   1.7423  -0.8293
 K60  O22   O  O     0  -0.461   0.7763   1.4572   0.3186
 K60  C29   C  CR15  0  -0.150   1.5633   1.7898  -1.9074
 K60  O28   O  O     0  -0.450   2.7223   2.3815  -1.3456
 K60  C26   C  CR5   0   0.707   3.5839   1.4334  -0.9513
 K60  O27   O  O     0  -0.458   4.5699   1.6927  -0.3146
 K60  C25   C  CH2   0  -0.329   2.0169   0.3782  -2.2892
 K60  N24   N  NR5   0  -0.615   3.1602   0.2212  -1.4145
 K60  C43   C  CR6   0   0.423   3.8270  -0.9964  -1.2570
 K60  C44   C  CR16  0  -0.319   3.6053  -2.0142  -2.1801
 K60  C45   C  CR16  0  -0.231   4.2127  -3.2494  -2.0189
 K60  C40   C  CR16  0  -0.287   5.0485  -3.4923  -0.9441
 K60  C42   C  CR16  0  -0.364   4.6662  -1.2337  -0.1669
 K60  C41   C  CR6   0  -0.180   5.2666  -2.4736  -0.0231
 K60  C46   C  CT    0   1.052   6.1512  -2.7571   1.1518
 K60  F1    F  F     0  -0.314   5.6315  -3.7133   1.9362
 K60  F2    F  F     0  -0.313   7.3580  -3.1950   0.7672
 K60  F3    F  F     0  -0.301   6.3520  -1.6867   1.9246
 K60  H4    H  HCR6  0   0.302  -2.2662  -1.0193   2.5862
 K60  H18   H  HCH2  0   0.247   2.3671  -2.0007   2.2800
 K60  H18A  H  HCH2  0   0.238   2.2237  -0.4302   1.4163
 K60  H7    H  HCR6  0   0.289  -0.2701  -3.1333  -1.4924
 K60  H6    H  HCR6  0   0.289  -2.7290  -3.0213  -1.2174
 K60  H12   H  HCH2  0   0.251  -5.8524   0.1313  -1.7671
 K60  H12A  H  HCH2  0   0.261  -5.8734  -1.6113  -1.7071
 K60  H13   H  HCH1  0   0.226  -7.3245  -1.5596   0.2959
 K60  H14   H  HCH3  0   0.216  -7.3265   1.4812  -0.0392
 K60  H14A  H  HCH3  0   0.236  -8.3650   0.5643   1.0451
 K60  H14B  H  HCH3  0   0.232  -6.6331   0.5980   1.3272
 K60  H15   H  HCH3  0   0.229  -8.3128  -1.6282  -1.9856
 K60  H15A  H  HCH3  0   0.234  -9.3571  -0.7512  -0.8699
 K60  H15B  H  HCH3  0   0.218  -8.3615   0.1354  -2.0222
 K60  H16   H  HCH2  0   0.280  -4.8026   1.4264  -0.1087
 K60  H16A  H  HCH2  0   0.271  -3.7091   0.6946   1.0177
 K60  H17   H  HCH1  0   0.260  -2.3135  -0.0593  -1.0279
 K60  HO18  H  HOH1  0   0.451  -3.9035   1.8754  -2.3087
 K60  H19   H  HCH1  0   0.275  -1.6087   1.6180   0.5468
 K60  H32   H  HCH2  0   0.257  -2.8427   3.6992  -1.3229
 K60  H32A  H  HCH2  0   0.273  -3.4724   3.2737   0.2594
 K60  H33   H  HCR6  0   0.244  -0.8822   5.1201  -1.5379
 K60  H34   H  HCR6  0   0.252   0.7341   6.6374  -0.4706
 K60  H35   H  HCR6  0   0.253   0.9332   6.7071   1.9982
 K60  H36   H  HCR6  0   0.253  -0.5010   5.2384   3.3826
 K60  H37   H  HCR6  0   0.245  -2.1072   3.7129   2.3117
 K60  HN20  H  HNH1  0   0.404  -0.8807   2.2277  -2.2472
 K60  H29   H  HCR5  0   0.310   1.2579   2.3702  -2.7780
 K60  H25   H  HCH2  0   0.286   1.2559  -0.3799  -2.1002
 K60  H25A  H  HCH2  0   0.294   2.3005   0.3252  -3.3427
 K60  H44   H  HCR6  0   0.288   2.9552  -1.8593  -3.0304
 K60  H45   H  HCR6  0   0.274   4.0285  -4.0288  -2.7455
 K60  H40   H  HCR6  0   0.276   5.5163  -4.4618  -0.8332
 K60  H42   H  HCR6  0   0.294   4.8352  -0.4613   0.5664

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
 K60  O10  S8    double    1.456  0.020  1.456
 K60  S8   O9    double    1.459  0.020  1.459
 K60  S8   C5    single    1.768  0.020  1.768
 K60  S8   N11   single    1.644  0.020  1.644
 K60  C5   C4    aromatic  1.402  0.020  1.402
 K60  C5   C6    aromatic  1.386  0.020  1.386
 K60  C4   C3    aromatic  1.370  0.020  1.370
 K60  C3   C2    aromatic  1.389  0.020  1.389
 K60  C3   O29   single    1.348  0.020  1.348
 K60  C2   O19   single    1.342  0.020  1.342
 K60  C2   C7    aromatic  1.375  0.020  1.375
 K60  O19  C18   single    1.424  0.020  1.424
 K60  C18  O29   single    1.423  0.020  1.423
 K60  C7   C6    aromatic  1.396  0.020  1.396
 K60  N11  C12   single    1.463  0.020  1.463
 K60  N11  C16   single    1.457  0.020  1.457
 K60  C12  C13   single    1.529  0.020  1.529
 K60  C13  C14   single    1.524  0.020  1.524
 K60  C13  C15   single    1.525  0.020  1.525
 K60  C16  C17   single    1.529  0.020  1.529
 K60  C17  O18   single    1.408  0.020  1.408
 K60  C17  C19   single    1.533  0.020  1.533
 K60  C19  C32   single    1.534  0.020  1.534
 K60  C19  N20   single    1.446  0.020  1.446
 K60  C32  C38   single    1.502  0.020  1.502
 K60  C38  C33   aromatic  1.392  0.020  1.392
 K60  C38  C37   aromatic  1.393  0.020  1.393
 K60  C33  C34   aromatic  1.389  0.020  1.389
 K60  C34  C35   aromatic  1.388  0.020  1.388
 K60  C35  C36   aromatic  1.390  0.020  1.390
 K60  C36  C37   aromatic  1.387  0.020  1.387
 K60  N20  C21   single    1.337  0.020  1.337
 K60  C21  O22   double    1.218  0.020  1.218
 K60  C21  C29   single    1.526  0.020  1.526
 K60  C29  O28   single    1.417  0.020  1.417
 K60  C29  C25   single    1.531  0.020  1.531
 K60  O28  C26   single    1.340  0.020  1.340
 K60  C26  O27   double    1.202  0.020  1.202
 K60  C26  N24   single    1.365  0.020  1.365
 K60  C25  N24   single    1.448  0.020  1.448
 K60  N24  C43   single    1.397  0.020  1.397
 K60  C43  C44   aromatic  1.392  0.020  1.392
 K60  C43  C42   aromatic  1.396  0.020  1.396
 K60  C44  C45   aromatic  1.386  0.020  1.386
 K60  C45  C40   aromatic  1.383  0.020  1.383
 K60  C40  C41   aromatic  1.391  0.020  1.391
 K60  C42  C41   aromatic  1.385  0.020  1.385
 K60  C41  C46   single    1.498  0.020  1.498
 K60  C46  F1    single    1.341  0.020  1.341
 K60  C46  F2    single    1.340  0.020  1.340
 K60  C46  F3    single    1.335  0.020  1.335
 K60  C4   H4    single    0.930  0.020  1.080
 K60  C18  H18   single    0.970  0.020  1.090
 K60  C18  H18A  single    0.970  0.020  1.090
 K60  C7   H7    single    0.930  0.020  1.080
 K60  C6   H6    single    0.930  0.020  1.080
 K60  C12  H12   single    0.970  0.020  1.090
 K60  C12  H12A  single    0.970  0.020  1.090
 K60  C13  H13   single    0.970  0.020  1.090
 K60  C14  H14   single    0.970  0.020  1.090
 K60  C14  H14A  single    0.970  0.020  1.090
 K60  C14  H14B  single    0.970  0.020  1.090
 K60  C15  H15   single    0.970  0.020  1.090
 K60  C15  H15A  single    0.970  0.020  1.090
 K60  C15  H15B  single    0.970  0.020  1.090
 K60  C16  H16   single    0.970  0.020  1.090
 K60  C16  H16A  single    0.970  0.020  1.090
 K60  C17  H17   single    0.970  0.020  1.090
 K60  O18  HO18  single    0.850  0.020  0.980
 K60  C19  H19   single    0.970  0.020  1.090
 K60  C32  H32   single    0.970  0.020  1.090
 K60  C32  H32A  single    0.970  0.020  1.090
 K60  C33  H33   single    0.930  0.020  1.080
 K60  C34  H34   single    0.930  0.020  1.080
 K60  C35  H35   single    0.930  0.020  1.080
 K60  C36  H36   single    0.930  0.020  1.080
 K60  C37  H37   single    0.930  0.020  1.080
 K60  N20  HN20  single    0.860  0.020  1.020
 K60  C29  H29   single    0.970  0.020  1.090
 K60  C25  H25   single    0.970  0.020  1.090
 K60  C25  H25A  single    0.970  0.020  1.090
 K60  C44  H44   single    0.930  0.020  1.080
 K60  C45  H45   single    0.930  0.020  1.080
 K60  C40  H40   single    0.930  0.020  1.080
 K60  C42  H42   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
 K60  N11   S8   C5    102.76  3.000
 K60  N11   S8   O9    111.52  3.000
 K60  C5    S8   O9    107.31  3.000
 K60  N11   S8   O10   106.55  3.000
 K60  C5    S8   O10   109.46  3.000
 K60  O9    S8   O10   118.16  3.000
 K60  C6    C5   C4    122.53  3.000
 K60  C6    C5   S8    118.19  3.000
 K60  C4    C5   S8    119.20  3.000
 K60  H4    C4   C3    121.69  3.000
 K60  H4    C4   C5    122.38  3.000
 K60  C3    C4   C5    115.93  3.000
 K60  O29   C3   C2    109.44  3.000
 K60  O29   C3   C4    128.51  3.000
 K60  C2    C3   C4    122.03  3.000
 K60  C7    C2   O19   128.34  3.000
 K60  C7    C2   C3    122.12  3.000
 K60  O19   C2   C3    109.53  3.000
 K60  C18   O19  C2    107.09  3.000
 K60  H18A  C18  H18   110.97  3.000
 K60  H18A  C18  O29   109.88  3.000
 K60  H18   C18  O29   109.78  3.000
 K60  H18A  C18  O19   109.70  3.000
 K60  H18   C18  O19   109.60  3.000
 K60  O29   C18  O19   106.83  3.000
 K60  C18   O29  C3    106.90  3.000
 K60  H7    C7   C6    121.11  3.000
 K60  H7    C7   C2    121.92  3.000
 K60  C6    C7   C2    116.97  3.000
 K60  H6    C6   C7    118.87  3.000
 K60  H6    C6   C5    120.71  3.000
 K60  C7    C6   C5    120.41  3.000
 K60  C16   N11  C12   120.35  3.000
 K60  C16   N11  S8    117.63  3.000
 K60  C12   N11  S8    119.23  3.000
 K60  H12A  C12  H12   106.07  3.000
 K60  H12A  C12  C13   109.92  3.000
 K60  H12   C12  C13   109.63  3.000
 K60  H12A  C12  N11   109.17  3.000
 K60  H12   C12  N11   105.56  3.000
 K60  C13   C12  N11   115.97  3.000
 K60  H13   C13  C15   107.94  3.000
 K60  H13   C13  C14   108.24  3.000
 K60  C15   C13  C14   110.91  3.000
 K60  H13   C13  C12   108.26  3.000
 K60  C15   C13  C12   108.56  3.000
 K60  C14   C13  C12   112.79  3.000
 K60  H14B  C14  H14A  107.10  3.000
 K60  H14B  C14  H14   108.17  3.000
 K60  H14A  C14  H14   107.29  3.000
 K60  H14B  C14  C13   112.33  3.000
 K60  H14A  C14  C13   110.44  3.000
 K60  H14   C14  C13   111.28  3.000
 K60  H15B  C15  H15A  107.66  3.000
 K60  H15B  C15  H15   107.82  3.000
 K60  H15A  C15  H15   107.72  3.000
 K60  H15B  C15  C13   110.84  3.000
 K60  H15A  C15  C13   110.97  3.000
 K60  H15   C15  C13   111.66  3.000
 K60  H16A  C16  H16   104.85  3.000
 K60  H16A  C16  C17   109.79  3.000
 K60  H16   C16  C17   110.73  3.000
 K60  H16A  C16  N11   110.49  3.000
 K60  H16   C16  N11   108.51  3.000
 K60  C17   C16  N11   112.22  3.000
 K60  H17   C17  C19   106.11  3.000
 K60  H17   C17  O18   105.21  3.000
 K60  C19   C17  O18   112.84  3.000
 K60  H17   C17  C16   107.87  3.000
 K60  C19   C17  C16   111.60  3.000
 K60  O18   C17  C16   112.66  3.000
 K60  HO18  O18  C17   109.68  3.000
 K60  H19   C19  N20   106.70  3.000
 K60  H19   C19  C32   108.67  3.000
 K60  N20   C19  C32   110.22  3.000
 K60  H19   C19  C17   107.19  3.000
 K60  N20   C19  C17   109.51  3.000
 K60  C32   C19  C17   114.24  3.000
 K60  H32A  C32  H32   106.80  3.000
 K60  H32A  C32  C38   109.59  3.000
 K60  H32   C32  C38   109.81  3.000
 K60  H32A  C32  C19   109.14  3.000
 K60  H32   C32  C19   110.04  3.000
 K60  C38   C32  C19   111.35  3.000
 K60  C37   C38  C33   118.56  3.000
 K60  C37   C38  C32   120.22  3.000
 K60  C33   C38  C32   121.19  3.000
 K60  H33   C33  C34   119.57  3.000
 K60  H33   C33  C38   119.61  3.000
 K60  C34   C33  C38   120.81  3.000
 K60  H34   C34  C35   120.16  3.000
 K60  H34   C34  C33   119.72  3.000
 K60  C35   C34  C33   120.13  3.000
 K60  H35   C35  C36   120.17  3.000
 K60  H35   C35  C34   120.29  3.000
 K60  C36   C35  C34   119.54  3.000
 K60  H36   C36  C37   119.84  3.000
 K60  H36   C36  C35   120.06  3.000
 K60  C37   C36  C35   120.09  3.000
 K60  H37   C37  C36   119.54  3.000
 K60  H37   C37  C38   119.60  3.000
 K60  C36   C37  C38   120.87  3.000
 K60  HN20  N20  C21   118.89  3.000
 K60  HN20  N20  C19   117.16  3.000
 K60  C21   N20  C19   123.94  3.000
 K60  C29   C21  O22   120.22  3.000
 K60  C29   C21  N20   114.33  3.000
 K60  O22   C21  N20   125.40  3.000
 K60  H29   C29  C25   112.01  3.000
 K60  H29   C29  O28   108.87  3.000
 K60  C25   C29  O28   103.98  3.000
 K60  H29   C29  C21   112.50  3.000
 K60  C25   C29  C21   110.91  3.000
 K60  O28   C29  C21   108.13  3.000
 K60  C26   O28  C29   110.30  3.000
 K60  N24   C26  O27   128.75  3.000
 K60  N24   C26  O28   109.19  3.000
 K60  O27   C26  O28   122.04  3.000
 K60  H25A  C25  H25   108.34  3.000
 K60  H25A  C25  N24   111.86  3.000
 K60  H25   C25  N24   111.77  3.000
 K60  H25A  C25  C29   111.23  3.000
 K60  H25   C25  C29   113.01  3.000
 K60  N24   C25  C29   100.56  3.000
 K60  C43   N24  C25   122.64  3.000
 K60  C43   N24  C26   125.98  3.000
 K60  C25   N24  C26   110.72  3.000
 K60  C42   C43  C44   119.29  3.000
 K60  C42   C43  N24   121.54  3.000
 K60  C44   C43  N24   119.11  3.000
 K60  H44   C44  C45   118.86  3.000
 K60  H44   C44  C43   120.83  3.000
 K60  C45   C44  C43   120.32  3.000
 K60  H45   C45  C40   119.90  3.000
 K60  H45   C45  C44   119.31  3.000
 K60  C40   C45  C44   120.79  3.000
 K60  H40   C40  C41   121.37  3.000
 K60  H40   C40  C45   119.89  3.000
 K60  C41   C40  C45   118.74  3.000
 K60  H42   C42  C41   120.18  3.000
 K60  H42   C42  C43   120.23  3.000
 K60  C41   C42  C43   119.59  3.000
 K60  C46   C41  C42   120.46  3.000
 K60  C46   C41  C40   118.26  3.000
 K60  C42   C41  C40   121.27  3.000
 K60  F3    C46  F2    107.01  3.000
 K60  F3    C46  F1    106.93  3.000
 K60  F2    C46  F1    106.48  3.000
 K60  F3    C46  C41   113.02  3.000
 K60  F2    C46  C41   111.63  3.000
 K60  F1    C46  C41   111.40  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
 K60  CONST_01  C2    C3   C4   C5      0.00   0.0  0
 K60  CONST_02  C2    C7   C6   C5      0.00   0.0  0
 K60  CONST_03  C7    C6   C5   C4      0.00   0.0  0
 K60  CONST_04  C7    C2   C3   C4      0.00   0.0  0
 K60  CONST_05  C6    C5   C4   C3      0.00   0.0  0
 K60  CONST_06  C6    C7   C2   C3      0.00   0.0  0
 K60  CONST_07  C35   C34  C33  C38     0.00   0.0  0
 K60  CONST_08  C35   C36  C37  C38     0.00   0.0  0
 K60  CONST_09  C36   C37  C38  C33     0.00   0.0  0
 K60  CONST_10  C36   C35  C34  C33     0.00   0.0  0
 K60  CONST_11  C37   C38  C33  C34     0.00   0.0  0
 K60  CONST_12  C37   C36  C35  C34     0.00   0.0  0
 K60  CONST_13  C40   C45  C44  C43     0.00   0.0  0
 K60  CONST_14  C40   C41  C42  C43     0.00   0.0  0
 K60  CONST_15  C41   C42  C43  C44     0.00   0.0  0
 K60  CONST_16  C41   C40  C45  C44     0.00   0.0  0
 K60  CONST_17  C42   C43  C44  C45     0.00   0.0  0
 K60  CONST_18  C42   C41  C40  C45     0.00   0.0  0
 K60  CONST_19  C45   C44  C43  N24   180.00   0.0  0
 K60  CONST_20  C41   C42  C43  N24   180.00   0.0  0
 K60  CONST_21  C3    C4   C5   S8    180.00   0.0  0
 K60  CONST_22  C7    C6   C5   S8    180.00   0.0  0
 K60  CONST_23  C34   C33  C38  C32   180.00   0.0  0
 K60  CONST_24  C36   C37  C38  C32   180.00   0.0  0
 K60  CONST_25  C46   C41  C42  C43   180.00   0.0  0
 K60  CONST_26  C46   C41  C40  C45   180.00   0.0  0
 K60  CONST_27  H7    C7   C6   C5    180.00   0.0  0
 K60  CONST_28  H6    C6   C5   C4    180.00   0.0  0
 K60  CONST_29  H4    C4   C3   C2    180.00   0.0  0
 K60  CONST_30  H34   C34  C33  C38   180.00   0.0  0
 K60  CONST_31  H36   C36  C37  C38   180.00   0.0  0
 K60  CONST_32  H37   C37  C38  C33   180.00   0.0  0
 K60  CONST_33  H35   C35  C34  C33   180.00   0.0  0
 K60  CONST_34  H33   C33  C34  C35   180.00   0.0  0
 K60  CONST_35  H44   C44  C43  N24     0.00   0.0  0
 K60  CONST_36  H42   C42  C43  N24     0.00   0.0  0
 K60  CONST_37  H45   C45  C44  C43   180.00   0.0  0
 K60  CONST_38  H40   C40  C45  C44   180.00   0.0  0
 K60  CONST_39  C29   C21  N20  C19   180.00   0.0  0
 K60  CONST_40  HN20  N20  C21  C29     0.00   0.0  0
 K60  CONST_41  O22   C21  N20  C19     0.00   0.0  0
 K60  Var_01    O19   C18  O29  C3     -4.63  30.0  1
 K60  Var_02    O29   C18  O19  C2      4.23  30.0  1
 K60  Var_03    C7    C2   O19  C18   178.71  30.0  1
 K60  Var_04    N24   C26  O28  C29     9.71  30.0  1
 K60  Var_05    C26   N24  C25  C29   -17.66  30.0  1
 K60  Var_06    C25   N24  C26  O28     6.20  30.0  1
 K60  Var_07    C44   C43  N24  C26  -154.48  30.0  2
 K60  Var_08    C4    C5   S8   O10  -145.46  30.0  2
 K60  Var_09    C33   C38  C32  C19    95.84  30.0  2
 K60  Var_10    F1    C46  C41  C40   -63.30  30.0  2
 K60  Var_11    C12   N11  S8   C5    142.06  30.0  3
 K60  Var_12    C13   C12  N11  S8     65.57  30.0  3
 K60  Var_13    C17   C16  N11  S8    102.88  30.0  3
 K60  Var_14    C14   C13  C12  N11    55.95  30.0  3
 K60  Var_15    H14   C14  C13  C12    59.95  30.0  3
 K60  Var_16    H15   C15  C13  C12    57.18  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
 K60  chir_01  C17  C16  O18  C19  negativ
 K60  chir_02  C19  N20  C32  C17  negativ
 K60  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
 K60  plan-1  C32   0.020
 K60  plan-1  C38   0.020
 K60  plan-1  C33   0.020
 K60  plan-1  C34   0.020
 K60  plan-1  C35   0.020
 K60  plan-1  C36   0.020
 K60  plan-1  C37   0.020
 K60  plan-1  H33   0.020
 K60  plan-1  H34   0.020
 K60  plan-1  H35   0.020
 K60  plan-1  H36   0.020
 K60  plan-1  H37   0.020
 K60  plan-2  S8    0.020
 K60  plan-2  C5    0.020
 K60  plan-2  C4    0.020
 K60  plan-2  C3    0.020
 K60  plan-2  C2    0.020
 K60  plan-2  O19   0.020
 K60  plan-2  O29   0.020
 K60  plan-2  C7    0.020
 K60  plan-2  C6    0.020
 K60  plan-2  H4    0.020
 K60  plan-2  H7    0.020
 K60  plan-2  H6    0.020
 K60  plan-3  N24   0.020
 K60  plan-3  C43   0.020
 K60  plan-3  C44   0.020
 K60  plan-3  C45   0.020
 K60  plan-3  C40   0.020
 K60  plan-3  C42   0.020
 K60  plan-3  C41   0.020
 K60  plan-3  C46   0.020
 K60  plan-3  H44   0.020
 K60  plan-3  H45   0.020
 K60  plan-3  H40   0.020
 K60  plan-3  H42   0.020
 K60  plan-4  C19   0.020
 K60  plan-4  N20   0.020
 K60  plan-4  C21   0.020
 K60  plan-4  O22   0.020
 K60  plan-4  C29   0.020
 K60  plan-4  HN20  0.020
 K60  plan-5  C26   0.020
 K60  plan-5  C25   0.020
 K60  plan-5  N24   0.020
 K60  plan-5  C43   0.020
 K60  plan-6  O28   0.020
 K60  plan-6  C26   0.020
 K60  plan-6  O27   0.020
 K60  plan-6  N24   0.020

