# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 23:56:33 2022
#   Inital geometry file: a 169 line input string
#   Ligand name: ~{tert}-butyl (3~{S})-3-[[2-[1-(phenylsulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N1CCC[C@@H](CNCCOc2cccc3n(ccc23)[S](=O)(=O)c4ccccc4)C1
#
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
 S8K  S8K  "~{tert}-butyl (3~{S})-3-[[2-[1-(phenylsulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate"  ligand  71  36  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S8K
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
 S8K  C10  C  CH2   0  -0.497  24.4737  40.9317  42.7085
 S8K  C13  C  CH2   0  -0.262  22.2124  42.7259  40.3238
 S8K  C15  C  CH2   0  -0.286  20.2863  43.1934  38.9288
 S8K  C20  C  CR15  0  -0.374  16.8558  40.1396  41.0324
 S8K  C21  C  CR15  0  -0.033  15.8520  39.4156  41.5718
 S8K  C24  C  CR16  0  -0.314  14.0023  42.1483  40.0335
 S8K  C26  C  CR16  0  -0.407  15.9662  43.3200  39.1760
 S8K  C01  C  CH3   0  -0.672  20.2639  36.4499  40.9351
 S8K  C02  C  CT    0   0.199  21.4926  36.9882  40.2111
 S8K  C03  C  CH3   0  -0.671  21.1623  37.4451  38.7952
 S8K  C04  C  CH3   0  -0.657  22.5714  35.9125  40.1645
 S8K  C06  C  C     0   0.776  21.5216  39.2036  41.2434
 S8K  C09  C  CH2   0  -0.252  23.7129  39.6788  42.2854
 S8K  C11  C  CH2   0  -0.436  24.1778  42.0805  41.7528
 S8K  C12  C  CH1   0  -0.240  22.6777  42.4426  41.7487
 S8K  C16  C  CH2   0  -0.206  18.7946  43.4394  38.9248
 S8K  C18  C  CR6   0   0.325  16.8203  42.3508  39.6787
 S8K  C19  C  CR56  0  -0.053  16.2620  41.2704  40.3792
 S8K  C23  C  CR56  0   0.389  14.8736  41.1864  40.5435
 S8K  C25  C  CR16  0  -0.257  14.5819  43.2047  39.3591
 S8K  C30  C  CR6   0  -0.185  13.2510  40.8515  43.4338
 S8K  C31  C  CR16  0  -0.228  14.0461  40.5858  44.5430
 S8K  C32  C  CR16  0  -0.239  14.1022  41.5224  45.5619
 S8K  C33  C  CR16  0  -0.231  13.3708  42.7004  45.4689
 S8K  C34  C  CR16  0  -0.239  12.5761  42.9471  44.3582
 S8K  C35  C  CR16  0  -0.235  12.5084  42.0198  43.3288
 S8K  C36  C  CH2   0  -0.316  21.8642  41.3198  42.3925
 S8K  N08  N  NT    0  -0.493  22.3344  40.0230  41.9443
 S8K  N14  N  NH1   0  -0.595  20.8261  43.1405  40.2698
 S8K  N22  N  NR5   0  -0.730  14.6306  40.0183  41.2652
 S8K  O05  O  O2    0  -0.500  22.1271  38.0487  40.9705
 S8K  O07  O  O     0  -0.528  20.3836  39.4834  40.9083
 S8K  O17  O  O2    0  -0.455  18.1549  42.3464  39.5641
 S8K  O28  O  OS    0  -0.615  13.3953  38.3441  42.6465
 S8K  O29  O  OS    0  -0.614  12.1092  39.9787  41.2358
 S8K  S27  S  S     0   1.385  13.2172  39.6789  42.1158
 S8K  H1   H  HCH2  0   0.251  25.5393  40.6965  42.7107
 S8K  H2   H  HCH2  0   0.233  24.2218  41.2138  43.7337
 S8K  H3   H  HCH2  0   0.218  22.3154  41.8072  39.7357
 S8K  H4   H  HCH2  0   0.207  22.8979  43.4554  39.8632
 S8K  H5   H  HCH2  0   0.231  20.4916  42.2399  38.4342
 S8K  H6   H  HCH2  0   0.207  20.7447  43.9699  38.2973
 S8K  H7   H  HCR5  0   0.276  17.9038  39.8915  41.0822
 S8K  H8   H  HCR5  0   0.308  15.8868  38.5009  42.1393
 S8K  H9   H  HCR6  0   0.273  12.9302  42.0845  40.1365
 S8K  H10  H  HCR6  0   0.279  16.3451  44.1750  38.6331
 S8K  H11  H  HCH3  0   0.233  20.5051  36.1814  41.9650
 S8K  H12  H  HCH3  0   0.245  19.4391  37.1584  40.9437
 S8K  H13  H  HCH3  0   0.233  19.9232  35.5452  40.4303
 S8K  H14  H  HCH3  0   0.233  22.0365  37.8864  38.3139
 S8K  H15  H  HCH3  0   0.233  20.8624  36.5803  38.2018
 S8K  H16  H  HCH3  0   0.244  20.3469  38.1641  38.7675
 S8K  H17  H  HCH3  0   0.235  22.8466  35.5834  41.1677
 S8K  H18  H  HCH3  0   0.229  22.2065  35.0442  39.6164
 S8K  H19  H  HCH3  0   0.235  23.4700  36.2721  39.6608
 S8K  H20  H  HCH2  0   0.234  23.7453  38.9268  43.0800
 S8K  H21  H  HCH2  0   0.236  24.2098  39.2507  41.4136
 S8K  H22  H  HCH2  0   0.222  24.4860  41.7772  40.7462
 S8K  H23  H  HCH2  0   0.242  24.7814  42.9535  42.0051
 S8K  H24  H  HCH1  0   0.232  22.5219  43.3425  42.3537
 S8K  H25  H  HCH2  0   0.233  18.4478  43.5375  37.8905
 S8K  H26  H  HCH2  0   0.227  18.5560  44.3760  39.4432
 S8K  H27  H  HCR6  0   0.260  13.9438  43.9756  38.9472
 S8K  H28  H  HCR6  0   0.289  14.6119  39.6668  44.6206
 S8K  H29  H  HCR6  0   0.276  14.7151  41.3283  46.4315
 S8K  H30  H  HCR6  0   0.275  13.4190  43.4271  46.2690
 S8K  H31  H  HCR6  0   0.276  12.0023  43.8613  44.2910
 S8K  H32  H  HCR6  0   0.291  11.8800  42.2116  42.4704
 S8K  H33  H  HCH2  0   0.246  21.9434  41.3726  43.4819
 S8K  H34  H  HCH2  0   0.263  20.8129  41.4301  42.1454
 S8K  H35  H  HNH1  0   0.340  20.7273  44.0481  40.7102

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
 S8K  C16  O17  single    1.419  0.020  1.419
 S8K  C16  C15  single    1.512  0.020  1.512
 S8K  O17  C18  single    1.340  0.020  1.340
 S8K  C26  C18  aromatic  1.386  0.020  1.386
 S8K  C26  C25  aromatic  1.401  0.020  1.401
 S8K  C15  N14  single    1.447  0.020  1.447
 S8K  C03  C02  single    1.524  0.020  1.524
 S8K  C18  C19  aromatic  1.403  0.020  1.403
 S8K  C25  C24  aromatic  1.381  0.020  1.381
 S8K  N14  C13  single    1.448  0.020  1.448
 S8K  C19  C23  aromatic  1.401  0.020  1.401
 S8K  C19  C20  aromatic  1.435  0.020  1.435
 S8K  C24  C23  aromatic  1.394  0.020  1.394
 S8K  C02  C01  single    1.524  0.020  1.524
 S8K  C02  C04  single    1.524  0.020  1.524
 S8K  C02  O05  single    1.451  0.020  1.451
 S8K  C13  C12  single    1.525  0.020  1.525
 S8K  C23  N22  aromatic  1.394  0.020  1.394
 S8K  C20  C21  aromatic  1.350  0.020  1.350
 S8K  O07  C06  double    1.219  0.020  1.219
 S8K  O05  C06  single    1.332  0.020  1.332
 S8K  C21  N22  aromatic  1.396  0.020  1.396
 S8K  N22  S27  single    1.684  0.020  1.684
 S8K  C06  N08  single    1.350  0.020  1.350
 S8K  O29  S27  double    1.446  0.020  1.446
 S8K  C12  C11  single    1.543  0.020  1.543
 S8K  C12  C36  single    1.529  0.020  1.529
 S8K  C11  C10  single    1.523  0.020  1.523
 S8K  S27  O28  double    1.447  0.020  1.447
 S8K  S27  C30  single    1.764  0.020  1.764
 S8K  C36  N08  single    1.450  0.020  1.450
 S8K  N08  C09  single    1.461  0.020  1.461
 S8K  C09  C10  single    1.526  0.020  1.526
 S8K  C35  C30  aromatic  1.388  0.020  1.388
 S8K  C35  C34  aromatic  1.387  0.020  1.387
 S8K  C30  C31  aromatic  1.390  0.020  1.390
 S8K  C34  C33  aromatic  1.388  0.020  1.388
 S8K  C31  C32  aromatic  1.385  0.020  1.385
 S8K  C33  C32  aromatic  1.390  0.020  1.390
 S8K  C10  H1   single    0.970  0.020  1.090
 S8K  C10  H2   single    0.970  0.020  1.090
 S8K  C13  H3   single    0.970  0.020  1.090
 S8K  C13  H4   single    0.970  0.020  1.090
 S8K  C15  H5   single    0.970  0.020  1.090
 S8K  C15  H6   single    0.970  0.020  1.090
 S8K  C20  H7   single    0.930  0.020  1.080
 S8K  C21  H8   single    0.930  0.020  1.080
 S8K  C24  H9   single    0.930  0.020  1.080
 S8K  C26  H10  single    0.930  0.020  1.080
 S8K  C01  H11  single    0.970  0.020  1.090
 S8K  C01  H12  single    0.970  0.020  1.090
 S8K  C01  H13  single    0.970  0.020  1.090
 S8K  C03  H14  single    0.970  0.020  1.090
 S8K  C03  H15  single    0.970  0.020  1.090
 S8K  C03  H16  single    0.970  0.020  1.090
 S8K  C04  H17  single    0.970  0.020  1.090
 S8K  C04  H18  single    0.970  0.020  1.090
 S8K  C04  H19  single    0.970  0.020  1.090
 S8K  C09  H20  single    0.970  0.020  1.090
 S8K  C09  H21  single    0.970  0.020  1.090
 S8K  C11  H22  single    0.970  0.020  1.090
 S8K  C11  H23  single    0.970  0.020  1.090
 S8K  C12  H24  single    0.970  0.020  1.090
 S8K  C16  H25  single    0.970  0.020  1.090
 S8K  C16  H26  single    0.970  0.020  1.090
 S8K  C25  H27  single    0.930  0.020  1.080
 S8K  C31  H28  single    0.930  0.020  1.080
 S8K  C32  H29  single    0.930  0.020  1.080
 S8K  C33  H30  single    0.930  0.020  1.080
 S8K  C34  H31  single    0.930  0.020  1.080
 S8K  C35  H32  single    0.930  0.020  1.080
 S8K  C36  H33  single    0.970  0.020  1.090
 S8K  C36  H34  single    0.970  0.020  1.090
 S8K  N14  H35  single    0.890  0.020  1.040

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
 S8K  H2   C10  H1   106.19  3.000
 S8K  H2   C10  C11  110.43  3.000
 S8K  H1   C10  C11  110.70  3.000
 S8K  H2   C10  C09  110.93  3.000
 S8K  H1   C10  C09  108.09  3.000
 S8K  C11  C10  C09  110.39  3.000
 S8K  H4   C13  H3   105.80  3.000
 S8K  H4   C13  N14  112.98  3.000
 S8K  H3   C13  N14  108.06  3.000
 S8K  H4   C13  C12  108.88  3.000
 S8K  H3   C13  C12  108.48  3.000
 S8K  N14  C13  C12  112.34  3.000
 S8K  H6   C15  H5   106.10  3.000
 S8K  H6   C15  N14  113.71  3.000
 S8K  H5   C15  N14  108.50  3.000
 S8K  H6   C15  C16  107.14  3.000
 S8K  H5   C15  C16  109.02  3.000
 S8K  N14  C15  C16  112.13  3.000
 S8K  H7   C20  C19  127.21  3.000
 S8K  H7   C20  C21  125.51  3.000
 S8K  C19  C20  C21  107.27  3.000
 S8K  H8   C21  N22  120.71  3.000
 S8K  H8   C21  C20  129.94  3.000
 S8K  N22  C21  C20  109.34  3.000
 S8K  H9   C24  C25  120.59  3.000
 S8K  H9   C24  C23  123.04  3.000
 S8K  C25  C24  C23  116.37  3.000
 S8K  H10  C26  C25  118.49  3.000
 S8K  H10  C26  C18  121.26  3.000
 S8K  C25  C26  C18  120.25  3.000
 S8K  H13  C01  H12  107.89  3.000
 S8K  H13  C01  H11  107.57  3.000
 S8K  H12  C01  H11  108.69  3.000
 S8K  H13  C01  C02  108.96  3.000
 S8K  H12  C01  C02  112.65  3.000
 S8K  H11  C01  C02  110.91  3.000
 S8K  O05  C02  C04  102.85  3.000
 S8K  O05  C02  C03  111.23  3.000
 S8K  C04  C02  C03  109.67  3.000
 S8K  O05  C02  C01  111.23  3.000
 S8K  C04  C02  C01  109.62  3.000
 S8K  C03  C02  C01  111.87  3.000
 S8K  H16  C03  H15  107.71  3.000
 S8K  H16  C03  H14  108.79  3.000
 S8K  H15  C03  H14  107.51  3.000
 S8K  H16  C03  C02  112.61  3.000
 S8K  H15  C03  C02  109.10  3.000
 S8K  H14  C03  C02  110.94  3.000
 S8K  H19  C04  H18  107.83  3.000
 S8K  H19  C04  H17  108.43  3.000
 S8K  H18  C04  H17  107.86  3.000
 S8K  H19  C04  C02  111.37  3.000
 S8K  H18  C04  C02  109.92  3.000
 S8K  H17  C04  C02  111.30  3.000
 S8K  O07  C06  O05  124.55  3.000
 S8K  O05  C06  N08  111.03  3.000
 S8K  O07  C06  N08  124.43  3.000
 S8K  H21  C09  H20  107.28  3.000
 S8K  H21  C09  N08  109.61  3.000
 S8K  H20  C09  N08  111.06  3.000
 S8K  H21  C09  C10  108.46  3.000
 S8K  H20  C09  C10  110.37  3.000
 S8K  N08  C09  C10  109.98  3.000
 S8K  H23  C11  H22  106.16  3.000
 S8K  H23  C11  C12  110.53  3.000
 S8K  H22  C11  C12  109.63  3.000
 S8K  H23  C11  C10  110.54  3.000
 S8K  H22  C11  C10  108.24  3.000
 S8K  C12  C11  C10  111.56  3.000
 S8K  H24  C12  C36  107.16  3.000
 S8K  H24  C12  C11  109.24  3.000
 S8K  C36  C12  C11  110.11  3.000
 S8K  H24  C12  C13  108.66  3.000
 S8K  C36  C12  C13  111.56  3.000
 S8K  C11  C12  C13  110.04  3.000
 S8K  H26  C16  H25  107.52  3.000
 S8K  H26  C16  O17  110.29  3.000
 S8K  H25  C16  O17  110.60  3.000
 S8K  H26  C16  C15  110.63  3.000
 S8K  H25  C16  C15  109.24  3.000
 S8K  O17  C16  C15  108.56  3.000
 S8K  O17  C18  C19  115.88  3.000
 S8K  C19  C18  C26  118.31  3.000
 S8K  O17  C18  C26  125.81  3.000
 S8K  C23  C19  C18  119.94  3.000
 S8K  C23  C19  C20  108.04  3.000
 S8K  C18  C19  C20  132.02  3.000
 S8K  N22  C23  C19  106.48  3.000
 S8K  N22  C23  C24  131.16  3.000
 S8K  C19  C23  C24  122.35  3.000
 S8K  H27  C25  C26  118.30  3.000
 S8K  H27  C25  C24  118.91  3.000
 S8K  C26  C25  C24  122.78  3.000
 S8K  S27  C30  C35  119.51  3.000
 S8K  C35  C30  C31  121.81  3.000
 S8K  S27  C30  C31  118.68  3.000
 S8K  H28  C31  C32  120.03  3.000
 S8K  H28  C31  C30  121.23  3.000
 S8K  C32  C31  C30  118.74  3.000
 S8K  H29  C32  C33  120.28  3.000
 S8K  H29  C32  C31  119.54  3.000
 S8K  C33  C32  C31  120.17  3.000
 S8K  H30  C33  C34  119.87  3.000
 S8K  H30  C33  C32  119.76  3.000
 S8K  C34  C33  C32  120.37  3.000
 S8K  H31  C34  C35  119.54  3.000
 S8K  H31  C34  C33  120.25  3.000
 S8K  C35  C34  C33  120.20  3.000
 S8K  H32  C35  C34  119.94  3.000
 S8K  H32  C35  C30  121.35  3.000
 S8K  C34  C35  C30  118.71  3.000
 S8K  H34  C36  H33  106.98  3.000
 S8K  H34  C36  N08  109.54  3.000
 S8K  H33  C36  N08  109.12  3.000
 S8K  H34  C36  C12  110.17  3.000
 S8K  H33  C36  C12  110.21  3.000
 S8K  N08  C36  C12  110.73  3.000
 S8K  C36  N08  C09  116.38  3.000
 S8K  C09  N08  C06  123.10  3.000
 S8K  C36  N08  C06  120.52  3.000
 S8K  H35  N14  C15  109.49  3.000
 S8K  H35  N14  C13  109.48  3.000
 S8K  C15  N14  C13  113.73  3.000
 S8K  S27  N22  C23  125.21  3.000
 S8K  S27  N22  C21  122.43  3.000
 S8K  C23  N22  C21  108.83  3.000
 S8K  C06  O05  C02  122.83  3.000
 S8K  C18  O17  C16  119.03  3.000
 S8K  O29  S27  O28  120.57  3.000
 S8K  O28  S27  N22  105.53  3.000
 S8K  O29  S27  N22  107.08  3.000
 S8K  O28  S27  C30  109.67  3.000
 S8K  O29  S27  C30  109.35  3.000
 S8K  N22  S27  C30  103.14  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
 S8K  CONST_01  C26  C18  C19  C20   180.00   0.0  0
 S8K  CONST_02  C24  C23  C19  C20   180.00   0.0  0
 S8K  CONST_03  N22  C23  C19  C20     0.00   0.0  0
 S8K  CONST_04  C23  N22  C21  C20     0.00   0.0  0
 S8K  CONST_05  C18  C19  C20  C21   180.00   0.0  0
 S8K  CONST_06  C23  C19  C20  C21     0.00   0.0  0
 S8K  CONST_07  C19  C23  N22  C21     0.00   0.0  0
 S8K  CONST_08  C24  C23  N22  C21   180.00   0.0  0
 S8K  CONST_09  C18  C26  C25  C24     0.00   0.0  0
 S8K  CONST_10  C18  C19  C23  C24     0.00   0.0  0
 S8K  CONST_11  C23  C19  C18  C26     0.00   0.0  0
 S8K  CONST_12  C23  C24  C25  C26     0.00   0.0  0
 S8K  CONST_13  N22  C23  C19  C18   180.00   0.0  0
 S8K  CONST_14  C25  C26  C18  C19     0.00   0.0  0
 S8K  CONST_15  C25  C24  C23  C19     0.00   0.0  0
 S8K  CONST_16  N22  C21  C20  C19     0.00   0.0  0
 S8K  CONST_17  N22  C23  C24  C25   180.00   0.0  0
 S8K  CONST_18  C33  C34  C35  C30     0.00   0.0  0
 S8K  CONST_19  C33  C32  C31  C30     0.00   0.0  0
 S8K  CONST_20  C34  C35  C30  C31     0.00   0.0  0
 S8K  CONST_21  C34  C33  C32  C31     0.00   0.0  0
 S8K  CONST_22  C35  C30  C31  C32     0.00   0.0  0
 S8K  CONST_23  C35  C34  C33  C32     0.00   0.0  0
 S8K  CONST_24  O17  C18  C19  C20     0.00   0.0  0
 S8K  CONST_28  O17  C18  C19  C23   180.00   0.0  0
 S8K  CONST_29  O17  C18  C26  C25   180.00   0.0  0
 S8K  CONST_30  S27  C30  C31  C32   180.00   0.0  0
 S8K  CONST_31  S27  C30  C35  C34   180.00   0.0  0
 S8K  CONST_32  H10  C26  C25  C24   180.00   0.0  0
 S8K  CONST_33  H9   C24  C25  C26   180.00   0.0  0
 S8K  CONST_34  H27  C25  C26  C18   180.00   0.0  0
 S8K  CONST_35  H7   C20  C19  C18     0.00   0.0  0
 S8K  CONST_36  H10  C26  C18  C19   180.00   0.0  0
 S8K  CONST_37  H9   C24  C23  C19   180.00   0.0  0
 S8K  CONST_38  H8   C21  C20  C19   180.00   0.0  0
 S8K  CONST_39  H7   C20  C19  C23   180.00   0.0  0
 S8K  CONST_40  H27  C25  C24  C23   180.00   0.0  0
 S8K  CONST_41  H8   C21  N22  C23   180.00   0.0  0
 S8K  CONST_42  H31  C34  C35  C30   180.00   0.0  0
 S8K  CONST_43  H29  C32  C31  C30   180.00   0.0  0
 S8K  CONST_44  H32  C35  C30  C31   180.00   0.0  0
 S8K  CONST_45  H30  C33  C32  C31   180.00   0.0  0
 S8K  CONST_46  H31  C34  C33  C32   180.00   0.0  0
 S8K  CONST_47  H32  C35  C34  C33   180.00   0.0  0
 S8K  CONST_48  H28  C31  C32  C33   180.00   0.0  0
 S8K  CONST_49  H29  C32  C33  C34   180.00   0.0  0
 S8K  CONST_50  H28  C31  C30  C35   180.00   0.0  0
 S8K  CONST_51  H30  C33  C34  C35   180.00   0.0  0
 S8K  CONST_52  H9   C24  C23  N22     0.00   0.0  0
 S8K  CONST_53  H7   C20  C21  N22   180.00   0.0  0
 S8K  Var_01    C36  N08  C09  C10   -15.80  30.0  1
 S8K  Var_02    C12  C36  N08  C09    62.41  30.0  1
 S8K  Var_03    C12  C11  C10  C09    61.13  30.0  1
 S8K  Var_04    N08  C09  C10  C11   -44.67  30.0  1
 S8K  Var_05    C06  N08  C09  C10   163.75  30.0  1
 S8K  Var_06    C30  S27  N22  C21    88.90  30.0  2
 S8K  Var_07    C12  C36  N08  C06  -117.15  30.0  1
 S8K  Var_08    C30  S27  N22  C23   -67.50  30.0  2
 S8K  Var_09    N22  S27  C30  C31   -80.05  30.0  2
 S8K  Var_10    N22  S27  C30  C35    98.76  30.0  2
 S8K  Var_11    H33  C36  N08  C09   -59.07  30.0  1
 S8K  Var_12    H34  C36  N08  C09  -175.88  30.0  1
 S8K  Var_13    H22  C11  C10  C09   -59.57  30.0  1
 S8K  Var_14    H23  C11  C10  C09  -175.45  30.0  1
 S8K  Var_15    H20  C09  C10  C11  -167.55  30.0  1
 S8K  Var_16    H21  C09  C10  C11    75.19  30.0  1
 S8K  Var_17    H1   C10  C11  C12  -179.22  30.0  1
 S8K  Var_18    H2   C10  C11  C12   -61.91  30.0  1
 S8K  Var_19    H20  C09  N08  C36   106.68  30.0  1
 S8K  Var_20    H21  C09  N08  C36  -134.96  30.0  1
 S8K  Var_21    H1   C10  C09  N08  -165.88  30.0  1
 S8K  Var_22    H2   C10  C09  N08    78.07  30.0  1
 S8K  Var_23    O29  S27  N22  C21  -155.78  30.0  2
 S8K  Var_24    O28  S27  N22  C21   -26.16  30.0  2
 S8K  Var_25    C16  O17  C18  C26     2.71  30.0  2
 S8K  Var_26    O07  C06  N08  C09  -177.50  30.0  2
 S8K  Var_27    O05  C06  N08  C09     2.67  30.0  2
 S8K  Var_28    C19  C18  O17  C16  -177.01  30.0  2
 S8K  Var_29    O29  S27  N22  C23    47.82  30.0  2
 S8K  Var_30    O28  S27  N22  C23   177.43  30.0  2
 S8K  Var_31    O29  S27  C30  C31   166.26  30.0  2
 S8K  Var_32    O28  S27  C30  C31    32.00  30.0  2
 S8K  Var_33    O29  S27  C30  C35   -14.92  30.0  2
 S8K  Var_34    O28  S27  C30  C35  -149.19  30.0  2
 S8K  Var_35    O07  C06  N08  C36     2.03  30.0  2
 S8K  Var_36    O05  C06  N08  C36  -177.80  30.0  2
 S8K  Var_37    H33  C36  N08  C06   121.37  30.0  1
 S8K  Var_38    H34  C36  N08  C06     4.56  30.0  1
 S8K  Var_39    H20  C09  N08  C06   -73.78  30.0  1
 S8K  Var_40    H21  C09  N08  C06    44.59  30.0  1
 S8K  Var_41    C18  O17  C16  C15   179.88  30.0  3
 S8K  Var_42    C12  C13  N14  C15  -169.88  30.0  3
 S8K  Var_43    N08  C06  O05  C02  -179.08  30.0  3
 S8K  Var_44    H35  N14  C13  C12    67.30  30.0  2
 S8K  Var_45    H25  C16  O17  C18   -60.28  30.0  1
 S8K  Var_46    H26  C16  O17  C18    58.52  30.0  1
 S8K  Var_47    C16  C15  N14  C13   171.99  30.0  1
 S8K  Var_48    C06  O05  C02  C01   -63.14  30.0  3
 S8K  Var_49    O07  C06  O05  C02     1.09  30.0  3
 S8K  Var_50    C06  O05  C02  C03    62.27  30.0  3
 S8K  Var_51    C06  O05  C02  C04   179.60  30.0  3
 S8K  Var_52    O17  C16  C15  N14   -63.08  30.0  1
 S8K  Var_53    H5   C15  N14  C13    51.52  30.0  1
 S8K  Var_54    H6   C15  N14  C13   -66.28  30.0  1
 S8K  Var_55    H3   C13  N14  C15   -50.24  30.0  3
 S8K  Var_56    H4   C13  N14  C15    66.46  30.0  3
 S8K  Var_57    H14  C03  C02  C01   176.34  30.0  3
 S8K  Var_58    H15  C03  C02  C01   -65.40  30.0  3
 S8K  Var_59    H16  C03  C02  C01    54.13  30.0  3
 S8K  Var_60    H17  C04  C02  C01   -58.24  30.0  3
 S8K  Var_61    H18  C04  C02  C01    61.19  30.0  3
 S8K  Var_62    H19  C04  C02  C01  -179.37  30.0  3
 S8K  Var_63    H11  C01  C02  C03  -176.71  30.0  3
 S8K  Var_64    H12  C01  C02  C03   -54.63  30.0  3
 S8K  Var_65    H13  C01  C02  C03    65.06  30.0  3
 S8K  Var_66    H17  C04  C02  C03   178.57  30.0  3
 S8K  Var_67    H18  C04  C02  C03   -61.99  30.0  3
 S8K  Var_68    H19  C04  C02  C03    57.44  30.0  3
 S8K  Var_69    H14  C03  C02  C04   -61.81  30.0  3
 S8K  Var_70    H15  C03  C02  C04    56.45  30.0  3
 S8K  Var_71    H16  C03  C02  C04   175.98  30.0  3
 S8K  Var_72    H11  C01  C02  C04    61.41  30.0  3
 S8K  Var_73    H12  C01  C02  C04  -176.51  30.0  3
 S8K  Var_74    H13  C01  C02  C04   -56.82  30.0  3
 S8K  Var_75    H35  N14  C15  C16   -65.19  30.0  3
 S8K  Var_76    H25  C16  C15  N14   176.24  30.0  1
 S8K  Var_77    H26  C16  C15  N14    58.07  30.0  1
 S8K  Var_78    H14  C03  C02  O05    51.28  30.0  3
 S8K  Var_79    H15  C03  C02  O05   169.54  30.0  3
 S8K  Var_80    H16  C03  C02  O05   -70.93  30.0  3
 S8K  Var_81    H11  C01  C02  O05   -51.65  30.0  3
 S8K  Var_82    H12  C01  C02  O05    70.43  30.0  3
 S8K  Var_83    H13  C01  C02  O05  -169.88  30.0  3
 S8K  Var_84    H17  C04  C02  O05    60.16  30.0  3
 S8K  Var_85    H18  C04  C02  O05   179.59  30.0  3
 S8K  Var_86    H19  C04  C02  O05   -60.97  30.0  3
 S8K  Var_87    H5   C15  C16  O17    57.08  30.0  3
 S8K  Var_88    H6   C15  C16  O17   171.49  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
 S8K  chir_01  C12  C13  C11  C36  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
 S8K  plan-1  C30  0.020
 S8K  plan-1  C31  0.020
 S8K  plan-1  C32  0.020
 S8K  plan-1  C33  0.020
 S8K  plan-1  C34  0.020
 S8K  plan-1  C35  0.020
 S8K  plan-1  S27  0.020
 S8K  plan-1  H28  0.020
 S8K  plan-1  H29  0.020
 S8K  plan-1  H30  0.020
 S8K  plan-1  H31  0.020
 S8K  plan-1  H32  0.020
 S8K  plan-2  C06  0.020
 S8K  plan-2  N08  0.020
 S8K  plan-2  O05  0.020
 S8K  plan-2  O07  0.020
 S8K  plan-3  C20  0.020
 S8K  plan-3  C21  0.020
 S8K  plan-3  C24  0.020
 S8K  plan-3  C26  0.020
 S8K  plan-3  C18  0.020
 S8K  plan-3  C19  0.020
 S8K  plan-3  C23  0.020
 S8K  plan-3  C25  0.020
 S8K  plan-3  N22  0.020
 S8K  plan-3  O17  0.020
 S8K  plan-3  S27  0.020
 S8K  plan-3  H7   0.020
 S8K  plan-3  H8   0.020
 S8K  plan-3  H9   0.020
 S8K  plan-3  H10  0.020
 S8K  plan-3  H27  0.020

