# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 20:29:05 2022
#   Inital geometry file: a 177 line input string
#   Ligand name: N-{(1S)-1-cyclohexyl-2-[(2-methylpropanoyl)amino]ethyl}-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N[C@@H](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[C@H](CNC(=O)C(C)C)C3CCCCC3
#
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
 H8S  H8S  N-{(1S)-1-cyclohexyl-2-[(2-methylpropanoyl)amino]ethyl}-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide  ligand  78  36  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H8S
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
 H8S  C1   C  CH1   0  -0.306   0.3205  -0.2683  32.4482
 H8S  N1   N  NH1   0  -0.632   2.3982  -0.4114  40.2564
 H8S  C2   C  CH3   0  -0.665   0.9590  -1.5053  31.8263
 H8S  N2   N  NH1   0  -0.640   1.2089   0.3134  42.9516
 H8S  C3   C  CR6   0   0.135   0.0486  -0.3976  33.9305
 H8S  C4   C  CR16  0  -0.348   0.8389  -1.1791  34.7596
 H8S  C5   C  CR56  0  -0.220   0.5567  -1.2085  36.1214
 H8S  C6   C  CR56  0   0.325  -0.4984  -0.4730  36.6799
 H8S  C7   C  CR5   0   0.057   0.2266  -1.4088  38.5319
 H8S  C8   C  CH2   0  -0.533   0.3459  -1.7184  39.9869
 H8S  C9   C  CH1   0  -0.232   1.0396  -0.5759  40.7252
 H8S  C11  C  CH2   0  -0.561   4.4365   0.7515  39.6681
 H8S  C12  C  CH3   0  -0.667   5.3581   1.6018  40.5332
 H8S  C13  C  C     0   0.591   1.0579  -0.8127  42.2409
 H8S  C14  C  CH1   0  -0.099   1.3918   0.3680  44.3886
 H8S  C15  C  CH2   0  -0.295   0.2651   1.2065  45.0002
 H8S  C16  C  C     0   0.565  -1.5346  -0.4044  45.4270
 H8S  C17  C  CH1   0  -0.375  -2.8666  -0.9399  44.9295
 H8S  C18  C  CH3   0  -0.647  -3.8092  -1.2091  46.0967
 H8S  C19  C  CH3   0  -0.653  -2.6166  -2.2108  44.1156
 H8S  O2   O  O     0  -0.485   0.9816  -1.9340  42.7190
 H8S  C20  C  CH1   0  -0.226   2.8000   0.8626  44.7536
 H8S  C25  C  CH2   0  -0.426   3.1396   0.5590  46.2270
 H8S  C24  C  CH2   0  -0.446   4.1740   1.5327  46.8008
 H8S  C23  C  CH2   0  -0.442   5.2038   1.9098  45.7429
 H8S  C22  C  CH2   0  -0.432   4.5441   2.6671  44.5783
 H8S  C21  C  CH2   0  -0.463   3.0532   2.3373  44.4405
 H8S  O1   O  O     0  -0.498  -0.9457  -0.9129  46.3723
 H8S  O    O  O     0  -0.492   2.4411   1.8376  40.4317
 H8S  S    S  S2    0   0.220   1.3499  -2.0886  37.3814
 H8S  N    N  N     0  -0.388  -0.6518  -0.6104  38.0389
 H8S  C26  C  CR16  0  -0.299  -1.2923   0.3106  35.8418
 H8S  C27  C  CR16  0  -0.300  -1.0116   0.3365  34.4918
 H8S  C    C  CH3   0  -0.639   1.1760   0.9726  32.1817
 H8S  H5   H  HCH1  0   0.240  -0.6468  -0.1119  31.9597
 H8S  H12  H  HNH1  0   0.408   2.9503  -1.2458  40.1267
 H8S  H6   H  HCH3  0   0.233   0.3822  -2.4069  32.0351
 H8S  H8   H  HCH3  0   0.238   1.0187  -1.3892  30.7437
 H8S  H7   H  HCH3  0   0.222   1.9763  -1.6644  32.1884
 H8S  H18  H  HNH1  0   0.402   1.2719   1.1814  42.4380
 H8S  H21  H  HNH1  0   0.399  -1.5474   0.9814  43.9449
 H8S  H9   H  HCR6  0   0.263   1.6615  -1.7596  34.3629
 H8S  H10  H  HCH2  0   0.294  -0.6578  -1.8467  40.3953
 H8S  H11  H  HCH2  0   0.280   0.8806  -2.6566  40.1435
 H8S  H    H  HCH1  0   0.296   0.5027   0.3503  40.5118
 H8S  H13  H  HCH2  0   0.252   4.8068  -0.2736  39.6158
 H8S  H14  H  HCH2  0   0.269   4.4363   1.1322  38.6428
 H8S  H15  H  HCH3  0   0.240   6.3729   1.5794  40.1385
 H8S  H16  H  HCH3  0   0.231   5.0331   2.6405  40.5611
 H8S  H17  H  HCH3  0   0.234   5.3918   1.2314  41.5584
 H8S  H1   H  HCH1  0   0.261   1.2922  -0.6547  44.7558
 H8S  H20  H  HCH2  0   0.253   0.4115   1.3113  46.0752
 H8S  H19  H  HCH2  0   0.259   0.2745   2.2132  44.5804
 H8S  H24  H  HCH3  0   0.232  -4.0052  -0.3059  46.6759
 H8S  H23  H  HCH3  0   0.232  -4.7658  -1.5802  45.7281
 H8S  H27  H  HCH3  0   0.236  -3.5578  -2.5981  43.7245
 H8S  H22  H  HCH3  0   0.236  -1.9549  -2.0259  43.2689
 H8S  H26  H  HCH3  0   0.226  -2.1656  -2.9880  44.7343
 H8S  H29  H  HCH1  0   0.236   3.4878   0.2815  44.1274
 H8S  H38  H  HCH2  0   0.225   2.2398   0.5835  46.8471
 H8S  H39  H  HCH2  0   0.227   3.5190  -0.4638  46.2930
 H8S  H36  H  HCH2  0   0.229   4.6598   1.0878  47.6716
 H8S  H37  H  HCH2  0   0.217   3.6756   2.4380  47.1596
 H8S  H35  H  HCH2  0   0.216   5.6811   0.9962  45.3756
 H8S  H34  H  HCH2  0   0.229   6.0025   2.5125  46.1794
 H8S  H33  H  HCH2  0   0.228   5.0566   2.4212  43.6452
 H8S  H32  H  HCH2  0   0.223   4.6598   3.7444  44.7162
 H8S  H31  H  HCH2  0   0.226   2.4694   2.9671  45.1180
 H8S  H30  H  HCH2  0   0.229   2.7214   2.5891  43.4299
 H8S  H40  H  HCR6  0   0.259  -2.1147   0.8820  36.2525
 H8S  H41  H  HCR6  0   0.251  -1.6285   0.9407  33.8370
 H8S  H4   H  HCH3  0   0.231   0.7056   1.8753  32.5733
 H8S  H2   H  HCH3  0   0.221   2.1566   0.8741  32.6517
 H8S  H3   H  HCH3  0   0.229   1.3288   1.1132  31.1104
 H8S  H25  H  HCH1  0   0.247  -3.3298  -0.1983  44.2719
 H8S  H28  H  HCH3  0   0.224  -3.3959  -1.9603  46.7694
 H8S  C10  C  C     0   0.562   3.0076   0.7875  40.1588
 H8S  N3   N  NH1   0  -0.628  -1.0407   0.6451  44.7467

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
 H8S  C    C1   single    1.531  0.020  1.531
 H8S  C2   C1   single    1.525  0.020  1.525
 H8S  C1   C3   single    1.513  0.020  1.513
 H8S  C3   C27  aromatic  1.406  0.020  1.406
 H8S  C3   C4   aromatic  1.387  0.020  1.387
 H8S  C27  C26  aromatic  1.379  0.020  1.379
 H8S  C4   C5   aromatic  1.391  0.020  1.391
 H8S  C26  C6   aromatic  1.395  0.020  1.395
 H8S  C5   C6   aromatic  1.402  0.020  1.402
 H8S  C5   S    aromatic  1.730  0.020  1.730
 H8S  C6   N    aromatic  1.374  0.020  1.374
 H8S  S    C7   aromatic  1.746  0.020  1.746
 H8S  N    C7   aromatic  1.285  0.020  1.285
 H8S  C7   C8   single    1.492  0.020  1.492
 H8S  C11  C10  single    1.511  0.020  1.511
 H8S  C11  C12  single    1.523  0.020  1.523
 H8S  C10  O    double    1.224  0.020  1.224
 H8S  C10  N1   single    1.348  0.020  1.348
 H8S  C8   C9   single    1.527  0.020  1.527
 H8S  N1   C9   single    1.447  0.020  1.447
 H8S  C9   C13  single    1.534  0.020  1.534
 H8S  C13  O2   double    1.221  0.020  1.221
 H8S  C13  N2   single    1.340  0.020  1.340
 H8S  N2   C14  single    1.450  0.020  1.450
 H8S  C19  C17  single    1.530  0.020  1.530
 H8S  C21  C22  single    1.533  0.020  1.533
 H8S  C21  C20  single    1.529  0.020  1.529
 H8S  C22  C23  single    1.538  0.020  1.538
 H8S  C14  C20  single    1.537  0.020  1.537
 H8S  C14  C15  single    1.532  0.020  1.532
 H8S  C17  C16  single    1.519  0.020  1.519
 H8S  C17  C18  single    1.524  0.020  1.524
 H8S  N3   C16  single    1.345  0.020  1.345
 H8S  N3   C15  single    1.444  0.020  1.444
 H8S  C20  C25  single    1.542  0.020  1.542
 H8S  C16  O1   double    1.224  0.020  1.224
 H8S  C23  C24  single    1.524  0.020  1.524
 H8S  C25  C24  single    1.532  0.020  1.532
 H8S  C1   H5   single    0.970  0.020  1.090
 H8S  N1   H12  single    0.860  0.020  1.020
 H8S  C2   H6   single    0.970  0.020  1.090
 H8S  C2   H8   single    0.970  0.020  1.090
 H8S  C2   H7   single    0.970  0.020  1.090
 H8S  N2   H18  single    0.860  0.020  1.020
 H8S  N3   H21  single    0.860  0.020  1.020
 H8S  C4   H9   single    0.930  0.020  1.080
 H8S  C8   H10  single    0.970  0.020  1.090
 H8S  C8   H11  single    0.970  0.020  1.090
 H8S  C9   H    single    0.970  0.020  1.090
 H8S  C11  H13  single    0.970  0.020  1.090
 H8S  C11  H14  single    0.970  0.020  1.090
 H8S  C12  H15  single    0.970  0.020  1.090
 H8S  C12  H16  single    0.970  0.020  1.090
 H8S  C12  H17  single    0.970  0.020  1.090
 H8S  C14  H1   single    0.970  0.020  1.090
 H8S  C15  H20  single    0.970  0.020  1.090
 H8S  C15  H19  single    0.970  0.020  1.090
 H8S  C18  H24  single    0.970  0.020  1.090
 H8S  C18  H23  single    0.970  0.020  1.090
 H8S  C19  H27  single    0.970  0.020  1.090
 H8S  C19  H22  single    0.970  0.020  1.090
 H8S  C19  H26  single    0.970  0.020  1.090
 H8S  C20  H29  single    0.970  0.020  1.090
 H8S  C25  H38  single    0.970  0.020  1.090
 H8S  C25  H39  single    0.970  0.020  1.090
 H8S  C24  H36  single    0.970  0.020  1.090
 H8S  C24  H37  single    0.970  0.020  1.090
 H8S  C23  H35  single    0.970  0.020  1.090
 H8S  C23  H34  single    0.970  0.020  1.090
 H8S  C22  H33  single    0.970  0.020  1.090
 H8S  C22  H32  single    0.970  0.020  1.090
 H8S  C21  H31  single    0.970  0.020  1.090
 H8S  C21  H30  single    0.970  0.020  1.090
 H8S  C26  H40  single    0.930  0.020  1.080
 H8S  C27  H41  single    0.930  0.020  1.080
 H8S  C    H4   single    0.970  0.020  1.090
 H8S  C    H2   single    0.970  0.020  1.090
 H8S  C    H3   single    0.970  0.020  1.090
 H8S  C17  H25  single    0.970  0.020  1.090
 H8S  C18  H28  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
 H8S  H5   C1   C    107.48  3.000
 H8S  H5   C1   C3   106.89  3.000
 H8S  C    C1   C3   109.90  3.000
 H8S  H5   C1   C2   107.69  3.000
 H8S  C3   C1   C2   113.94  3.000
 H8S  C    C1   C2   110.65  3.000
 H8S  H12  N1   C10  118.60  3.000
 H8S  H12  N1   C9   117.49  3.000
 H8S  C10  N1   C9   123.30  3.000
 H8S  H7   C2   H8   107.09  3.000
 H8S  H7   C2   H6   107.99  3.000
 H8S  H8   C2   H6   107.88  3.000
 H8S  H7   C2   C1   111.92  3.000
 H8S  H8   C2   C1   109.97  3.000
 H8S  H6   C2   C1   111.79  3.000
 H8S  H18  N2   C14  117.62  3.000
 H8S  H18  N2   C13  117.34  3.000
 H8S  C14  N2   C13  124.86  3.000
 H8S  C27  C3   C4   119.02  3.000
 H8S  C4   C3   C1   122.12  3.000
 H8S  C27  C3   C1   118.82  3.000
 H8S  H9   C4   C5   120.12  3.000
 H8S  H9   C4   C3   121.09  3.000
 H8S  C5   C4   C3   118.79  3.000
 H8S  S    C5   C6   108.77  3.000
 H8S  S    C5   C4   129.12  3.000
 H8S  C6   C5   C4   122.11  3.000
 H8S  C26  C6   N    125.91  3.000
 H8S  N    C6   C5   115.18  3.000
 H8S  C26  C6   C5   118.91  3.000
 H8S  N    C7   S    115.39  3.000
 H8S  N    C7   C8   123.88  3.000
 H8S  S    C7   C8   120.69  3.000
 H8S  H11  C8   H10  107.21  3.000
 H8S  H11  C8   C9   110.57  3.000
 H8S  H10  C8   C9   108.96  3.000
 H8S  H11  C8   C7   110.95  3.000
 H8S  H10  C8   C7   108.41  3.000
 H8S  C9   C8   C7   110.64  3.000
 H8S  H    C9   C13  109.27  3.000
 H8S  H    C9   C8   108.48  3.000
 H8S  C13  C9   C8   111.57  3.000
 H8S  H    C9   N1   107.58  3.000
 H8S  C13  C9   N1   109.05  3.000
 H8S  C8   C9   N1   110.80  3.000
 H8S  H14  C11  H13  106.39  3.000
 H8S  H14  C11  C12  109.77  3.000
 H8S  H13  C11  C12  110.26  3.000
 H8S  H14  C11  C10  107.21  3.000
 H8S  H13  C11  C10  111.02  3.000
 H8S  C12  C11  C10  111.98  3.000
 H8S  H17  C12  H16  108.01  3.000
 H8S  H17  C12  H15  107.75  3.000
 H8S  H16  C12  H15  107.88  3.000
 H8S  H17  C12  C11  111.28  3.000
 H8S  H16  C12  C11  111.50  3.000
 H8S  H15  C12  C11  110.27  3.000
 H8S  O2   C13  C9   121.85  3.000
 H8S  O2   C13  N2   124.81  3.000
 H8S  C9   C13  N2   113.30  3.000
 H8S  H1   C14  C20  107.78  3.000
 H8S  H1   C14  C15  108.15  3.000
 H8S  C20  C14  C15  113.77  3.000
 H8S  H1   C14  N2   106.66  3.000
 H8S  C15  C14  N2   108.88  3.000
 H8S  C20  C14  N2   111.30  3.000
 H8S  H19  C15  H20  106.84  3.000
 H8S  H19  C15  C14  110.19  3.000
 H8S  H20  C15  C14  110.34  3.000
 H8S  H19  C15  N3   107.40  3.000
 H8S  H20  C15  N3   109.39  3.000
 H8S  C14  C15  N3   112.47  3.000
 H8S  O1   C16  C17  121.87  3.000
 H8S  O1   C16  N3   122.56  3.000
 H8S  C17  C16  N3   115.56  3.000
 H8S  H25  C17  C19  108.21  3.000
 H8S  H25  C17  C18  108.55  3.000
 H8S  C19  C17  C18  111.21  3.000
 H8S  H25  C17  C16  109.21  3.000
 H8S  C18  C17  C16  110.71  3.000
 H8S  C19  C17  C16  108.89  3.000
 H8S  H28  C18  H23  107.86  3.000
 H8S  H28  C18  H24  108.13  3.000
 H8S  H23  C18  H24  107.69  3.000
 H8S  H28  C18  C17  111.09  3.000
 H8S  H23  C18  C17  110.11  3.000
 H8S  H24  C18  C17  111.81  3.000
 H8S  H26  C19  H22  108.08  3.000
 H8S  H26  C19  H27  107.89  3.000
 H8S  H22  C19  H27  107.79  3.000
 H8S  H26  C19  C17  110.96  3.000
 H8S  H22  C19  C17  111.80  3.000
 H8S  H27  C19  C17  110.18  3.000
 H8S  H29  C20  C21  106.87  3.000
 H8S  H29  C20  C25  107.65  3.000
 H8S  C21  C20  C25  110.43  3.000
 H8S  H29  C20  C14  105.58  3.000
 H8S  C25  C20  C14  111.43  3.000
 H8S  C21  C20  C14  114.43  3.000
 H8S  H39  C25  H38  105.81  3.000
 H8S  H39  C25  C24  109.74  3.000
 H8S  H38  C25  C24  109.22  3.000
 H8S  H39  C25  C20  108.56  3.000
 H8S  H38  C25  C20  110.88  3.000
 H8S  C24  C25  C20  112.42  3.000
 H8S  H37  C24  H36  106.16  3.000
 H8S  H37  C24  C23  109.32  3.000
 H8S  H36  C24  C23  110.72  3.000
 H8S  H37  C24  C25  109.94  3.000
 H8S  H36  C24  C25  109.89  3.000
 H8S  C23  C24  C25  110.70  3.000
 H8S  H34  C23  H35  106.03  3.000
 H8S  H34  C23  C22  110.16  3.000
 H8S  H35  C23  C22  110.12  3.000
 H8S  H34  C23  C24  110.70  3.000
 H8S  H35  C23  C24  108.74  3.000
 H8S  C22  C23  C24  110.96  3.000
 H8S  H32  C22  H33  106.27  3.000
 H8S  H32  C22  C21  109.06  3.000
 H8S  H33  C22  C21  109.33  3.000
 H8S  H32  C22  C23  110.16  3.000
 H8S  H33  C22  C23  109.56  3.000
 H8S  C21  C22  C23  112.29  3.000
 H8S  H30  C21  H31  106.14  3.000
 H8S  H30  C21  C22  109.19  3.000
 H8S  H31  C21  C22  109.85  3.000
 H8S  H30  C21  C20  111.19  3.000
 H8S  H31  C21  C20  109.88  3.000
 H8S  C22  C21  C20  110.50  3.000
 H8S  C7   S    C5    89.25  3.000
 H8S  C7   N    C6   111.41  3.000
 H8S  H40  C26  C27  121.08  3.000
 H8S  H40  C26  C6   120.05  3.000
 H8S  C27  C26  C6   118.87  3.000
 H8S  H41  C27  C26  119.09  3.000
 H8S  H41  C27  C3   118.62  3.000
 H8S  C26  C27  C3   122.30  3.000
 H8S  H3   C    H2   107.96  3.000
 H8S  H3   C    H4   107.83  3.000
 H8S  H2   C    H4   107.91  3.000
 H8S  H3   C    C1   110.71  3.000
 H8S  H2   C    C1   110.72  3.000
 H8S  H4   C    C1   111.56  3.000
 H8S  O    C10  C11  122.04  3.000
 H8S  O    C10  N1   122.51  3.000
 H8S  C11  C10  N1   115.45  3.000
 H8S  H21  N3   C16  118.62  3.000
 H8S  H21  N3   C15  117.73  3.000
 H8S  C16  N3   C15  123.15  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
 H8S  CONST_01  C6   C26  C27  C3      0.00   0.0  0
 H8S  CONST_02  C6   C5   C4   C3      0.00   0.0  0
 H8S  CONST_03  S    C5   C4   C3    180.00   0.0  0
 H8S  CONST_04  C26  C27  C3   C4      0.00   0.0  0
 H8S  CONST_05  C26  C6   C5   C4      0.00   0.0  0
 H8S  CONST_06  N    C6   C5   C4    180.00   0.0  0
 H8S  CONST_07  C7   S    C5   C4    180.00   0.0  0
 H8S  CONST_08  C27  C3   C4   C5      0.00   0.0  0
 H8S  CONST_09  C27  C26  C6   C5      0.00   0.0  0
 H8S  CONST_10  C7   N    C6   C5      0.00   0.0  0
 H8S  CONST_11  N    C7   S    C5      0.00   0.0  0
 H8S  CONST_12  C7   S    C5   C6      0.00   0.0  0
 H8S  CONST_13  S    C7   N    C6      0.00   0.0  0
 H8S  CONST_14  C26  C6   N    C7    180.00   0.0  0
 H8S  CONST_15  C26  C6   C5   S     180.00   0.0  0
 H8S  CONST_16  N    C6   C5   S       0.00   0.0  0
 H8S  CONST_17  C27  C26  C6   N     180.00   0.0  0
 H8S  CONST_18  C26  C27  C3   C1    180.00   0.0  0
 H8S  CONST_19  C5   C4   C3   C1    180.00   0.0  0
 H8S  CONST_20  C8   C7   S    C5    180.00   0.0  0
 H8S  CONST_21  C8   C7   N    C6    180.00   0.0  0
 H8S  CONST_22  H40  C26  C27  C3    180.00   0.0  0
 H8S  CONST_23  H41  C27  C3   C4    180.00   0.0  0
 H8S  CONST_24  H9   C4   C5   C6    180.00   0.0  0
 H8S  CONST_25  C11  C10  N1   C9    180.00   0.0  0
 H8S  CONST_26  O    C10  N1   C9      0.00   0.0  0
 H8S  CONST_27  C14  N2   C13  C9    180.00   0.0  0
 H8S  CONST_28  O2   C13  N2   C14     0.00   0.0  0
 H8S  CONST_29  C17  C16  N3   C15   180.00   0.0  0
 H8S  CONST_30  O1   C16  N3   C15     0.00   0.0  0
 H8S  CONST_31  H18  N2   C13  C9      0.00   0.0  0
 H8S  CONST_32  H12  N1   C10  C11     0.00   0.0  0
 H8S  CONST_33  H21  N3   C16  C17     0.00   0.0  0
 H8S  Var_01    C23  C22  C21  C20   -37.02  30.0  1
 H8S  Var_02    C23  C24  C25  C20   -36.17  30.0  1
 H8S  Var_03    C22  C23  C24  C25    63.72  30.0  1
 H8S  Var_04    C21  C22  C23  C24   -24.91  30.0  1
 H8S  Var_05    C27  C3   C1   C2   -151.90  30.0  2
 H8S  Var_06    S    C7   C8   C9     99.86  30.0  2
 H8S  Var_07    H4   C    C1   C3    -56.41  30.0  3
 H8S  Var_08    H6   C2   C1   C3     53.57  30.0  3
 H8S  Var_09    C12  C11  C10  N1   -132.68  30.0  1
 H8S  Var_10    C19  C17  C16  N3    102.14  30.0  1
 H8S  Var_11    C16  N3   C15  C14    77.76  30.0  1
 H8S  Var_12    H15  C12  C11  C10  -178.34  30.0  3
 H8S  Var_13    H27  C19  C17  C16  -178.43  30.0  3
 H8S  Var_14    H24  C18  C17  C16    59.58  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
 H8S  chir_01  C9   C8   N1   C13  positiv
 H8S  chir_02  C14  N2   C20  C15  negativ
 H8S  chir_03  C20  C21  C14  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
 H8S  plan-1  C1   0.020
 H8S  plan-1  C3   0.020
 H8S  plan-1  C4   0.020
 H8S  plan-1  C5   0.020
 H8S  plan-1  C6   0.020
 H8S  plan-1  C7   0.020
 H8S  plan-1  C8   0.020
 H8S  plan-1  S    0.020
 H8S  plan-1  N    0.020
 H8S  plan-1  C26  0.020
 H8S  plan-1  C27  0.020
 H8S  plan-1  H9   0.020
 H8S  plan-1  H40  0.020
 H8S  plan-1  H41  0.020
 H8S  plan-2  C15  0.020
 H8S  plan-2  C16  0.020
 H8S  plan-2  C17  0.020
 H8S  plan-2  O1   0.020
 H8S  plan-2  H21  0.020
 H8S  plan-2  N3   0.020
 H8S  plan-3  N1   0.020
 H8S  plan-3  C9   0.020
 H8S  plan-3  C11  0.020
 H8S  plan-3  O    0.020
 H8S  plan-3  H12  0.020
 H8S  plan-3  C10  0.020
 H8S  plan-4  N2   0.020
 H8S  plan-4  C9   0.020
 H8S  plan-4  C13  0.020
 H8S  plan-4  C14  0.020
 H8S  plan-4  O2   0.020
 H8S  plan-4  H18  0.020

