# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 13 17:17:14 2022
#   Inital geometry file: a 203 line input string
#   Ligand name: (2E)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-4-(morpholin-4-yl)but-2-enamide
#   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/CN3CCOCC3)C4CCCCC4
#
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
 H9S  H9S  (2E)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-4-(morpholin-4-yl)but-2-enamide  ligand  89  42  .  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_H9S
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
 H9S  C12  C  CH1   0  -0.324   1.0399  -0.8197  -33.6117
 H9S  C16  C  CH1   0  -0.073  -2.2829   1.2856  -44.9286
 H9S  C15  C  C     0   0.596  -1.7520  -0.2055  -43.0349
 H9S  C14  C  CH3   0  -0.644   0.2945  -1.9827  -32.9589
 H9S  C13  C  CH3   0  -0.641   0.4634   0.5239  -33.1650
 H9S  C11  C  CR16  0  -0.298   2.3274  -1.0883  -37.1888
 H9S  C10  C  CR16  0  -0.326   2.2703  -0.9975  -35.8113
 H9S  O1   O  O     0  -0.484  -1.6158  -1.2170  -43.7053
 H9S  C8   C  CR16  0  -0.343  -0.1381  -0.9614  -35.8362
 H9S  C5   C  CR5   0   0.082  -0.1993  -1.2055  -39.6576
 H9S  C4   C  CH2   0  -0.536  -0.6066  -1.3113  -41.0876
 H9S  C6   C  CR56  0   0.327   1.1362  -1.1185  -37.9095
 H9S  N1   N  N     0  -0.403   1.0283  -1.2023  -39.2781
 H9S  C2   C  C     0   0.569  -3.7483   0.5006  -40.5415
 H9S  O2   O  O     0  -0.495   0.1332  -0.2167  -46.6529
 H9S  C18  C  C     0   0.555   0.6596   0.2863  -45.6679
 H9S  C19  C  C1    0  -0.400   1.8694  -0.2784  -45.0204
 H9S  C20  C  C1    0  -0.146   2.4036  -1.4267  -45.4263
 H9S  C21  C  CH2   0  -0.348   3.5951  -2.0737  -44.7953
 H9S  N4   N  NT    0  -0.420   4.5395  -2.5147  -45.8155
 H9S  C25  C  CH2   0  -0.342   5.9195  -2.5868  -45.3583
 H9S  C24  C  CH2   0  -0.187   6.1944  -3.8095  -44.4960
 H9S  O3   O  O2    0  -0.482   5.8437  -4.9969  -45.1782
 H9S  C23  C  CH2   0  -0.184   4.4862  -4.9849  -45.5703
 H9S  C22  C  CH2   0  -0.350   4.1754  -3.7785  -46.4453
 H9S  C17  C  CH2   0  -0.285  -1.0492   2.0327  -45.4652
 H9S  C26  C  CH1   0  -0.237  -3.5867   2.0652  -45.1396
 H9S  C31  C  CH2   0  -0.419  -4.7871   1.2966  -44.5811
 H9S  C30  C  CH2   0  -0.430  -6.0971   2.0454  -44.7998
 H9S  C29  C  CH2   0  -0.427  -6.3195   2.3582  -46.2743
 H9S  C28  C  CH2   0  -0.426  -5.1340   3.1251  -46.8460
 H9S  C27  C  CH2   0  -0.434  -3.8188   2.3852  -46.6191
 H9S  N2   N  NH1   0  -0.634  -2.0837   0.9965  -43.5242
 H9S  C3   C  CH1   0  -0.250  -1.6069  -0.2391  -41.5093
 H9S  N    N  NH1   0  -0.637  -2.9043  -0.4876  -40.9203
 H9S  O    O  O     0  -0.481  -3.4460   1.6818  -40.6057
 H9S  C1   C  CH2   0  -0.568  -5.0758   0.0291  -39.9923
 H9S  C    C  CH3   0  -0.664  -6.2276   0.9474  -40.3723
 H9S  S    S  S2    0   0.208  -1.3823  -1.1039  -38.3666
 H9S  C7   C  CR56  0  -0.211  -0.0839  -1.0568  -37.2202
 H9S  C9   C  CR6   0   0.152   1.0519  -0.9336  -35.1193
 H9S  H13  H  HCH1  0   0.242   2.0804  -0.8624  -33.2759
 H9S  H1   H  HCH1  0   0.250  -2.3638   0.3286  -45.4471
 H9S  H17  H  HCH3  0   0.230   0.3451  -1.9055  -31.8718
 H9S  H19  H  HCH3  0   0.221  -0.7605  -1.9896  -33.2393
 H9S  H18  H  HCH3  0   0.231   0.7245  -2.9425  -33.2472
 H9S  H16  H  HCH3  0   0.230   0.5165   0.6227  -32.0796
 H9S  H15  H  HCH3  0   0.231   1.0120   1.3573  -33.6051
 H9S  H14  H  HCH3  0   0.221  -0.5845   0.6231  -33.4553
 H9S  H12  H  HCR6  0   0.259   3.2765  -1.1346  -37.7071
 H9S  H11  H  HCR6  0   0.251   3.1935  -0.9734  -35.2448
 H9S  H10  H  HCR6  0   0.265  -1.0920  -0.9097  -35.3254
 H9S  H8   H  HCH2  0   0.286  -1.0196  -2.3047  -41.2859
 H9S  H9   H  HCH2  0   0.289   0.3021  -1.2227  -41.6833
 H9S  H23  H  HNH1  0   0.400   0.6284   1.7202  -44.2329
 H9S  H24  H  H     0   0.260   2.3041   0.2662  -44.1873
 H9S  H25  H  H     0   0.258   1.9417  -1.9508  -46.2581
 H9S  H27  H  HCH2  0   0.231   3.2480  -2.8878  -44.1409
 H9S  H26  H  HCH2  0   0.255   4.0932  -1.3555  -44.1406
 H9S  H34  H  HCH2  0   0.237   6.5668  -2.6213  -46.2415
 H9S  H35  H  HCH2  0   0.243   6.1744  -1.6760  -44.8118
 H9S  H33  H  HCH2  0   0.202   5.6453  -3.7354  -43.5452
 H9S  H32  H  HCH2  0   0.233   7.2575  -3.8757  -44.2555
 H9S  H31  H  HCH2  0   0.201   3.8341  -4.9936  -44.6846
 H9S  H30  H  HCH2  0   0.235   4.2982  -5.9089  -46.1206
 H9S  H28  H  HCH2  0   0.239   4.7283  -3.8642  -47.3865
 H9S  H29  H  HCH2  0   0.247   3.1148  -3.7788  -46.7059
 H9S  H22  H  HCH2  0   0.252  -1.0397   3.0520  -45.0742
 H9S  H21  H  HCH2  0   0.255  -1.0970   2.1046  -46.5509
 H9S  H36  H  HCH1  0   0.215  -3.5044   3.0183  -44.5962
 H9S  H45  H  HCH2  0   0.207  -4.8406   0.3191  -45.0752
 H9S  H46  H  HCH2  0   0.237  -4.6533   1.0981  -43.5157
 H9S  H44  H  HCH2  0   0.208  -6.0788   2.9794  -44.2272
 H9S  H43  H  HCH2  0   0.226  -6.9293   1.4580  -44.4036
 H9S  H41  H  HCH2  0   0.225  -7.2419   2.9281  -46.4096
 H9S  H42  H  HCH2  0   0.208  -6.4475   1.4208  -46.8264
 H9S  H39  H  HCH2  0   0.210  -5.0773   4.1100  -46.3702
 H9S  H40  H  HCH2  0   0.227  -5.2746   3.3059  -47.9143
 H9S  H37  H  HCH2  0   0.212  -3.8225   1.4479  -47.1888
 H9S  H38  H  HCH2  0   0.237  -3.0005   2.9867  -47.0201
 H9S  H20  H  HNH1  0   0.396  -2.1564   1.7688  -42.8777
 H9S  H    H  HCH1  0   0.296  -1.2596   0.7330  -41.1535
 H9S  H7   H  HNH1  0   0.408  -3.2654  -1.4283  -40.9869
 H9S  H5   H  HCH2  0   0.272  -4.9750  -0.0135  -38.9033
 H9S  H6   H  HCH2  0   0.253  -5.2822  -0.9927  -40.3158
 H9S  H2   H  HCH3  0   0.238  -7.1586   0.5780  -39.9447
 H9S  H3   H  HCH3  0   0.231  -6.0717   1.9602  -40.0047
 H9S  H4   H  HCH3  0   0.234  -6.3560   0.9970  -41.4544
 H9S  N3   N  NH1   0  -0.650   0.1923   1.4067  -45.0844

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
 H9S  C22  C23  single    1.522  0.020  1.522
 H9S  C22  N4   single    1.458  0.020  1.458
 H9S  C23  O3   single    1.413  0.020  1.413
 H9S  O3   C24  single    1.414  0.020  1.414
 H9S  N4   C25  single    1.456  0.020  1.456
 H9S  N4   C21  single    1.459  0.020  1.459
 H9S  C28  C27  single    1.526  0.020  1.526
 H9S  C28  C29  single    1.523  0.020  1.523
 H9S  C25  C24  single    1.521  0.020  1.521
 H9S  O2   C18  double    1.225  0.020  1.225
 H9S  C27  C26  single    1.531  0.020  1.531
 H9S  C20  C21  single    1.495  0.020  1.495
 H9S  C20  C19  double    1.330  0.020  1.330
 H9S  C18  C19  single    1.484  0.020  1.484
 H9S  C18  N3   single    1.347  0.020  1.347
 H9S  C29  C30  single    1.524  0.020  1.524
 H9S  C17  N3   single    1.442  0.020  1.442
 H9S  C17  C16  single    1.539  0.020  1.539
 H9S  C26  C16  single    1.534  0.020  1.534
 H9S  C26  C31  single    1.531  0.020  1.531
 H9S  C16  N2   single    1.448  0.020  1.448
 H9S  C30  C31  single    1.525  0.020  1.525
 H9S  N2   C15  single    1.339  0.020  1.339
 H9S  O1   C15  double    1.221  0.020  1.221
 H9S  C15  C3   single    1.533  0.020  1.533
 H9S  C3   N    single    1.446  0.020  1.446
 H9S  C3   C4   single    1.526  0.020  1.526
 H9S  N    C2   single    1.354  0.020  1.354
 H9S  C4   C5   single    1.491  0.020  1.491
 H9S  C    C1   single    1.521  0.020  1.521
 H9S  O    C2   double    1.221  0.020  1.221
 H9S  C2   C1   single    1.512  0.020  1.512
 H9S  C5   N1   aromatic  1.285  0.020  1.285
 H9S  C5   S    aromatic  1.754  0.020  1.754
 H9S  N1   C6   aromatic  1.375  0.020  1.375
 H9S  S    C7   aromatic  1.733  0.020  1.733
 H9S  C6   C7   aromatic  1.403  0.020  1.403
 H9S  C6   C11  aromatic  1.393  0.020  1.393
 H9S  C7   C8   aromatic  1.388  0.020  1.388
 H9S  C11  C10  aromatic  1.382  0.020  1.382
 H9S  C8   C9   aromatic  1.390  0.020  1.390
 H9S  C10  C9   aromatic  1.403  0.020  1.403
 H9S  C9   C12  single    1.512  0.020  1.512
 H9S  C12  C14  single    1.528  0.020  1.528
 H9S  C12  C13  single    1.529  0.020  1.529
 H9S  C12  H13  single    0.970  0.020  1.090
 H9S  C16  H1   single    0.970  0.020  1.090
 H9S  C14  H17  single    0.970  0.020  1.090
 H9S  C14  H19  single    0.970  0.020  1.090
 H9S  C14  H18  single    0.970  0.020  1.090
 H9S  C13  H16  single    0.970  0.020  1.090
 H9S  C13  H15  single    0.970  0.020  1.090
 H9S  C13  H14  single    0.970  0.020  1.090
 H9S  C11  H12  single    0.930  0.020  1.080
 H9S  C10  H11  single    0.930  0.020  1.080
 H9S  C8   H10  single    0.930  0.020  1.080
 H9S  C4   H8   single    0.970  0.020  1.090
 H9S  C4   H9   single    0.970  0.020  1.090
 H9S  N3   H23  single    0.860  0.020  1.020
 H9S  C19  H24  single    0.930  0.020  1.080
 H9S  C20  H25  single    0.930  0.020  1.080
 H9S  C21  H27  single    0.970  0.020  1.090
 H9S  C21  H26  single    0.970  0.020  1.090
 H9S  C25  H34  single    0.970  0.020  1.090
 H9S  C25  H35  single    0.970  0.020  1.090
 H9S  C24  H33  single    0.970  0.020  1.090
 H9S  C24  H32  single    0.970  0.020  1.090
 H9S  C23  H31  single    0.970  0.020  1.090
 H9S  C23  H30  single    0.970  0.020  1.090
 H9S  C22  H28  single    0.970  0.020  1.090
 H9S  C22  H29  single    0.970  0.020  1.090
 H9S  C17  H22  single    0.970  0.020  1.090
 H9S  C17  H21  single    0.970  0.020  1.090
 H9S  C26  H36  single    0.970  0.020  1.090
 H9S  C31  H45  single    0.970  0.020  1.090
 H9S  C31  H46  single    0.970  0.020  1.090
 H9S  C30  H44  single    0.970  0.020  1.090
 H9S  C30  H43  single    0.970  0.020  1.090
 H9S  C29  H41  single    0.970  0.020  1.090
 H9S  C29  H42  single    0.970  0.020  1.090
 H9S  C28  H39  single    0.970  0.020  1.090
 H9S  C28  H40  single    0.970  0.020  1.090
 H9S  C27  H37  single    0.970  0.020  1.090
 H9S  C27  H38  single    0.970  0.020  1.090
 H9S  N2   H20  single    0.860  0.020  1.020
 H9S  C3   H    single    0.970  0.020  1.090
 H9S  N    H7   single    0.860  0.020  1.020
 H9S  C1   H5   single    0.970  0.020  1.090
 H9S  C1   H6   single    0.970  0.020  1.090
 H9S  C    H2   single    0.970  0.020  1.090
 H9S  C    H3   single    0.970  0.020  1.090
 H9S  C    H4   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
 H9S  H13  C12  C9   107.19  3.000
 H9S  H13  C12  C13  107.65  3.000
 H9S  C9   C12  C13  111.14  3.000
 H9S  H13  C12  C14  107.64  3.000
 H9S  C13  C12  C14  111.11  3.000
 H9S  C9   C12  C14  111.87  3.000
 H9S  H1   C16  N2   107.22  3.000
 H9S  H1   C16  C26  108.50  3.000
 H9S  N2   C16  C26  110.61  3.000
 H9S  H1   C16  C17  108.63  3.000
 H9S  N2   C16  C17  108.96  3.000
 H9S  C26  C16  C17  112.76  3.000
 H9S  C3   C15  N2   113.99  3.000
 H9S  C3   C15  O1   121.17  3.000
 H9S  N2   C15  O1   124.78  3.000
 H9S  H18  C14  H19  107.91  3.000
 H9S  H18  C14  H17  107.90  3.000
 H9S  H19  C14  H17  107.52  3.000
 H9S  H18  C14  C12  111.39  3.000
 H9S  H19  C14  C12  111.50  3.000
 H9S  H17  C14  C12  110.44  3.000
 H9S  H14  C13  H15  107.82  3.000
 H9S  H14  C13  H16  107.63  3.000
 H9S  H15  C13  H16  107.93  3.000
 H9S  H14  C13  C12  111.35  3.000
 H9S  H15  C13  C12  111.35  3.000
 H9S  H16  C13  C12  110.61  3.000
 H9S  H12  C11  C6   120.08  3.000
 H9S  H12  C11  C10  121.10  3.000
 H9S  C6   C11  C10  118.82  3.000
 H9S  H11  C10  C9   118.77  3.000
 H9S  H11  C10  C11  119.18  3.000
 H9S  C9   C10  C11  122.05  3.000
 H9S  H10  C8   C9   120.65  3.000
 H9S  H10  C8   C7   120.51  3.000
 H9S  C9   C8   C7   118.84  3.000
 H9S  S    C5   N1   115.27  3.000
 H9S  S    C5   C4   121.73  3.000
 H9S  N1   C5   C4   123.00  3.000
 H9S  H9   C4   H8   106.82  3.000
 H9S  H9   C4   C3   109.77  3.000
 H9S  H8   C4   C3   109.91  3.000
 H9S  H9   C4   C5   106.90  3.000
 H9S  H8   C4   C5   109.97  3.000
 H9S  C3   C4   C5   113.23  3.000
 H9S  C7   C6   N1   115.05  3.000
 H9S  C7   C6   C11  119.26  3.000
 H9S  N1   C6   C11  125.69  3.000
 H9S  C6   N1   C5   111.65  3.000
 H9S  C1   C2   O    122.56  3.000
 H9S  C1   C2   N    114.93  3.000
 H9S  O    C2   N    122.49  3.000
 H9S  C19  C18  O2   123.03  3.000
 H9S  C19  C18  N3   114.23  3.000
 H9S  O2   C18  N3   122.74  3.000
 H9S  H24  C19  C20  120.42  3.000
 H9S  H24  C19  C18  118.05  3.000
 H9S  C20  C19  C18  121.52  3.000
 H9S  H25  C20  C21  116.95  3.000
 H9S  H25  C20  C19  118.65  3.000
 H9S  C21  C20  C19  124.39  3.000
 H9S  H26  C21  H27  105.89  3.000
 H9S  H26  C21  N4   108.84  3.000
 H9S  H27  C21  N4   113.36  3.000
 H9S  H26  C21  C20  109.38  3.000
 H9S  H27  C21  C20  108.64  3.000
 H9S  N4   C21  C20  110.58  3.000
 H9S  C22  N4   C25  109.24  3.000
 H9S  C25  N4   C21  114.15  3.000
 H9S  C22  N4   C21  113.73  3.000
 H9S  H35  C25  H34  106.95  3.000
 H9S  H35  C25  C24  110.15  3.000
 H9S  H34  C25  C24  108.96  3.000
 H9S  H35  C25  N4   109.70  3.000
 H9S  H34  C25  N4   107.97  3.000
 H9S  C24  C25  N4   112.91  3.000
 H9S  H32  C24  H33  107.43  3.000
 H9S  H32  C24  O3   107.27  3.000
 H9S  H33  C24  O3   110.47  3.000
 H9S  H32  C24  C25  110.46  3.000
 H9S  H33  C24  C25  110.20  3.000
 H9S  O3   C24  C25  110.90  3.000
 H9S  C23  O3   C24  111.42  3.000
 H9S  H30  C23  H31  107.29  3.000
 H9S  H30  C23  C22  110.23  3.000
 H9S  H31  C23  C22  110.37  3.000
 H9S  H30  C23  O3   107.34  3.000
 H9S  H31  C23  O3   110.24  3.000
 H9S  C22  C23  O3   111.24  3.000
 H9S  H29  C22  H28  106.57  3.000
 H9S  H29  C22  C23  109.59  3.000
 H9S  H28  C22  C23  109.21  3.000
 H9S  H29  C22  N4   110.23  3.000
 H9S  H28  C22  N4   108.23  3.000
 H9S  C23  C22  N4   112.81  3.000
 H9S  H21  C17  H22  107.20  3.000
 H9S  H21  C17  N3   109.26  3.000
 H9S  H22  C17  N3   107.66  3.000
 H9S  H21  C17  C16  110.15  3.000
 H9S  H22  C17  C16  109.59  3.000
 H9S  N3   C17  C16  112.80  3.000
 H9S  H36  C26  C27  107.91  3.000
 H9S  H36  C26  C31  108.26  3.000
 H9S  C27  C26  C31  109.79  3.000
 H9S  H36  C26  C16  107.98  3.000
 H9S  C31  C26  C16  111.17  3.000
 H9S  C27  C26  C16  111.60  3.000
 H9S  H46  C31  H45  106.47  3.000
 H9S  H46  C31  C30  109.55  3.000
 H9S  H45  C31  C30  109.35  3.000
 H9S  H46  C31  C26  110.56  3.000
 H9S  H45  C31  C26  108.75  3.000
 H9S  C30  C31  C26  112.01  3.000
 H9S  H43  C30  H44  106.35  3.000
 H9S  H43  C30  C29  110.49  3.000
 H9S  H44  C30  C29  109.46  3.000
 H9S  H43  C30  C31  109.77  3.000
 H9S  H44  C30  C31  109.23  3.000
 H9S  C29  C30  C31  111.41  3.000
 H9S  H42  C29  H41  106.58  3.000
 H9S  H42  C29  C28  109.42  3.000
 H9S  H41  C29  C28  110.36  3.000
 H9S  H42  C29  C30  109.22  3.000
 H9S  H41  C29  C30  110.50  3.000
 H9S  C28  C29  C30  110.67  3.000
 H9S  H40  C28  H39  106.41  3.000
 H9S  H40  C28  C27  109.66  3.000
 H9S  H39  C28  C27  109.07  3.000
 H9S  H40  C28  C29  110.49  3.000
 H9S  H39  C28  C29  109.27  3.000
 H9S  C27  C28  C29  111.77  3.000
 H9S  H38  C27  H37  106.41  3.000
 H9S  H38  C27  C28  108.92  3.000
 H9S  H37  C27  C28  109.53  3.000
 H9S  H38  C27  C26  110.87  3.000
 H9S  H37  C27  C26  108.89  3.000
 H9S  C28  C27  C26  112.06  3.000
 H9S  H20  N2   C15  118.06  3.000
 H9S  H20  N2   C16  117.28  3.000
 H9S  C15  N2   C16  124.59  3.000
 H9S  H    C3   N    107.78  3.000
 H9S  H    C3   C4   109.09  3.000
 H9S  N    C3   C4   110.78  3.000
 H9S  H    C3   C15  109.57  3.000
 H9S  C4   C3   C15  110.65  3.000
 H9S  N    C3   C15  108.92  3.000
 H9S  H7   N    C3   116.99  3.000
 H9S  H7   N    C2   118.40  3.000
 H9S  C3   N    C2   123.22  3.000
 H9S  H6   C1   H5   106.01  3.000
 H9S  H6   C1   C    110.36  3.000
 H9S  H5   C1   C    109.98  3.000
 H9S  H6   C1   C2   110.51  3.000
 H9S  H5   C1   C2   107.02  3.000
 H9S  C    C1   C2   112.69  3.000
 H9S  H4   C    H3   108.03  3.000
 H9S  H4   C    H2   107.71  3.000
 H9S  H3   C    H2   107.78  3.000
 H9S  H4   C    C1   111.36  3.000
 H9S  H3   C    C1   111.64  3.000
 H9S  H2   C    C1   110.15  3.000
 H9S  C7   S    C5    89.03  3.000
 H9S  S    C7   C6   108.99  3.000
 H9S  C6   C7   C8   121.79  3.000
 H9S  S    C7   C8   129.21  3.000
 H9S  C8   C9   C10  119.24  3.000
 H9S  C10  C9   C12  120.15  3.000
 H9S  C8   C9   C12  120.61  3.000
 H9S  H23  N3   C17  117.47  3.000
 H9S  H23  N3   C18  118.37  3.000
 H9S  C17  N3   C18  123.06  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
 H9S  CONST_01  C5   N1   C6   C11   180.00   0.0  0
 H9S  CONST_02  S    C7   C6   C11   180.00   0.0  0
 H9S  CONST_03  C8   C7   C6   C11     0.00   0.0  0
 H9S  CONST_04  C8   C9   C10  C11     0.00   0.0  0
 H9S  CONST_05  N1   C6   C11  C10   180.00   0.0  0
 H9S  CONST_06  C7   C6   C11  C10     0.00   0.0  0
 H9S  CONST_07  C7   C8   C9   C10     0.00   0.0  0
 H9S  CONST_08  C5   S    C7   C8    180.00   0.0  0
 H9S  CONST_09  N1   C6   C7   C8    180.00   0.0  0
 H9S  CONST_10  C7   C6   N1   C5      0.00   0.0  0
 H9S  CONST_11  C6   C7   S    C5      0.00   0.0  0
 H9S  CONST_12  S    C5   N1   C6      0.00   0.0  0
 H9S  CONST_13  C9   C8   C7   C6      0.00   0.0  0
 H9S  CONST_14  C9   C10  C11  C6      0.00   0.0  0
 H9S  CONST_15  C7   S    C5   N1      0.00   0.0  0
 H9S  CONST_16  S    C7   C6   N1      0.00   0.0  0
 H9S  CONST_17  C9   C8   C7   S     180.00   0.0  0
 H9S  CONST_18  C7   C8   C9   C12   180.00   0.0  0
 H9S  CONST_19  C11  C10  C9   C12   180.00   0.0  0
 H9S  CONST_20  C6   N1   C5   C4    180.00   0.0  0
 H9S  CONST_21  C7   S    C5   C4    180.00   0.0  0
 H9S  CONST_22  H10  C8   C9   C10   180.00   0.0  0
 H9S  CONST_23  H11  C10  C9   C8    180.00   0.0  0
 H9S  CONST_24  H12  C11  C6   N1      0.00   0.0  0
 H9S  CONST_25  O1   C15  N2   C16     0.00   0.0  0
 H9S  CONST_26  C3   C15  N2   C16   180.00   0.0  0
 H9S  CONST_27  C17  N3   C18  O2      0.00   0.0  0
 H9S  CONST_28  C17  N3   C18  C19   180.00   0.0  0
 H9S  CONST_29  O    C2   N    C3      0.00   0.0  0
 H9S  CONST_30  C1   C2   N    C3    180.00   0.0  0
 H9S  CONST_31  H20  N2   C15  O1    180.00   0.0  0
 H9S  CONST_32  H23  N3   C18  O2    180.00   0.0  0
 H9S  CONST_33  H7   N    C2   O     180.00   0.0  0
 H9S  Var_01    O3   C23  C22  N4    -55.00  30.0  1
 H9S  Var_02    O3   C24  C25  N4     55.77  30.0  1
 H9S  Var_03    C23  C22  N4   C25    51.56  30.0  1
 H9S  Var_04    C22  C23  O3   C24    57.21  30.0  1
 H9S  Var_05    C22  N4   C25  C24   -52.04  30.0  1
 H9S  Var_06    C29  C28  C27  C26   -55.37  30.0  1
 H9S  Var_07    C29  C30  C31  C26    56.33  30.0  1
 H9S  Var_08    C28  C29  C30  C31   -55.26  30.0  1
 H9S  Var_09    C27  C28  C29  C30    54.86  30.0  1
 H9S  Var_10    C8   C9   C12  C14    59.76  30.0  2
 H9S  Var_11    C3   C4   C5   N1   -129.61  30.0  1
 H9S  Var_12    N4   C21  C20  C19  -133.94  30.0  3
 H9S  Var_13    H17  C14  C12  C9    177.03  30.0  3
 H9S  Var_14    H16  C13  C12  C9   -176.45  30.0  3
 H9S  Var_15    C21  C20  C19  C18  -178.10   0.0  2
 H9S  Var_16    C18  N3   C17  C16    76.07  30.0  3
 H9S  Var_17    C20  C19  C18  N3    175.79  30.0  2
 H9S  Var_18    C    C1   C2   N    -144.40  30.0  3
 H9S  Var_19    H2   C    C1   C2   -179.19  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
 H9S  chir_01  C16  C17  C26  N2   positiv
 H9S  chir_02  C26  C27  C16  C31  positiv
 H9S  chir_03  C3   N    C15  C4   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
 H9S  plan-1  C16  0.020
 H9S  plan-1  C15  0.020
 H9S  plan-1  O1   0.020
 H9S  plan-1  N2   0.020
 H9S  plan-1  C3   0.020
 H9S  plan-1  H20  0.020
 H9S  plan-2  C12  0.020
 H9S  plan-2  C11  0.020
 H9S  plan-2  C10  0.020
 H9S  plan-2  C8   0.020
 H9S  plan-2  C5   0.020
 H9S  plan-2  C4   0.020
 H9S  plan-2  C6   0.020
 H9S  plan-2  N1   0.020
 H9S  plan-2  S    0.020
 H9S  plan-2  C7   0.020
 H9S  plan-2  C9   0.020
 H9S  plan-2  H12  0.020
 H9S  plan-2  H11  0.020
 H9S  plan-2  H10  0.020
 H9S  plan-3  O2   0.020
 H9S  plan-3  C18  0.020
 H9S  plan-3  C19  0.020
 H9S  plan-3  C17  0.020
 H9S  plan-3  H23  0.020
 H9S  plan-3  N3   0.020
 H9S  plan-4  C2   0.020
 H9S  plan-4  C3   0.020
 H9S  plan-4  N    0.020
 H9S  plan-4  O    0.020
 H9S  plan-4  C1   0.020
 H9S  plan-4  H7   0.020
 H9S  plan-5  C18  0.020
 H9S  plan-5  C19  0.020
 H9S  plan-5  C20  0.020
 H9S  plan-5  C21  0.020
 H9S  plan-5  H24  0.020
 H9S  plan-5  H25  0.020

