# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 13 14:00:45 2022
#   Inital geometry file: a 195 line input string
#   Ligand name: N-[(1S)-1-cyclohexyl-2-{[(2S)-3-(1H-imidazol-1-yl)-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@@H](C)Cn3ccnc3)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
 H9P  H9P  N-[(1S)-1-cyclohexyl-2-{[(2S)-3-(1H-imidazol-1-yl)-2-methylpropanoyl]amino}ethyl]-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide  ligand  85  41  .  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_H9P
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
 H9P  O2   O  O     0  -0.483  -0.6109  -1.4327  -42.9148
 H9P  C13  C  C     0   0.594  -0.8771  -0.3596  -42.3960
 H9P  C9   C  CH1   0  -0.230  -0.8731  -0.1700  -40.8726
 H9P  N1   N  NH1   0  -0.634  -2.2374  -0.1378  -40.3897
 H9P  C10  C  C     0   0.569  -2.9473   0.9992  -40.2360
 H9P  O    O  O     0  -0.494  -2.4826   2.1032  -40.4885
 H9P  C11  C  CH2   0  -0.566  -4.3492   0.8162  -39.6992
 H9P  C12  C  CH3   0  -0.666  -5.3394   1.8087  -40.2899
 H9P  C8   C  CH2   0  -0.533  -0.0771  -1.2718  -40.1773
 H9P  C7   C  CR5   0   0.059  -0.0289  -1.0469  -38.7028
 H9P  S    S  S2    0   0.218  -1.0383  -1.9899  -37.6340
 H9P  C5   C  CR56  0  -0.222  -0.4074  -1.1001  -36.2918
 H9P  C4   C  CR16  0  -0.339  -0.7012  -1.2250  -34.9408
 H9P  N    N  N     0  -0.388   0.7039  -0.1596  -38.1315
 H9P  C6   C  CR56  0   0.325   0.5199  -0.1590  -36.7684
 H9P  C29  C  CR16  0  -0.298   1.1665   0.6718  -35.8561
 H9P  C30  C  CR16  0  -0.324   0.8730   0.5449  -34.5119
 H9P  C3   C  CR6   0   0.152  -0.0556  -0.3932  -34.0354
 H9P  C1   C  CH1   0  -0.324  -0.3643  -0.4760  -32.5576
 H9P  C2   C  CH3   0  -0.641  -1.8021  -0.0394  -32.2745
 H9P  C    C  CH3   0  -0.645  -0.0951  -1.8696  -31.9914
 H9P  N2   N  NH1   0  -0.644  -1.2387   0.7438  -43.0657
 H9P  C14  C  CH1   0  -0.089  -1.4748   0.8030  -44.4942
 H9P  C23  C  CH1   0  -0.223  -2.9444   1.1339  -44.7990
 H9P  C28  C  CH2   0  -0.443  -3.4016   2.5127  -44.3201
 H9P  C27  C  CH2   0  -0.431  -4.8939   2.7109  -44.5770
 H9P  C26  C  CH2   0  -0.427  -5.2421   2.5035  -46.0467
 H9P  C25  C  CH2   0  -0.428  -4.7633   1.1428  -46.5405
 H9P  C24  C  CH2   0  -0.428  -3.2716   0.9559  -46.2821
 H9P  C15  C  CH2   0  -0.299  -0.4614   1.7583  -45.1335
 H9P  N3   N  NH1   0  -0.622   0.9004   1.3498  -44.8782
 H9P  C16  C  C     0   0.569   1.5044   0.3583  -45.5496
 H9P  O1   O  O     0  -0.494   0.9870  -0.2195  -46.4966
 H9P  C17  C  CH1   0  -0.385   2.8971  -0.0092  -45.0655
 H9P  C22  C  CH3   0  -0.658   2.9207  -1.4596  -44.5920
 H9P  C18  C  CH2   0  -0.289   3.9060   0.1965  -46.1939
 H9P  N4   N  NR5   0  -0.401   3.9380   1.5662  -46.6636
 H9P  C21  C  CR15  0   0.095   4.5620   2.5989  -46.0567
 H9P  N5   N  N     0  -0.451   4.3473   3.7329  -46.6725
 H9P  C20  C  CR15  0  -0.218   3.5364   3.4222  -47.7271
 H9P  C19  C  CR15  0  -0.109   3.2678   2.0835  -47.7373
 H9P  H    H  HCH1  0   0.297  -0.4166   0.7925  -40.6331
 H9P  H12  H  HNH1  0   0.407  -2.7123  -1.0204  -40.2730
 H9P  H13  H  HCH2  0   0.273  -4.2982   0.9444  -38.6136
 H9P  H14  H  HCH2  0   0.254  -4.6922  -0.2069  -39.8655
 H9P  H16  H  HCH3  0   0.238  -6.3298   1.6457  -39.8670
 H9P  H15  H  HCH3  0   0.231  -5.0521   2.8366  -40.0766
 H9P  H17  H  HCH3  0   0.235  -5.4187   1.6978  -41.3722
 H9P  H10  H  HCH2  0   0.280  -0.5016  -2.2510  -40.4035
 H9P  H11  H  HCH2  0   0.294   0.9441  -1.2670  -40.5612
 H9P  H9   H  HCR6  0   0.266  -1.4241  -1.9569  -34.6016
 H9P  H42  H  HCR6  0   0.259   1.8855   1.4023  -36.2040
 H9P  H43  H  HCR6  0   0.252   1.3740   1.1910  -33.8010
 H9P  H5   H  HCH1  0   0.242   0.3032   0.2250  -32.0474
 H9P  H7   H  HCH3  0   0.230  -1.9971  -0.0312  -31.2010
 H9P  H6   H  HCH3  0   0.231  -1.9967   0.9623  -32.6592
 H9P  H8   H  HCH3  0   0.221  -2.5190  -0.7210  -32.7364
 H9P  H2   H  HCH3  0   0.231  -0.2658  -1.8827  -30.9140
 H9P  H4   H  HCH3  0   0.221  -0.7554  -2.6163  -32.4361
 H9P  H3   H  HCH3  0   0.231   0.9339  -2.1824  -32.1715
 H9P  H18  H  HNH1  0   0.404  -1.4197   1.5778  -42.5251
 H9P  H1   H  HCH1  0   0.261  -1.2850  -0.1979  -44.8842
 H9P  H31  H  HCH1  0   0.226  -3.5321   0.3864  -44.2494
 H9P  H40  H  HCH2  0   0.225  -3.2016   2.6434  -43.2531
 H9P  H41  H  HCH2  0   0.218  -2.8425   3.2964  -44.8431
 H9P  H38  H  HCH2  0   0.227  -5.1974   3.7087  -44.2515
 H9P  H39  H  HCH2  0   0.214  -5.4603   1.9999  -43.9651
 H9P  H36  H  HCH2  0   0.208  -4.7693   3.2908  -46.6438
 H9P  H37  H  HCH2  0   0.226  -6.3196   2.6047  -46.1979
 H9P  H34  H  HCH2  0   0.227  -4.9759   1.0285  -47.6060
 H9P  H35  H  HCH2  0   0.210  -5.3197   0.3524  -46.0251
 H9P  H32  H  HCH2  0   0.229  -2.9512  -0.0343  -46.6192
 H9P  H33  H  HCH2  0   0.215  -2.7154   1.6851  -46.8807
 H9P  H19  H  HCH2  0   0.260  -0.5802   2.7671  -44.7360
 H9P  H20  H  HCH2  0   0.256  -0.6231   1.8174  -46.2094
 H9P  H21  H  HNH1  0   0.403   1.3656   1.7407  -44.0760
 H9P  H22  H  HCH1  0   0.266   3.1862   0.6347  -44.2293
 H9P  H30  H  HCH3  0   0.245   2.2047  -1.6184  -43.7861
 H9P  H29  H  HCH3  0   0.233   2.6753  -2.1455  -45.4029
 H9P  H28  H  HCH3  0   0.242   3.9102  -1.7200  -44.2160
 H9P  H23  H  HCH2  0   0.270   3.6682  -0.4491  -47.0386
 H9P  H24  H  HCH2  0   0.280   4.9025  -0.0750  -45.8441
 H9P  H27  H  HCR5  0   0.277   5.1686   2.4610  -45.1732
 H9P  H26  H  HCR5  0   0.247   3.1939   4.1705  -48.4253
 H9P  H25  H  HCR5  0   0.287   2.6829   1.4676  -48.3997

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
 H9P  C20  C19  aromatic  1.365  0.020  1.365
 H9P  C20  N5   aromatic  1.366  0.020  1.366
 H9P  C19  N4   aromatic  1.367  0.020  1.367
 H9P  N5   C21  aromatic  1.308  0.020  1.308
 H9P  C25  C24  single    1.525  0.020  1.525
 H9P  C25  C26  single    1.525  0.020  1.525
 H9P  N4   C21  aromatic  1.351  0.020  1.351
 H9P  N4   C18  single    1.448  0.020  1.448
 H9P  C24  C23  single    1.529  0.020  1.529
 H9P  C18  C17  single    1.528  0.020  1.528
 H9P  O1   C16  double    1.224  0.020  1.224
 H9P  C26  C27  single    1.525  0.020  1.525
 H9P  C15  N3   single    1.444  0.020  1.444
 H9P  C15  C14  single    1.532  0.020  1.532
 H9P  C16  N3   single    1.341  0.020  1.341
 H9P  C16  C17  single    1.520  0.020  1.520
 H9P  C23  C14  single    1.537  0.020  1.537
 H9P  C23  C28  single    1.530  0.020  1.530
 H9P  C17  C22  single    1.526  0.020  1.526
 H9P  C14  N2   single    1.449  0.020  1.449
 H9P  C27  C28  single    1.527  0.020  1.527
 H9P  N2   C13  single    1.340  0.020  1.340
 H9P  O2   C13  double    1.221  0.020  1.221
 H9P  C13  C9   single    1.535  0.020  1.535
 H9P  C9   N1   single    1.448  0.020  1.448
 H9P  C9   C8   single    1.527  0.020  1.527
 H9P  C12  C11  single    1.521  0.020  1.521
 H9P  N1   C10  single    1.349  0.020  1.349
 H9P  C8   C7   single    1.492  0.020  1.492
 H9P  O    C10  double    1.224  0.020  1.224
 H9P  C10  C11  single    1.512  0.020  1.512
 H9P  C7   N    aromatic  1.285  0.020  1.285
 H9P  C7   S    aromatic  1.747  0.020  1.747
 H9P  N    C6   aromatic  1.375  0.020  1.375
 H9P  S    C5   aromatic  1.730  0.020  1.730
 H9P  C6   C5   aromatic  1.405  0.020  1.405
 H9P  C6   C29  aromatic  1.393  0.020  1.393
 H9P  C5   C4   aromatic  1.388  0.020  1.388
 H9P  C29  C30  aromatic  1.382  0.020  1.382
 H9P  C4   C3   aromatic  1.389  0.020  1.389
 H9P  C30  C3   aromatic  1.403  0.020  1.403
 H9P  C3   C1   single    1.512  0.020  1.512
 H9P  C1   C    single    1.528  0.020  1.528
 H9P  C1   C2   single    1.529  0.020  1.529
 H9P  C9   H    single    0.970  0.020  1.090
 H9P  N1   H12  single    0.860  0.020  1.020
 H9P  C11  H13  single    0.970  0.020  1.090
 H9P  C11  H14  single    0.970  0.020  1.090
 H9P  C12  H16  single    0.970  0.020  1.090
 H9P  C12  H15  single    0.970  0.020  1.090
 H9P  C12  H17  single    0.970  0.020  1.090
 H9P  C8   H10  single    0.970  0.020  1.090
 H9P  C8   H11  single    0.970  0.020  1.090
 H9P  C4   H9   single    0.930  0.020  1.080
 H9P  C29  H42  single    0.930  0.020  1.080
 H9P  C30  H43  single    0.930  0.020  1.080
 H9P  C1   H5   single    0.970  0.020  1.090
 H9P  C2   H7   single    0.970  0.020  1.090
 H9P  C2   H6   single    0.970  0.020  1.090
 H9P  C2   H8   single    0.970  0.020  1.090
 H9P  C    H2   single    0.970  0.020  1.090
 H9P  C    H4   single    0.970  0.020  1.090
 H9P  C    H3   single    0.970  0.020  1.090
 H9P  N2   H18  single    0.860  0.020  1.020
 H9P  C14  H1   single    0.970  0.020  1.090
 H9P  C23  H31  single    0.970  0.020  1.090
 H9P  C28  H40  single    0.970  0.020  1.090
 H9P  C28  H41  single    0.970  0.020  1.090
 H9P  C27  H38  single    0.970  0.020  1.090
 H9P  C27  H39  single    0.970  0.020  1.090
 H9P  C26  H36  single    0.970  0.020  1.090
 H9P  C26  H37  single    0.970  0.020  1.090
 H9P  C25  H34  single    0.970  0.020  1.090
 H9P  C25  H35  single    0.970  0.020  1.090
 H9P  C24  H32  single    0.970  0.020  1.090
 H9P  C24  H33  single    0.970  0.020  1.090
 H9P  C15  H19  single    0.970  0.020  1.090
 H9P  C15  H20  single    0.970  0.020  1.090
 H9P  N3   H21  single    0.860  0.020  1.020
 H9P  C17  H22  single    0.970  0.020  1.090
 H9P  C22  H30  single    0.970  0.020  1.090
 H9P  C22  H29  single    0.970  0.020  1.090
 H9P  C22  H28  single    0.970  0.020  1.090
 H9P  C18  H23  single    0.970  0.020  1.090
 H9P  C18  H24  single    0.970  0.020  1.090
 H9P  C21  H27  single    0.930  0.020  1.080
 H9P  C20  H26  single    0.930  0.020  1.080
 H9P  C19  H25  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
 H9P  N2   C13  C9   113.25  3.000
 H9P  C9   C13  O2   121.97  3.000
 H9P  N2   C13  O2   124.74  3.000
 H9P  H    C9   C8   108.56  3.000
 H9P  H    C9   N1   107.53  3.000
 H9P  C8   C9   N1   110.83  3.000
 H9P  H    C9   C13  109.12  3.000
 H9P  C8   C9   C13  111.35  3.000
 H9P  N1   C9   C13  109.35  3.000
 H9P  H12  N1   C10  118.45  3.000
 H9P  H12  N1   C9   117.56  3.000
 H9P  C10  N1   C9   123.55  3.000
 H9P  C11  C10  O    122.29  3.000
 H9P  C11  C10  N1   115.23  3.000
 H9P  O    C10  N1   122.47  3.000
 H9P  H14  C11  H13  105.99  3.000
 H9P  H14  C11  C12  110.35  3.000
 H9P  H13  C11  C12  109.82  3.000
 H9P  H14  C11  C10  110.53  3.000
 H9P  H13  C11  C10  107.14  3.000
 H9P  C12  C11  C10  112.74  3.000
 H9P  H17  C12  H15  108.04  3.000
 H9P  H17  C12  H16  107.69  3.000
 H9P  H15  C12  H16  107.78  3.000
 H9P  H17  C12  C11  111.48  3.000
 H9P  H15  C12  C11  111.61  3.000
 H9P  H16  C12  C11  110.09  3.000
 H9P  H11  C8   H10  107.17  3.000
 H9P  H11  C8   C7   108.47  3.000
 H9P  H10  C8   C7   110.65  3.000
 H9P  H11  C8   C9   108.95  3.000
 H9P  H10  C8   C9   110.51  3.000
 H9P  C7   C8   C9   110.98  3.000
 H9P  N    C7   S    115.49  3.000
 H9P  S    C7   C8   120.30  3.000
 H9P  N    C7   C8   124.19  3.000
 H9P  C5   S    C7    89.22  3.000
 H9P  C6   C5   C4   122.02  3.000
 H9P  C4   C5   S    129.18  3.000
 H9P  C6   C5   S    108.80  3.000
 H9P  H9   C4   C3   120.72  3.000
 H9P  H9   C4   C5   120.45  3.000
 H9P  C3   C4   C5   118.83  3.000
 H9P  C6   N    C7   111.39  3.000
 H9P  C29  C6   N    125.95  3.000
 H9P  C29  C6   C5   118.94  3.000
 H9P  N    C6   C5   115.11  3.000
 H9P  H42  C29  C30  121.05  3.000
 H9P  H42  C29  C6   120.02  3.000
 H9P  C30  C29  C6   118.93  3.000
 H9P  H43  C30  C3   118.81  3.000
 H9P  H43  C30  C29  119.03  3.000
 H9P  C3   C30  C29  122.16  3.000
 H9P  C1   C3   C30  120.24  3.000
 H9P  C1   C3   C4   120.63  3.000
 H9P  C30  C3   C4   119.12  3.000
 H9P  H5   C1   C    107.70  3.000
 H9P  H5   C1   C2   107.72  3.000
 H9P  C    C1   C2   110.94  3.000
 H9P  H5   C1   C3   107.22  3.000
 H9P  C2   C1   C3   110.94  3.000
 H9P  C    C1   C3   112.09  3.000
 H9P  H8   C2   H6   107.88  3.000
 H9P  H8   C2   H7   107.67  3.000
 H9P  H6   C2   H7   107.95  3.000
 H9P  H8   C2   C1   111.16  3.000
 H9P  H6   C2   C1   111.39  3.000
 H9P  H7   C2   C1   110.63  3.000
 H9P  H3   C    H4   107.90  3.000
 H9P  H3   C    H2   107.90  3.000
 H9P  H4   C    H2   107.43  3.000
 H9P  H3   C    C1   111.51  3.000
 H9P  H4   C    C1   111.49  3.000
 H9P  H2   C    C1   110.44  3.000
 H9P  H18  N2   C14  117.68  3.000
 H9P  H18  N2   C13  117.43  3.000
 H9P  C14  N2   C13  124.76  3.000
 H9P  H1   C14  C15  107.93  3.000
 H9P  H1   C14  C23  107.04  3.000
 H9P  C15  C14  C23  114.55  3.000
 H9P  H1   C14  N2   106.65  3.000
 H9P  C23  C14  N2   111.11  3.000
 H9P  C15  C14  N2   109.21  3.000
 H9P  H31  C23  C24  106.96  3.000
 H9P  H31  C23  C28  107.28  3.000
 H9P  C24  C23  C28  110.16  3.000
 H9P  H31  C23  C14  105.41  3.000
 H9P  C28  C23  C14  114.69  3.000
 H9P  C24  C23  C14  111.83  3.000
 H9P  H41  C28  H40  106.68  3.000
 H9P  H41  C28  C27  109.00  3.000
 H9P  H40  C28  C27  109.11  3.000
 H9P  H41  C28  C23  110.05  3.000
 H9P  H40  C28  C23  111.01  3.000
 H9P  C27  C28  C23  110.88  3.000
 H9P  H39  C27  H38  106.42  3.000
 H9P  H39  C27  C26  109.39  3.000
 H9P  H38  C27  C26  110.37  3.000
 H9P  H39  C27  C28  109.08  3.000
 H9P  H38  C27  C28  109.87  3.000
 H9P  C26  C27  C28  111.57  3.000
 H9P  H37  C26  H36  106.47  3.000
 H9P  H37  C26  C25  110.33  3.000
 H9P  H36  C26  C25  109.23  3.000
 H9P  H37  C26  C27  110.25  3.000
 H9P  H36  C26  C27  109.21  3.000
 H9P  C25  C26  C27  111.22  3.000
 H9P  H35  C25  H34  106.54  3.000
 H9P  H35  C25  C24  109.18  3.000
 H9P  H34  C25  C24  110.04  3.000
 H9P  H35  C25  C26  109.40  3.000
 H9P  H34  C25  C26  110.37  3.000
 H9P  C24  C25  C26  111.19  3.000
 H9P  H33  C24  H32  106.59  3.000
 H9P  H33  C24  C25  108.81  3.000
 H9P  H32  C24  C25  110.19  3.000
 H9P  H33  C24  C23  110.12  3.000
 H9P  H32  C24  C23  109.97  3.000
 H9P  C25  C24  C23  111.06  3.000
 H9P  H20  C15  H19  107.07  3.000
 H9P  H20  C15  N3   109.26  3.000
 H9P  H19  C15  N3   107.45  3.000
 H9P  H20  C15  C14  110.34  3.000
 H9P  H19  C15  C14  110.63  3.000
 H9P  N3   C15  C14  111.93  3.000
 H9P  H21  N3   C16  118.56  3.000
 H9P  H21  N3   C15  117.83  3.000
 H9P  C16  N3   C15  123.04  3.000
 H9P  C17  C16  O1   121.31  3.000
 H9P  C17  C16  N3   115.60  3.000
 H9P  O1   C16  N3   123.08  3.000
 H9P  H22  C17  C18  108.10  3.000
 H9P  H22  C17  C22  108.55  3.000
 H9P  C18  C17  C22  110.30  3.000
 H9P  H22  C17  C16  110.08  3.000
 H9P  C22  C17  C16  110.06  3.000
 H9P  C18  C17  C16  109.72  3.000
 H9P  H28  C22  H29  108.10  3.000
 H9P  H28  C22  H30  107.85  3.000
 H9P  H29  C22  H30  108.09  3.000
 H9P  H28  C22  C17  110.37  3.000
 H9P  H29  C22  C17  111.33  3.000
 H9P  H30  C22  C17  110.97  3.000
 H9P  H24  C18  H23  107.49  3.000
 H9P  H24  C18  N4   108.62  3.000
 H9P  H23  C18  N4   108.29  3.000
 H9P  H24  C18  C17  109.46  3.000
 H9P  H23  C18  C17  110.41  3.000
 H9P  N4   C18  C17  112.43  3.000
 H9P  C19  N4   C21  106.86  3.000
 H9P  C21  N4   C18  125.98  3.000
 H9P  C19  N4   C18  126.99  3.000
 H9P  H27  C21  N5   125.99  3.000
 H9P  H27  C21  N4   121.95  3.000
 H9P  N5   C21  N4   112.05  3.000
 H9P  C20  N5   C21  105.29  3.000
 H9P  H26  C20  C19  127.77  3.000
 H9P  H26  C20  N5   122.02  3.000
 H9P  C19  C20  N5   110.21  3.000
 H9P  H25  C19  C20  132.22  3.000
 H9P  H25  C19  N4   122.19  3.000
 H9P  C20  C19  N4   105.59  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
 H9P  CONST_01  C5   C6   N    C7      0.00   0.0  0
 H9P  CONST_02  C29  C6   N    C7    180.00   0.0  0
 H9P  CONST_03  C6   C5   S    C7      0.00   0.0  0
 H9P  CONST_04  C4   C5   S    C7    180.00   0.0  0
 H9P  CONST_05  C6   N    C7   S       0.00   0.0  0
 H9P  CONST_06  N    C6   C5   S       0.00   0.0  0
 H9P  CONST_07  C29  C6   C5   S     180.00   0.0  0
 H9P  CONST_08  C3   C4   C5   S     180.00   0.0  0
 H9P  CONST_09  N    C7   S    C5      0.00   0.0  0
 H9P  CONST_10  C30  C29  C6   C5      0.00   0.0  0
 H9P  CONST_11  C30  C3   C4   C5      0.00   0.0  0
 H9P  CONST_12  N    C6   C5   C4    180.00   0.0  0
 H9P  CONST_13  C29  C6   C5   C4      0.00   0.0  0
 H9P  CONST_14  C29  C30  C3   C4      0.00   0.0  0
 H9P  CONST_15  C30  C29  C6   N     180.00   0.0  0
 H9P  CONST_16  C3   C4   C5   C6      0.00   0.0  0
 H9P  CONST_17  C3   C30  C29  C6      0.00   0.0  0
 H9P  CONST_18  N5   C20  C19  N4      0.00   0.0  0
 H9P  CONST_19  C20  N5   C21  N4      0.00   0.0  0
 H9P  CONST_20  C19  C20  N5   C21     0.00   0.0  0
 H9P  CONST_21  C20  C19  N4   C21     0.00   0.0  0
 H9P  CONST_22  C19  N4   C21  N5      0.00   0.0  0
 H9P  CONST_23  C6   N    C7   C8    180.00   0.0  0
 H9P  CONST_24  C5   S    C7   C8    180.00   0.0  0
 H9P  CONST_25  C1   C3   C4   C5    180.00   0.0  0
 H9P  CONST_26  C1   C3   C30  C29   180.00   0.0  0
 H9P  CONST_27  C20  C19  N4   C18   180.00   0.0  0
 H9P  CONST_28  N5   C21  N4   C18   180.00   0.0  0
 H9P  CONST_29  H9   C4   C5   S       0.00   0.0  0
 H9P  CONST_30  H42  C29  C6   C5    180.00   0.0  0
 H9P  CONST_31  H43  C30  C3   C4    180.00   0.0  0
 H9P  CONST_32  H26  C20  C19  N4    180.00   0.0  0
 H9P  CONST_33  H25  C19  N4   C21   180.00   0.0  0
 H9P  CONST_34  H27  C21  N5   C20   180.00   0.0  0
 H9P  CONST_35  C14  N2   C13  O2      0.00   0.0  0
 H9P  CONST_36  C14  N2   C13  C9    180.00   0.0  0
 H9P  CONST_37  O    C10  N1   C9      0.00   0.0  0
 H9P  CONST_38  C11  C10  N1   C9    180.00   0.0  0
 H9P  CONST_39  O1   C16  N3   C15     0.00   0.0  0
 H9P  CONST_40  C17  C16  N3   C15   180.00   0.0  0
 H9P  CONST_41  H18  N2   C13  O2    180.00   0.0  0
 H9P  CONST_42  H12  N1   C10  O     180.00   0.0  0
 H9P  CONST_43  H21  N3   C16  O1    180.00   0.0  0
 H9P  Var_01    C26  C25  C24  C23    56.47  30.0  1
 H9P  Var_02    C26  C27  C28  C23   -55.89  30.0  1
 H9P  Var_03    C25  C26  C27  C28    54.67  30.0  1
 H9P  Var_04    C24  C25  C26  C27   -54.81  30.0  1
 H9P  Var_05    N    C7   C8   C9    -75.02  30.0  2
 H9P  Var_06    C    C1   C3   C4     58.68  30.0  2
 H9P  Var_07    C19  N4   C18  C17   -96.05  30.0  2
 H9P  Var_08    H2   C    C1   C3    176.42  30.0  3
 H9P  Var_09    H7   C2   C1   C3   -175.87  30.0  3
 H9P  Var_10    C12  C11  C10  N1   -144.98  30.0  3
 H9P  Var_11    C16  N3   C15  C14    78.29  30.0  3
 H9P  Var_12    H16  C12  C11  C10  -179.40  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
 H9P  chir_01  C9   C13  N1   C8   negativ
 H9P  chir_02  C14  N2   C15  C23  positiv
 H9P  chir_03  C23  C24  C14  C28  negativ
 H9P  chir_04  C17  C18  C16  C22  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
 H9P  plan-1  C18  0.020
 H9P  plan-1  N4   0.020
 H9P  plan-1  C21  0.020
 H9P  plan-1  N5   0.020
 H9P  plan-1  C20  0.020
 H9P  plan-1  C19  0.020
 H9P  plan-1  H27  0.020
 H9P  plan-1  H26  0.020
 H9P  plan-1  H25  0.020
 H9P  plan-2  C8   0.020
 H9P  plan-2  C7   0.020
 H9P  plan-2  S    0.020
 H9P  plan-2  C5   0.020
 H9P  plan-2  C4   0.020
 H9P  plan-2  N    0.020
 H9P  plan-2  C6   0.020
 H9P  plan-2  C29  0.020
 H9P  plan-2  C30  0.020
 H9P  plan-2  C3   0.020
 H9P  plan-2  C1   0.020
 H9P  plan-2  H9   0.020
 H9P  plan-2  H42  0.020
 H9P  plan-2  H43  0.020
 H9P  plan-3  C9   0.020
 H9P  plan-3  N1   0.020
 H9P  plan-3  C10  0.020
 H9P  plan-3  O    0.020
 H9P  plan-3  C11  0.020
 H9P  plan-3  H12  0.020
 H9P  plan-4  C15  0.020
 H9P  plan-4  N3   0.020
 H9P  plan-4  C16  0.020
 H9P  plan-4  O1   0.020
 H9P  plan-4  C17  0.020
 H9P  plan-4  H21  0.020
 H9P  plan-5  O2   0.020
 H9P  plan-5  C13  0.020
 H9P  plan-5  C9   0.020
 H9P  plan-5  N2   0.020
 H9P  plan-5  C14  0.020
 H9P  plan-5  H18  0.020

