# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 13 20:33:39 2022
#   Inital geometry file: a 199 line input string
#   Ligand name: (2S)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-4-(dimethylamino)-2-methylbutanamide
#   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)CCN(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
 H9M  H9M  (2S)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-4-(dimethylamino)-2-methylbutanamide  ligand  89  40  .  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_H9M
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
 H9M  S    S  S2    0   0.221   1.4035  -1.3929  38.1385
 H9M  O2   O  O     0  -0.487   2.1636  -1.6552  43.3979
 H9M  N    N  N     0  -0.394  -0.6905  -0.3247  39.1941
 H9M  C7   C  CR5   0   0.062   0.3811  -0.9694  39.4940
 H9M  C6   C  CR56  0   0.329  -0.7873  -0.1096  37.8388
 H9M  C5   C  CR56  0  -0.219   0.2715  -0.6279  37.0770
 H9M  C4   C  CR16  0  -0.342   0.3217  -0.4870  35.6969
 H9M  C3   C  CR6   0   0.153  -0.7092   0.1858  35.0539
 H9M  C2   C  CH3   0  -0.643   0.5196   1.1634  33.0890
 H9M  O1   O  O     0  -0.496  -0.9399   0.1026  43.7105
 H9M  O    O  O     0  -0.480   3.5673   1.6247  40.3386
 H9M  C1   C  CH1   0  -0.323  -0.6950   0.3592  33.5517
 H9M  C    C  CH3   0  -0.642  -0.7689  -0.9881  32.8337
 H9M  C8   C  CH2   0  -0.536   0.7819  -1.3092  40.8878
 H9M  C9   C  CH1   0  -0.237   1.8658  -0.3548  41.3974
 H9M  C14  C  CH1   0  -0.046   2.4185   0.7033  45.0068
 H9M  C13  C  C     0   0.600   2.0934  -0.5431  42.8979
 H9M  C12  C  CH3   0  -0.657   6.1235   1.0855  39.2325
 H9M  C11  C  CH2   0  -0.574   5.0944  -0.0095  39.4491
 H9M  N2   N  NH1   0  -0.643   2.2640   0.6020  43.5685
 H9M  C23  C  CH1   0  -0.272   3.1910   1.9874  45.3395
 H9M  C28  C  CH2   0  -0.410   4.5443   2.0152  44.6187
 H9M  C27  C  CH2   0  -0.429   5.3513   3.2630  44.9587
 H9M  C26  C  CH2   0  -0.428   5.5562   3.4040  46.4613
 H9M  C25  C  CH2   0  -0.427   4.2159   3.3904  47.1844
 H9M  C24  C  CH2   0  -0.429   3.4055   2.1434  46.8465
 H9M  C15  C  CH2   0  -0.323   1.0334   0.5965  45.6674
 H9M  N3   N  NH1   0  -0.626   0.0941   1.5421  45.1158
 H9M  C16  C  C     0   0.570  -0.7637   1.2426  44.1223
 H9M  C17  C  CH1   0  -0.372  -1.4949   2.4252  43.5082
 H9M  C22  C  CH3   0  -0.657  -1.0122   2.5926  42.0664
 H9M  C18  C  CH2   0  -0.428  -3.0080   2.2267  43.5616
 H9M  C19  C  CH2   0  -0.257  -3.5524   2.2065  44.9846
 H9M  N4   N  NT    0  -0.405  -5.0026   2.1631  45.0446
 H9M  C21  C  CH3   0  -0.524  -5.5351   0.8979  44.5860
 H9M  C20  C  CH3   0  -0.517  -5.4722   2.4548  46.3818
 H9M  N1   N  NH1   0  -0.634   3.1135  -0.5584  40.7030
 H9M  C29  C  CR16  0  -0.298  -1.8207   0.5628  37.1903
 H9M  C30  C  CR16  0  -0.326  -1.7686   0.7011  35.8163
 H9M  H9   H  HCR6  0   0.265   1.1528  -0.8947  35.1341
 H9M  H7   H  HCH3  0   0.231   0.5586   2.1395  33.5734
 H9M  H6   H  HCH3  0   0.221   1.4516   0.6408  33.3118
 H9M  H8   H  HCH3  0   0.230   0.4824   1.3254  32.0107
 H9M  H5   H  HCH1  0   0.242  -1.5911   0.9264  33.2825
 H9M  H4   H  HCH3  0   0.231  -1.6437  -1.5576  33.1491
 H9M  H2   H  HCH3  0   0.230  -0.8344  -0.8431  31.7542
 H9M  H3   H  HCH3  0   0.221   0.1164  -1.5960  33.0307
 H9M  H11  H  HCH2  0   0.292  -0.1010  -1.2120  41.5195
 H9M  H10  H  HCH2  0   0.281   1.1283  -2.3428  40.9550
 H9M  H    H  HCH1  0   0.296   1.5439   0.6680  41.1968
 H9M  H1   H  HCH1  0   0.250   3.0133  -0.1479  45.3512
 H9M  H16  H  HCH3  0   0.234   6.9729   0.6933  38.6745
 H9M  H17  H  HCH3  0   0.228   5.7123   1.9185  38.6644
 H9M  H15  H  HCH3  0   0.228   6.5001   1.4763  40.1775
 H9M  H14  H  HCH2  0   0.258   5.5446  -0.8631  39.9624
 H9M  H13  H  HCH2  0   0.270   4.7478  -0.3961  38.4850
 H9M  H18  H  HNH1  0   0.404   2.1210   1.4648  43.0663
 H9M  H34  H  HCH1  0   0.221   2.6041   2.8490  44.9885
 H9M  H44  H  HCH2  0   0.231   4.4066   1.9569  43.5370
 H9M  H43  H  HCH2  0   0.209   5.1133   1.1229  44.9065
 H9M  H42  H  HCH2  0   0.226   6.3131   3.2315  44.4411
 H9M  H41  H  HCH2  0   0.209   4.8245   4.1465  44.5818
 H9M  H39  H  HCH2  0   0.208   6.1742   2.5754  46.8240
 H9M  H40  H  HCH2  0   0.225   6.1015   4.3231  46.6886
 H9M  H37  H  HCH2  0   0.227   4.3631   3.4502  48.2653
 H9M  H38  H  HCH2  0   0.210   3.6435   4.2799  46.8998
 H9M  H36  H  HCH2  0   0.235   2.4512   2.1901  47.3754
 H9M  H35  H  HCH2  0   0.213   3.9287   1.2564  47.2234
 H9M  H20  H  HCH2  0   0.263   0.6431  -0.4076  45.5140
 H9M  H19  H  HCH2  0   0.263   1.1067   0.7427  46.7445
 H9M  H21  H  HNH1  0   0.401   0.1813   2.5067  45.3927
 H9M  H47  H  HCH1  0   0.245  -1.2424   3.3383  44.0580
 H9M  H48  H  HCH3  0   0.239   0.0674   2.7465  42.0200
 H9M  H33  H  HCH3  0   0.224  -1.2527   1.7154  41.4647
 H9M  H32  H  HCH3  0   0.238  -1.4907   3.4577  41.6070
 H9M  H23  H  HCH2  0   0.231  -3.4846   3.0461  43.0169
 H9M  H22  H  HCH2  0   0.228  -3.2605   1.3077  43.0279
 H9M  H25  H  HCH2  0   0.189  -3.1071   1.3686  45.5515
 H9M  H24  H  HCH2  0   0.225  -3.2262   3.1218  45.4875
 H9M  H31  H  HCH3  0   0.232  -6.6244   0.9130  44.6431
 H9M  H29  H  HCH3  0   0.235  -5.2683   0.7129  43.5459
 H9M  H30  H  HCH3  0   0.188  -5.1810   0.0405  45.1813
 H9M  H27  H  HCH3  0   0.230  -6.5631   2.4696  46.4002
 H9M  H28  H  HCH3  0   0.188  -5.1380   1.7210  47.1327
 H9M  H26  H  HCH3  0   0.230  -5.1203   3.4376  46.6993
 H9M  H12  H  HNH1  0   0.406   3.4664  -1.5023  40.6425
 H9M  H45  H  HCR6  0   0.259  -2.6454   0.9697  37.7614
 H9M  H46  H  HCR6  0   0.252  -2.5697   1.2244  35.3083
 H9M  C10  C  C     0   0.561   3.8697   0.4494  40.2102

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
 H9M  C2   C1   single    1.528  0.020  1.528
 H9M  C    C1   single    1.528  0.020  1.528
 H9M  C1   C3   single    1.512  0.020  1.512
 H9M  C3   C30  aromatic  1.403  0.020  1.403
 H9M  C3   C4   aromatic  1.389  0.020  1.389
 H9M  C30  C29  aromatic  1.382  0.020  1.382
 H9M  C4   C5   aromatic  1.388  0.020  1.388
 H9M  C29  C6   aromatic  1.393  0.020  1.393
 H9M  C5   C6   aromatic  1.404  0.020  1.404
 H9M  C5   S    aromatic  1.730  0.020  1.730
 H9M  C6   N    aromatic  1.376  0.020  1.376
 H9M  S    C7   aromatic  1.750  0.020  1.750
 H9M  N    C7   aromatic  1.286  0.020  1.286
 H9M  C7   C8   single    1.490  0.020  1.490
 H9M  C11  C10  single    1.513  0.020  1.513
 H9M  C11  C12  single    1.518  0.020  1.518
 H9M  C10  N1   single    1.353  0.020  1.353
 H9M  C10  O    double    1.220  0.020  1.220
 H9M  N1   C9   single    1.442  0.020  1.442
 H9M  C8   C9   single    1.531  0.020  1.531
 H9M  C9   C13  single    1.529  0.020  1.529
 H9M  C13  O2   double    1.221  0.020  1.221
 H9M  C13  N2   single    1.338  0.020  1.338
 H9M  C22  C17  single    1.530  0.020  1.530
 H9M  N2   C14  single    1.450  0.020  1.450
 H9M  C28  C27  single    1.524  0.020  1.524
 H9M  C28  C23  single    1.533  0.020  1.533
 H9M  C17  C18  single    1.527  0.020  1.527
 H9M  C17  C16  single    1.520  0.020  1.520
 H9M  C27  C26  single    1.523  0.020  1.523
 H9M  C14  C23  single    1.535  0.020  1.535
 H9M  C14  C15  single    1.538  0.020  1.538
 H9M  C23  C24  single    1.530  0.020  1.530
 H9M  N3   C16  single    1.346  0.020  1.346
 H9M  N3   C15  single    1.443  0.020  1.443
 H9M  C18  C19  single    1.524  0.020  1.524
 H9M  C16  O1   double    1.225  0.020  1.225
 H9M  C19  N4   single    1.452  0.020  1.452
 H9M  C26  C25  single    1.523  0.020  1.523
 H9M  C24  C25  single    1.525  0.020  1.525
 H9M  N4   C20  single    1.447  0.020  1.447
 H9M  N4   C21  single    1.447  0.020  1.447
 H9M  C4   H9   single    0.930  0.020  1.080
 H9M  C2   H7   single    0.970  0.020  1.090
 H9M  C2   H6   single    0.970  0.020  1.090
 H9M  C2   H8   single    0.970  0.020  1.090
 H9M  C1   H5   single    0.970  0.020  1.090
 H9M  C    H4   single    0.970  0.020  1.090
 H9M  C    H2   single    0.970  0.020  1.090
 H9M  C    H3   single    0.970  0.020  1.090
 H9M  C8   H11  single    0.970  0.020  1.090
 H9M  C8   H10  single    0.970  0.020  1.090
 H9M  C9   H    single    0.970  0.020  1.090
 H9M  C14  H1   single    0.970  0.020  1.090
 H9M  C12  H16  single    0.970  0.020  1.090
 H9M  C12  H17  single    0.970  0.020  1.090
 H9M  C12  H15  single    0.970  0.020  1.090
 H9M  C11  H14  single    0.970  0.020  1.090
 H9M  C11  H13  single    0.970  0.020  1.090
 H9M  N2   H18  single    0.860  0.020  1.020
 H9M  C23  H34  single    0.970  0.020  1.090
 H9M  C28  H44  single    0.970  0.020  1.090
 H9M  C28  H43  single    0.970  0.020  1.090
 H9M  C27  H42  single    0.970  0.020  1.090
 H9M  C27  H41  single    0.970  0.020  1.090
 H9M  C26  H39  single    0.970  0.020  1.090
 H9M  C26  H40  single    0.970  0.020  1.090
 H9M  C25  H37  single    0.970  0.020  1.090
 H9M  C25  H38  single    0.970  0.020  1.090
 H9M  C24  H36  single    0.970  0.020  1.090
 H9M  C24  H35  single    0.970  0.020  1.090
 H9M  C15  H20  single    0.970  0.020  1.090
 H9M  C15  H19  single    0.970  0.020  1.090
 H9M  N3   H21  single    0.860  0.020  1.020
 H9M  C17  H47  single    0.970  0.020  1.090
 H9M  C22  H48  single    0.970  0.020  1.090
 H9M  C22  H33  single    0.970  0.020  1.090
 H9M  C22  H32  single    0.970  0.020  1.090
 H9M  C18  H23  single    0.970  0.020  1.090
 H9M  C18  H22  single    0.970  0.020  1.090
 H9M  C19  H25  single    0.970  0.020  1.090
 H9M  C19  H24  single    0.970  0.020  1.090
 H9M  C21  H31  single    0.970  0.020  1.090
 H9M  C21  H29  single    0.970  0.020  1.090
 H9M  C21  H30  single    0.970  0.020  1.090
 H9M  C20  H27  single    0.970  0.020  1.090
 H9M  C20  H28  single    0.970  0.020  1.090
 H9M  C20  H26  single    0.970  0.020  1.090
 H9M  N1   H12  single    0.860  0.020  1.020
 H9M  C29  H45  single    0.930  0.020  1.080
 H9M  C30  H46  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
 H9M  C5   S    C7    89.19  3.000
 H9M  C6   N    C7   111.52  3.000
 H9M  C8   C7   N    123.84  3.000
 H9M  C8   C7   S    120.82  3.000
 H9M  N    C7   S    115.31  3.000
 H9M  C29  C6   C5   119.02  3.000
 H9M  C5   C6   N    115.08  3.000
 H9M  C29  C6   N    125.89  3.000
 H9M  C4   C5   C6   121.97  3.000
 H9M  C6   C5   S    108.89  3.000
 H9M  C4   C5   S    129.14  3.000
 H9M  H9   C4   C3   120.75  3.000
 H9M  H9   C4   C5   120.40  3.000
 H9M  C3   C4   C5   118.85  3.000
 H9M  C30  C3   C1   120.31  3.000
 H9M  C30  C3   C4   119.13  3.000
 H9M  C1   C3   C4   120.56  3.000
 H9M  H8   C2   H6   107.57  3.000
 H9M  H8   C2   H7   107.90  3.000
 H9M  H6   C2   H7   107.90  3.000
 H9M  H8   C2   C1   110.50  3.000
 H9M  H6   C2   C1   111.39  3.000
 H9M  H7   C2   C1   111.41  3.000
 H9M  H5   C1   C    107.57  3.000
 H9M  H5   C1   C2   107.67  3.000
 H9M  C    C1   C2   111.10  3.000
 H9M  H5   C1   C3   107.23  3.000
 H9M  C    C1   C3   111.42  3.000
 H9M  C2   C1   C3   111.62  3.000
 H9M  H3   C    H2   107.53  3.000
 H9M  H3   C    H4   107.91  3.000
 H9M  H2   C    H4   107.91  3.000
 H9M  H3   C    C1   111.52  3.000
 H9M  H2   C    C1   110.52  3.000
 H9M  H4   C    C1   111.30  3.000
 H9M  H10  C8   H11  107.80  3.000
 H9M  H10  C8   C9   110.17  3.000
 H9M  H11  C8   C9   108.96  3.000
 H9M  H10  C8   C7   111.03  3.000
 H9M  H11  C8   C7   107.70  3.000
 H9M  C9   C8   C7   111.08  3.000
 H9M  H    C9   N1   107.40  3.000
 H9M  H    C9   C13  109.87  3.000
 H9M  N1   C9   C13  109.04  3.000
 H9M  H    C9   C8   108.31  3.000
 H9M  C13  C9   C8   110.80  3.000
 H9M  N1   C9   C8   111.35  3.000
 H9M  H1   C14  C15  107.47  3.000
 H9M  H1   C14  C23  108.00  3.000
 H9M  C15  C14  C23  114.72  3.000
 H9M  H1   C14  N2   108.41  3.000
 H9M  C15  C14  N2   108.98  3.000
 H9M  C23  C14  N2   109.09  3.000
 H9M  N2   C13  C9   113.92  3.000
 H9M  N2   C13  O2   124.53  3.000
 H9M  C9   C13  O2   121.49  3.000
 H9M  H15  C12  H17  107.97  3.000
 H9M  H15  C12  H16  107.68  3.000
 H9M  H17  C12  H16  107.61  3.000
 H9M  H15  C12  C11  111.66  3.000
 H9M  H17  C12  C11  111.73  3.000
 H9M  H16  C12  C11  110.00  3.000
 H9M  H13  C11  H14  105.55  3.000
 H9M  H13  C11  C10  107.08  3.000
 H9M  H14  C11  C10  109.51  3.000
 H9M  H13  C11  C12  110.09  3.000
 H9M  H14  C11  C12  110.56  3.000
 H9M  C10  C11  C12  113.68  3.000
 H9M  H18  N2   C13  117.68  3.000
 H9M  H18  N2   C14  116.69  3.000
 H9M  C13  N2   C14  124.79  3.000
 H9M  H34  C23  C24  108.01  3.000
 H9M  H34  C23  C28  107.86  3.000
 H9M  C24  C23  C28  109.72  3.000
 H9M  H34  C23  C14  108.51  3.000
 H9M  C24  C23  C14  111.67  3.000
 H9M  C28  C23  C14  110.94  3.000
 H9M  H43  C28  H44  106.38  3.000
 H9M  H43  C28  C27  109.44  3.000
 H9M  H44  C28  C27  109.35  3.000
 H9M  H43  C28  C23  108.65  3.000
 H9M  H44  C28  C23  110.69  3.000
 H9M  C27  C28  C23  112.16  3.000
 H9M  H41  C27  H42  106.48  3.000
 H9M  H41  C27  C26  109.23  3.000
 H9M  H42  C27  C26  110.59  3.000
 H9M  H41  C27  C28  109.20  3.000
 H9M  H42  C27  C28  109.68  3.000
 H9M  C26  C27  C28  111.53  3.000
 H9M  H40  C26  H39  106.61  3.000
 H9M  H40  C26  C25  110.36  3.000
 H9M  H39  C26  C25  109.43  3.000
 H9M  H40  C26  C27  110.50  3.000
 H9M  H39  C26  C27  109.42  3.000
 H9M  C25  C26  C27  110.44  3.000
 H9M  H38  C25  H37  106.44  3.000
 H9M  H38  C25  C24  109.19  3.000
 H9M  H37  C25  C24  109.60  3.000
 H9M  H38  C25  C26  109.23  3.000
 H9M  H37  C25  C26  110.53  3.000
 H9M  C24  C25  C26  111.70  3.000
 H9M  H35  C24  H36  106.56  3.000
 H9M  H35  C24  C25  109.37  3.000
 H9M  H36  C24  C25  108.79  3.000
 H9M  H35  C24  C23  108.84  3.000
 H9M  H36  C24  C23  111.03  3.000
 H9M  C25  C24  C23  112.09  3.000
 H9M  H19  C15  H20  106.70  3.000
 H9M  H19  C15  N3   109.51  3.000
 H9M  H20  C15  N3   108.50  3.000
 H9M  H19  C15  C14  110.78  3.000
 H9M  H20  C15  C14  109.06  3.000
 H9M  N3   C15  C14  112.12  3.000
 H9M  H21  N3   C16  118.10  3.000
 H9M  H21  N3   C15  117.79  3.000
 H9M  C16  N3   C15  123.45  3.000
 H9M  C17  C16  N3   115.57  3.000
 H9M  N3   C16  O1   123.15  3.000
 H9M  C17  C16  O1   121.27  3.000
 H9M  H47  C17  C18  108.62  3.000
 H9M  H47  C17  C22  108.01  3.000
 H9M  C18  C17  C22  111.09  3.000
 H9M  H47  C17  C16  109.57  3.000
 H9M  C18  C17  C16  111.19  3.000
 H9M  C22  C17  C16  108.31  3.000
 H9M  H32  C22  H33  108.00  3.000
 H9M  H32  C22  H48  107.72  3.000
 H9M  H33  C22  H48  107.95  3.000
 H9M  H32  C22  C17  110.21  3.000
 H9M  H33  C22  C17  111.25  3.000
 H9M  H48  C22  C17  111.57  3.000
 H9M  H22  C18  H23  106.64  3.000
 H9M  H22  C18  C19  111.26  3.000
 H9M  H23  C18  C19  108.63  3.000
 H9M  H22  C18  C17  108.74  3.000
 H9M  H23  C18  C17  108.49  3.000
 H9M  C19  C18  C17  112.86  3.000
 H9M  H24  C19  H25  106.16  3.000
 H9M  H24  C19  N4   107.69  3.000
 H9M  H25  C19  N4   111.01  3.000
 H9M  H24  C19  C18  108.16  3.000
 H9M  H25  C19  C18  110.18  3.000
 H9M  N4   C19  C18  113.31  3.000
 H9M  C20  N4   C21  110.46  3.000
 H9M  C21  N4   C19  112.37  3.000
 H9M  C20  N4   C19  110.87  3.000
 H9M  H30  C21  H29  107.75  3.000
 H9M  H30  C21  H31  107.66  3.000
 H9M  H29  C21  H31  107.27  3.000
 H9M  H30  C21  N4   113.00  3.000
 H9M  H29  C21  N4   111.15  3.000
 H9M  H31  C21  N4   109.80  3.000
 H9M  H26  C20  H28  107.69  3.000
 H9M  H26  C20  H27  107.78  3.000
 H9M  H28  C20  H27  107.51  3.000
 H9M  H26  C20  N4   110.22  3.000
 H9M  H28  C20  N4   113.39  3.000
 H9M  H27  C20  N4   110.05  3.000
 H9M  H12  N1   C10  118.64  3.000
 H9M  H12  N1   C9   117.59  3.000
 H9M  C10  N1   C9   123.63  3.000
 H9M  H45  C29  C30  121.04  3.000
 H9M  H45  C29  C6   120.07  3.000
 H9M  C30  C29  C6   118.90  3.000
 H9M  H46  C30  C29  119.12  3.000
 H9M  H46  C30  C3   118.75  3.000
 H9M  C29  C30  C3   122.13  3.000
 H9M  N1   C10  C11  114.19  3.000
 H9M  N1   C10  O    122.72  3.000
 H9M  C11  C10  O    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
 H9M  CONST_01  C3   C4   C5   S     180.00   0.0  0
 H9M  CONST_02  C29  C6   C5   S     180.00   0.0  0
 H9M  CONST_03  N    C6   C5   S       0.00   0.0  0
 H9M  CONST_04  C6   N    C7   S       0.00   0.0  0
 H9M  CONST_05  C30  C29  C6   N     180.00   0.0  0
 H9M  CONST_06  C4   C5   C6   N     180.00   0.0  0
 H9M  CONST_07  C5   S    C7   N       0.00   0.0  0
 H9M  CONST_08  C4   C5   S    C7    180.00   0.0  0
 H9M  CONST_09  C6   C5   S    C7      0.00   0.0  0
 H9M  CONST_10  C29  C6   N    C7    180.00   0.0  0
 H9M  CONST_11  C5   C6   N    C7      0.00   0.0  0
 H9M  CONST_12  C3   C30  C29  C6      0.00   0.0  0
 H9M  CONST_13  C3   C4   C5   C6      0.00   0.0  0
 H9M  CONST_14  C30  C3   C4   C5      0.00   0.0  0
 H9M  CONST_15  C30  C29  C6   C5      0.00   0.0  0
 H9M  CONST_16  C29  C30  C3   C4      0.00   0.0  0
 H9M  CONST_17  C29  C6   C5   C4      0.00   0.0  0
 H9M  CONST_18  C8   C7   N    C6    180.00   0.0  0
 H9M  CONST_19  C1   C3   C4   C5    180.00   0.0  0
 H9M  CONST_20  C8   C7   S    C5    180.00   0.0  0
 H9M  CONST_21  C29  C30  C3   C1    180.00   0.0  0
 H9M  CONST_22  H9   C4   C5   S       0.00   0.0  0
 H9M  CONST_23  H45  C29  C6   N       0.00   0.0  0
 H9M  CONST_24  H46  C30  C29  C6    180.00   0.0  0
 H9M  CONST_25  C14  N2   C13  O2      0.00   0.0  0
 H9M  CONST_26  C15  N3   C16  O1      0.00   0.0  0
 H9M  CONST_27  C9   N1   C10  O       0.00   0.0  0
 H9M  CONST_28  C11  C10  N1   C9    180.00   0.0  0
 H9M  CONST_29  C14  N2   C13  C9    180.00   0.0  0
 H9M  CONST_30  C17  C16  N3   C15   180.00   0.0  0
 H9M  CONST_31  H18  N2   C13  O2    180.00   0.0  0
 H9M  CONST_32  H21  N3   C16  O1    180.00   0.0  0
 H9M  CONST_33  H12  N1   C10  O     180.00   0.0  0
 H9M  Var_01    C26  C27  C28  C23    56.00  30.0  1
 H9M  Var_02    C26  C25  C24  C23   -55.92  30.0  1
 H9M  Var_03    C25  C26  C27  C28   -55.36  30.0  1
 H9M  Var_04    C24  C25  C26  C27    55.37  30.0  1
 H9M  Var_05    C9   C8   C7   S      76.34  30.0  2
 H9M  Var_06    C2   C1   C3   C4    -61.48  30.0  3
 H9M  Var_07    H7   C2   C1   C3    -56.89  30.0  3
 H9M  Var_08    H4   C    C1   C3     55.81  30.0  3
 H9M  Var_09    C12  C11  C10  O      17.81  30.0  1
 H9M  Var_10    C16  N3   C15  C14    94.80  30.0  2
 H9M  Var_11    N4   C19  C18  C17   173.75  30.0  3
 H9M  Var_12    C20  N4   C19  C18  -166.78  30.0  3
 H9M  Var_13    H16  C12  C11  C10  -179.56  30.0  3
 H9M  Var_14    H27  C20  N4   C19   177.08  30.0  3
 H9M  Var_15    H31  C21  N4   C19  -179.67  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
 H9M  chir_01  C9   N1   C8   C13  negativ
 H9M  chir_02  C14  N2   C23  C15  negativ
 H9M  chir_03  C23  C28  C14  C24  negativ
 H9M  chir_04  C17  C22  C18  C16  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
 H9M  plan-1  S    0.020
 H9M  plan-1  N    0.020
 H9M  plan-1  C7   0.020
 H9M  plan-1  C6   0.020
 H9M  plan-1  C5   0.020
 H9M  plan-1  C4   0.020
 H9M  plan-1  C3   0.020
 H9M  plan-1  C1   0.020
 H9M  plan-1  C8   0.020
 H9M  plan-1  C29  0.020
 H9M  plan-1  C30  0.020
 H9M  plan-1  H9   0.020
 H9M  plan-1  H45  0.020
 H9M  plan-1  H46  0.020
 H9M  plan-2  O1   0.020
 H9M  plan-2  C15  0.020
 H9M  plan-2  N3   0.020
 H9M  plan-2  C16  0.020
 H9M  plan-2  C17  0.020
 H9M  plan-2  H21  0.020
 H9M  plan-3  O    0.020
 H9M  plan-3  C9   0.020
 H9M  plan-3  C11  0.020
 H9M  plan-3  N1   0.020
 H9M  plan-3  H12  0.020
 H9M  plan-3  C10  0.020
 H9M  plan-4  O2   0.020
 H9M  plan-4  C9   0.020
 H9M  plan-4  C14  0.020
 H9M  plan-4  C13  0.020
 H9M  plan-4  N2   0.020
 H9M  plan-4  H18  0.020

