# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 12:11:51 2020
#   Inital geometry file: a 191 line input string
#   Ligand name: 3-(2-{1-[2-(piperidin-4-yl)ethyl]-1H-indol-5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-yn-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)CNCC#Cc1nc(sc1C2(CCCCC2)N3CCCC3)c4ccc5n(CCC6CCNCC6)ccc5c4
#
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
 M9Y  M9Y  3-(2-{1-[2-(piperidin-4-yl)ethyl]-1H-indol-5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-yn-1-amine  ligand  84  42  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_M9Y
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
 M9Y  F2   F  F     0  -0.313    8.0929   5.6135  -0.5017
 M9Y  C    C  CT    0   0.988    6.9098   4.9830  -0.4847
 M9Y  F    F  F     0  -0.317    6.0657   5.7560   0.2178
 M9Y  F1   F  F     0  -0.308    6.4560   4.9649  -1.7433
 M9Y  C1   C  CH2   0  -0.463    7.0368   3.6007   0.1057
 M9Y  N    N  NH1   0  -0.618    5.7513   2.9422   0.1116
 M9Y  C2   C  CH2   0  -0.458    5.8700   1.5097   0.3273
 M9Y  C3   C  CSP   0   0.005    4.5705   0.8572   0.2186
 M9Y  C4   C  CSP   0   0.136    3.5075   0.2968   0.1383
 M9Y  C5   C  CR5   0   0.203    2.2411  -0.3451   0.0424
 M9Y  N3   N  N     0  -0.419    1.1259   0.4441  -0.0551
 M9Y  C7   C  CR5   0   0.013    0.0433  -0.2621  -0.1428
 M9Y  S    S  S2    0   0.237    0.3326  -1.9677  -0.0993
 M9Y  C6   C  CR5   0  -0.235    2.0250  -1.7013   0.0305
 M9Y  C23  C  CT    0   0.049    2.9923  -2.8797   0.1055
 M9Y  C32  C  CH2   0  -0.433    3.9876  -2.7843  -1.0711
 M9Y  C31  C  CH2   0  -0.430    5.0764  -3.8471  -0.9912
 M9Y  C30  C  CH2   0  -0.428    5.8387  -3.7575   0.3255
 M9Y  C29  C  CH2   0  -0.432    4.8878  -3.8309   1.5144
 M9Y  C28  C  CH2   0  -0.445    3.7949  -2.7733   1.4182
 M9Y  N4   N  NR5   0  -0.465    2.3125  -4.1512   0.0505
 M9Y  C27  C  CH2   0  -0.270    1.7559  -4.6513  -1.2011
 M9Y  C26  C  CH2   0  -0.474    0.6064  -5.5597  -0.7700
 M9Y  C25  C  CH2   0  -0.463    1.0059  -5.9841   0.6395
 M9Y  C24  C  CH2   0  -0.263    1.6327  -4.7166   1.2026
 M9Y  C8   C  CR6   0   0.059   -1.3006   0.3006  -0.2588
 M9Y  C22  C  CR16  0  -0.396   -1.4843   1.6617  -0.0507
 M9Y  C21  C  CR56  0   0.087   -2.7619   2.2047  -0.1691
 M9Y  C11  C  CR56  0   0.371   -3.8464   1.3614  -0.5072
 M9Y  C10  C  CR16  0  -0.285   -3.6739  -0.0068  -0.7147
 M9Y  C9   C  CR16  0  -0.340   -2.4014  -0.5192  -0.5880
 M9Y  C20  C  CR15  0  -0.431   -3.2967   3.5217  -0.0278
 M9Y  C19  C  CR15  0  -0.020   -4.6325   3.4240  -0.2828
 M9Y  N1   N  NR5   0  -0.524   -4.9699   2.1299  -0.5800
 M9Y  C12  C  CH2   0  -0.318   -6.3115   1.6491  -0.8377
 M9Y  C13  C  CH2   0  -0.424   -6.9695   1.0506   0.4005
 M9Y  C14  C  CH1   0  -0.236   -8.3499   0.4578   0.1258
 M9Y  C18  C  CH2   0  -0.440   -9.3471   1.4879  -0.4075
 M9Y  C17  C  CH2   0  -0.311  -10.7373   0.8771  -0.5762
 M9Y  N2   N  NH1   0  -0.576  -11.2590   0.2378   0.6207
 M9Y  C16  C  CH2   0  -0.316  -10.3224  -0.7406   1.1516
 M9Y  C15  C  CH2   0  -0.423   -8.9189  -0.1883   1.3889
 M9Y  H1   H  HCH2  0   0.277    7.7275   3.0362  -0.5251
 M9Y  H2   H  HCH2  0   0.256    7.5084   3.6893   1.0937
 M9Y  H3   H  HNH1  0   0.366    5.1680   3.3338   0.8408
 M9Y  H5   H  HCH2  0   0.273    6.5350   1.0954  -0.4360
 M9Y  H6   H  HCH2  0   0.252    6.3183   1.2488   1.2969
 M9Y  H7   H  HCH2  0   0.240    3.4524  -2.8449  -2.0212
 M9Y  H8   H  HCH2  0   0.242    4.4532  -1.7957  -1.0526
 M9Y  H9   H  HCH2  0   0.222    4.6365  -4.8427  -1.0910
 M9Y  H10  H  HCH2  0   0.226    5.7607  -3.7220  -1.8339
 M9Y  H11  H  HCH2  0   0.227    6.5815  -4.5566   0.3880
 M9Y  H12  H  HCH2  0   0.207    6.3961  -2.8144   0.3588
 M9Y  H13  H  HCH2  0   0.222    4.4411  -4.8279   1.5571
 M9Y  H14  H  HCH2  0   0.227    5.4374  -3.6951   2.4490
 M9Y  H15  H  HCH2  0   0.244    4.2552  -1.7833   1.4578
 M9Y  H16  H  HCH2  0   0.243    3.1221  -2.8242   2.2774
 M9Y  H18  H  HCH2  0   0.216    1.4002  -3.8534  -1.8619
 M9Y  H19  H  HCH2  0   0.218    2.5037  -5.2167  -1.7713
 M9Y  H20  H  HCH2  0   0.226   -0.3292  -4.9954  -0.7376
 M9Y  H21  H  HCH2  0   0.241    0.4618  -6.3976  -1.4519
 M9Y  H22  H  HCH2  0   0.238    0.1673  -6.3386   1.2388
 M9Y  H23  H  HCH2  0   0.228    1.7510  -6.7824   0.6002
 M9Y  H24  H  HCH2  0   0.229    2.3301  -4.9385   2.0142
 M9Y  H25  H  HCH2  0   0.196    0.8558  -4.0631   1.6271
 M9Y  H26  H  HCR6  0   0.250   -0.6403   2.2899   0.2045
 M9Y  H27  H  HCR6  0   0.267   -4.5025  -0.6548  -0.9704
 M9Y  H28  H  HCR6  0   0.248   -2.2580  -1.5794  -0.7590
 M9Y  H29  H  HCR5  0   0.250   -2.7601   4.4223   0.2235
 M9Y  H30  H  HCR5  0   0.286   -5.3902   4.1921  -0.2822
 M9Y  H31  H  HCH2  0   0.268   -6.8892   2.4920  -1.2156
 M9Y  H32  H  HCH2  0   0.256   -6.2686   0.9135  -1.6445
 M9Y  H33  H  HCH2  0   0.236   -6.3238   0.2667   0.8095
 M9Y  H34  H  HCH2  0   0.227   -7.0499   1.8242   1.1711
 M9Y  H35  H  HCH1  0   0.215   -8.2372  -0.3285  -0.6346
 M9Y  H36  H  HCH2  0   0.211   -9.3996   2.3331   0.2903
 M9Y  H37  H  HCH2  0   0.230   -9.0201   1.8942  -1.3686
 M9Y  H38  H  HCH2  0   0.233  -11.4458   1.6409  -0.9044
 M9Y  H39  H  HCH2  0   0.212  -10.7001   0.1239  -1.3713
 M9Y  H40  H  HNH1  0   0.336  -11.4235   0.9483   1.3255
 M9Y  H42  H  HCH2  0   0.232  -10.7306  -1.1488   2.0787
 M9Y  H43  H  HCH2  0   0.212  -10.2667  -1.5745   0.4425
 M9Y  H44  H  HCH2  0   0.224   -8.2589  -0.9889   1.7371
 M9Y  H45  H  HCH2  0   0.210   -8.9577   0.5593   2.1905

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
 M9Y  C18  C17  single    1.528  0.020  1.528
 M9Y  C18  C14  single    1.530  0.020  1.530
 M9Y  C17  N2   single    1.454  0.020  1.454
 M9Y  C14  C15  single    1.529  0.020  1.529
 M9Y  C14  C13  single    1.527  0.020  1.527
 M9Y  N2   C16  single    1.455  0.020  1.455
 M9Y  C15  C16  single    1.527  0.020  1.527
 M9Y  C13  C12  single    1.524  0.020  1.524
 M9Y  C12  N1   single    1.448  0.020  1.448
 M9Y  F1   C    single    1.338  0.020  1.338
 M9Y  C10  C11  aromatic  1.395  0.020  1.395
 M9Y  C10  C9   aromatic  1.378  0.020  1.378
 M9Y  N1   C11  aromatic  1.363  0.020  1.363
 M9Y  N1   C19  aromatic  1.370  0.020  1.370
 M9Y  C1   C    single    1.509  0.020  1.509
 M9Y  C1   N    single    1.444  0.020  1.444
 M9Y  C11  C21  aromatic  1.415  0.020  1.415
 M9Y  C    F    single    1.343  0.020  1.343
 M9Y  C    F2   single    1.341  0.020  1.341
 M9Y  C9   C8   aromatic  1.411  0.020  1.411
 M9Y  C19  C20  aromatic  1.363  0.020  1.363
 M9Y  N    C2   single    1.453  0.020  1.453
 M9Y  C21  C20  aromatic  1.429  0.020  1.429
 M9Y  C21  C22  aromatic  1.393  0.020  1.393
 M9Y  C8   C22  aromatic  1.389  0.020  1.389
 M9Y  C8   C7   single    1.462  0.020  1.462
 M9Y  C2   C3   single    1.458  0.020  1.458
 M9Y  N3   C7   aromatic  1.296  0.020  1.296
 M9Y  N3   C5   aromatic  1.370  0.020  1.370
 M9Y  C3   C4   triple    1.204  0.020  1.204
 M9Y  C7   S    aromatic  1.731  0.020  1.731
 M9Y  C4   C5   single    1.423  0.020  1.423
 M9Y  C5   C6   aromatic  1.373  0.020  1.373
 M9Y  C6   S    aromatic  1.718  0.020  1.718
 M9Y  C6   C23  single    1.526  0.020  1.526
 M9Y  C28  C23  single    1.542  0.020  1.542
 M9Y  C28  C29  single    1.524  0.020  1.524
 M9Y  C23  C32  single    1.544  0.020  1.544
 M9Y  C23  N4   single    1.443  0.020  1.443
 M9Y  C24  N4   single    1.452  0.020  1.452
 M9Y  C24  C25  single    1.522  0.020  1.522
 M9Y  C29  C30  single    1.524  0.020  1.524
 M9Y  C32  C31  single    1.524  0.020  1.524
 M9Y  N4   C27  single    1.458  0.020  1.458
 M9Y  C30  C31  single    1.524  0.020  1.524
 M9Y  C25  C26  single    1.525  0.020  1.525
 M9Y  C26  C27  single    1.527  0.020  1.527
 M9Y  C1   H1   single    0.970  0.020  1.090
 M9Y  C1   H2   single    0.970  0.020  1.090
 M9Y  N    H3   single    0.890  0.020  1.040
 M9Y  C2   H5   single    0.970  0.020  1.090
 M9Y  C2   H6   single    0.970  0.020  1.090
 M9Y  C32  H7   single    0.970  0.020  1.090
 M9Y  C32  H8   single    0.970  0.020  1.090
 M9Y  C31  H9   single    0.970  0.020  1.090
 M9Y  C31  H10  single    0.970  0.020  1.090
 M9Y  C30  H11  single    0.970  0.020  1.090
 M9Y  C30  H12  single    0.970  0.020  1.090
 M9Y  C29  H13  single    0.970  0.020  1.090
 M9Y  C29  H14  single    0.970  0.020  1.090
 M9Y  C28  H15  single    0.970  0.020  1.090
 M9Y  C28  H16  single    0.970  0.020  1.090
 M9Y  C27  H18  single    0.970  0.020  1.090
 M9Y  C27  H19  single    0.970  0.020  1.090
 M9Y  C26  H20  single    0.970  0.020  1.090
 M9Y  C26  H21  single    0.970  0.020  1.090
 M9Y  C25  H22  single    0.970  0.020  1.090
 M9Y  C25  H23  single    0.970  0.020  1.090
 M9Y  C24  H24  single    0.970  0.020  1.090
 M9Y  C24  H25  single    0.970  0.020  1.090
 M9Y  C22  H26  single    0.930  0.020  1.080
 M9Y  C10  H27  single    0.930  0.020  1.080
 M9Y  C9   H28  single    0.930  0.020  1.080
 M9Y  C20  H29  single    0.930  0.020  1.080
 M9Y  C19  H30  single    0.930  0.020  1.080
 M9Y  C12  H31  single    0.970  0.020  1.090
 M9Y  C12  H32  single    0.970  0.020  1.090
 M9Y  C13  H33  single    0.970  0.020  1.090
 M9Y  C13  H34  single    0.970  0.020  1.090
 M9Y  C14  H35  single    0.970  0.020  1.090
 M9Y  C18  H36  single    0.970  0.020  1.090
 M9Y  C18  H37  single    0.970  0.020  1.090
 M9Y  C17  H38  single    0.970  0.020  1.090
 M9Y  C17  H39  single    0.970  0.020  1.090
 M9Y  N2   H40  single    0.890  0.020  1.040
 M9Y  C16  H42  single    0.970  0.020  1.090
 M9Y  C16  H43  single    0.970  0.020  1.090
 M9Y  C15  H44  single    0.970  0.020  1.090
 M9Y  C15  H45  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
 M9Y  C1   C    F1   112.60  3.000
 M9Y  C1   C    F    112.07  3.000
 M9Y  F1   C    F    106.66  3.000
 M9Y  F    C    F2   106.89  3.000
 M9Y  C1   C    F2   111.20  3.000
 M9Y  F1   C    F2   107.08  3.000
 M9Y  H2   C1   H1   106.84  3.000
 M9Y  H2   C1   N    114.54  3.000
 M9Y  H1   C1   N    109.23  3.000
 M9Y  H2   C1   C    108.32  3.000
 M9Y  H1   C1   C    107.50  3.000
 M9Y  N    C1   C    110.14  3.000
 M9Y  H3   N    C2   108.74  3.000
 M9Y  H3   N    C1   109.83  3.000
 M9Y  C2   N    C1   112.16  3.000
 M9Y  H6   C2   H5   106.12  3.000
 M9Y  H6   C2   C3   108.84  3.000
 M9Y  H5   C2   C3   108.68  3.000
 M9Y  H6   C2   N    113.45  3.000
 M9Y  H5   C2   N    108.62  3.000
 M9Y  C3   C2   N    110.93  3.000
 M9Y  C4   C3   C2   180.00  3.000
 M9Y  C5   C4   C3   180.00  3.000
 M9Y  C6   C5   N3   116.12  3.000
 M9Y  C6   C5   C4   125.88  3.000
 M9Y  N3   C5   C4   118.00  3.000
 M9Y  C7   N3   C5   111.79  3.000
 M9Y  C8   C7   S    122.36  3.000
 M9Y  S    C7   N3   113.31  3.000
 M9Y  C8   C7   N3   124.33  3.000
 M9Y  C6   S    C7    90.79  3.000
 M9Y  C23  C6   S    120.55  3.000
 M9Y  C23  C6   C5   131.47  3.000
 M9Y  S    C6   C5   107.98  3.000
 M9Y  N4   C23  C28  109.78  3.000
 M9Y  N4   C23  C32  109.21  3.000
 M9Y  C28  C23  C32  107.99  3.000
 M9Y  N4   C23  C6   112.32  3.000
 M9Y  C32  C23  C6   108.87  3.000
 M9Y  C28  C23  C6   108.56  3.000
 M9Y  H8   C32  H7   105.88  3.000
 M9Y  H8   C32  C31  109.01  3.000
 M9Y  H7   C32  C31  110.92  3.000
 M9Y  H8   C32  C23  108.52  3.000
 M9Y  H7   C32  C23  110.10  3.000
 M9Y  C31  C32  C23  112.18  3.000
 M9Y  H10  C31  H9   106.61  3.000
 M9Y  H10  C31  C30  110.26  3.000
 M9Y  H9   C31  C30  109.49  3.000
 M9Y  H10  C31  C32  109.10  3.000
 M9Y  H9   C31  C32  110.06  3.000
 M9Y  C30  C31  C32  111.21  3.000
 M9Y  H12  C30  H11  106.37  3.000
 M9Y  H12  C30  C29  109.57  3.000
 M9Y  H11  C30  C29  110.13  3.000
 M9Y  H12  C30  C31  109.34  3.000
 M9Y  H11  C30  C31  110.27  3.000
 M9Y  C29  C30  C31  111.04  3.000
 M9Y  H14  C29  H13  106.58  3.000
 M9Y  H14  C29  C28  109.17  3.000
 M9Y  H13  C29  C28  110.02  3.000
 M9Y  H14  C29  C30  110.33  3.000
 M9Y  H13  C29  C30  109.23  3.000
 M9Y  C28  C29  C30  111.40  3.000
 M9Y  H16  C28  H15  105.85  3.000
 M9Y  H16  C28  C29  111.08  3.000
 M9Y  H15  C28  C29  108.94  3.000
 M9Y  H16  C28  C23  110.23  3.000
 M9Y  H15  C28  C23  108.21  3.000
 M9Y  C29  C28  C23  112.27  3.000
 M9Y  C24  N4   C27  111.63  3.000
 M9Y  C27  N4   C23  120.99  3.000
 M9Y  C24  N4   C23  122.23  3.000
 M9Y  H19  C27  H18  106.45  3.000
 M9Y  H19  C27  C26  110.68  3.000
 M9Y  H18  C27  C26  111.05  3.000
 M9Y  H19  C27  N4   111.26  3.000
 M9Y  H18  C27  N4   113.07  3.000
 M9Y  C26  C27  N4   104.42  3.000
 M9Y  H21  C26  H20  107.57  3.000
 M9Y  H21  C26  C25  113.52  3.000
 M9Y  H20  C26  C25  109.90  3.000
 M9Y  H21  C26  C27  112.37  3.000
 M9Y  H20  C26  C27  110.21  3.000
 M9Y  C25  C26  C27  103.25  3.000
 M9Y  H23  C25  H22  107.87  3.000
 M9Y  H23  C25  C24  109.93  3.000
 M9Y  H22  C25  C24  112.60  3.000
 M9Y  H23  C25  C26  110.40  3.000
 M9Y  H22  C25  C26  113.39  3.000
 M9Y  C24  C25  C26  102.60  3.000
 M9Y  H25  C24  H24  106.54  3.000
 M9Y  H25  C24  C25  110.27  3.000
 M9Y  H24  C24  C25  111.62  3.000
 M9Y  H25  C24  N4   113.92  3.000
 M9Y  H24  C24  N4   111.69  3.000
 M9Y  C25  C24  N4   102.91  3.000
 M9Y  C9   C8   C22  120.06  3.000
 M9Y  C22  C8   C7   119.14  3.000
 M9Y  C9   C8   C7   120.80  3.000
 M9Y  H26  C22  C21  120.58  3.000
 M9Y  H26  C22  C8   120.05  3.000
 M9Y  C21  C22  C8   119.37  3.000
 M9Y  C20  C21  C11  106.63  3.000
 M9Y  C20  C21  C22  133.97  3.000
 M9Y  C11  C21  C22  119.40  3.000
 M9Y  N1   C11  C10  130.33  3.000
 M9Y  N1   C11  C21  107.97  3.000
 M9Y  C10  C11  C21  121.70  3.000
 M9Y  H27  C10  C9   120.41  3.000
 M9Y  H27  C10  C11  121.85  3.000
 M9Y  C9   C10  C11  117.74  3.000
 M9Y  H28  C9   C10  118.14  3.000
 M9Y  H28  C9   C8   120.13  3.000
 M9Y  C10  C9   C8   121.72  3.000
 M9Y  H29  C20  C19  126.24  3.000
 M9Y  H29  C20  C21  127.36  3.000
 M9Y  C19  C20  C21  106.39  3.000
 M9Y  H30  C19  N1   119.98  3.000
 M9Y  H30  C19  C20  129.56  3.000
 M9Y  N1   C19  C20  110.46  3.000
 M9Y  C12  N1   C19  125.47  3.000
 M9Y  C19  N1   C11  108.54  3.000
 M9Y  C12  N1   C11  125.86  3.000
 M9Y  H32  C12  H31  106.59  3.000
 M9Y  H32  C12  C13  110.63  3.000
 M9Y  H31  C12  C13  110.89  3.000
 M9Y  H32  C12  N1   108.57  3.000
 M9Y  H31  C12  N1   107.22  3.000
 M9Y  C13  C12  N1   112.68  3.000
 M9Y  H34  C13  H33  106.64  3.000
 M9Y  H34  C13  C14  109.54  3.000
 M9Y  H33  C13  C14  108.80  3.000
 M9Y  H34  C13  C12  109.02  3.000
 M9Y  H33  C13  C12  109.27  3.000
 M9Y  C14  C13  C12  113.35  3.000
 M9Y  H35  C14  C15  107.90  3.000
 M9Y  H35  C14  C18  107.89  3.000
 M9Y  C15  C14  C18  109.27  3.000
 M9Y  H35  C14  C13  108.02  3.000
 M9Y  C15  C14  C13  110.60  3.000
 M9Y  C18  C14  C13  112.99  3.000
 M9Y  H37  C18  H36  106.68  3.000
 M9Y  H37  C18  C17  108.88  3.000
 M9Y  H36  C18  C17  109.55  3.000
 M9Y  H37  C18  C14  111.20  3.000
 M9Y  H36  C18  C14  109.16  3.000
 M9Y  C17  C18  C14  111.25  3.000
 M9Y  H39  C17  H38  106.54  3.000
 M9Y  H39  C17  N2   107.90  3.000
 M9Y  H38  C17  N2   108.79  3.000
 M9Y  H39  C17  C18  108.90  3.000
 M9Y  H38  C17  C18  110.11  3.000
 M9Y  N2   C17  C18  114.29  3.000
 M9Y  H40  N2   C16  108.79  3.000
 M9Y  H40  N2   C17  108.80  3.000
 M9Y  C16  N2   C17  111.42  3.000
 M9Y  H43  C16  H42  106.49  3.000
 M9Y  H43  C16  C15  109.21  3.000
 M9Y  H42  C16  C15  110.29  3.000
 M9Y  H43  C16  N2   107.96  3.000
 M9Y  H42  C16  N2   108.69  3.000
 M9Y  C15  C16  N2   113.91  3.000
 M9Y  H45  C15  H44  106.71  3.000
 M9Y  H45  C15  C16  109.13  3.000
 M9Y  H44  C15  C16  109.83  3.000
 M9Y  H45  C15  C14  109.20  3.000
 M9Y  H44  C15  C14  110.33  3.000
 M9Y  C16  C15  C14  111.51  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
 M9Y  CONST_01  C8   C7   N3   C5    180.00   0.0  0
 M9Y  CONST_02  S    C7   N3   C5      0.00   0.0  0
 M9Y  CONST_03  C7   S    C6   C5      0.00   0.0  0
 M9Y  CONST_04  C9   C8   C7   N3    180.00   0.0  0
 M9Y  CONST_05  C22  C8   C7   N3      0.00   0.0  0
 M9Y  CONST_06  C6   S    C7   N3      0.00   0.0  0
 M9Y  CONST_07  S    C6   C5   N3      0.00   0.0  0
 M9Y  CONST_08  C10  C9   C8   C7    180.00   0.0  0
 M9Y  CONST_09  C21  C22  C8   C7    180.00   0.0  0
 M9Y  CONST_10  C6   C5   N3   C7      0.00   0.0  0
 M9Y  CONST_11  C9   C8   C7   S       0.00   0.0  0
 M9Y  CONST_12  C22  C8   C7   S     180.00   0.0  0
 M9Y  CONST_13  C8   C7   S    C6    180.00   0.0  0
 M9Y  CONST_14  C11  C10  C9   C8      0.00   0.0  0
 M9Y  CONST_15  C11  C21  C22  C8      0.00   0.0  0
 M9Y  CONST_16  C20  C21  C22  C8    180.00   0.0  0
 M9Y  CONST_17  C10  C11  C21  C22     0.00   0.0  0
 M9Y  CONST_18  N1   C11  C21  C22   180.00   0.0  0
 M9Y  CONST_19  C19  C20  C21  C22   180.00   0.0  0
 M9Y  CONST_20  C10  C9   C8   C22     0.00   0.0  0
 M9Y  CONST_21  C9   C10  C11  C21     0.00   0.0  0
 M9Y  CONST_22  C19  N1   C11  C21     0.00   0.0  0
 M9Y  CONST_23  N1   C19  C20  C21     0.00   0.0  0
 M9Y  CONST_24  C9   C8   C22  C21     0.00   0.0  0
 M9Y  CONST_25  C20  C19  N1   C11     0.00   0.0  0
 M9Y  CONST_26  C19  C20  C21  C11     0.00   0.0  0
 M9Y  CONST_27  C19  N1   C11  C10   180.00   0.0  0
 M9Y  CONST_28  C20  C21  C11  C10   180.00   0.0  0
 M9Y  CONST_29  N1   C11  C10  C9    180.00   0.0  0
 M9Y  CONST_30  N1   C11  C21  C20     0.00   0.0  0
 M9Y  CONST_31  C23  C6   C5   N3    180.00   0.0  0
 M9Y  CONST_32  C23  C6   S    C7    180.00   0.0  0
 M9Y  CONST_33  C7   N3   C5   C4    180.00   0.0  0
 M9Y  CONST_34  S    C6   C5   C4    180.00   0.0  0
 M9Y  CONST_35  C23  C6   C5   C4      0.00   0.0  0
 M9Y  CONST_36  C12  N1   C11  C21   180.00   0.0  0
 M9Y  CONST_37  C12  N1   C11  C10     0.00   0.0  0
 M9Y  CONST_38  C12  N1   C19  C20   180.00   0.0  0
 M9Y  CONST_39  H28  C9   C8   C7      0.00   0.0  0
 M9Y  CONST_40  H26  C22  C8   C7      0.00   0.0  0
 M9Y  CONST_41  H27  C10  C9   C8    180.00   0.0  0
 M9Y  CONST_42  H29  C20  C21  C22     0.00   0.0  0
 M9Y  CONST_43  H30  C19  C20  C21   180.00   0.0  0
 M9Y  Var_01    C28  C23  C6   C5     58.78  30.0  2
 M9Y  Var_02    C29  C28  C23  C6   -174.18  30.0  1
 M9Y  Var_03    C31  C32  C23  C6    174.27  30.0  1
 M9Y  Var_04    C24  N4   C23  C6    -78.22  30.0  3
 M9Y  Var_05    C30  C29  C28  C23    56.61  30.0  1
 M9Y  Var_06    C30  C31  C32  C23   -57.10  30.0  1
 M9Y  Var_07    C25  C24  N4   C23   176.34  30.0  1
 M9Y  Var_08    C26  C27  N4   C23  -153.00  30.0  1
 M9Y  Var_09    C29  C30  C31  C32    54.83  30.0  1
 M9Y  Var_10    C28  C29  C30  C31   -54.60  30.0  1
 M9Y  Var_11    C26  C25  C24  N4    -36.21  30.0  1
 M9Y  Var_12    C25  C26  C27  N4    -24.94  30.0  1
 M9Y  Var_13    C24  C25  C26  C27    37.77  30.0  1
 M9Y  Var_14    N2   C17  C18  C14    54.08  30.0  1
 M9Y  Var_15    N2   C16  C15  C14   -54.43  30.0  1
 M9Y  Var_16    C16  N2   C17  C18   -53.27  30.0  1
 M9Y  Var_17    C15  C16  N2   C17    53.28  30.0  1
 M9Y  Var_18    C13  C12  N1   C11    79.60  30.0  1
 M9Y  Var_19    C14  C13  C12  N1   -176.30  30.0  1
 M9Y  Var_20    N    C1   C    F2   -179.93  30.0  3
 M9Y  Var_21    C2   N    C1   C     164.58  30.0  3
 M9Y  Var_22    C3   C2   N    C1   -175.31  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
 M9Y  chir_01  C14  C18  C15  C13  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
 M9Y  plan-1  C3   0.020
 M9Y  plan-1  C4   0.020
 M9Y  plan-1  C5   0.020
 M9Y  plan-1  N3   0.020
 M9Y  plan-1  C7   0.020
 M9Y  plan-1  S    0.020
 M9Y  plan-1  C6   0.020
 M9Y  plan-1  C23  0.020
 M9Y  plan-1  C8   0.020
 M9Y  plan-2  C7   0.020
 M9Y  plan-2  C8   0.020
 M9Y  plan-2  C22  0.020
 M9Y  plan-2  C21  0.020
 M9Y  plan-2  C11  0.020
 M9Y  plan-2  C10  0.020
 M9Y  plan-2  C9   0.020
 M9Y  plan-2  C20  0.020
 M9Y  plan-2  C19  0.020
 M9Y  plan-2  N1   0.020
 M9Y  plan-2  C12  0.020
 M9Y  plan-2  H26  0.020
 M9Y  plan-2  H27  0.020
 M9Y  plan-2  H28  0.020
 M9Y  plan-2  H29  0.020
 M9Y  plan-2  H30  0.020

