# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  1 04:07:46 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: 2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(3-{[3-(trifluoromethyl)benzoyl]amino}phenyl)-1,3-thiazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc(Nc2sc(cn2)C(=O)Nc3cccc(NC(=O)c4cccc(c4)C(F)(F)F)c3)cc(n1)N5CCN(CCO)CC5
#
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
 4A9  4A9  2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(3-{[3-(trifluoromethyl)benzoyl]amino}phenyl)-1,3-thiazole-5-carboxamide  ligand  73  44  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4A9
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
 4A9  O2   O  O     0  -0.455    4.9442  -0.5273   0.4231
 4A9  C7   C  C     0   0.540    6.0664  -0.0877   0.2463
 4A9  C8   C  CR6   0  -0.020    7.2678  -0.9628   0.4194
 4A9  C14  C  CR16  0  -0.285    8.5171  -0.4735   0.7964
 4A9  C13  C  CR16  0  -0.224    9.5815  -1.3416   0.9733
 4A9  C12  C  CR16  0  -0.281    9.4167  -2.7040   0.7725
 4A9  C10  C  CR6   0  -0.172    8.1715  -3.1945   0.4027
 4A9  C11  C  CT    0   1.057    7.9440  -4.6585   0.1844
 4A9  F3   F  F     0  -0.313    7.0272  -5.1444   1.0333
 4A9  F2   F  F     0  -0.312    7.4898  -4.9096  -1.0511
 4A9  F1   F  F     0  -0.300    9.0538  -5.3816   0.3490
 4A9  C9   C  CR16  0  -0.291    7.0981  -2.3297   0.2374
 4A9  N2   N  NH1   0  -0.765    6.3365   1.1875  -0.1229
 4A9  C6   C  CR6   0   0.405    5.4608   2.2625  -0.3015
 4A9  C5   C  CR16  0  -0.368    6.0377   3.4801  -0.6722
 4A9  C4   C  CR16  0  -0.232    5.2329   4.5854  -0.8634
 4A9  C3   C  CR16  0  -0.335    3.8559   4.5273  -0.6936
 4A9  C15  C  CR16  0  -0.456    4.0843   2.1843  -0.1273
 4A9  C2   C  CR6   0   0.427    3.2827   3.3136  -0.3203
 4A9  N1   N  NH1   0  -0.778    1.9106   3.1127  -0.1367
 4A9  C1   C  C     0   0.551    0.9115   4.0338  -0.1019
 4A9  O1   O  O     0  -0.459    1.0851   5.2370  -0.1963
 4A9  C16  C  CR5   0  -0.397   -0.4453   3.4928   0.0633
 4A9  C17  C  CR15  0   0.043   -1.5515   4.2409   0.3347
 4A9  N3   N  N     0  -0.389   -2.7232   3.5782   0.4784
 4A9  C18  C  CR5   0   0.321   -2.5551   2.3029   0.3061
 4A9  S    S  S2    0   0.205   -0.9193   1.8287  -0.0616
 4A9  N4   N  NH1   0  -0.751   -3.5002   1.3303   0.3847
 4A9  C19  C  CR6   0   0.543   -4.8771   1.4600   0.3139
 4A9  C29  C  CR16  0  -0.536   -5.6410   0.3428   0.6066
 4A9  C22  C  CR6   0   0.587   -7.0327   0.4878   0.4915
 4A9  N6   N  N     0  -0.501   -7.5490   1.6796   0.1428
 4A9  C20  C  CR6   0   0.357   -6.7186   2.6730  -0.1068
 4A9  C21  C  CH3   0  -0.729   -7.3173   3.9786  -0.5284
 4A9  N5   N  N     0  -0.463   -5.3913   2.6274  -0.0486
 4A9  N7   N  NT    0  -0.503   -7.9021  -0.5158   0.7239
 4A9  C28  C  CH2   0  -0.315   -7.5200  -1.8700   1.0652
 4A9  C27  C  CH2   0  -0.282   -8.1437  -2.8573   0.0922
 4A9  N8   N  NT    0  -0.418   -9.5850  -2.7119   0.0624
 4A9  C24  C  CH2   0  -0.281   -9.9391  -1.3568  -0.3164
 4A9  C23  C  CH2   0  -0.319   -9.3412  -0.3487   0.6486
 4A9  C25  C  CH2   0  -0.291  -10.2313  -3.6823  -0.8012
 4A9  C26  C  CH2   0  -0.177  -10.1529  -5.1113  -0.3058
 4A9  O3   O  OH1   0  -0.669  -10.7732  -5.2068   0.9557
 4A9  H10  H  HCR6  0   0.273    8.6739   0.5812   0.9832
 4A9  H9   H  HCR6  0   0.280   10.5450  -0.9564   1.2759
 4A9  H8   H  HCR6  0   0.281   10.2602  -3.3655   0.9117
 4A9  H7   H  HCR6  0   0.282    6.1232  -2.7075  -0.0438
 4A9  H6   H  HNH1  0   0.426    7.2980   1.4039  -0.3353
 4A9  H5   H  HCR6  0   0.273    7.1097   3.5575  -0.8069
 4A9  H4   H  HCR6  0   0.265    5.6853   5.5241  -1.1542
 4A9  H3   H  HCR6  0   0.281    3.2590   5.4086  -0.8546
 4A9  H11  H  HCR6  0   0.298    3.6202   1.2529   0.1579
 4A9  H2   H  HNH1  0   0.420    1.6647   2.1558   0.0670
 4A9  H12  H  HCR5  0   0.286   -1.5326   5.3146   0.4579
 4A9  H13  H  HNH1  0   0.431   -3.1631   0.3856   0.4953
 4A9  H30  H  HCR6  0   0.285   -5.1637  -0.5757   0.9116
 4A9  H15  H  HCH3  0   0.249   -6.8304   4.8101  -0.0207
 4A9  H16  H  HCH3  0   0.256   -7.1706   4.1255  -1.6005
 4A9  H14  H  HCH3  0   0.246   -8.3850   4.0075  -0.3260
 4A9  H29  H  HCH2  0   0.268   -6.4415  -1.9927   1.0485
 4A9  H28  H  HCH2  0   0.243   -7.8580  -2.0949   2.0823
 4A9  H27  H  HCH2  0   0.198   -7.6975  -2.7066  -0.9067
 4A9  H26  H  HCH2  0   0.249   -7.8750  -3.8635   0.4165
 4A9  H19  H  HCH2  0   0.196   -9.6049  -1.1158  -1.3404
 4A9  H20  H  HCH2  0   0.243  -11.0264  -1.2528  -0.2983
 4A9  H18  H  HCH2  0   0.235   -9.7680  -0.5012   1.6461
 4A9  H17  H  HCH2  0   0.276   -9.5774   0.6615   0.3310
 4A9  H22  H  HCH2  0   0.235  -11.2857  -3.4050  -0.8882
 4A9  H21  H  HCH2  0   0.198   -9.8209  -3.6619  -1.8252
 4A9  H23  H  HCH2  0   0.207  -10.6507  -5.7401  -1.0553
 4A9  H24  H  HCH2  0   0.197   -9.1095  -5.4498  -0.2677
 4A9  H25  H  HOH1  0   0.453  -10.7548  -6.1291   1.2255

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
 4A9  F3   C11  single    1.341  0.020  1.341
 4A9  F2   C11  single    1.340  0.020  1.340
 4A9  C11  F1   single    1.335  0.020  1.335
 4A9  C11  C10  single    1.498  0.020  1.498
 4A9  C10  C12  aromatic  1.388  0.020  1.388
 4A9  C10  C9   aromatic  1.388  0.020  1.388
 4A9  C12  C13  aromatic  1.387  0.020  1.387
 4A9  C9   C8   aromatic  1.389  0.020  1.389
 4A9  C13  C14  aromatic  1.385  0.020  1.385
 4A9  C8   C14  aromatic  1.394  0.020  1.394
 4A9  C8   C7   single    1.496  0.020  1.496
 4A9  C7   N2   single    1.355  0.020  1.355
 4A9  C7   O2   double    1.218  0.020  1.218
 4A9  N2   C6   single    1.398  0.020  1.398
 4A9  C6   C15  aromatic  1.390  0.020  1.390
 4A9  C6   C5   aromatic  1.397  0.020  1.397
 4A9  C15  C2   aromatic  1.398  0.020  1.398
 4A9  C5   C4   aromatic  1.381  0.020  1.381
 4A9  C2   N1   single    1.399  0.020  1.399
 4A9  C2   C3   aromatic  1.393  0.020  1.393
 4A9  C17  N3   aromatic  1.354  0.020  1.354
 4A9  C17  C16  aromatic  1.363  0.020  1.363
 4A9  N1   C1   single    1.359  0.020  1.359
 4A9  C4   C3   aromatic  1.389  0.020  1.389
 4A9  N3   C18  aromatic  1.298  0.020  1.298
 4A9  C1   C16  single    1.470  0.020  1.470
 4A9  C1   O1   double    1.219  0.020  1.219
 4A9  C16  S    aromatic  1.735  0.020  1.735
 4A9  C18  N4   single    1.358  0.020  1.358
 4A9  C18  S    aromatic  1.742  0.020  1.742
 4A9  N4   C19  single    1.385  0.020  1.385
 4A9  C19  C29  aromatic  1.385  0.020  1.385
 4A9  C19  N5   aromatic  1.326  0.020  1.326
 4A9  C29  C22  aromatic  1.404  0.020  1.404
 4A9  N5   C20  aromatic  1.329  0.020  1.329
 4A9  C28  N7   single    1.448  0.020  1.448
 4A9  C28  C27  single    1.520  0.020  1.520
 4A9  C22  N7   single    1.348  0.020  1.348
 4A9  C22  N6   aromatic  1.345  0.020  1.345
 4A9  C20  N6   aromatic  1.319  0.020  1.319
 4A9  C20  C21  single    1.497  0.020  1.497
 4A9  N7   C23  single    1.451  0.020  1.451
 4A9  C27  N8   single    1.449  0.020  1.449
 4A9  C23  C24  single    1.518  0.020  1.518
 4A9  N8   C24  single    1.451  0.020  1.451
 4A9  N8   C25  single    1.451  0.020  1.451
 4A9  C25  C26  single    1.515  0.020  1.515
 4A9  C26  O3   single    1.409  0.020  1.409
 4A9  C14  H10  single    0.930  0.020  1.080
 4A9  C13  H9   single    0.930  0.020  1.080
 4A9  C12  H8   single    0.930  0.020  1.080
 4A9  C9   H7   single    0.930  0.020  1.080
 4A9  N2   H6   single    0.860  0.020  1.020
 4A9  C5   H5   single    0.930  0.020  1.080
 4A9  C4   H4   single    0.930  0.020  1.080
 4A9  C3   H3   single    0.930  0.020  1.080
 4A9  C15  H11  single    0.930  0.020  1.080
 4A9  N1   H2   single    0.860  0.020  1.020
 4A9  C17  H12  single    0.930  0.020  1.080
 4A9  N4   H13  single    0.860  0.020  1.020
 4A9  C29  H30  single    0.930  0.020  1.080
 4A9  C21  H15  single    0.970  0.020  1.090
 4A9  C21  H16  single    0.970  0.020  1.090
 4A9  C21  H14  single    0.970  0.020  1.090
 4A9  C28  H29  single    0.970  0.020  1.090
 4A9  C28  H28  single    0.970  0.020  1.090
 4A9  C27  H27  single    0.970  0.020  1.090
 4A9  C27  H26  single    0.970  0.020  1.090
 4A9  C24  H19  single    0.970  0.020  1.090
 4A9  C24  H20  single    0.970  0.020  1.090
 4A9  C23  H18  single    0.970  0.020  1.090
 4A9  C23  H17  single    0.970  0.020  1.090
 4A9  C25  H22  single    0.970  0.020  1.090
 4A9  C25  H21  single    0.970  0.020  1.090
 4A9  C26  H23  single    0.970  0.020  1.090
 4A9  C26  H24  single    0.970  0.020  1.090
 4A9  O3   H25  single    0.850  0.020  0.980

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
 4A9  N2   C7   C8   114.96  3.000
 4A9  N2   C7   O2   124.25  3.000
 4A9  C8   C7   O2   120.78  3.000
 4A9  C9   C8   C14  119.36  3.000
 4A9  C14  C8   C7   123.07  3.000
 4A9  C9   C8   C7   117.52  3.000
 4A9  H10  C14  C13  118.52  3.000
 4A9  H10  C14  C8   121.24  3.000
 4A9  C13  C14  C8   120.23  3.000
 4A9  H9   C13  C12  119.77  3.000
 4A9  H9   C13  C14  119.83  3.000
 4A9  C12  C13  C14  120.39  3.000
 4A9  H8   C12  C10  121.19  3.000
 4A9  H8   C12  C13  119.33  3.000
 4A9  C10  C12  C13  119.48  3.000
 4A9  C9   C10  C11  118.31  3.000
 4A9  C9   C10  C12  120.34  3.000
 4A9  C11  C10  C12  121.36  3.000
 4A9  F1   C11  F2   107.09  3.000
 4A9  F1   C11  F3   107.11  3.000
 4A9  F2   C11  F3   106.50  3.000
 4A9  F1   C11  C10  112.67  3.000
 4A9  F2   C11  C10  111.66  3.000
 4A9  F3   C11  C10  111.46  3.000
 4A9  H7   C9   C10  120.65  3.000
 4A9  H7   C9   C8   119.17  3.000
 4A9  C10  C9   C8   120.18  3.000
 4A9  H6   N2   C6   113.92  3.000
 4A9  H6   N2   C7   116.71  3.000
 4A9  C6   N2   C7   129.33  3.000
 4A9  C15  C6   C5   119.42  3.000
 4A9  C5   C6   N2   116.44  3.000
 4A9  C15  C6   N2   124.14  3.000
 4A9  H5   C5   C4   120.17  3.000
 4A9  H5   C5   C6   120.25  3.000
 4A9  C4   C5   C6   119.58  3.000
 4A9  H4   C4   C3   118.94  3.000
 4A9  H4   C4   C5   119.21  3.000
 4A9  C3   C4   C5   121.85  3.000
 4A9  H3   C3   C2   121.68  3.000
 4A9  H3   C3   C4   119.82  3.000
 4A9  C2   C3   C4   118.50  3.000
 4A9  H11  C15  C2   119.16  3.000
 4A9  H11  C15  C6   120.51  3.000
 4A9  C2   C15  C6   120.33  3.000
 4A9  N1   C2   C15  115.35  3.000
 4A9  N1   C2   C3   124.33  3.000
 4A9  C15  C2   C3   120.31  3.000
 4A9  H2   N1   C1   117.29  3.000
 4A9  H2   N1   C2   113.69  3.000
 4A9  C1   N1   C2   128.82  3.000
 4A9  C16  C1   O1   120.21  3.000
 4A9  O1   C1   N1   124.20  3.000
 4A9  C16  C1   N1   115.59  3.000
 4A9  S    C16  C17  108.61  3.000
 4A9  S    C16  C1   126.66  3.000
 4A9  C17  C16  C1   124.73  3.000
 4A9  H12  C17  N3   119.30  3.000
 4A9  H12  C17  C16  123.63  3.000
 4A9  N3   C17  C16  117.06  3.000
 4A9  C18  N3   C17  110.79  3.000
 4A9  N4   C18  S    118.07  3.000
 4A9  S    C18  N3   114.64  3.000
 4A9  N4   C18  N3   127.29  3.000
 4A9  C18  S    C16   88.87  3.000
 4A9  H13  N4   C19  115.18  3.000
 4A9  H13  N4   C18  116.37  3.000
 4A9  C19  N4   C18  128.44  3.000
 4A9  N5   C19  C29  123.64  3.000
 4A9  N5   C19  N4   118.82  3.000
 4A9  C29  C19  N4   117.53  3.000
 4A9  H30  C29  C22  123.33  3.000
 4A9  H30  C29  C19  120.16  3.000
 4A9  C22  C29  C19  116.51  3.000
 4A9  N7   C22  N6   117.18  3.000
 4A9  N6   C22  C29  119.56  3.000
 4A9  N7   C22  C29  123.26  3.000
 4A9  C20  N6   C22  118.35  3.000
 4A9  N5   C20  C21  116.20  3.000
 4A9  C21  C20  N6   117.29  3.000
 4A9  N5   C20  N6   126.49  3.000
 4A9  H14  C21  H16  108.13  3.000
 4A9  H14  C21  H15  109.39  3.000
 4A9  H16  C21  H15  107.15  3.000
 4A9  H14  C21  C20  111.32  3.000
 4A9  H16  C21  C20  109.89  3.000
 4A9  H15  C21  C20  110.84  3.000
 4A9  C20  N5   C19  115.43  3.000
 4A9  C23  N7   C28  112.44  3.000
 4A9  C23  N7   C22  123.03  3.000
 4A9  C28  N7   C22  124.52  3.000
 4A9  H28  C28  H29  107.32  3.000
 4A9  H28  C28  C27  109.54  3.000
 4A9  H29  C28  C27  108.92  3.000
 4A9  H28  C28  N7   109.24  3.000
 4A9  H29  C28  N7   111.36  3.000
 4A9  C27  C28  N7   110.38  3.000
 4A9  H26  C27  H27  107.17  3.000
 4A9  H26  C27  N8   110.10  3.000
 4A9  H27  C27  N8   111.69  3.000
 4A9  H26  C27  C28  107.93  3.000
 4A9  H27  C27  C28  108.94  3.000
 4A9  N8   C27  C28  110.86  3.000
 4A9  C25  N8   C24  111.13  3.000
 4A9  C25  N8   C27  112.85  3.000
 4A9  C24  N8   C27  109.99  3.000
 4A9  H20  C24  H19  107.22  3.000
 4A9  H20  C24  C23  108.56  3.000
 4A9  H19  C24  C23  108.99  3.000
 4A9  H20  C24  N8   109.12  3.000
 4A9  H19  C24  N8   111.84  3.000
 4A9  C23  C24  N8   110.98  3.000
 4A9  H17  C23  H18  108.14  3.000
 4A9  H17  C23  C24  110.27  3.000
 4A9  H18  C23  C24  109.44  3.000
 4A9  H17  C23  N7   109.78  3.000
 4A9  H18  C23  N7   108.86  3.000
 4A9  C24  C23  N7   110.32  3.000
 4A9  H21  C25  H22  106.26  3.000
 4A9  H21  C25  C26  107.56  3.000
 4A9  H22  C25  C26  108.37  3.000
 4A9  H21  C25  N8   111.99  3.000
 4A9  H22  C25  N8   107.89  3.000
 4A9  C26  C25  N8   114.42  3.000
 4A9  H24  C26  H23  106.15  3.000
 4A9  H24  C26  O3   111.50  3.000
 4A9  H23  C26  O3   111.89  3.000
 4A9  H24  C26  C25  110.58  3.000
 4A9  H23  C26  C25  107.08  3.000
 4A9  O3   C26  C25  109.51  3.000
 4A9  H25  O3   C26  107.94  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
 4A9  CONST_01  C12  C10  C9   C8      0.00   0.0  0
 4A9  CONST_02  C12  C13  C14  C8      0.00   0.0  0
 4A9  CONST_03  C10  C12  C13  C14     0.00   0.0  0
 4A9  CONST_04  C10  C9   C8   C14     0.00   0.0  0
 4A9  CONST_05  C9   C10  C12  C13     0.00   0.0  0
 4A9  CONST_06  C9   C8   C14  C13     0.00   0.0  0
 4A9  CONST_07  C3   C2   C15  C6      0.00   0.0  0
 4A9  CONST_08  C3   C4   C5   C6      0.00   0.0  0
 4A9  CONST_09  C2   C15  C6   C5      0.00   0.0  0
 4A9  CONST_10  C2   C3   C4   C5      0.00   0.0  0
 4A9  CONST_11  C15  C6   C5   C4      0.00   0.0  0
 4A9  CONST_12  C15  C2   C3   C4      0.00   0.0  0
 4A9  CONST_13  C18  N3   C17  C16     0.00   0.0  0
 4A9  CONST_14  N3   C18  S    C16     0.00   0.0  0
 4A9  CONST_15  S    C18  N3   C17     0.00   0.0  0
 4A9  CONST_16  C18  S    C16  C17     0.00   0.0  0
 4A9  CONST_17  S    C16  C17  N3      0.00   0.0  0
 4A9  CONST_18  N6   C22  C29  C19     0.00   0.0  0
 4A9  CONST_19  N6   C20  N5   C19     0.00   0.0  0
 4A9  CONST_20  C20  N5   C19  C29     0.00   0.0  0
 4A9  CONST_21  C20  N6   C22  C29     0.00   0.0  0
 4A9  CONST_22  N5   C19  C29  C22     0.00   0.0  0
 4A9  CONST_23  N5   C20  N6   C22     0.00   0.0  0
 4A9  CONST_24  N7   C22  C29  C19   180.00   0.0  0
 4A9  CONST_25  N7   C22  N6   C20   180.00   0.0  0
 4A9  CONST_26  C10  C9   C8   C7    180.00   0.0  0
 4A9  CONST_27  C13  C14  C8   C7    180.00   0.0  0
 4A9  CONST_28  C11  C10  C9   C8    180.00   0.0  0
 4A9  CONST_29  C11  C10  C12  C13   180.00   0.0  0
 4A9  CONST_30  C2   C15  C6   N2    180.00   0.0  0
 4A9  CONST_31  C4   C5   C6   N2    180.00   0.0  0
 4A9  CONST_32  N1   C2   C15  C6    180.00   0.0  0
 4A9  CONST_33  N1   C2   C3   C4    180.00   0.0  0
 4A9  CONST_34  N3   C17  C16  C1    180.00   0.0  0
 4A9  CONST_35  C18  S    C16  C1    180.00   0.0  0
 4A9  CONST_36  N4   C18  S    C16   180.00   0.0  0
 4A9  CONST_37  N4   C18  N3   C17   180.00   0.0  0
 4A9  CONST_38  C22  C29  C19  N4    180.00   0.0  0
 4A9  CONST_39  C20  N5   C19  N4    180.00   0.0  0
 4A9  CONST_40  C21  C20  N5   C19   180.00   0.0  0
 4A9  CONST_41  C21  C20  N6   C22   180.00   0.0  0
 4A9  CONST_42  H9   C13  C14  C8    180.00   0.0  0
 4A9  CONST_43  H8   C12  C13  C14   180.00   0.0  0
 4A9  CONST_44  H7   C9   C8   C14   180.00   0.0  0
 4A9  CONST_45  H10  C14  C13  C12   180.00   0.0  0
 4A9  CONST_46  H4   C4   C5   C6    180.00   0.0  0
 4A9  CONST_47  H11  C15  C6   C5    180.00   0.0  0
 4A9  CONST_48  H3   C3   C4   C5    180.00   0.0  0
 4A9  CONST_49  H5   C5   C4   C3    180.00   0.0  0
 4A9  CONST_50  H12  C17  N3   C18   180.00   0.0  0
 4A9  CONST_51  H30  C29  C22  N6    180.00   0.0  0
 4A9  CONST_52  C6   N2   C7   C8    180.00   0.0  0
 4A9  CONST_53  C16  C1   N1   C2    180.00   0.0  0
 4A9  CONST_54  C15  C6   N2   C7      0.00   0.0  0
 4A9  CONST_55  C5   C6   N2   C7    180.00   0.0  0
 4A9  CONST_56  C1   N1   C2   C3      0.00   0.0  0
 4A9  CONST_57  C1   N1   C2   C15   180.00   0.0  0
 4A9  CONST_58  H6   N2   C6   C5      0.00   0.0  0
 4A9  CONST_59  H2   N1   C2   C3    180.00   0.0  0
 4A9  CONST_60  C6   N2   C7   O2      0.00   0.0  0
 4A9  CONST_61  O1   C1   N1   C2      0.00   0.0  0
 4A9  Var_01    C28  N7   C22  C29    -2.58  30.0  2
 4A9  Var_02    C27  C28  N7   C22  -124.77  30.0  1
 4A9  Var_03    C24  C23  N7   C22   124.87  30.0  1
 4A9  Var_04    N8   C27  C28  N7    -56.36  30.0  1
 4A9  Var_05    N8   C24  C23  N7     56.16  30.0  1
 4A9  Var_06    C24  N8   C27  C28    58.32  30.0  1
 4A9  Var_07    C23  C24  N8   C27   -58.33  30.0  1
 4A9  Var_08    C19  N4   C18  N3     18.60  30.0  2
 4A9  Var_09    C29  C19  N4   C18  -171.20  30.0  2
 4A9  Var_10    C9   C8   C7   O2     25.95  30.0  2
 4A9  Var_11    F3   C11  C10  C12   118.76  30.0  3
 4A9  Var_12    C17  C16  C1   N1    169.01  30.0  2
 4A9  Var_13    C26  C25  N8   C27    68.07  30.0  3
 4A9  Var_14    H15  C21  C20  N6    136.79  30.0  2
 4A9  Var_15    O3   C26  C25  N8     59.97  30.0  3

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
 4A9  plan-1  C1   0.020
 4A9  plan-1  C16  0.020
 4A9  plan-1  C17  0.020
 4A9  plan-1  N3   0.020
 4A9  plan-1  C18  0.020
 4A9  plan-1  S    0.020
 4A9  plan-1  N4   0.020
 4A9  plan-1  H12  0.020
 4A9  plan-2  C7   0.020
 4A9  plan-2  C8   0.020
 4A9  plan-2  C14  0.020
 4A9  plan-2  C13  0.020
 4A9  plan-2  C12  0.020
 4A9  plan-2  C10  0.020
 4A9  plan-2  C11  0.020
 4A9  plan-2  C9   0.020
 4A9  plan-2  H10  0.020
 4A9  plan-2  H9   0.020
 4A9  plan-2  H8   0.020
 4A9  plan-2  H7   0.020
 4A9  plan-3  N2   0.020
 4A9  plan-3  C6   0.020
 4A9  plan-3  C5   0.020
 4A9  plan-3  C4   0.020
 4A9  plan-3  C3   0.020
 4A9  plan-3  C15  0.020
 4A9  plan-3  C2   0.020
 4A9  plan-3  N1   0.020
 4A9  plan-3  H5   0.020
 4A9  plan-3  H4   0.020
 4A9  plan-3  H3   0.020
 4A9  plan-3  H11  0.020
 4A9  plan-4  N4   0.020
 4A9  plan-4  C19  0.020
 4A9  plan-4  C29  0.020
 4A9  plan-4  C22  0.020
 4A9  plan-4  N6   0.020
 4A9  plan-4  C20  0.020
 4A9  plan-4  C21  0.020
 4A9  plan-4  N5   0.020
 4A9  plan-4  N7   0.020
 4A9  plan-4  H30  0.020
 4A9  plan-5  O2   0.020
 4A9  plan-5  C7   0.020
 4A9  plan-5  C8   0.020
 4A9  plan-5  N2   0.020
 4A9  plan-5  C6   0.020
 4A9  plan-5  H6   0.020
 4A9  plan-6  C2   0.020
 4A9  plan-6  N1   0.020
 4A9  plan-6  C1   0.020
 4A9  plan-6  O1   0.020
 4A9  plan-6  C16  0.020
 4A9  plan-6  H2   0.020

