# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 12:55:18 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: (5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC1=NC(=O)[C@](C)(S1)C(F)(F)F)c2ccccc2F
#
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
 A21  A21  (5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one  ligand  33  21  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A21
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
 A21  F3   F  F     0  -0.297  -2.0874  -1.5593   0.8572
 A21  C2   C  CT    0   1.072  -3.0687  -0.7787   0.3926
 A21  F4   F  F     0  -0.291  -3.7880  -1.5077  -0.4593
 A21  F1   F  F     0  -0.299  -3.8629  -0.4796   1.4256
 A21  C8   C  CR5   0  -0.615  -2.5100   0.4814  -0.2589
 A21  C13  C  CR5   0   0.521  -1.3880   0.0811  -1.2620
 A21  O2   O  O     0  -0.416  -1.6616  -0.5544  -2.2526
 A21  N2   N  N     0  -0.463  -0.1489   0.5102  -0.9239
 A21  C4   C  CH3   0  -0.635  -3.5922   1.2965  -0.9571
 A21  S1   S  S2    0   0.163  -1.6665   1.4454   1.0243
 A21  C11  C  CR5   0   0.384  -0.1379   1.1909   0.1853
 A21  N3   N  NH1   0  -0.619   0.9562   1.7069   0.7038
 A21  C1   C  CH1   0  -0.141   2.2663   1.5539   0.0843
 A21  C3   C  CH3   0  -0.671   3.2269   2.5483   0.7240
 A21  C6   C  CR6   0  -0.065   2.7744   0.1350   0.2204
 A21  C18  C  CR6   0   0.520   3.5764  -0.4276  -0.7596
 A21  F2   F  F     0  -0.314   3.8656   0.3018  -1.8532
 A21  C22  C  CR16  0  -0.279   2.5037  -0.6438   1.3411
 A21  C21  C  CR16  0  -0.255   3.0104  -1.9297   1.4637
 A21  C9   C  CR16  0  -0.251   3.8065  -2.4605   0.4579
 A21  C19  C  CR16  0  -0.402   4.0963  -1.7037  -0.6680
 A21  H4   H  HCH3  0   0.271  -4.3858   1.5860  -0.2702
 A21  H4A  H  HCH3  0   0.271  -3.1570   2.2048  -1.3690
 A21  H4B  H  HCH3  0   0.269  -4.0302   0.7288  -1.7761
 A21  H1   H  HCH1  0   0.284   2.1529   1.8009  -0.9718
 A21  H3   H  HCH3  0   0.259   4.2115   2.4602   0.2688
 A21  H3A  H  HCH3  0   0.257   2.8787   3.5714   0.5808
 A21  H3B  H  HCH3  0   0.242   3.3340   2.3589   1.7933
 A21  H22  H  HCR6  0   0.261   1.8797  -0.2422   2.1303
 A21  H21  H  HCR6  0   0.262   2.7808  -2.5166   2.3427
 A21  H9   H  HCR6  0   0.268   4.2032  -3.4630   0.5453
 A21  H19  H  HCR6  0   0.280   4.7123  -2.0970  -1.4662
 A21  H12  H  HNH1  0   0.429   0.8958   2.2235   1.5691

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
 A21  F3   C2   single    1.337  0.020  1.337
 A21  C2   F4   single    1.332  0.020  1.332
 A21  C2   F1   single    1.337  0.020  1.337
 A21  C2   C8   single    1.525  0.020  1.525
 A21  C8   C13  single    1.557  0.020  1.557
 A21  C8   C4   single    1.524  0.020  1.524
 A21  C8   S1   single    1.813  0.020  1.813
 A21  C13  O2   double    1.208  0.020  1.208
 A21  C13  N2   single    1.354  0.020  1.354
 A21  N2   C11  double    1.301  0.020  1.301
 A21  C4   H4   single    0.970  0.020  1.090
 A21  C4   H4A  single    0.970  0.020  1.090
 A21  C4   H4B  single    0.970  0.020  1.090
 A21  S1   C11  single    1.762  0.020  1.762
 A21  C11  N3   single    1.316  0.020  1.316
 A21  N3   C1   single    1.457  0.020  1.457
 A21  C1   C3   single    1.523  0.020  1.523
 A21  C1   C6   single    1.513  0.020  1.513
 A21  C1   H1   single    0.970  0.020  1.090
 A21  C3   H3   single    0.970  0.020  1.090
 A21  C3   H3A  single    0.970  0.020  1.090
 A21  C3   H3B  single    0.970  0.020  1.090
 A21  C6   C18  aromatic  1.386  0.020  1.386
 A21  C6   C22  aromatic  1.391  0.020  1.391
 A21  C18  F2   single    1.346  0.020  1.346
 A21  C18  C19  aromatic  1.381  0.020  1.381
 A21  C22  C21  aromatic  1.388  0.020  1.388
 A21  C22  H22  single    0.930  0.020  1.080
 A21  C21  C9   aromatic  1.388  0.020  1.388
 A21  C21  H21  single    0.930  0.020  1.080
 A21  C9   C19  aromatic  1.387  0.020  1.387
 A21  C9   H9   single    0.930  0.020  1.080
 A21  C19  H19  single    0.930  0.020  1.080
 A21  N3   H12  single    0.860  0.020  1.020

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
 A21  C8   C2   F1   111.29  3.000
 A21  C8   C2   F4   112.14  3.000
 A21  F1   C2   F4   107.20  3.000
 A21  C8   C2   F3   111.23  3.000
 A21  F1   C2   F3   107.34  3.000
 A21  F4   C2   F3   107.39  3.000
 A21  S1   C8   C4   111.73  3.000
 A21  S1   C8   C13  104.91  3.000
 A21  C4   C8   C13  110.73  3.000
 A21  S1   C8   C2   107.91  3.000
 A21  C4   C8   C2   112.18  3.000
 A21  C13  C8   C2   109.08  3.000
 A21  N2   C13  O2   125.35  3.000
 A21  N2   C13  C8   114.64  3.000
 A21  O2   C13  C8   120.00  3.000
 A21  C11  N2   C13  112.72  3.000
 A21  H4B  C4   H4A  108.14  3.000
 A21  H4B  C4   H4   108.67  3.000
 A21  H4A  C4   H4   107.97  3.000
 A21  H4B  C4   C8   110.57  3.000
 A21  H4A  C4   C8   109.62  3.000
 A21  H4   C4   C8   111.76  3.000
 A21  C11  S1   C8    89.42  3.000
 A21  N3   C11  S1   118.49  3.000
 A21  N3   C11  N2   123.22  3.000
 A21  S1   C11  N2   118.29  3.000
 A21  H12  N3   C1   118.16  3.000
 A21  H12  N3   C11  119.24  3.000
 A21  C1   N3   C11  122.60  3.000
 A21  H1   C1   C6   109.54  3.000
 A21  H1   C1   C3   108.93  3.000
 A21  C6   C1   C3   111.25  3.000
 A21  H1   C1   N3   107.12  3.000
 A21  C6   C1   N3   111.23  3.000
 A21  C3   C1   N3   108.66  3.000
 A21  H3B  C3   H3A  108.84  3.000
 A21  H3B  C3   H3   107.89  3.000
 A21  H3A  C3   H3   108.05  3.000
 A21  H3B  C3   C1   111.11  3.000
 A21  H3A  C3   C1   110.85  3.000
 A21  H3   C3   C1   110.00  3.000
 A21  C22  C6   C18  117.07  3.000
 A21  C22  C6   C1   122.13  3.000
 A21  C18  C6   C1   120.76  3.000
 A21  C19  C18  F2   118.28  3.000
 A21  C19  C18  C6   123.10  3.000
 A21  F2   C18  C6   118.62  3.000
 A21  H22  C22  C21  119.31  3.000
 A21  H22  C22  C6   119.44  3.000
 A21  C21  C22  C6   121.25  3.000
 A21  H21  C21  C9   120.20  3.000
 A21  H21  C21  C22  119.81  3.000
 A21  C9   C21  C22  119.99  3.000
 A21  H9   C9   C19  119.64  3.000
 A21  H9   C9   C21  120.41  3.000
 A21  C19  C9   C21  119.95  3.000
 A21  H19  C19  C9   121.29  3.000
 A21  H19  C19  C18  120.08  3.000
 A21  C9   C19  C18  118.64  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
 A21  CONST_01  C9   C19  C18  C6     0.00   0.0  0
 A21  CONST_02  C9   C21  C22  C6     0.00   0.0  0
 A21  CONST_03  C21  C22  C6   C18    0.00   0.0  0
 A21  CONST_04  C21  C9   C19  C18    0.00   0.0  0
 A21  CONST_05  C19  C18  C6   C22    0.00   0.0  0
 A21  CONST_06  C19  C9   C21  C22    0.00   0.0  0
 A21  CONST_07  S1   C11  N2   C13    0.00   0.0  0
 A21  CONST_08  C19  C18  C6   C1   180.00   0.0  0
 A21  CONST_09  C21  C22  C6   C1   180.00   0.0  0
 A21  CONST_10  C22  C6   C18  F2   180.00   0.0  0
 A21  CONST_11  C9   C19  C18  F2   180.00   0.0  0
 A21  CONST_12  N3   C11  N2   C13  180.00   0.0  0
 A21  CONST_13  H19  C19  C18  C6   180.00   0.0  0
 A21  CONST_14  H21  C21  C22  C6   180.00   0.0  0
 A21  CONST_15  H22  C22  C6   C18  180.00   0.0  0
 A21  CONST_16  H9   C9   C19  C18  180.00   0.0  0
 A21  CONST_17  C1   N3   C11  N2     0.00   0.0  0
 A21  CONST_18  C1   N3   C11  S1   180.00   0.0  0
 A21  CONST_19  H12  N3   C11  N2   180.00   0.0  0
 A21  Var_01    N2   C11  S1   C8     0.96  30.0  1

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
 A21  chir_01  C8  C13  C4  S1  positiv
 A21  chir_02  C1  N3   C3  C6  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
 A21  plan-1  C1   0.020
 A21  plan-1  C6   0.020
 A21  plan-1  C18  0.020
 A21  plan-1  F2   0.020
 A21  plan-1  C22  0.020
 A21  plan-1  C21  0.020
 A21  plan-1  C9   0.020
 A21  plan-1  C19  0.020
 A21  plan-1  H22  0.020
 A21  plan-1  H21  0.020
 A21  plan-1  H9   0.020
 A21  plan-1  H19  0.020
 A21  plan-2  C13  0.020
 A21  plan-2  N2   0.020
 A21  plan-2  S1   0.020
 A21  plan-2  C11  0.020
 A21  plan-2  N3   0.020
 A21  plan-2  C1   0.020
 A21  plan-2  H12  0.020
 A21  plan-3  C8   0.020
 A21  plan-3  C13  0.020
 A21  plan-3  O2   0.020
 A21  plan-3  N2   0.020

