# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 04:02:50 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: [4-amino-2-(phenylamino)-1,3-thiazol-5-yl][3-(trifluoromethyl)phenyl]methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(Nc2ccccc2)sc1C(=O)c3cccc(c3)C(F)(F)F
#
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
 25Z  25Z  '[4-amino-2-(phenylamino)-1,3-thiazol-5-yl][3-(trifluoromethyl)phenyl]methanone'  ligand  37  25  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_25Z
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
 25Z  C1    C  CR16  0  -0.287  -4.0680   1.7701  -0.7107
 25Z  F1    F  F     0  -0.301  -6.2473   1.5074   0.9286
 25Z  N1    N  N     0  -0.481   2.6061  -1.2553  -0.2811
 25Z  O1    O  O     0  -0.468  -1.4403  -2.4525  -0.7585
 25Z  S1    S  S2    0   0.171   0.9017   0.6900  -0.1611
 25Z  C2    C  CR6   0  -0.177  -4.1862   0.6737   0.1334
 25Z  F2    F  F     0  -0.314  -4.9706   0.5009   2.3385
 25Z  N2    N  NH1   0  -0.758   3.5349   0.8566   0.1667
 25Z  C3    C  CR16  0  -0.310  -3.2074  -0.3125   0.1438
 25Z  F3    F  F     0  -0.313  -6.0109  -0.6290   0.8369
 25Z  N3    N  NH2   0  -0.823   1.3148  -3.1231  -0.7006
 25Z  C4    C  CR6   0  -0.020  -2.0865  -0.1894  -0.6669
 25Z  C5    C  CR16  0  -0.275  -1.9711   0.9096  -1.5157
 25Z  C6    C  CR16  0  -0.224  -2.9622   1.8778  -1.5413
 25Z  C7    C  CT    0   1.054  -5.3568   0.5206   1.0544
 25Z  C8    C  C     0   0.366  -1.0634  -1.2813  -0.6549
 25Z  C9    C  CR5   0  -0.476   0.3003  -0.9264  -0.5008
 25Z  C10   C  CR5   0   0.361   2.5090   0.0291  -0.0833
 25Z  C11   C  CR5   0   0.617   1.3900  -1.8113  -0.5029
 25Z  C12   C  CR6   0   0.359   4.9012   0.5764   0.2860
 25Z  C13   C  CR16  0  -0.347   5.7243   1.6534   0.6272
 25Z  C14   C  CR16  0  -0.244   7.0902   1.4786   0.7611
 25Z  C15   C  CR16  0  -0.270   7.6625   0.2287   0.5585
 25Z  C16   C  CR16  0  -0.244   6.8439  -0.8379   0.2202
 25Z  C17   C  CR16  0  -0.307   5.4707  -0.6802   0.0812
 25Z  H1    H  HCR6  0   0.278  -4.8249   2.5412  -0.7380
 25Z  HN2   H  HNH1  0   0.429   3.2950   1.8264   0.3122
 25Z  H3    H  HCR6  0   0.280  -3.2985  -1.1756   0.7922
 25Z  HN3   H  HNH2  0   0.406   2.1524  -3.6786  -0.7174
 25Z  HN3A  H  HNH2  0   0.416   0.4239  -3.5604  -0.8640
 25Z  H5    H  HCR6  0   0.281  -1.1208   0.9992  -2.1803
 25Z  H6    H  HCR6  0   0.276  -2.8767   2.7210  -2.2128
 25Z  H13   H  HCR6  0   0.274   5.2901   2.6332   0.7894
 25Z  H14   H  HCR6  0   0.262   7.7078   2.3268   1.0260
 25Z  H15   H  HCR6  0   0.257   8.7304   0.0907   0.6622
 25Z  H16   H  HCR6  0   0.260   7.2723  -1.8186   0.0571
 25Z  H17   H  HCR6  0   0.291   4.8581  -1.5270  -0.1817

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
 25Z  C1   C2    aromatic  1.389  0.020  1.389
 25Z  C1   C6    aromatic  1.387  0.020  1.387
 25Z  F1   C7    single    1.335  0.020  1.335
 25Z  N1   C10   aromatic  1.303  0.020  1.303
 25Z  N1   C11   aromatic  1.355  0.020  1.355
 25Z  O1   C8    double    1.235  0.020  1.235
 25Z  S1   C9    aromatic  1.758  0.020  1.758
 25Z  S1   C10   aromatic  1.740  0.020  1.740
 25Z  C2   C3    aromatic  1.390  0.020  1.390
 25Z  C2   C7    single    1.497  0.020  1.497
 25Z  F2   C7    single    1.341  0.020  1.341
 25Z  N2   C10   single    1.342  0.020  1.342
 25Z  N2   C12   single    1.400  0.020  1.400
 25Z  C3   C4    aromatic  1.389  0.020  1.389
 25Z  F3   C7    single    1.340  0.020  1.340
 25Z  N3   C11   single    1.329  0.020  1.329
 25Z  C4   C5    aromatic  1.393  0.020  1.393
 25Z  C4   C8    single    1.496  0.020  1.496
 25Z  C5   C6    aromatic  1.386  0.020  1.386
 25Z  C8   C9    single    1.418  0.020  1.418
 25Z  C9   C11   aromatic  1.404  0.020  1.404
 25Z  C12  C13   aromatic  1.398  0.020  1.398
 25Z  C12  C17   aromatic  1.395  0.020  1.395
 25Z  C13  C14   aromatic  1.383  0.020  1.383
 25Z  C14  C15   aromatic  1.389  0.020  1.389
 25Z  C15  C16   aromatic  1.387  0.020  1.387
 25Z  C16  C17   aromatic  1.389  0.020  1.389
 25Z  C1   H1    single    0.930  0.020  1.080
 25Z  N2   HN2   single    0.860  0.020  1.020
 25Z  C3   H3    single    0.930  0.020  1.080
 25Z  N3   HN3   single    0.860  0.020  1.020
 25Z  N3   HN3A  single    0.860  0.020  1.020
 25Z  C5   H5    single    0.930  0.020  1.080
 25Z  C6   H6    single    0.930  0.020  1.080
 25Z  C13  H13   single    0.930  0.020  1.080
 25Z  C14  H14   single    0.930  0.020  1.080
 25Z  C15  H15   single    0.930  0.020  1.080
 25Z  C16  H16   single    0.930  0.020  1.080
 25Z  C17  H17   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
 25Z  H1    C1   C6   119.19  3.000
 25Z  H1    C1   C2   121.26  3.000
 25Z  C6    C1   C2   119.54  3.000
 25Z  C11   N1   C10  111.24  3.000
 25Z  C10   S1   C9    88.59  3.000
 25Z  C7    C2   C3   118.26  3.000
 25Z  C7    C2   C1   121.41  3.000
 25Z  C3    C2   C1   120.33  3.000
 25Z  HN2   N2   C12  114.33  3.000
 25Z  HN2   N2   C10  115.95  3.000
 25Z  C12   N2   C10  129.70  3.000
 25Z  H3    C3   C4   119.20  3.000
 25Z  H3    C3   C2   120.71  3.000
 25Z  C4    C3   C2   120.08  3.000
 25Z  HN3A  N3   HN3  119.68  3.000
 25Z  HN3A  N3   C11  120.23  3.000
 25Z  HN3   N3   C11  120.06  3.000
 25Z  C8    C4   C5   121.58  3.000
 25Z  C8    C4   C3   118.85  3.000
 25Z  C5    C4   C3   119.50  3.000
 25Z  H5    C5   C6   119.50  3.000
 25Z  H5    C5   C4   120.28  3.000
 25Z  C6    C5   C4   120.20  3.000
 25Z  H6    C6   C5   119.98  3.000
 25Z  H6    C6   C1   119.70  3.000
 25Z  C5    C6   C1   120.32  3.000
 25Z  F3    C7   F2   106.46  3.000
 25Z  F3    C7   C2   111.68  3.000
 25Z  F2    C7   C2   111.43  3.000
 25Z  F3    C7   F1   107.04  3.000
 25Z  F2    C7   F1   107.04  3.000
 25Z  C2    C7   F1   112.82  3.000
 25Z  C9    C8   C4   118.42  3.000
 25Z  C9    C8   O1   122.70  3.000
 25Z  C4    C8   O1   118.87  3.000
 25Z  C11   C9   C8   126.07  3.000
 25Z  C11   C9   S1   108.33  3.000
 25Z  C8    C9   S1   125.47  3.000
 25Z  N2    C10  S1   118.72  3.000
 25Z  N2    C10  N1   125.40  3.000
 25Z  S1    C10  N1   115.88  3.000
 25Z  C9    C11  N3   125.36  3.000
 25Z  C9    C11  N1   115.95  3.000
 25Z  N3    C11  N1   118.69  3.000
 25Z  C17   C12  C13  119.31  3.000
 25Z  C17   C12  N2   124.50  3.000
 25Z  C13   C12  N2   116.19  3.000
 25Z  H13   C13  C14  119.68  3.000
 25Z  H13   C13  C12  119.81  3.000
 25Z  C14   C13  C12  120.51  3.000
 25Z  H14   C14  C15  120.37  3.000
 25Z  H14   C14  C13  119.22  3.000
 25Z  C15   C14  C13  120.41  3.000
 25Z  H15   C15  C16  120.54  3.000
 25Z  H15   C15  C14  120.49  3.000
 25Z  C16   C15  C14  118.97  3.000
 25Z  H16   C16  C17  118.62  3.000
 25Z  H16   C16  C15  120.00  3.000
 25Z  C17   C16  C15  121.38  3.000
 25Z  H17   C17  C16  119.80  3.000
 25Z  H17   C17  C12  120.77  3.000
 25Z  C16   C17  C12  119.43  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
 25Z  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 25Z  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 25Z  CONST_03  C9    S1   C10  N1      0.00   0.0  0
 25Z  CONST_04  S1    C9   C11  N1      0.00   0.0  0
 25Z  CONST_05  C11   N1   C10  S1      0.00   0.0  0
 25Z  CONST_06  C5    C6   C1   C2      0.00   0.0  0
 25Z  CONST_07  C5    C4   C3   C2      0.00   0.0  0
 25Z  CONST_08  C6    C1   C2   C3      0.00   0.0  0
 25Z  CONST_09  C6    C5   C4   C3      0.00   0.0  0
 25Z  CONST_10  C10   N1   C11  C9      0.00   0.0  0
 25Z  CONST_11  C11   C9   S1   C10     0.00   0.0  0
 25Z  CONST_12  C15   C14  C13  C12     0.00   0.0  0
 25Z  CONST_13  C15   C16  C17  C12     0.00   0.0  0
 25Z  CONST_14  C16   C17  C12  C13     0.00   0.0  0
 25Z  CONST_15  C16   C15  C14  C13     0.00   0.0  0
 25Z  CONST_16  C17   C12  C13  C14     0.00   0.0  0
 25Z  CONST_17  C17   C16  C15  C14     0.00   0.0  0
 25Z  CONST_18  C8    C9   C11  N1    180.00   0.0  0
 25Z  CONST_19  N3    C11  C9   S1    180.00   0.0  0
 25Z  CONST_20  C8    C4   C3   C2    180.00   0.0  0
 25Z  CONST_21  C11   N1   C10  N2    180.00   0.0  0
 25Z  CONST_22  C9    S1   C10  N2    180.00   0.0  0
 25Z  CONST_23  C14   C13  C12  N2    180.00   0.0  0
 25Z  CONST_24  C16   C17  C12  N2    180.00   0.0  0
 25Z  CONST_25  C10   N1   C11  N3    180.00   0.0  0
 25Z  CONST_26  C7    C2   C3   C4    180.00   0.0  0
 25Z  CONST_27  C7    C2   C1   C6    180.00   0.0  0
 25Z  CONST_28  C8    C4   C5   C6    180.00   0.0  0
 25Z  CONST_29  C10   S1   C9   C8    180.00   0.0  0
 25Z  CONST_30  H3    C3   C2   C1    180.00   0.0  0
 25Z  CONST_31  H5    C5   C6   C1    180.00   0.0  0
 25Z  CONST_32  H6    C6   C1   C2    180.00   0.0  0
 25Z  CONST_33  H1    C1   C2   C3    180.00   0.0  0
 25Z  CONST_34  H14   C14  C13  C12   180.00   0.0  0
 25Z  CONST_35  H16   C16  C17  C12   180.00   0.0  0
 25Z  CONST_36  H17   C17  C12  C13   180.00   0.0  0
 25Z  CONST_37  H15   C15  C14  C13   180.00   0.0  0
 25Z  CONST_38  H13   C13  C14  C15   180.00   0.0  0
 25Z  CONST_39  HN3   N3   C11  N1      0.00   0.0  0
 25Z  CONST_40  HN3A  N3   C11  N1    180.00   0.0  0
 25Z  Var_01    C12   N2   C10  N1     -0.57  30.0  1
 25Z  Var_02    C4    C8   C9   S1      6.39  30.0  2
 25Z  Var_03    C9    C8   C4   C3   -131.02  30.0  2
 25Z  Var_04    C13   C12  N2   C10  -176.56  30.0  2
 25Z  Var_05    F1    C7   C2   C1      1.98  30.0  2

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
 25Z  plan-1  N1    0.020
 25Z  plan-1  S1    0.020
 25Z  plan-1  N2    0.020
 25Z  plan-1  N3    0.020
 25Z  plan-1  C8    0.020
 25Z  plan-1  C9    0.020
 25Z  plan-1  C10   0.020
 25Z  plan-1  C11   0.020
 25Z  plan-2  C1    0.020
 25Z  plan-2  C2    0.020
 25Z  plan-2  C3    0.020
 25Z  plan-2  C4    0.020
 25Z  plan-2  C5    0.020
 25Z  plan-2  C6    0.020
 25Z  plan-2  C7    0.020
 25Z  plan-2  C8    0.020
 25Z  plan-2  H1    0.020
 25Z  plan-2  H3    0.020
 25Z  plan-2  H5    0.020
 25Z  plan-2  H6    0.020
 25Z  plan-3  N2    0.020
 25Z  plan-3  C12   0.020
 25Z  plan-3  C13   0.020
 25Z  plan-3  C14   0.020
 25Z  plan-3  C15   0.020
 25Z  plan-3  C16   0.020
 25Z  plan-3  C17   0.020
 25Z  plan-3  H13   0.020
 25Z  plan-3  H14   0.020
 25Z  plan-3  H15   0.020
 25Z  plan-3  H16   0.020
 25Z  plan-3  H17   0.020
 25Z  plan-4  N3    0.020
 25Z  plan-4  C11   0.020
 25Z  plan-4  HN3   0.020
 25Z  plan-4  HN3A  0.020
 25Z  plan-5  O1    0.020
 25Z  plan-5  C4    0.020
 25Z  plan-5  C8    0.020
 25Z  plan-5  C9    0.020

