# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 21:19:00 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1csc(n1)c2ccc(cc2)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
 JL7  JL7  '2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid'  ligand  23  18  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JL7
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
 JL7  C10   C  CR16   0  -0.311  -0.9291  -1.3532   0.0223
 JL7  C13   C  CR16   0  -0.257  -1.9668   1.2170  -0.0318
 JL7  C15   C  CT     0   1.052  -4.3060   0.3250   0.0123
 JL7  O01   O  O      0  -0.593   5.8225   0.5919   0.0105
 JL7  O03   O  OC    -1  -0.588   4.3923   2.3094   0.0669
 JL7  C04   C  C      0   0.163   3.5300   0.1252   0.0214
 JL7  C05   C  C1     0  -0.524   3.6759  -1.2312   0.0073
 JL7  S06   S  S2     0   0.235   2.1497  -1.9938  -0.0025
 JL7  C07   C  C      0   0.004   1.3931  -0.4327   0.0121
 JL7  N08   N  N      0  -0.389   2.2352   0.5512   0.0237
 JL7  C09   C  CR6    0   0.106  -0.0601  -0.2631   0.0061
 JL7  C11   C  CR16   0  -0.255  -2.2997  -1.1640   0.0099
 JL7  C12   C  CR6    0  -0.207  -2.8244   0.1224  -0.0215
 JL7  C14   C  CR16   0  -0.280  -0.5978   1.0245  -0.0197
 JL7  F16   F  F      0  -0.306  -4.6747   1.4705  -0.5709
 JL7  F17   F  F      0  -0.307  -4.9646  -0.6623  -0.6055
 JL7  F18   F  F      0  -0.314  -4.7698   0.3660   1.2714
 JL7  H101  H  HCR6   0   0.262  -0.5499  -2.3676   0.0441
 JL7  H131  H  HCR6   0   0.276  -2.3518   2.2278  -0.0530
 JL7  H051  H  H      0   0.304   4.5883  -1.8050   0.0033
 JL7  H111  H  HCR6   0   0.281  -2.9465  -2.0308   0.0209
 JL7  H141  H  HCR6   0   0.280   0.0628   1.8801  -0.0325
 JL7  C02   C  C      0   0.367   4.6881   1.1044   0.0344

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
 JL7  S06  C05   aromatic  1.706  0.020  1.706
 JL7  S06  C07   aromatic  1.735  0.020  1.735
 JL7  C05  C04   aromatic  1.364  0.020  1.364
 JL7  C10  C11   aromatic  1.384  0.020  1.384
 JL7  C10  C09   aromatic  1.394  0.020  1.394
 JL7  C11  C12   aromatic  1.390  0.020  1.390
 JL7  O01  C02   deloc     1.245  0.020  1.245
 JL7  F17  C15   single    1.338  0.020  1.338
 JL7  C07  C09   single    1.463  0.020  1.463
 JL7  C07  N08   aromatic  1.295  0.020  1.295
 JL7  C04  C02   single    1.517  0.020  1.517
 JL7  C04  N08   aromatic  1.363  0.020  1.363
 JL7  C09  C14   aromatic  1.396  0.020  1.396
 JL7  F16  C15   single    1.337  0.020  1.337
 JL7  C02  O03   deloc     1.241  0.020  1.241
 JL7  C12  C15   single    1.496  0.020  1.496
 JL7  C12  C13   aromatic  1.391  0.020  1.391
 JL7  C15  F18   single    1.342  0.020  1.342
 JL7  C14  C13   aromatic  1.383  0.020  1.383
 JL7  C10  H101  single    0.930  0.020  1.080
 JL7  C13  H131  single    0.930  0.020  1.080
 JL7  C05  H051  single    0.930  0.020  1.080
 JL7  C11  H111  single    0.930  0.020  1.080
 JL7  C14  H141  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
 JL7  H101  C10  C11  118.36  3.000
 JL7  H101  C10  C09  120.95  3.000
 JL7  C11   C10  C09  120.69  3.000
 JL7  H131  C13  C14  118.86  3.000
 JL7  H131  C13  C12  121.08  3.000
 JL7  C14   C13  C12  120.06  3.000
 JL7  F18   C15  F17  106.59  3.000
 JL7  F18   C15  F16  106.71  3.000
 JL7  F17   C15  F16  107.15  3.000
 JL7  F18   C15  C12  111.56  3.000
 JL7  F16   C15  C12  112.29  3.000
 JL7  F17   C15  C12  112.16  3.000
 JL7  N08   C04  C05  114.35  3.000
 JL7  N08   C04  C02  121.57  3.000
 JL7  C05   C04  C02  124.08  3.000
 JL7  H051  C05  S06  121.28  3.000
 JL7  H051  C05  C04  128.30  3.000
 JL7  S06   C05  C04  110.41  3.000
 JL7  C07   S06  C05   89.30  3.000
 JL7  C09   C07  N08  123.90  3.000
 JL7  N08   C07  S06  113.59  3.000
 JL7  C09   C07  S06  122.51  3.000
 JL7  C07   N08  C04  112.34  3.000
 JL7  C14   C09  C07  119.32  3.000
 JL7  C14   C09  C10  118.78  3.000
 JL7  C07   C09  C10  121.90  3.000
 JL7  H111  C11  C12  121.09  3.000
 JL7  H111  C11  C10  118.86  3.000
 JL7  C12   C11  C10  120.05  3.000
 JL7  C11   C12  C15  119.92  3.000
 JL7  C15   C12  C13  120.29  3.000
 JL7  C11   C12  C13  119.74  3.000
 JL7  H141  C14  C09  119.67  3.000
 JL7  H141  C14  C13  119.65  3.000
 JL7  C09   C14  C13  120.68  3.000
 JL7  C04   C02  O03  116.43  3.000
 JL7  O03   C02  O01  128.11  3.000
 JL7  C04   C02  O01  115.46  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
 JL7  CONST_01  C13   C12  C11  C10    0.00   0.0  0
 JL7  CONST_02  S06   C07  C09  C10    0.00   0.0  0
 JL7  CONST_03  N08   C07  C09  C10  180.00   0.0  0
 JL7  CONST_04  C13   C14  C09  C10    0.00   0.0  0
 JL7  CONST_05  C07   C09  C14  C13  180.00   0.0  0
 JL7  CONST_06  C07   S06  C05  C04    0.00   0.0  0
 JL7  CONST_07  S06   C07  N08  C04    0.00   0.0  0
 JL7  CONST_08  C09   C07  N08  C04  180.00   0.0  0
 JL7  CONST_09  C09   C07  S06  C05  180.00   0.0  0
 JL7  CONST_10  N08   C07  S06  C05    0.00   0.0  0
 JL7  CONST_11  C07   N08  C04  C05    0.00   0.0  0
 JL7  CONST_12  N08   C04  C05  S06    0.00   0.0  0
 JL7  CONST_13  C14   C09  C07  S06  180.00   0.0  0
 JL7  CONST_14  C11   C10  C09  C07  180.00   0.0  0
 JL7  CONST_15  C14   C09  C07  N08    0.00   0.0  0
 JL7  CONST_16  C12   C11  C10  C09    0.00   0.0  0
 JL7  CONST_17  C12   C13  C14  C09    0.00   0.0  0
 JL7  CONST_18  C14   C09  C10  C11    0.00   0.0  0
 JL7  CONST_19  C14   C13  C12  C11    0.00   0.0  0
 JL7  CONST_20  C15   C12  C11  C10  180.00   0.0  0
 JL7  CONST_21  C14   C13  C12  C15  180.00   0.0  0
 JL7  CONST_22  S06   C05  C04  C02  180.00   0.0  0
 JL7  CONST_23  C07   N08  C04  C02  180.00   0.0  0
 JL7  CONST_24  H141  C14  C09  C10  180.00   0.0  0
 JL7  CONST_25  H111  C11  C12  C13  180.00   0.0  0
 JL7  CONST_26  H051  C05  S06  C07  180.00   0.0  0
 JL7  CONST_27  H101  C10  C09  C07    0.00   0.0  0
 JL7  CONST_28  H131  C13  C14  C09  180.00   0.0  0
 JL7  Var_01    F17   C15  C12  C13  149.73  30.0  2
 JL7  Var_02    C05   C04  C02  O01    1.07  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
 JL7  plan-1  C04   0.020
 JL7  plan-1  C05   0.020
 JL7  plan-1  S06   0.020
 JL7  plan-1  C07   0.020
 JL7  plan-1  N08   0.020
 JL7  plan-1  C09   0.020
 JL7  plan-1  H051  0.020
 JL7  plan-1  C02   0.020
 JL7  plan-2  C10   0.020
 JL7  plan-2  C13   0.020
 JL7  plan-2  C15   0.020
 JL7  plan-2  C07   0.020
 JL7  plan-2  C09   0.020
 JL7  plan-2  C11   0.020
 JL7  plan-2  C12   0.020
 JL7  plan-2  C14   0.020
 JL7  plan-2  H101  0.020
 JL7  plan-2  H131  0.020
 JL7  plan-2  H111  0.020
 JL7  plan-2  H141  0.020
 JL7  plan-3  O01   0.020
 JL7  plan-3  O03   0.020
 JL7  plan-3  C04   0.020
 JL7  plan-3  C02   0.020

