# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 08:40:03 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc(sc1C(O)=O)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
 WF4  WF4  '4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid'  ligand  26  19  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_WF4
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
 WF4  C01  C  CH3    0  -0.738   3.9137   2.4595   0.0495
 WF4  C02  C  C      0   0.346   3.0713   1.2295   0.0178
 WF4  C03  C  C      0  -0.435   3.5022  -0.0703  -0.0267
 WF4  C04  C  C      0   0.402   4.8634  -0.7173  -0.0644
 WF4  O05  O  O      0  -0.569   5.8593   0.0250  -0.0498
 WF4  O06  O  OC    -1  -0.595   4.8364  -1.9623  -0.1082
 WF4  S07  S  S2     0   0.237   2.1436  -1.1255  -0.0458
 WF4  C08  C  C      0   0.015   1.0933   0.2369   0.0049
 WF4  C09  C  CR6    0   0.100  -0.3653   0.1218   0.0105
 WF4  C10  C  CR16   0  -0.274  -1.1460   1.2787   0.0221
 WF4  C11  C  CR16   0  -0.255  -2.5261   1.1973   0.0286
 WF4  C12  C  CR6    0  -0.209  -3.1515  -0.0451   0.0273
 WF4  C13  C  CT     0   1.053  -4.6438  -0.1348  -0.0124
 WF4  F14  F  F      0  -0.314  -5.1032  -0.1644  -1.2735
 WF4  F15  F  F      0  -0.306  -5.1010  -1.2395   0.5880
 WF4  F16  F  F      0  -0.306  -5.2304   0.9086   0.5846
 WF4  C17  C  CR16   0  -0.254  -2.3843  -1.2037   0.0121
 WF4  C18  C  CR16   0  -0.310  -1.0033  -1.1183   0.0050
 WF4  N19  N  N      0  -0.417   1.7143   1.3795   0.0340
 WF4  H1   H  HCH3   0   0.242   3.7003   3.0459   0.9448
 WF4  H2   H  HCH3   0   0.256   4.9696   2.2126   0.0383
 WF4  H3   H  HCH3   0   0.242   3.6939   3.0962  -0.8093
 WF4  H5   H  HCR6   0   0.268  -0.6673   2.2481   0.0264
 WF4  H6   H  HCR6   0   0.277  -3.1044   2.1115   0.0379
 WF4  H7   H  HCR6   0   0.279  -2.8471  -2.1814   0.0092
 WF4  H8   H  HCR6   0   0.265  -0.4286  -2.0364  -0.0029

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
 WF4  O05  C04  deloc     1.242  0.020  1.242
 WF4  O06  C04  deloc     1.246  0.020  1.246
 WF4  C04  C03  single    1.508  0.020  1.508
 WF4  C03  S07  aromatic  1.720  0.020  1.720
 WF4  C03  C02  aromatic  1.370  0.020  1.370
 WF4  S07  C08  aromatic  1.721  0.020  1.721
 WF4  C02  C01  single    1.491  0.020  1.491
 WF4  C02  N19  aromatic  1.365  0.020  1.365
 WF4  C08  N19  aromatic  1.301  0.020  1.301
 WF4  C08  C09  single    1.463  0.020  1.463
 WF4  C10  C09  aromatic  1.396  0.020  1.396
 WF4  C10  C11  aromatic  1.383  0.020  1.383
 WF4  C09  C18  aromatic  1.395  0.020  1.395
 WF4  C11  C12  aromatic  1.391  0.020  1.391
 WF4  C18  C17  aromatic  1.384  0.020  1.384
 WF4  C12  C17  aromatic  1.390  0.020  1.390
 WF4  C12  C13  single    1.496  0.020  1.496
 WF4  F16  C13  single    1.338  0.020  1.338
 WF4  C13  F14  single    1.343  0.020  1.343
 WF4  C13  F15  single    1.338  0.020  1.338
 WF4  C01  H1   single    0.970  0.020  1.090
 WF4  C01  H2   single    0.970  0.020  1.090
 WF4  C01  H3   single    0.970  0.020  1.090
 WF4  C10  H5   single    0.930  0.020  1.080
 WF4  C11  H6   single    0.930  0.020  1.080
 WF4  C17  H7   single    0.930  0.020  1.080
 WF4  C18  H8   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
 WF4  H3   C01  H2   108.71  3.000
 WF4  H3   C01  H1   107.02  3.000
 WF4  H2   C01  H1   108.74  3.000
 WF4  H3   C01  C02  110.53  3.000
 WF4  H2   C01  C02  111.23  3.000
 WF4  H1   C01  C02  110.49  3.000
 WF4  N19  C02  C03  114.66  3.000
 WF4  N19  C02  C01  118.07  3.000
 WF4  C03  C02  C01  127.27  3.000
 WF4  S07  C03  C04  116.71  3.000
 WF4  S07  C03  C02  109.51  3.000
 WF4  C04  C03  C02  133.79  3.000
 WF4  O06  C04  O05  127.93  3.000
 WF4  O06  C04  C03  114.22  3.000
 WF4  O05  C04  C03  117.85  3.000
 WF4  C08  S07  C03   89.77  3.000
 WF4  N19  C08  C09  123.02  3.000
 WF4  C09  C08  S07  123.11  3.000
 WF4  N19  C08  S07  113.87  3.000
 WF4  C18  C09  C10  118.77  3.000
 WF4  C18  C09  C08  121.73  3.000
 WF4  C10  C09  C08  119.50  3.000
 WF4  H5   C10  C11  119.65  3.000
 WF4  H5   C10  C09  119.71  3.000
 WF4  C11  C10  C09  120.64  3.000
 WF4  H6   C11  C12  120.97  3.000
 WF4  H6   C11  C10  118.94  3.000
 WF4  C12  C11  C10  120.09  3.000
 WF4  C17  C12  C13  120.04  3.000
 WF4  C13  C12  C11  120.15  3.000
 WF4  C17  C12  C11  119.77  3.000
 WF4  F16  C13  F15  107.09  3.000
 WF4  F15  C13  F14  106.64  3.000
 WF4  F16  C13  F14  106.64  3.000
 WF4  F15  C13  C12  112.25  3.000
 WF4  F14  C13  C12  111.57  3.000
 WF4  F16  C13  C12  112.27  3.000
 WF4  H7   C17  C18  118.87  3.000
 WF4  H7   C17  C12  121.16  3.000
 WF4  C18  C17  C12  119.97  3.000
 WF4  H8   C18  C17  118.50  3.000
 WF4  H8   C18  C09  120.74  3.000
 WF4  C17  C18  C09  120.76  3.000
 WF4  C08  N19  C02  112.19  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
 WF4  CONST_01  C08  S07  C03  C02     0.00   0.0  0
 WF4  CONST_02  S07  C08  N19  C02     0.00   0.0  0
 WF4  CONST_03  C09  C08  N19  C02   180.00   0.0  0
 WF4  CONST_04  N19  C08  S07  C03     0.00   0.0  0
 WF4  CONST_05  C09  C08  S07  C03   180.00   0.0  0
 WF4  CONST_06  C08  N19  C02  C03     0.00   0.0  0
 WF4  CONST_07  N19  C02  C03  S07     0.00   0.0  0
 WF4  CONST_08  C10  C09  C08  S07   180.00   0.0  0
 WF4  CONST_09  C18  C09  C08  S07     0.00   0.0  0
 WF4  CONST_10  C11  C10  C09  C08   180.00   0.0  0
 WF4  CONST_11  C17  C18  C09  C08   180.00   0.0  0
 WF4  CONST_12  C12  C11  C10  C09     0.00   0.0  0
 WF4  CONST_13  C12  C17  C18  C09     0.00   0.0  0
 WF4  CONST_14  N19  C08  C09  C10     0.00   0.0  0
 WF4  CONST_15  C17  C18  C09  C10     0.00   0.0  0
 WF4  CONST_16  C17  C12  C11  C10     0.00   0.0  0
 WF4  CONST_17  C18  C09  C10  C11     0.00   0.0  0
 WF4  CONST_18  C18  C17  C12  C11     0.00   0.0  0
 WF4  CONST_19  N19  C08  C09  C18   180.00   0.0  0
 WF4  CONST_20  S07  C03  C02  C01   180.00   0.0  0
 WF4  CONST_21  C08  N19  C02  C01   180.00   0.0  0
 WF4  CONST_22  C08  S07  C03  C04   180.00   0.0  0
 WF4  CONST_23  N19  C02  C03  C04   180.00   0.0  0
 WF4  CONST_24  C13  C12  C11  C10   180.00   0.0  0
 WF4  CONST_25  C18  C17  C12  C13   180.00   0.0  0
 WF4  CONST_26  H5   C10  C09  C08     0.00   0.0  0
 WF4  CONST_27  H8   C18  C09  C08     0.00   0.0  0
 WF4  CONST_28  H6   C11  C10  C09   180.00   0.0  0
 WF4  CONST_29  H7   C17  C18  C09   180.00   0.0  0
 WF4  Var_01    O05  C04  C03  C02     0.31  30.0  2
 WF4  Var_02    F16  C13  C12  C11   -30.38  30.0  2
 WF4  Var_03    H1   C01  C02  C03  -121.18  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
 WF4  plan-1  C01  0.020
 WF4  plan-1  C02  0.020
 WF4  plan-1  C03  0.020
 WF4  plan-1  C04  0.020
 WF4  plan-1  S07  0.020
 WF4  plan-1  C08  0.020
 WF4  plan-1  C09  0.020
 WF4  plan-1  N19  0.020
 WF4  plan-2  C08  0.020
 WF4  plan-2  C09  0.020
 WF4  plan-2  C10  0.020
 WF4  plan-2  C11  0.020
 WF4  plan-2  C12  0.020
 WF4  plan-2  C13  0.020
 WF4  plan-2  C17  0.020
 WF4  plan-2  C18  0.020
 WF4  plan-2  H5   0.020
 WF4  plan-2  H6   0.020
 WF4  plan-2  H7   0.020
 WF4  plan-2  H8   0.020
 WF4  plan-3  C03  0.020
 WF4  plan-3  C04  0.020
 WF4  plan-3  O05  0.020
 WF4  plan-3  O06  0.020

