# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  1 11:06:37 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  27  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 PERFECT
;

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  -0.732   3.9513   2.4718  -0.0147
 WF4  C02  C  CR5   0   0.398   3.0868   1.2577   0.0035
 WF4  C03  C  CR5   0  -0.420   3.5082  -0.0511   0.0287
 WF4  C04  C  C     0   0.514   4.8779  -0.5532   0.0458
 WF4  O05  O  O     0  -0.429   5.8595   0.1494   0.0333
 WF4  O06  O  OH1   0  -0.602   4.9101  -1.8802   0.0773
 WF4  S07  S  S2    0   0.308   2.1548  -1.1111   0.0428
 WF4  C08  C  CR5   0   0.041   1.1156   0.2563   0.0112
 WF4  C09  C  CR6   0   0.099  -0.3416   0.1399   0.0072
 WF4  C10  C  CR16  0  -0.264  -1.1181   1.2986   0.0292
 WF4  C11  C  CR16  0  -0.254  -2.4984   1.2167   0.0321
 WF4  C12  C  CR6   0  -0.202  -3.1223  -0.0256   0.0155
 WF4  C13  C  CT    0   1.055  -4.6162  -0.1149  -0.0242
 WF4  F14  F  F     0  -0.312  -5.0733  -0.1342  -1.2852
 WF4  F15  F  F     0  -0.305  -5.0709  -1.2244   0.5676
 WF4  F16  F  F     0  -0.305  -5.2005   0.9235   0.5819
 WF4  C17  C  CR16  0  -0.253  -2.3572  -1.1854  -0.0132
 WF4  C18  C  CR16  0  -0.304  -0.9767  -1.1008  -0.0166
 WF4  N19  N  N     0  -0.413   1.7394   1.4009  -0.0054
 WF4  H1   H  HCH3  0   0.261   4.6043   2.5078   0.8564
 WF4  H2   H  HCH3  0   0.261   4.5903   2.4893  -0.8969
 WF4  H3   H  HCH3  0   0.256   3.3299   3.3639  -0.0197
 WF4  H4   H  HOH1  0   0.494   5.8264  -2.1961   0.0911
 WF4  H5   H  HCR6  0   0.275  -0.6398   2.2679   0.0470
 WF4  H6   H  HCR6  0   0.281  -3.0762   2.1308   0.0520
 WF4  H7   H  HCR6  0   0.283  -2.8207  -2.1624  -0.0315
 WF4  H8   H  HCR6  0   0.270  -0.4038  -2.0197  -0.0394

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  double    1.207  0.020  1.207
 WF4  O06  C04  single    1.328  0.020  1.328
 WF4  C04  C03  single    1.459  0.020  1.459
 WF4  C03  S07  aromatic  1.719  0.020  1.719
 WF4  C03  C02  aromatic  1.375  0.020  1.375
 WF4  S07  C08  aromatic  1.718  0.020  1.718
 WF4  C02  C01  single    1.491  0.020  1.491
 WF4  C02  N19  aromatic  1.355  0.020  1.355
 WF4  C08  N19  aromatic  1.304  0.020  1.304
 WF4  C08  C09  single    1.462  0.020  1.462
 WF4  C10  C09  aromatic  1.395  0.020  1.395
 WF4  C10  C11  aromatic  1.383  0.020  1.383
 WF4  C09  C18  aromatic  1.394  0.020  1.394
 WF4  C11  C12  aromatic  1.390  0.020  1.390
 WF4  C18  C17  aromatic  1.383  0.020  1.383
 WF4  C12  C17  aromatic  1.390  0.020  1.390
 WF4  C12  C13  single    1.497  0.020  1.497
 WF4  F16  C13  single    1.337  0.020  1.337
 WF4  C13  F14  single    1.341  0.020  1.341
 WF4  C13  F15  single    1.337  0.020  1.337
 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  O06  H4   single    0.850  0.020  0.980
 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   108.56  3.000
 WF4  H3   C01  H1   108.62  3.000
 WF4  H2   C01  H1   107.19  3.000
 WF4  H3   C01  C02  109.69  3.000
 WF4  H2   C01  C02  111.29  3.000
 WF4  H1   C01  C02  111.40  3.000
 WF4  N19  C02  C03  113.92  3.000
 WF4  N19  C02  C01  119.38  3.000
 WF4  C03  C02  C01  126.70  3.000
 WF4  S07  C03  C04  121.79  3.000
 WF4  S07  C03  C02  110.22  3.000
 WF4  C04  C03  C02  127.98  3.000
 WF4  O06  C04  O05  124.20  3.000
 WF4  O06  C04  C03  111.53  3.000
 WF4  O05  C04  C03  124.26  3.000
 WF4  H4   O06  C04  110.43  3.000
 WF4  C08  S07  C03   89.16  3.000
 WF4  N19  C08  C09  123.15  3.000
 WF4  C09  C08  S07  122.66  3.000
 WF4  N19  C08  S07  114.19  3.000
 WF4  C18  C09  C10  119.07  3.000
 WF4  C18  C09  C08  121.67  3.000
 WF4  C10  C09  C08  119.26  3.000
 WF4  H5   C10  C11  119.65  3.000
 WF4  H5   C10  C09  119.91  3.000
 WF4  C11  C10  C09  120.43  3.000
 WF4  H6   C11  C12  121.05  3.000
 WF4  H6   C11  C10  118.90  3.000
 WF4  C12  C11  C10  120.06  3.000
 WF4  C17  C12  C13  119.94  3.000
 WF4  C13  C12  C11  120.09  3.000
 WF4  C17  C12  C11  119.93  3.000
 WF4  F16  C13  F15  107.17  3.000
 WF4  F15  C13  F14  106.75  3.000
 WF4  F16  C13  F14  106.76  3.000
 WF4  F15  C13  C12  112.15  3.000
 WF4  F14  C13  C12  111.46  3.000
 WF4  F16  C13  C12  112.20  3.000
 WF4  H7   C17  C18  118.87  3.000
 WF4  H7   C17  C12  121.22  3.000
 WF4  C18  C17  C12  119.90  3.000
 WF4  H8   C18  C17  118.43  3.000
 WF4  H8   C18  C09  120.96  3.000
 WF4  C17  C18  C09  120.61  3.000
 WF4  C08  N19  C02  112.51  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  CONST_30  H4   O06  C04  C03  180.00   0.0  0
 WF4  Var_01    O05  C04  C03  C02   -0.38  30.0  3
 WF4  Var_02    F16  C13  C12  C11  -30.13  30.0  2
 WF4  Var_03    H1   C01  C02  C03  -58.95  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
 WF4  plan-3  H4   0.020

