# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 04:30:59 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 2-(trifluoromethoxy)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccccc1OC(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
 K2P  K2P  '2-(trifluoromethoxy)benzoic acid'  ligand  18  14  .  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_K2P
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
 K2P  C4  C  CR16   0  -0.268  -0.8248   2.8618  -0.3621
 K2P  C5  C  CR16   0  -0.300   0.1907   1.9539  -0.6191
 K2P  C6  C  CR6    0   0.285  -0.0470   0.5986  -0.4505
 K2P  C7  C  CT     0   1.074   1.8143  -0.6380   0.2279
 K2P  O   O  O      0  -0.587  -1.0618  -2.1573  -0.6825
 K2P  C1  C  CR6    0  -0.118  -1.2731   0.1031  -0.0165
 K2P  C2  C  CR16   0  -0.295  -2.2648   1.0441   0.2611
 K2P  C3  C  CR16   0  -0.241  -2.0566   2.4032   0.0836
 K2P  F   F  F      0  -0.306   2.5412   0.3801   0.7072
 K2P  F1  F  F      0  -0.282   2.6532  -1.5438  -0.2550
 K2P  F2  F  F      0  -0.301   1.1806  -1.1690   1.2751
 K2P  O1  O  OC    -1  -0.591  -2.4133  -1.6691   1.0235
 K2P  O2  O  O2     0  -0.511   0.9987  -0.2682  -0.7579
 K2P  H1  H  HCR6   0   0.264  -0.6474   3.9197  -0.5028
 K2P  H2  H  HCR6   0   0.272   1.1575   2.2960  -0.9649
 K2P  H3  H  HCR6   0   0.257  -3.2234   0.6925   0.6182
 K2P  H4  H  HCR6   0   0.258  -2.8542   3.1041   0.2928
 K2P  C   C  C      0   0.390  -1.6019  -1.3840   0.1249

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
 K2P  F   C7  single    1.340  0.020  1.340
 K2P  F1  C7  single    1.326  0.020  1.326
 K2P  C7  O2  single    1.332  0.020  1.332
 K2P  C7  F2  single    1.334  0.020  1.334
 K2P  O2  C6  single    1.393  0.020  1.393
 K2P  C6  C5  aromatic  1.386  0.020  1.386
 K2P  C6  C1  aromatic  1.392  0.020  1.392
 K2P  C5  C4  aromatic  1.386  0.020  1.386
 K2P  O   C   deloc     1.242  0.020  1.242
 K2P  C1  C   single    1.530  0.020  1.530
 K2P  C1  C2  aromatic  1.395  0.020  1.395
 K2P  C   O1  deloc     1.244  0.020  1.244
 K2P  C4  C3  aromatic  1.388  0.020  1.388
 K2P  C2  C3  aromatic  1.386  0.020  1.386
 K2P  C4  H1  single    0.930  0.020  1.080
 K2P  C5  H2  single    0.930  0.020  1.080
 K2P  C2  H3  single    0.930  0.020  1.080
 K2P  C3  H4  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
 K2P  H1  C4  C3  120.69  3.000
 K2P  H1  C4  C5  119.75  3.000
 K2P  C3  C4  C5  119.55  3.000
 K2P  H2  C5  C6  120.07  3.000
 K2P  H2  C5  C4  120.44  3.000
 K2P  C6  C5  C4  119.49  3.000
 K2P  O2  C6  C1  120.58  3.000
 K2P  C1  C6  C5  122.48  3.000
 K2P  O2  C6  C5  116.94  3.000
 K2P  O2  C7  F2  113.62  3.000
 K2P  F2  C7  F1  108.34  3.000
 K2P  O2  C7  F1  107.91  3.000
 K2P  F2  C7  F   106.22  3.000
 K2P  O2  C7  F   112.71  3.000
 K2P  F1  C7  F   107.83  3.000
 K2P  C2  C1  C   118.99  3.000
 K2P  C2  C1  C6  116.62  3.000
 K2P  C   C1  C6  124.36  3.000
 K2P  H3  C2  C3  119.61  3.000
 K2P  H3  C2  C1  118.45  3.000
 K2P  C3  C2  C1  121.94  3.000
 K2P  H4  C3  C2  119.97  3.000
 K2P  H4  C3  C4  120.15  3.000
 K2P  C2  C3  C4  119.89  3.000
 K2P  C7  O2  C6  117.99  3.000
 K2P  O1  C   C1  115.46  3.000
 K2P  O1  C   O   127.65  3.000
 K2P  C1  C   O   116.86  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
 K2P  CONST_01  C1  C6  C5  C4    0.00   0.0  0
 K2P  CONST_02  C1  C2  C3  C4    0.00   0.0  0
 K2P  CONST_03  C2  C1  C6  C5    0.00   0.0  0
 K2P  CONST_04  C2  C3  C4  C5    0.00   0.0  0
 K2P  CONST_05  C3  C4  C5  C6    0.00   0.0  0
 K2P  CONST_06  C3  C2  C1  C6    0.00   0.0  0
 K2P  CONST_07  O2  C6  C5  C4  180.00   0.0  0
 K2P  CONST_08  C   C1  C6  C5  180.00   0.0  0
 K2P  CONST_09  C3  C2  C1  C   180.00   0.0  0
 K2P  CONST_10  O2  C6  C1  C2  180.00   0.0  0
 K2P  CONST_11  H3  C2  C3  C4  180.00   0.0  0
 K2P  CONST_12  H4  C3  C4  C5  180.00   0.0  0
 K2P  CONST_13  H1  C4  C5  C6  180.00   0.0  0
 K2P  CONST_14  H2  C5  C6  C1  180.00   0.0  0
 K2P  Var_01    O   C   C1  C6  -32.76  30.0  2
 K2P  Var_02    C1  C6  O2  C7  -87.82  30.0  2
 K2P  Var_03    F   C7  O2  C6  -66.43  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
 K2P  plan-1  C4  0.020
 K2P  plan-1  C5  0.020
 K2P  plan-1  C6  0.020
 K2P  plan-1  C1  0.020
 K2P  plan-1  C2  0.020
 K2P  plan-1  C3  0.020
 K2P  plan-1  O2  0.020
 K2P  plan-1  H1  0.020
 K2P  plan-1  H2  0.020
 K2P  plan-1  H3  0.020
 K2P  plan-1  H4  0.020
 K2P  plan-1  C   0.020
 K2P  plan-2  O   0.020
 K2P  plan-2  C1  0.020
 K2P  plan-2  O1  0.020
 K2P  plan-2  C   0.020

