# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 22:00:13 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 2-{[2-(trifluoromethyl)phenyl]amino}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccccc1Nc2ccccc2C(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
 OFL  OFL  '2-{[2-(trifluoromethyl)phenyl]amino}benzoic acid'  ligand  29  20  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OFL
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
 OFL  C1'  C  CR16   0  -0.244  -2.8259   1.2422   1.8890
 OFL  C2'  C  CR16   0  -0.299  -2.0721   0.9347   0.7715
 OFL  C3'  C  CR6    0   0.341  -0.8158   0.3292   0.8868
 OFL  C4'  C  CR6    0  -0.295  -0.3408   0.0427   2.1809
 OFL  C5'  C  CR16   0  -0.298  -1.1007   0.3759   3.2983
 OFL  C6'  C  CR16   0  -0.265  -2.3437   0.9693   3.1621
 OFL  C7'  C  CT     0   1.069   0.9703  -0.6552   2.3631
 OFL  N    N  NH1    0  -0.821  -0.0323   0.0521  -0.2203
 OFL  C1   C  CR16   0  -0.254  -2.1487  -1.1753  -2.9825
 OFL  C2   C  CR16   0  -0.278  -1.3682  -0.8504  -4.0862
 OFL  C3   C  CR16   0  -0.282  -0.1478  -0.2304  -3.8801
 OFL  C4   C  CR6    0  -0.229   0.3185   0.0934  -2.6072
 OFL  C5   C  CR6    0   0.340  -0.4919  -0.2220  -1.4930
 OFL  C6   C  CR16   0  -0.325  -1.7161  -0.8727  -1.7053
 OFL  O1   O  OC    -1  -0.570   2.2638   1.0728  -3.5266
 OFL  O2   O  O      0  -0.601   2.1282   0.9375  -1.3161
 OFL  F1   F  F      0  -0.304   1.2352  -0.9110   3.6499
 OFL  F2   F  F      0  -0.312   1.0132  -1.8342   1.7263
 OFL  F3   F  F      0  -0.320   2.0089   0.0653   1.9043
 OFL  H1'  H  HCR6   0   0.264  -3.7898   1.7180   1.7619
 OFL  H2'  H  HCR6   0   0.280  -2.4523   1.1851  -0.2094
 OFL  H5'  H  HCR6   0   0.269  -0.7316   0.1632   4.2916
 OFL  H6'  H  HCR6   0   0.260  -2.9256   1.2143   4.0398
 OFL  HN1  H  HNH1   0   0.416   0.9378   0.4058  -0.2649
 OFL  H1   H  HCR6   0   0.252  -3.0976  -1.6805  -3.1141
 OFL  H2   H  HCR6   0   0.244  -1.7048  -1.0834  -5.0876
 OFL  H3   H  HCR6   0   0.245   0.4742   0.0196  -4.7291
 OFL  H6   H  HCR6   0   0.267  -2.3288  -1.1568  -0.8595
 OFL  C7   C  C      0   0.451   1.6788   0.7583  -2.4796

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
 OFL  C1'  C2'  aromatic  1.383  0.020  1.383
 OFL  C1'  C6'  aromatic  1.388  0.020  1.388
 OFL  C1'  H1'  single    0.930  0.020  1.080
 OFL  C2'  C3'  aromatic  1.399  0.020  1.399
 OFL  C2'  H2'  single    0.930  0.020  1.080
 OFL  C3'  C4'  aromatic  1.408  0.020  1.408
 OFL  C3'  N    single    1.384  0.020  1.384
 OFL  C4'  C5'  aromatic  1.392  0.020  1.392
 OFL  C4'  C7'  single    1.496  0.020  1.496
 OFL  C5'  C6'  aromatic  1.384  0.020  1.384
 OFL  C5'  H5'  single    0.930  0.020  1.080
 OFL  C6'  H6'  single    0.930  0.020  1.080
 OFL  C7'  F1   single    1.338  0.020  1.338
 OFL  C7'  F2   single    1.341  0.020  1.341
 OFL  C7'  F3   single    1.345  0.020  1.345
 OFL  N    C5   single    1.381  0.020  1.381
 OFL  N    HN1  single    0.890  0.020  1.040
 OFL  C1   C2   aromatic  1.390  0.020  1.390
 OFL  C1   C6   aromatic  1.382  0.020  1.382
 OFL  C1   H1   single    0.930  0.020  1.080
 OFL  C2   C3   aromatic  1.384  0.020  1.384
 OFL  C2   H2   single    0.930  0.020  1.080
 OFL  C3   C4   aromatic  1.394  0.020  1.394
 OFL  C3   H3   single    0.930  0.020  1.080
 OFL  C4   C5   aromatic  1.413  0.020  1.413
 OFL  C4   C7   single    1.519  0.020  1.519
 OFL  C5   C6   aromatic  1.403  0.020  1.403
 OFL  C6   H6   single    0.930  0.020  1.080
 OFL  C7   O1   deloc     1.240  0.020  1.240
 OFL  C7   O2   deloc     1.260  0.020  1.260

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
 OFL  H1'  C1'  C6'  120.22  3.000
 OFL  H1'  C1'  C2'  119.23  3.000
 OFL  C6'  C1'  C2'  120.54  3.000
 OFL  H2'  C2'  C3'  119.38  3.000
 OFL  H2'  C2'  C1'  119.34  3.000
 OFL  C3'  C2'  C1'  121.27  3.000
 OFL  N    C3'  C4'  120.22  3.000
 OFL  N    C3'  C2'  121.92  3.000
 OFL  C4'  C3'  C2'  117.82  3.000
 OFL  C7'  C4'  C5'  119.49  3.000
 OFL  C7'  C4'  C3'  120.16  3.000
 OFL  C5'  C4'  C3'  120.33  3.000
 OFL  H5'  C5'  C6'  118.78  3.000
 OFL  H5'  C5'  C4'  120.28  3.000
 OFL  C6'  C5'  C4'  120.93  3.000
 OFL  H6'  C6'  C5'  120.04  3.000
 OFL  H6'  C6'  C1'  120.86  3.000
 OFL  C5'  C6'  C1'  119.10  3.000
 OFL  F3   C7'  F2   106.52  3.000
 OFL  F3   C7'  F1   106.11  3.000
 OFL  F2   C7'  F1   106.39  3.000
 OFL  F3   C7'  C4'  112.66  3.000
 OFL  F2   C7'  C4'  112.36  3.000
 OFL  F1   C7'  C4'  112.31  3.000
 OFL  HN1  N    C5   109.92  3.000
 OFL  HN1  N    C3'  119.82  3.000
 OFL  C5   N    C3'  126.05  3.000
 OFL  H1   C1   C6   119.25  3.000
 OFL  H1   C1   C2   120.30  3.000
 OFL  C6   C1   C2   120.45  3.000
 OFL  H2   C2   C3   120.56  3.000
 OFL  H2   C2   C1   120.66  3.000
 OFL  C3   C2   C1   118.78  3.000
 OFL  H3   C3   C4   118.08  3.000
 OFL  H3   C3   C2   119.58  3.000
 OFL  C4   C3   C2   122.34  3.000
 OFL  C7   C4   C5   123.01  3.000
 OFL  C7   C4   C3   118.55  3.000
 OFL  C5   C4   C3   118.44  3.000
 OFL  C6   C5   C4   118.99  3.000
 OFL  C6   C5   N    121.48  3.000
 OFL  C4   C5   N    119.44  3.000
 OFL  H6   C6   C5   119.84  3.000
 OFL  H6   C6   C1   119.18  3.000
 OFL  C5   C6   C1   120.98  3.000
 OFL  O2   C7   O1   125.13  3.000
 OFL  O2   C7   C4   117.33  3.000
 OFL  O1   C7   C4   117.54  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
 OFL  CONST_01  C4'  C3'  C2'  C1'     0.00   0.0  0
 OFL  CONST_02  C4'  C5'  C6'  C1'     0.00   0.0  0
 OFL  CONST_03  C5'  C6'  C1'  C2'     0.00   0.0  0
 OFL  CONST_04  C5'  C4'  C3'  C2'     0.00   0.0  0
 OFL  CONST_05  C6'  C1'  C2'  C3'     0.00   0.0  0
 OFL  CONST_06  C6'  C5'  C4'  C3'     0.00   0.0  0
 OFL  CONST_07  C4   C3   C2   C1      0.00   0.0  0
 OFL  CONST_08  C4   C5   C6   C1      0.00   0.0  0
 OFL  CONST_09  C5   C6   C1   C2      0.00   0.0  0
 OFL  CONST_10  C5   C4   C3   C2      0.00   0.0  0
 OFL  CONST_11  C6   C1   C2   C3      0.00   0.0  0
 OFL  CONST_12  C6   C5   C4   C3      0.00   0.0  0
 OFL  CONST_13  N    C3'  C2'  C1'   180.00   0.0  0
 OFL  CONST_14  C7'  C4'  C3'  C2'   180.00   0.0  0
 OFL  CONST_15  N    C3'  C4'  C5'   180.00   0.0  0
 OFL  CONST_16  C7'  C4'  C5'  C6'   180.00   0.0  0
 OFL  CONST_17  C3   C4   C5   N     180.00   0.0  0
 OFL  CONST_18  C1   C6   C5   N     180.00   0.0  0
 OFL  CONST_19  C7   C4   C3   C2    180.00   0.0  0
 OFL  CONST_20  C7   C4   C5   C6    180.00   0.0  0
 OFL  CONST_21  H5'  C5'  C6'  C1'   180.00   0.0  0
 OFL  CONST_22  H6'  C6'  C1'  C2'   180.00   0.0  0
 OFL  CONST_23  H1'  C1'  C2'  C3'   180.00   0.0  0
 OFL  CONST_24  H2'  C2'  C3'  C4'   180.00   0.0  0
 OFL  CONST_25  H3   C3   C2   C1    180.00   0.0  0
 OFL  CONST_26  H6   C6   C1   C2    180.00   0.0  0
 OFL  CONST_27  H1   C1   C2   C3    180.00   0.0  0
 OFL  CONST_28  H2   C2   C3   C4    180.00   0.0  0
 OFL  Var_01    C5   N    C3'  C2'   -28.99  30.0  2
 OFL  Var_02    C4   C5   N    C3'   151.89  30.0  2
 OFL  Var_03    F1   C7'  C4'  C3'  -176.71  30.0  2
 OFL  Var_04    O1   C7   C4   C3      5.38  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
 OFL  plan-1  C1'  0.020
 OFL  plan-1  C2'  0.020
 OFL  plan-1  C3'  0.020
 OFL  plan-1  C4'  0.020
 OFL  plan-1  C5'  0.020
 OFL  plan-1  C6'  0.020
 OFL  plan-1  C7'  0.020
 OFL  plan-1  N    0.020
 OFL  plan-1  H1'  0.020
 OFL  plan-1  H2'  0.020
 OFL  plan-1  H5'  0.020
 OFL  plan-1  H6'  0.020
 OFL  plan-2  N    0.020
 OFL  plan-2  C1   0.020
 OFL  plan-2  C2   0.020
 OFL  plan-2  C3   0.020
 OFL  plan-2  C4   0.020
 OFL  plan-2  C5   0.020
 OFL  plan-2  C6   0.020
 OFL  plan-2  H1   0.020
 OFL  plan-2  H2   0.020
 OFL  plan-2  H3   0.020
 OFL  plan-2  H6   0.020
 OFL  plan-2  C7   0.020
 OFL  plan-3  C4   0.020
 OFL  plan-3  O1   0.020
 OFL  plan-3  O2   0.020
 OFL  plan-3  C7   0.020

