# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 19 22:58:28 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  30  20  .  2021-08-19  2021-08-19  
;
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  -0.245  -2.7888   1.3761   1.9030
 OFL  C2'  C  CR16  0  -0.270  -1.9939   1.1589   0.7909
 OFL  C3'  C  CR6   0   0.322  -0.7873   0.4708   0.8999
 OFL  C4'  C  CR6   0  -0.270  -0.3867   0.0050   2.1594
 OFL  C5'  C  CR16  0  -0.302  -1.1802   0.2487   3.2754
 OFL  C6'  C  CR16  0  -0.248  -2.3811   0.9276   3.1511
 OFL  C7'  C  CT    0   1.073   0.8833  -0.7774   2.3006
 OFL  N    N  NH1   0  -0.818   0.0357   0.2900  -0.2171
 OFL  C1   C  CR16  0  -0.236  -2.0181  -1.2409  -2.8455
 OFL  C2   C  CR16  0  -0.274  -1.2477  -1.0159  -3.9850
 OFL  C3   C  CR16  0  -0.261  -0.0440  -0.3602  -3.8516
 OFL  C4   C  CR6   0  -0.190   0.4148   0.0953  -2.6076
 OFL  C5   C  CR6   0   0.385  -0.3799  -0.1208  -1.4536
 OFL  C6   C  CR16  0  -0.324  -1.5958  -0.8085  -1.6079
 OFL  O1   O  OH1   0  -0.591   2.2920   0.9898  -3.6873
 OFL  O2   O  O     0  -0.469   2.2279   1.1544  -1.4753
 OFL  F1   F  F     0  -0.300   1.0943  -1.1800   3.5571
 OFL  F2   F  F     0  -0.309   0.8837  -1.8788   1.5385
 OFL  F3   F  F     0  -0.319   1.9650  -0.0623   1.9456
 OFL  H1'  H  HCR6  0   0.271  -3.7196   1.9171   1.7951
 OFL  H2'  H  HCR6  0   0.284  -2.3031   1.5377  -0.1746
 OFL  H5'  H  HCR6  0   0.275  -0.8732  -0.0969   4.2523
 OFL  H6'  H  HCR6  0   0.268  -2.9915   1.1047   4.0258
 OFL  HN1  H  HNH1  0   0.416   0.9752   0.6661  -0.1838
 OFL  H1   H  HCR6  0   0.267  -2.9577  -1.7729  -2.9226
 OFL  H2   H  HCR6  0   0.259  -1.5828  -1.3544  -4.9552
 OFL  H3   H  HCR6  0   0.269   0.5584  -0.1945  -4.7334
 OFL  H6   H  HCR6  0   0.280  -2.2057  -1.0189  -0.7401
 OFL  HO1  H  HOH1  0   0.489   3.1397   1.4398  -3.5569
 OFL  C7   C  C     0   0.568   1.7097   0.7879  -2.5143

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  1.384  0.020  1.384
 OFL  C1'  C6'  aromatic  1.388  0.020  1.388
 OFL  C1'  H1'  single    0.930  0.020  1.080
 OFL  C2'  C3'  aromatic  1.393  0.020  1.393
 OFL  C2'  H2'  single    0.930  0.020  1.080
 OFL  C3'  C4'  aromatic  1.401  0.020  1.401
 OFL  C3'  N    single    1.399  0.020  1.399
 OFL  C4'  C5'  aromatic  1.391  0.020  1.391
 OFL  C4'  C7'  single    1.498  0.020  1.498
 OFL  C5'  C6'  aromatic  1.385  0.020  1.385
 OFL  C5'  H5'  single    0.930  0.020  1.080
 OFL  C6'  H6'  single    0.930  0.020  1.080
 OFL  C7'  F1   single    1.336  0.020  1.336
 OFL  C7'  F2   single    1.339  0.020  1.339
 OFL  C7'  F3   single    1.344  0.020  1.344
 OFL  N    C5   single    1.368  0.020  1.368
 OFL  N    HN1  single    0.860  0.020  1.020
 OFL  C1   C2   aromatic  1.394  0.020  1.394
 OFL  C1   C6   aromatic  1.377  0.020  1.377
 OFL  C1   H1   single    0.930  0.020  1.080
 OFL  C2   C3   aromatic  1.377  0.020  1.377
 OFL  C2   H2   single    0.930  0.020  1.080
 OFL  C3   C4   aromatic  1.402  0.020  1.402
 OFL  C3   H3   single    0.930  0.020  1.080
 OFL  C4   C5   aromatic  1.418  0.020  1.418
 OFL  C4   C7   single    1.472  0.020  1.472
 OFL  C5   C6   aromatic  1.405  0.020  1.405
 OFL  C6   H6   single    0.930  0.020  1.080
 OFL  C7   O1   single    1.325  0.020  1.325
 OFL  C7   O2   double    1.218  0.020  1.218
 OFL  O1   HO1  single    0.850  0.020  0.980

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'  120.27  3.000
 OFL  H1'  C1'  C2'  119.50  3.000
 OFL  C6'  C1'  C2'  120.22  3.000
 OFL  H2'  C2'  C3'  119.34  3.000
 OFL  H2'  C2'  C1'  119.86  3.000
 OFL  C3'  C2'  C1'  120.79  3.000
 OFL  N    C3'  C4'  120.43  3.000
 OFL  N    C3'  C2'  120.71  3.000
 OFL  C4'  C3'  C2'  118.82  3.000
 OFL  C7'  C4'  C5'  119.97  3.000
 OFL  C7'  C4'  C3'  120.04  3.000
 OFL  C5'  C4'  C3'  119.99  3.000
 OFL  H5'  C5'  C6'  118.96  3.000
 OFL  H5'  C5'  C4'  120.48  3.000
 OFL  C6'  C5'  C4'  120.57  3.000
 OFL  H6'  C6'  C5'  119.81  3.000
 OFL  H6'  C6'  C1'  120.58  3.000
 OFL  C5'  C6'  C1'  119.60  3.000
 OFL  F3   C7'  F2   106.67  3.000
 OFL  F3   C7'  F1   106.35  3.000
 OFL  F2   C7'  F1   106.69  3.000
 OFL  F3   C7'  C4'  112.30  3.000
 OFL  F2   C7'  C4'  112.09  3.000
 OFL  F1   C7'  C4'  112.32  3.000
 OFL  HN1  N    C5   115.04  3.000
 OFL  HN1  N    C3'  118.13  3.000
 OFL  C5   N    C3'  125.58  3.000
 OFL  H1   C1   C6   118.98  3.000
 OFL  H1   C1   C2   120.05  3.000
 OFL  C6   C1   C2   120.96  3.000
 OFL  H2   C2   C3   120.47  3.000
 OFL  H2   C2   C1   120.80  3.000
 OFL  C3   C2   C1   118.74  3.000
 OFL  H3   C3   C4   119.46  3.000
 OFL  H3   C3   C2   118.76  3.000
 OFL  C4   C3   C2   121.78  3.000
 OFL  C7   C4   C5   120.90  3.000
 OFL  C7   C4   C3   119.81  3.000
 OFL  C5   C4   C3   119.29  3.000
 OFL  C6   C5   C4   118.05  3.000
 OFL  C6   C5   N    120.61  3.000
 OFL  C4   C5   N    121.32  3.000
 OFL  H6   C6   C5   119.68  3.000
 OFL  H6   C6   C1   119.14  3.000
 OFL  C5   C6   C1   121.17  3.000
 OFL  HO1  O1   C7   109.65  3.000
 OFL  O2   C7   O1   121.51  3.000
 OFL  O2   C7   C4   124.77  3.000
 OFL  O1   C7   C4   113.72  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  CONST_29  HO1  O1   C7   C4    180.00   0.0  0
 OFL  Var_01    C5   N    C3'  C2'   -46.34  30.0  2
 OFL  Var_02    C4   C5   N    C3'   161.12  30.0  2
 OFL  Var_03    F1   C7'  C4'  C3'  -178.02  30.0  2
 OFL  Var_04    O1   C7   C4   C3      4.20  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  HO1  0.020
 OFL  plan-3  C7   0.020

