# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 15:45:02 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccccc1Nc2cccc(c2)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
 FLF  FLF  '2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid'  ligand  30  20  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FLF
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
 FLF  C1   C  CR6   0  -0.188   0.2434   0.1967   3.2919
 FLF  O1   O  O     0  -0.468   2.4372  -0.0557   2.3840
 FLF  C2   C  CR16  0  -0.260  -0.4745   0.4152   4.4754
 FLF  C3   C  CR16  0  -0.272  -1.8378   0.6135   4.4721
 FLF  O2   O  OH1   0  -0.591   2.1784  -0.0576   4.5876
 FLF  C4   C  CR16  0  -0.236  -2.5097   0.6147   3.2524
 FLF  C5   C  CR16  0  -0.337  -1.8339   0.4060   2.0697
 FLF  C6   C  CR6   0   0.387  -0.4485   0.1732   2.0532
 FLF  C7   C  C     0   0.567   1.7039   0.0161   3.3525
 FLF  N    N  NH1   0  -0.811   0.2222  -0.0294   0.8772
 FLF  C1'  C  CR6   0   0.375  -0.3005  -0.3648  -0.3664
 FLF  C2'  C  CR16  0  -0.371   0.3566   0.1079  -1.5004
 FLF  C3'  C  CR6   0  -0.175  -0.0861  -0.2454  -2.7685
 FLF  C4'  C  CR16  0  -0.308  -1.1979  -1.0592  -2.9302
 FLF  C5'  C  CR16  0  -0.235  -1.8480  -1.5330  -1.7982
 FLF  C6'  C  CR16  0  -0.306  -1.4045  -1.2065  -0.5293
 FLF  C7'  C  CT    0   1.051   0.6731   0.2762  -3.9487
 FLF  F1   F  F     0  -0.302   0.0938  -0.0299  -5.1123
 FLF  F2   F  F     0  -0.314   0.7964   1.6109  -3.9109
 FLF  F3   F  F     0  -0.315   1.9199  -0.2173  -3.9897
 FLF  H2   H  HCR6  0   0.270   0.0521   0.4336   5.4191
 FLF  H3   H  HCR6  0   0.260  -2.3703   0.7798   5.3981
 FLF  HO2  H  HOH1  0   0.489   3.1425  -0.1476   4.5605
 FLF  H4   H  HCR6  0   0.268  -3.5766   0.7943   3.2201
 FLF  H5   H  HCR6  0   0.287  -2.3846   0.4505   1.1408
 FLF  HN1  H  HNH1  0   0.419   1.2286   0.0516   0.9373
 FLF  H2'  H  HCR6  0   0.283   1.2148   0.7573  -1.3729
 FLF  H4'  H  HCR6  0   0.271  -1.5615  -1.3329  -3.9101
 FLF  H5'  H  HCR6  0   0.271  -2.7054  -2.1831  -1.9075
 FLF  H6'  H  HCR6  0   0.290  -1.9078  -1.6238   0.3321

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
 FLF  C1   C2   aromatic  1.401  0.020  1.401
 FLF  C1   C6   aromatic  1.419  0.020  1.419
 FLF  C1   C7   single    1.473  0.020  1.473
 FLF  O1   C7   double    1.217  0.020  1.217
 FLF  C2   C3   aromatic  1.378  0.020  1.378
 FLF  C2   H2   single    0.930  0.020  1.080
 FLF  C3   C4   aromatic  1.393  0.020  1.393
 FLF  C3   H3   single    0.930  0.020  1.080
 FLF  O2   C7   single    1.325  0.020  1.325
 FLF  O2   HO2  single    0.850  0.020  0.980
 FLF  C4   C5   aromatic  1.378  0.020  1.378
 FLF  C4   H4   single    0.930  0.020  1.080
 FLF  C5   C6   aromatic  1.405  0.020  1.405
 FLF  C5   H5   single    0.930  0.020  1.080
 FLF  C6   N    single    1.369  0.020  1.369
 FLF  N    C1'  single    1.390  0.020  1.390
 FLF  N    HN1  single    0.860  0.020  1.020
 FLF  C1'  C2'  aromatic  1.393  0.020  1.393
 FLF  C1'  C6'  aromatic  1.398  0.020  1.398
 FLF  C2'  C3'  aromatic  1.389  0.020  1.389
 FLF  C2'  H2'  single    0.930  0.020  1.080
 FLF  C3'  C4'  aromatic  1.387  0.020  1.387
 FLF  C3'  C7'  single    1.497  0.020  1.497
 FLF  C4'  C5'  aromatic  1.389  0.020  1.389
 FLF  C4'  H4'  single    0.930  0.020  1.080
 FLF  C5'  C6'  aromatic  1.383  0.020  1.383
 FLF  C5'  H5'  single    0.930  0.020  1.080
 FLF  C6'  H6'  single    0.930  0.020  1.080
 FLF  C7'  F1   single    1.335  0.020  1.335
 FLF  C7'  F2   single    1.341  0.020  1.341
 FLF  C7'  F3   single    1.342  0.020  1.342

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
 FLF  C7   C1   C6   121.15  3.000
 FLF  C7   C1   C2   119.49  3.000
 FLF  C6   C1   C2   119.35  3.000
 FLF  H2   C2   C3   118.80  3.000
 FLF  H2   C2   C1   119.37  3.000
 FLF  C3   C2   C1   121.83  3.000
 FLF  H3   C3   C4   120.83  3.000
 FLF  H3   C3   C2   120.50  3.000
 FLF  C4   C3   C2   118.66  3.000
 FLF  HO2  O2   C7   109.61  3.000
 FLF  H4   C4   C5   118.88  3.000
 FLF  H4   C4   C3   120.12  3.000
 FLF  C5   C4   C3   121.00  3.000
 FLF  H5   C5   C6   119.95  3.000
 FLF  H5   C5   C4   118.78  3.000
 FLF  C6   C5   C4   121.25  3.000
 FLF  N    C6   C5   121.18  3.000
 FLF  N    C6   C1   120.90  3.000
 FLF  C5   C6   C1   117.89  3.000
 FLF  O2   C7   O1   121.51  3.000
 FLF  O2   C7   C1   113.59  3.000
 FLF  O1   C7   C1   124.90  3.000
 FLF  HN1  N    C1'  116.53  3.000
 FLF  HN1  N    C6   115.12  3.000
 FLF  C1'  N    C6   128.32  3.000
 FLF  C6'  C1'  C2'  118.81  3.000
 FLF  C6'  C1'  N    123.13  3.000
 FLF  C2'  C1'  N    117.97  3.000
 FLF  H2'  C2'  C3'  120.81  3.000
 FLF  H2'  C2'  C1'  118.76  3.000
 FLF  C3'  C2'  C1'  120.43  3.000
 FLF  C7'  C3'  C4'  121.26  3.000
 FLF  C7'  C3'  C2'  118.00  3.000
 FLF  C4'  C3'  C2'  120.74  3.000
 FLF  H4'  C4'  C5'  119.69  3.000
 FLF  H4'  C4'  C3'  121.60  3.000
 FLF  C5'  C4'  C3'  118.71  3.000
 FLF  H5'  C5'  C6'  119.26  3.000
 FLF  H5'  C5'  C4'  119.59  3.000
 FLF  C6'  C5'  C4'  121.14  3.000
 FLF  H6'  C6'  C5'  119.37  3.000
 FLF  H6'  C6'  C1'  120.47  3.000
 FLF  C5'  C6'  C1'  120.15  3.000
 FLF  F3   C7'  F2   106.35  3.000
 FLF  F3   C7'  F1   106.99  3.000
 FLF  F2   C7'  F1   107.02  3.000
 FLF  F3   C7'  C3'  111.54  3.000
 FLF  F2   C7'  C3'  111.79  3.000
 FLF  F1   C7'  C3'  112.77  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
 FLF  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 FLF  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 FLF  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 FLF  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 FLF  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 FLF  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 FLF  CONST_07  C4'  C3'  C2'  C1'     0.00   0.0  0
 FLF  CONST_08  C4'  C5'  C6'  C1'     0.00   0.0  0
 FLF  CONST_09  C5'  C6'  C1'  C2'     0.00   0.0  0
 FLF  CONST_10  C5'  C4'  C3'  C2'     0.00   0.0  0
 FLF  CONST_11  C6'  C1'  C2'  C3'     0.00   0.0  0
 FLF  CONST_12  C6'  C5'  C4'  C3'     0.00   0.0  0
 FLF  CONST_13  N    C6   C1   C2    180.00   0.0  0
 FLF  CONST_14  C7   C1   C2   C3    180.00   0.0  0
 FLF  CONST_15  N    C6   C5   C4    180.00   0.0  0
 FLF  CONST_16  C7   C1   C6   C5    180.00   0.0  0
 FLF  CONST_17  C3'  C2'  C1'  N     180.00   0.0  0
 FLF  CONST_18  C5'  C6'  C1'  N     180.00   0.0  0
 FLF  CONST_19  C7'  C3'  C2'  C1'   180.00   0.0  0
 FLF  CONST_20  C7'  C3'  C4'  C5'   180.00   0.0  0
 FLF  CONST_21  H3   C3   C2   C1    180.00   0.0  0
 FLF  CONST_22  H5   C5   C6   C1    180.00   0.0  0
 FLF  CONST_23  H4   C4   C3   C2    180.00   0.0  0
 FLF  CONST_24  H2   C2   C3   C4    180.00   0.0  0
 FLF  CONST_25  H5'  C5'  C6'  C1'   180.00   0.0  0
 FLF  CONST_26  H6'  C6'  C1'  C2'   180.00   0.0  0
 FLF  CONST_27  H4'  C4'  C3'  C2'   180.00   0.0  0
 FLF  CONST_28  H2'  C2'  C3'  C4'   180.00   0.0  0
 FLF  CONST_29  HO2  O2   C7   C1    180.00   0.0  0
 FLF  Var_01    C1'  N    C6   C1    164.87  30.0  2
 FLF  Var_02    C2'  C1'  N    C6    148.26  30.0  2
 FLF  Var_03    C2   C1   C7   O1   -172.86  30.0  2
 FLF  Var_04    F1   C7'  C3'  C2'  -174.58  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
 FLF  plan-1  C1   0.020
 FLF  plan-1  C2   0.020
 FLF  plan-1  C3   0.020
 FLF  plan-1  C4   0.020
 FLF  plan-1  C5   0.020
 FLF  plan-1  C6   0.020
 FLF  plan-1  C7   0.020
 FLF  plan-1  N    0.020
 FLF  plan-1  H2   0.020
 FLF  plan-1  H3   0.020
 FLF  plan-1  H4   0.020
 FLF  plan-1  H5   0.020
 FLF  plan-2  N    0.020
 FLF  plan-2  C1'  0.020
 FLF  plan-2  C2'  0.020
 FLF  plan-2  C3'  0.020
 FLF  plan-2  C4'  0.020
 FLF  plan-2  C5'  0.020
 FLF  plan-2  C6'  0.020
 FLF  plan-2  C7'  0.020
 FLF  plan-2  H2'  0.020
 FLF  plan-2  H4'  0.020
 FLF  plan-2  H5'  0.020
 FLF  plan-2  H6'  0.020
 FLF  plan-3  C1   0.020
 FLF  plan-3  O1   0.020
 FLF  plan-3  O2   0.020
 FLF  plan-3  C7   0.020
 FLF  plan-3  HO2  0.020

