# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 10:43:22 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: 5-[2-(trifluoromethyl)phenyl]furan-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1oc(cc1)c2ccccc2C(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
 FC3  FC3  '5-[2-(trifluoromethyl)phenyl]furan-2-carboxylic acid'  ligand  25  18  .  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_FC3
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
 FC3  OA   O  O     0  -0.416   1.1330  -0.3019  -0.2726
 FC3  CA   C  CR5   0   0.229   2.3595  -0.6746   0.1471
 FC3  C    C  C     0   0.451   3.5361   0.0526  -0.3135
 FC3  OXT  O  OH1   0  -0.589   3.2365   1.0499  -1.1295
 FC3  CB   C  CR15  0  -0.290   2.2631  -1.7460   0.9804
 FC3  CG   C  CR15  0  -0.353   0.8836  -2.0439   1.0757
 FC3  CD   C  CR5   0   0.347   0.2418  -1.1263   0.2951
 FC3  OB   O  O     0  -0.438   4.6560  -0.2447   0.0295
 FC3  C1   C  CR6   0   0.058  -1.1756  -0.9618  -0.0179
 FC3  C2   C  CR6   0  -0.240  -1.8449   0.2717  -0.0624
 FC3  C3   C  CR16  0  -0.278  -3.1932   0.3106  -0.3959
 FC3  C4   C  CR16  0  -0.242  -3.8936  -0.8560  -0.6628
 FC3  C5   C  CR16  0  -0.227  -3.2479  -2.0788  -0.5894
 FC3  C6   C  CR16  0  -0.306  -1.9000  -2.1254  -0.2752
 FC3  CL1  C  CT    0   1.062  -1.1553   1.5657   0.2684
 FC3  F1   F  F     0  -0.303  -2.0330   2.5282   0.5755
 FC3  F2   F  F     0  -0.313  -0.3403   1.4479   1.3235
 FC3  F3   F  F     0  -0.312  -0.4251   2.0312  -0.7519
 FC3  HOB  H  HOH1  0   0.492   4.0468   1.5049  -1.4039
 FC3  HB   H  HCR5  0   0.285   3.0779  -2.2551   1.4686
 FC3  HG   H  HCR5  0   0.281   0.4227  -2.8222   1.6617
 FC3  H3   H  HCR6  0   0.280  -3.7212   1.2526  -0.4426
 FC3  H4   H  HCR6  0   0.275  -4.9429  -0.8027  -0.9185
 FC3  H5   H  HCR6  0   0.275  -3.7855  -2.9958  -0.7888
 FC3  H6   H  HCR6  0   0.272  -1.3898  -3.0791  -0.2467

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
 FC3  OA   CA   aromatic  1.349  0.020  1.349
 FC3  OA   CD   aromatic  1.340  0.020  1.340
 FC3  CA   C    single    1.458  0.020  1.458
 FC3  CA   CB   aromatic  1.361  0.020  1.361
 FC3  C    OXT  single    1.323  0.020  1.323
 FC3  C    OB   double    1.208  0.020  1.208
 FC3  OXT  HOB  single    0.850  0.020  0.980
 FC3  CB   CG   aromatic  1.415  0.020  1.415
 FC3  CB   HB   single    0.930  0.020  1.080
 FC3  CG   CD   aromatic  1.365  0.020  1.365
 FC3  CG   HG   single    0.930  0.020  1.080
 FC3  CD   C1   single    1.461  0.020  1.461
 FC3  C1   C2   aromatic  1.404  0.020  1.404
 FC3  C1   C6   aromatic  1.395  0.020  1.395
 FC3  C2   C3   aromatic  1.389  0.020  1.389
 FC3  C2   CL1  single    1.503  0.020  1.503
 FC3  C3   C4   aromatic  1.387  0.020  1.387
 FC3  C3   H3   single    0.930  0.020  1.080
 FC3  C4   C5   aromatic  1.385  0.020  1.385
 FC3  C4   H4   single    0.930  0.020  1.080
 FC3  C5   C6   aromatic  1.385  0.020  1.385
 FC3  C5   H5   single    0.930  0.020  1.080
 FC3  C6   H6   single    0.930  0.020  1.080
 FC3  CL1  F1   single    1.338  0.020  1.338
 FC3  CL1  F2   single    1.339  0.020  1.339
 FC3  CL1  F3   single    1.338  0.020  1.338

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
 FC3  CD   OA   CA   107.63  3.000
 FC3  CB   CA   C    130.05  3.000
 FC3  CB   CA   OA   110.10  3.000
 FC3  C    CA   OA   119.85  3.000
 FC3  OB   C    OXT  124.78  3.000
 FC3  OB   C    CA   122.38  3.000
 FC3  OXT  C    CA   112.84  3.000
 FC3  HOB  OXT  C    109.83  3.000
 FC3  HB   CB   CG   127.40  3.000
 FC3  HB   CB   CA   126.57  3.000
 FC3  CG   CB   CA   106.03  3.000
 FC3  HG   CG   CD   126.53  3.000
 FC3  HG   CG   CB   127.29  3.000
 FC3  CD   CG   CB   106.16  3.000
 FC3  C1   CD   CG   130.88  3.000
 FC3  C1   CD   OA   119.02  3.000
 FC3  CG   CD   OA   110.07  3.000
 FC3  C6   C1   C2   118.65  3.000
 FC3  C6   C1   CD   116.71  3.000
 FC3  C2   C1   CD   124.63  3.000
 FC3  CL1  C2   C3   118.29  3.000
 FC3  CL1  C2   C1   122.05  3.000
 FC3  C3   C2   C1   119.66  3.000
 FC3  H3   C3   C4   118.56  3.000
 FC3  H3   C3   C2   120.59  3.000
 FC3  C4   C3   C2   120.85  3.000
 FC3  H4   C4   C5   120.56  3.000
 FC3  H4   C4   C3   119.62  3.000
 FC3  C5   C4   C3   119.81  3.000
 FC3  H5   C5   C6   119.81  3.000
 FC3  H5   C5   C4   120.48  3.000
 FC3  C6   C5   C4   119.70  3.000
 FC3  H6   C6   C5   119.64  3.000
 FC3  H6   C6   C1   119.06  3.000
 FC3  C5   C6   C1   121.29  3.000
 FC3  F3   CL1  F2   107.42  3.000
 FC3  F3   CL1  F1   106.42  3.000
 FC3  F2   CL1  F1   106.37  3.000
 FC3  F3   CL1  C2   112.46  3.000
 FC3  F2   CL1  C2   112.15  3.000
 FC3  F1   CL1  C2   111.64  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
 FC3  CONST_01  CG   CB   CA  OA     0.00   0.0  0
 FC3  CONST_02  CB   CG   CD  OA     0.00   0.0  0
 FC3  CONST_05  CG   CD   OA  CA     0.00   0.0  0
 FC3  CONST_06  C1   CD   OA  CA   180.00   0.0  0
 FC3  CONST_07  CD   CG   CB  CA     0.00   0.0  0
 FC3  CONST_08  CD   OA   CA  CB     0.00   0.0  0
 FC3  CONST_09  C1   CD   CG  CB   180.00   0.0  0
 FC3  CONST_12  C3   C2   C1  CD   180.00   0.0  0
 FC3  CONST_13  C5   C6   C1  CD   180.00   0.0  0
 FC3  CONST_14  C4   C3   C2  C1     0.00   0.0  0
 FC3  CONST_15  C4   C5   C6  C1     0.00   0.0  0
 FC3  CONST_16  C5   C6   C1  C2     0.00   0.0  0
 FC3  CONST_17  C5   C4   C3  C2     0.00   0.0  0
 FC3  CONST_18  C6   C1   C2  C3     0.00   0.0  0
 FC3  CONST_19  C6   C5   C4  C3     0.00   0.0  0
 FC3  CONST_20  CD   OA   CA  C    180.00   0.0  0
 FC3  CONST_21  CG   CB   CA  C    180.00   0.0  0
 FC3  CONST_22  CL1  C2   C1  CD     0.00   0.0  0
 FC3  CONST_23  CL1  C2   C3  C4   180.00   0.0  0
 FC3  CONST_24  CL1  C2   C1  C6   180.00   0.0  0
 FC3  CONST_25  HB   CB   CA  OA   180.00   0.0  0
 FC3  CONST_26  HG   CG   CD  OA   180.00   0.0  0
 FC3  CONST_27  H6   C6   C1  CD     0.00   0.0  0
 FC3  CONST_28  H3   C3   C2  C1   180.00   0.0  0
 FC3  CONST_29  H5   C5   C6  C1   180.00   0.0  0
 FC3  CONST_30  H4   C4   C3  C2   180.00   0.0  0
 FC3  CONST_31  HOB  OXT  C   CA   180.00   0.0  0
 FC3  Var_01    OXT  C    CA  OA     0.29  30.0  2
 FC3  Var_02    F1   CL1  C2  C1  -160.24  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
 FC3  plan-1  OA   0.020
 FC3  plan-1  CA   0.020
 FC3  plan-1  C    0.020
 FC3  plan-1  CB   0.020
 FC3  plan-1  CG   0.020
 FC3  plan-1  CD   0.020
 FC3  plan-1  C1   0.020
 FC3  plan-1  HB   0.020
 FC3  plan-1  HG   0.020
 FC3  plan-2  CD   0.020
 FC3  plan-2  C1   0.020
 FC3  plan-2  C2   0.020
 FC3  plan-2  C3   0.020
 FC3  plan-2  C4   0.020
 FC3  plan-2  C5   0.020
 FC3  plan-2  C6   0.020
 FC3  plan-2  CL1  0.020
 FC3  plan-2  H3   0.020
 FC3  plan-2  H4   0.020
 FC3  plan-2  H5   0.020
 FC3  plan-2  H6   0.020
 FC3  plan-3  CA   0.020
 FC3  plan-3  C    0.020
 FC3  plan-3  OXT  0.020
 FC3  plan-3  OB   0.020
 FC3  plan-3  HOB  0.020

