# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 07:38:35 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: (2E)-3-(pentafluorophenyl)prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)\C=C\c1c(F)c(F)c(F)c(F)c1F
#
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
 F5C  F5C  '(2E)-3-(pentafluorophenyl)prop-2-enoic acid'  ligand  19  16  .  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_F5C
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
 F5C  CA   C  C1    0  -0.391  -2.5984  -0.3242  -0.2487
 F5C  CB   C  C1    0  -0.168  -1.6073   0.4568   0.1887
 F5C  CG   C  CR6   0  -0.315  -0.1756   0.1833   0.1130
 F5C  CD1  C  CR6   0   0.421   0.7221   1.2500   0.1339
 F5C  FD1  F  F     0  -0.280   0.2605   2.4942   0.1918
 F5C  CD2  C  CR6   0   0.431   0.3804  -1.0926   0.0517
 F5C  FD2  F  F     0  -0.283  -0.3978  -2.1680   0.0669
 F5C  CE1  C  CR6   0   0.282   2.0888   1.0688   0.0791
 F5C  FE1  F  F     0  -0.286   2.9094   2.1114   0.0873
 F5C  CE2  C  CR6   0   0.291   1.7451  -1.2964   0.0022
 F5C  FE2  F  F     0  -0.287   2.2372  -2.5278  -0.0459
 F5C  CZ   C  CR6   0   0.292   2.6029  -0.2124   0.0110
 F5C  FZ   F  F     0  -0.279   3.9108  -0.4004  -0.0453
 F5C  C    C  C     0   0.542  -3.9981   0.1229  -0.0904
 F5C  OXT  O  OH1   0  -0.597  -4.8433  -0.7538  -0.6166
 F5C  O    O  O     0  -0.441  -4.3453   1.1486   0.4449
 F5C  H1   H  H     0   0.292  -2.4359  -1.2685  -0.7473
 F5C  H3   H  H     0   0.292  -1.8776   1.4051   0.6384
 F5C  H5   H  HOH1  0   0.485  -5.7555  -0.4455  -0.5072

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
 F5C  O    C    double    1.208  0.020  1.208
 F5C  C    OXT  single    1.327  0.020  1.327
 F5C  C    CA   single    1.478  0.020  1.478
 F5C  CA   CB   double    1.335  0.020  1.335
 F5C  FD2  CD2  single    1.328  0.020  1.328
 F5C  CB   CG   single    1.460  0.020  1.460
 F5C  CD2  CG   aromatic  1.393  0.020  1.393
 F5C  CD2  CE2  aromatic  1.381  0.020  1.381
 F5C  FE2  CE2  single    1.327  0.020  1.327
 F5C  CG   CD1  aromatic  1.394  0.020  1.394
 F5C  CE2  CZ   aromatic  1.382  0.020  1.382
 F5C  CD1  FD1  single    1.328  0.020  1.328
 F5C  CD1  CE1  aromatic  1.380  0.020  1.380
 F5C  CZ   CE1  aromatic  1.382  0.020  1.382
 F5C  CZ   FZ   single    1.323  0.020  1.323
 F5C  CE1  FE1  single    1.327  0.020  1.327
 F5C  CA   H1   single    0.930  0.020  1.080
 F5C  CB   H3   single    0.930  0.020  1.080
 F5C  OXT  H5   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
 F5C  H1   CA   C    117.16  3.000
 F5C  H1   CA   CB   123.41  3.000
 F5C  C    CA   CB   119.40  3.000
 F5C  H3   CB   CG   115.48  3.000
 F5C  H3   CB   CA   117.54  3.000
 F5C  CG   CB   CA   126.98  3.000
 F5C  CD2  CG   CD1  116.38  3.000
 F5C  CD1  CG   CB   119.17  3.000
 F5C  CD2  CG   CB   124.42  3.000
 F5C  CE1  CD1  FD1  117.97  3.000
 F5C  CE1  CD1  CG   122.46  3.000
 F5C  FD1  CD1  CG   119.57  3.000
 F5C  CE2  CD2  FD2  117.40  3.000
 F5C  CE2  CD2  CG   122.09  3.000
 F5C  FD2  CD2  CG   120.49  3.000
 F5C  CZ   CE1  FE1  119.92  3.000
 F5C  FE1  CE1  CD1  120.61  3.000
 F5C  CZ   CE1  CD1  119.48  3.000
 F5C  CZ   CE2  FE2  119.86  3.000
 F5C  CZ   CE2  CD2  119.82  3.000
 F5C  FE2  CE2  CD2  120.32  3.000
 F5C  FZ   CZ   CE2  120.13  3.000
 F5C  FZ   CZ   CE1  120.11  3.000
 F5C  CE2  CZ   CE1  119.77  3.000
 F5C  O    C    OXT  123.62  3.000
 F5C  OXT  C    CA   111.17  3.000
 F5C  O    C    CA   125.21  3.000
 F5C  H5   OXT  C    110.17  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
 F5C  CONST_01  CZ   CE2  CD2  CG      0.00   0.0  0
 F5C  CONST_02  CZ   CE1  CD1  CG      0.00   0.0  0
 F5C  CONST_03  CE2  CD2  CG   CD1     0.00   0.0  0
 F5C  CONST_04  CE2  CZ   CE1  CD1     0.00   0.0  0
 F5C  CONST_05  CE1  CD1  CG   CD2     0.00   0.0  0
 F5C  CONST_06  CE1  CZ   CE2  CD2     0.00   0.0  0
 F5C  CONST_07  CE2  CD2  CG   CB    180.00   0.0  0
 F5C  CONST_08  CE1  CD1  CG   CB    180.00   0.0  0
 F5C  CONST_09  FE2  CE2  CD2  CG    180.00   0.0  0
 F5C  CONST_10  FE1  CE1  CD1  CG    180.00   0.0  0
 F5C  CONST_11  FD2  CD2  CG   CD1   180.00   0.0  0
 F5C  CONST_12  FZ   CZ   CE1  CD1   180.00   0.0  0
 F5C  CONST_13  CD2  CG   CD1  FD1   180.00   0.0  0
 F5C  CONST_14  CZ   CE1  CD1  FD1   180.00   0.0  0
 F5C  CONST_15  FZ   CZ   CE2  CD2   180.00   0.0  0
 F5C  CONST_16  CZ   CE2  CD2  FD2   180.00   0.0  0
 F5C  CONST_17  FE2  CE2  CZ   CE1   180.00   0.0  0
 F5C  CONST_18  CE2  CZ   CE1  FE1   180.00   0.0  0
 F5C  CONST_19  H5   OXT  C    CA    180.00   0.0  0
 F5C  Var_01    CD2  CG   CB   CA    -25.70  30.0  2
 F5C  Var_02    C    CA   CB   CG   -179.74   0.0  2
 F5C  Var_03    O    C    CA   CB     -1.97  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
 F5C  plan-1  CB   0.020
 F5C  plan-1  CG   0.020
 F5C  plan-1  CD1  0.020
 F5C  plan-1  FD1  0.020
 F5C  plan-1  CD2  0.020
 F5C  plan-1  FD2  0.020
 F5C  plan-1  CE1  0.020
 F5C  plan-1  FE1  0.020
 F5C  plan-1  CE2  0.020
 F5C  plan-1  FE2  0.020
 F5C  plan-1  CZ   0.020
 F5C  plan-1  FZ   0.020
 F5C  plan-2  CA   0.020
 F5C  plan-2  C    0.020
 F5C  plan-2  OXT  0.020
 F5C  plan-2  O    0.020
 F5C  plan-2  H5   0.020
 F5C  plan-3  CA   0.020
 F5C  plan-3  CB   0.020
 F5C  plan-3  CG   0.020
 F5C  plan-3  C    0.020
 F5C  plan-3  H1   0.020
 F5C  plan-3  H3   0.020

