# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 03:55:24 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: (2Z)-2-fluoro-3-phenylprop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(/F)=C/c1ccccc1
#
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
 4LW  4LW  '(2Z)-2-fluoro-3-phenylprop-2-enoic acid'  ligand  19  12  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4LW
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
 4LW  F1   F  F     0  -0.302  -1.4210   1.4663   0.1351
 4LW  CA   C  C     0   0.341  -1.4713   0.1301   0.0503
 4LW  C    C  C     0   0.470  -2.8416  -0.4293   0.0126
 4LW  O    O  O     0  -0.431  -3.0722  -1.6118  -0.0498
 4LW  OXT  O  OH1   0  -0.589  -3.7623   0.5162   0.0544
 4LW  CB   C  C1    0  -0.415  -0.3790  -0.6317   0.0038
 4LW  CG   C  CR6   0   0.170   1.0287  -0.2579   0.0267
 4LW  CD1  C  CR16  0  -0.316   1.5063   1.0565   0.1147
 4LW  CE1  C  CR16  0  -0.231   2.8687   1.3071   0.1265
 4LW  CZ   C  CR16  0  -0.257   3.7818   0.2621   0.0514
 4LW  CE2  C  CR16  0  -0.242   3.3226  -1.0450  -0.0351
 4LW  CD2  C  CR16  0  -0.297   1.9612  -1.2997  -0.0470
 4LW  H1   H  HOH1  0   0.493  -4.6465   0.1191   0.0359
 4LW  H2   H  H     0   0.290  -0.5770  -1.6945  -0.0643
 4LW  H3   H  HCR6  0   0.262   0.8269   1.8925   0.1740
 4LW  H4   H  HCR6  0   0.264   3.2195   2.3285   0.1947
 4LW  H5   H  HCR6  0   0.265   4.8444   0.4661   0.0604
 4LW  H6   H  HCR6  0   0.264   4.0242  -1.8665  -0.0928
 4LW  H7   H  HCR6  0   0.262   1.6100  -2.3222  -0.1155

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
 4LW  O    C    double    1.206  0.020  1.206
 4LW  C    OXT  single    1.320  0.020  1.320
 4LW  C    CA   single    1.481  0.020  1.481
 4LW  F1   CA   single    1.340  0.020  1.340
 4LW  CA   CB   double    1.333  0.020  1.333
 4LW  CB   CG   single    1.457  0.020  1.457
 4LW  CD2  CG   aromatic  1.400  0.020  1.400
 4LW  CD2  CE2  aromatic  1.385  0.020  1.385
 4LW  CG   CD1  aromatic  1.401  0.020  1.401
 4LW  CE2  CZ   aromatic  1.388  0.020  1.388
 4LW  CD1  CE1  aromatic  1.385  0.020  1.385
 4LW  CZ   CE1  aromatic  1.390  0.020  1.390
 4LW  OXT  H1   single    0.850  0.020  0.980
 4LW  CB   H2   single    0.930  0.020  1.080
 4LW  CD1  H3   single    0.930  0.020  1.080
 4LW  CE1  H4   single    0.930  0.020  1.080
 4LW  CZ   H5   single    0.930  0.020  1.080
 4LW  CE2  H6   single    0.930  0.020  1.080
 4LW  CD2  H7   single    0.930  0.020  1.080

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
 4LW  CB   CA   C    122.81  3.000
 4LW  CB   CA   F1   122.79  3.000
 4LW  C    CA   F1   114.40  3.000
 4LW  OXT  C    O    124.77  3.000
 4LW  OXT  C    CA   111.96  3.000
 4LW  O    C    CA   123.27  3.000
 4LW  H1   OXT  C    110.01  3.000
 4LW  H2   CB   CG   115.43  3.000
 4LW  H2   CB   CA   114.41  3.000
 4LW  CG   CB   CA   130.16  3.000
 4LW  CD2  CG   CD1  118.31  3.000
 4LW  CD1  CG   CB   124.83  3.000
 4LW  CD2  CG   CB   116.86  3.000
 4LW  H3   CD1  CE1  118.60  3.000
 4LW  H3   CD1  CG   121.04  3.000
 4LW  CE1  CD1  CG   120.36  3.000
 4LW  H4   CE1  CZ   120.01  3.000
 4LW  H4   CE1  CD1  119.35  3.000
 4LW  CZ   CE1  CD1  120.64  3.000
 4LW  H5   CZ   CE2  120.19  3.000
 4LW  H5   CZ   CE1  120.20  3.000
 4LW  CE2  CZ   CE1  119.61  3.000
 4LW  H6   CE2  CD2  119.82  3.000
 4LW  H6   CE2  CZ   120.25  3.000
 4LW  CD2  CE2  CZ   119.92  3.000
 4LW  H7   CD2  CE2  119.52  3.000
 4LW  H7   CD2  CG   119.32  3.000
 4LW  CE2  CD2  CG   121.15  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
 4LW  CONST_01  CZ   CE2  CD2  CG      0.00   0.0  0
 4LW  CONST_02  CZ   CE1  CD1  CG      0.00   0.0  0
 4LW  CONST_03  CE2  CD2  CG   CD1     0.00   0.0  0
 4LW  CONST_04  CE2  CZ   CE1  CD1     0.00   0.0  0
 4LW  CONST_05  CD2  CG   CD1  CE1     0.00   0.0  0
 4LW  CONST_06  CD2  CE2  CZ   CE1     0.00   0.0  0
 4LW  CONST_07  CE2  CD2  CG   CB    180.00   0.0  0
 4LW  CONST_08  CE1  CD1  CG   CB    180.00   0.0  0
 4LW  CONST_09  H6   CE2  CD2  CG    180.00   0.0  0
 4LW  CONST_10  H4   CE1  CD1  CG    180.00   0.0  0
 4LW  CONST_11  H7   CD2  CG   CD1   180.00   0.0  0
 4LW  CONST_12  H5   CZ   CE1  CD1   180.00   0.0  0
 4LW  CONST_13  H3   CD1  CE1  CZ    180.00   0.0  0
 4LW  CONST_14  H1   OXT  C    CA    180.00   0.0  0
 4LW  Var_01    CD2  CG   CB   CA   -179.54  30.0  2
 4LW  Var_02    CG   CB   CA   F1     -0.15   0.0  2
 4LW  Var_03    O    C    CA   F1   -179.27  30.0  1

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
 4LW  plan-1  CB   0.020
 4LW  plan-1  CG   0.020
 4LW  plan-1  CD1  0.020
 4LW  plan-1  CE1  0.020
 4LW  plan-1  CZ   0.020
 4LW  plan-1  CE2  0.020
 4LW  plan-1  CD2  0.020
 4LW  plan-1  H3   0.020
 4LW  plan-1  H4   0.020
 4LW  plan-1  H5   0.020
 4LW  plan-1  H6   0.020
 4LW  plan-1  H7   0.020
 4LW  plan-2  CA   0.020
 4LW  plan-2  C    0.020
 4LW  plan-2  O    0.020
 4LW  plan-2  OXT  0.020
 4LW  plan-2  H1   0.020
 4LW  plan-3  F1   0.020
 4LW  plan-3  CA   0.020
 4LW  plan-3  C    0.020
 4LW  plan-3  CB   0.020
 4LW  plan-3  CG   0.020
 4LW  plan-3  H2   0.020

