# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 12:23:35 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 2-(4-fluorophenyl)ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCc1ccc(F)cc1
#
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
 4FA  4FA  2-(4-fluorophenyl)ethanol  ligand  19  10  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4FA
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
 4FA  C1    C  CR6   0   0.097   0.0085  -0.4174   0.4698
 4FA  C2    C  CR16  0  -0.287   1.1940  -0.2804  -0.2484
 4FA  C3    C  CR16  0  -0.285  -1.1967  -0.2653  -0.2123
 4FA  C4    C  CH2   0  -0.535   0.0276  -0.6799   1.9496
 4FA  C5    C  CR16  0  -0.396   1.1878   0.0003  -1.6081
 4FA  C6    C  CR16  0  -0.396  -1.2277   0.0170  -1.5709
 4FA  C7    C  CR6   0   0.508  -0.0288   0.1451  -2.2447
 4FA  F8    F  F     0  -0.319  -0.0478   0.4149  -3.5619
 4FA  C13   C  CH2   0  -0.132  -0.0153   0.6216   2.7379
 4FA  O14   O  OH1   0  -0.671   0.0033   0.3134   4.1137
 4FA  HC2   H  HCR6  0   0.260   2.1443  -0.4010   0.2578
 4FA  HC3   H  HCR6  0   0.260  -2.1326  -0.3727   0.3231
 4FA  HC41  H  HCH2  0   0.246   0.9298  -1.2339   2.2199
 4FA  HC42  H  HCH2  0   0.247  -0.8279  -1.2990   2.2307
 4FA  HC5   H  HCR6  0   0.277   2.1132   0.1019  -2.1600
 4FA  HC6   H  HCR6  0   0.277  -2.1679   0.1329  -2.0944
 4FA  H131  H  HCH2  0   0.196  -0.9197   1.1794   2.4606
 4FA  H132  H  HCH2  0   0.197   0.8415   1.2450   2.4513
 4FA  H14   H  HOH1  0   0.454  -0.0001   1.1391   4.6067

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
 4FA  C1   C2    aromatic  1.393  0.020  1.393
 4FA  C1   C3    aromatic  1.393  0.020  1.393
 4FA  C1   C4    single    1.503  0.020  1.503
 4FA  C2   C5    aromatic  1.388  0.020  1.388
 4FA  C2   HC2   single    0.930  0.020  1.080
 4FA  C3   C6    aromatic  1.388  0.020  1.388
 4FA  C3   HC3   single    0.930  0.020  1.080
 4FA  C4   C13   single    1.522  0.020  1.522
 4FA  C4   HC41  single    0.970  0.020  1.090
 4FA  C4   HC42  single    0.970  0.020  1.090
 4FA  C5   C7    aromatic  1.381  0.020  1.381
 4FA  C5   HC5   single    0.930  0.020  1.080
 4FA  C6   C7    aromatic  1.381  0.020  1.381
 4FA  C6   HC6   single    0.930  0.020  1.080
 4FA  C7   F8    single    1.345  0.020  1.345
 4FA  C13  O14   single    1.410  0.020  1.410
 4FA  C13  H131  single    0.970  0.020  1.090
 4FA  C13  H132  single    0.970  0.020  1.090
 4FA  O14  H14   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
 4FA  C4    C1   C3    120.81  3.000
 4FA  C4    C1   C2    120.93  3.000
 4FA  C3    C1   C2    118.24  3.000
 4FA  HC2   C2   C5    118.95  3.000
 4FA  HC2   C2   C1    119.65  3.000
 4FA  C5    C2   C1    121.40  3.000
 4FA  HC3   C3   C6    118.98  3.000
 4FA  HC3   C3   C1    119.63  3.000
 4FA  C6    C3   C1    121.38  3.000
 4FA  HC42  C4   HC41  107.19  3.000
 4FA  HC42  C4   C13   109.21  3.000
 4FA  HC41  C4   C13   109.19  3.000
 4FA  HC42  C4   C1    110.01  3.000
 4FA  HC41  C4   C1    110.03  3.000
 4FA  C13   C4   C1    111.11  3.000
 4FA  HC5   C5   C7    120.56  3.000
 4FA  HC5   C5   C2    120.97  3.000
 4FA  C7    C5   C2    118.47  3.000
 4FA  HC6   C6   C7    120.54  3.000
 4FA  HC6   C6   C3    120.97  3.000
 4FA  C7    C6   C3    118.49  3.000
 4FA  F8    C7   C6    118.96  3.000
 4FA  F8    C7   C5    119.02  3.000
 4FA  C6    C7   C5    122.01  3.000
 4FA  H132  C13  H131  106.76  3.000
 4FA  H132  C13  O14   111.63  3.000
 4FA  H131  C13  O14   111.61  3.000
 4FA  H132  C13  C4    109.17  3.000
 4FA  H131  C13  C4    109.08  3.000
 4FA  O14   C13  C4    108.54  3.000
 4FA  H14   O14  C13   108.21  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
 4FA  CONST_01  C7   C5   C2  C1    0.00   0.0  0
 4FA  CONST_02  C7   C6   C3  C1    0.00   0.0  0
 4FA  CONST_03  C6   C3   C1  C2    0.00   0.0  0
 4FA  CONST_04  C6   C7   C5  C2    0.00   0.0  0
 4FA  CONST_05  C5   C2   C1  C3    0.00   0.0  0
 4FA  CONST_06  C5   C7   C6  C3    0.00   0.0  0
 4FA  CONST_07  F8   C7   C5  C2  180.00   0.0  0
 4FA  CONST_08  F8   C7   C6  C3  180.00   0.0  0
 4FA  CONST_09  C5   C2   C1  C4  180.00   0.0  0
 4FA  CONST_10  C6   C3   C1  C4  180.00   0.0  0
 4FA  CONST_11  HC5  C5   C2  C1  180.00   0.0  0
 4FA  CONST_12  HC6  C6   C3  C1  180.00   0.0  0
 4FA  CONST_13  HC3  C3   C1  C2  180.00   0.0  0
 4FA  CONST_14  HC2  C2   C1  C3  180.00   0.0  0
 4FA  Var_01    C13  C4   C1  C2   91.56  30.0  2
 4FA  Var_02    O14  C13  C4  C1  179.94  30.0  3

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
 4FA  plan-1  C1   0.020
 4FA  plan-1  C2   0.020
 4FA  plan-1  C3   0.020
 4FA  plan-1  C4   0.020
 4FA  plan-1  C5   0.020
 4FA  plan-1  C6   0.020
 4FA  plan-1  C7   0.020
 4FA  plan-1  F8   0.020
 4FA  plan-1  HC2  0.020
 4FA  plan-1  HC3  0.020
 4FA  plan-1  HC5  0.020
 4FA  plan-1  HC6  0.020

