# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 19:34:46 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 2-fluorophenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccccc1F
#
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
 FP2  FP2  '2-fluorophenol           '  ligand  13  8  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FP2
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
 FP2  C1  C  CR6   0   0.209  -0.5062   0.6587   0.1567
 FP2  C2  C  CR6   0   0.462  -0.4852  -0.7330   0.0932
 FP2  C3  C  CR16  0  -0.403   0.6891  -1.4430  -0.0192
 FP2  C4  C  CR16  0  -0.268   1.8983  -0.7576  -0.0721
 FP2  C5  C  CR16  0  -0.256   1.9019   0.6271  -0.0101
 FP2  C6  C  CR16  0  -0.371   0.7090   1.3311   0.1026
 FP2  F   F  F     0  -0.317  -1.6587  -1.3857   0.1469
 FP2  O   O  OH1   0  -0.623  -1.7016   1.2641   0.2671
 FP2  H3  H  HCR6  0   0.281   0.6570  -2.5240  -0.0650
 FP2  H4  H  HCR6  0   0.263   2.8239  -1.3092  -0.1618
 FP2  H5  H  HCR6  0   0.264   2.8350   1.1730  -0.0500
 FP2  H6  H  HCR6  0   0.281   0.7221   2.4140   0.1491
 FP2  HO  H  HOH1  0   0.479  -1.5870   2.2206   0.2966

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
 FP2  C1  C2  aromatic  1.393  0.020  1.393
 FP2  C1  C6  aromatic  1.390  0.020  1.390
 FP2  C1  O   single    1.344  0.020  1.344
 FP2  C2  C3  aromatic  1.377  0.020  1.377
 FP2  C2  F   single    1.344  0.020  1.344
 FP2  C3  C4  aromatic  1.391  0.020  1.391
 FP2  C4  C5  aromatic  1.386  0.020  1.386
 FP2  C5  C6  aromatic  1.390  0.020  1.390
 FP2  C3  H3  single    0.930  0.020  1.080
 FP2  C4  H4  single    0.930  0.020  1.080
 FP2  C5  H5  single    0.930  0.020  1.080
 FP2  C6  H6  single    0.930  0.020  1.080
 FP2  O   HO  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
 FP2  O   C1  C6  124.24  3.000
 FP2  O   C1  C2  117.83  3.000
 FP2  C6  C1  C2  117.92  3.000
 FP2  F   C2  C3  119.84  3.000
 FP2  F   C2  C1  118.04  3.000
 FP2  C3  C2  C1  122.12  3.000
 FP2  H3  C3  C4  121.08  3.000
 FP2  H3  C3  C2  119.55  3.000
 FP2  C4  C3  C2  119.37  3.000
 FP2  H4  C4  C5  120.74  3.000
 FP2  H4  C4  C3  119.73  3.000
 FP2  C5  C4  C3  119.53  3.000
 FP2  H5  C5  C6  119.20  3.000
 FP2  H5  C5  C4  120.31  3.000
 FP2  C6  C5  C4  120.49  3.000
 FP2  H6  C6  C5  119.94  3.000
 FP2  H6  C6  C1  119.49  3.000
 FP2  C5  C6  C1  120.57  3.000
 FP2  HO  O   C1  110.10  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
 FP2  CONST_01  C4  C3  C2  C1    0.00  0.0  0
 FP2  CONST_02  C4  C5  C6  C1    0.00  0.0  0
 FP2  CONST_03  C5  C6  C1  C2    0.00  0.0  0
 FP2  CONST_04  C5  C4  C3  C2    0.00  0.0  0
 FP2  CONST_05  C6  C1  C2  C3    0.00  0.0  0
 FP2  CONST_06  C6  C5  C4  C3    0.00  0.0  0
 FP2  CONST_07  O   C1  C2  C3  180.00  0.0  0
 FP2  CONST_08  F   C2  C3  C4  180.00  0.0  0
 FP2  CONST_09  O   C1  C6  C5  180.00  0.0  0
 FP2  CONST_10  F   C2  C1  C6  180.00  0.0  0
 FP2  CONST_11  H3  C3  C2  C1  180.00  0.0  0
 FP2  CONST_12  H5  C5  C6  C1  180.00  0.0  0
 FP2  CONST_13  H6  C6  C1  C2  180.00  0.0  0
 FP2  CONST_14  H4  C4  C3  C2  180.00  0.0  0

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
 FP2  plan-1  C1  0.020
 FP2  plan-1  C2  0.020
 FP2  plan-1  C3  0.020
 FP2  plan-1  C4  0.020
 FP2  plan-1  C5  0.020
 FP2  plan-1  C6  0.020
 FP2  plan-1  F   0.020
 FP2  plan-1  O   0.020
 FP2  plan-1  H3  0.020
 FP2  plan-1  H4  0.020
 FP2  plan-1  H5  0.020
 FP2  plan-1  H6  0.020

