# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 20:37:03 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 4-fluorophenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(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
 FPN  FPN  '4-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 PERFECT
;

data_comp_FPN
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
 FPN  C1   C  CR6   0   0.348   1.4111  -0.0586   0.1290
 FPN  C2   C  CR16  0  -0.367   0.7468   1.1651   0.1408
 FPN  C3   C  CR16  0  -0.395  -0.6381   1.2126   0.0560
 FPN  C4   C  CR6   0   0.496  -1.3459   0.0321  -0.0390
 FPN  C5   C  CR16  0  -0.395  -0.7087  -1.1939  -0.0517
 FPN  C6   C  CR16  0  -0.322   0.6743  -1.2373   0.0332
 FPN  O1   O  OH1   0  -0.634   2.7544  -0.1610   0.2070
 FPN  F1   F  F     0  -0.323  -2.6896   0.0759  -0.1235
 FPN  H2   H  HCR6  0   0.281   1.3052   2.0910   0.2166
 FPN  H3   H  HCR6  0   0.282  -1.1528   2.1645   0.0646
 FPN  H5   H  HCR6  0   0.281  -1.2802  -2.1098  -0.1280
 FPN  H6   H  HCR6  0   0.274   1.1848  -2.1919   0.0250
 FPN  HO1  H  HOH1  0   0.474   3.1537   0.7119   0.2894

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
 FPN  C1  C2   aromatic  1.392  0.020  1.392
 FPN  C1  C6   aromatic  1.393  0.020  1.393
 FPN  C1  O1   single    1.349  0.020  1.349
 FPN  C2  C3   aromatic  1.388  0.020  1.388
 FPN  C2  H2   single    0.930  0.020  1.080
 FPN  C3  C4   aromatic  1.380  0.020  1.380
 FPN  C3  H3   single    0.930  0.020  1.080
 FPN  C4  C5   aromatic  1.382  0.020  1.382
 FPN  C4  F1   single    1.347  0.020  1.347
 FPN  C5  C6   aromatic  1.386  0.020  1.386
 FPN  C5  H5   single    0.930  0.020  1.080
 FPN  C6  H6   single    0.930  0.020  1.080
 FPN  O1  HO1  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
 FPN  O1   C1  C6  117.78  3.000
 FPN  O1   C1  C2  122.76  3.000
 FPN  C6   C1  C2  119.45  3.000
 FPN  H2   C2  C3  119.27  3.000
 FPN  H2   C2  C1  120.37  3.000
 FPN  C3   C2  C1  120.36  3.000
 FPN  H3   C3  C4  120.60  3.000
 FPN  H3   C3  C2  120.27  3.000
 FPN  C4   C3  C2  119.13  3.000
 FPN  F1   C4  C5  119.23  3.000
 FPN  F1   C4  C3  119.23  3.000
 FPN  C5   C4  C3  121.55  3.000
 FPN  H5   C5  C6  120.31  3.000
 FPN  H5   C5  C4  120.53  3.000
 FPN  C6   C5  C4  119.16  3.000
 FPN  H6   C6  C5  119.84  3.000
 FPN  H6   C6  C1  119.81  3.000
 FPN  C5   C6  C1  120.35  3.000
 FPN  HO1  O1  C1  110.41  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
 FPN  CONST_01  C4  C3  C2  C1    0.00  0.0  0
 FPN  CONST_02  C4  C5  C6  C1    0.00  0.0  0
 FPN  CONST_03  C5  C6  C1  C2    0.00  0.0  0
 FPN  CONST_04  C5  C4  C3  C2    0.00  0.0  0
 FPN  CONST_05  C6  C1  C2  C3    0.00  0.0  0
 FPN  CONST_06  C6  C5  C4  C3    0.00  0.0  0
 FPN  CONST_07  F1  C4  C3  C2  180.00  0.0  0
 FPN  CONST_08  O1  C1  C2  C3  180.00  0.0  0
 FPN  CONST_09  O1  C1  C6  C5  180.00  0.0  0
 FPN  CONST_10  F1  C4  C5  C6  180.00  0.0  0
 FPN  CONST_11  H3  C3  C2  C1  180.00  0.0  0
 FPN  CONST_12  H5  C5  C6  C1  180.00  0.0  0
 FPN  CONST_13  H6  C6  C1  C2  180.00  0.0  0
 FPN  CONST_14  H2  C2  C3  C4  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
 FPN  plan-1  C1  0.020
 FPN  plan-1  C2  0.020
 FPN  plan-1  C3  0.020
 FPN  plan-1  C4  0.020
 FPN  plan-1  C5  0.020
 FPN  plan-1  C6  0.020
 FPN  plan-1  O1  0.020
 FPN  plan-1  F1  0.020
 FPN  plan-1  H2  0.020
 FPN  plan-1  H3  0.020
 FPN  plan-1  H5  0.020
 FPN  plan-1  H6  0.020

