# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 18:57:14 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 2,6-difluorophenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(F)cccc1F
#
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
 FFP  FFP  '2,6-difluorophenol       '  ligand  13  9  .  2021-08-09  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FFP
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
 FFP  F1  F  F     0  -0.310   3.9771  -2.1407   0.0420
 FFP  C6  C  CR6   0   0.468   2.9222  -1.5975   0.6650
 FFP  C5  C  CR16  0  -0.418   1.9031  -1.0311  -0.0710
 FFP  C4  C  CR16  0  -0.255   0.8177  -0.4760   0.5937
 FFP  C3  C  CR16  0  -0.418   0.7637  -0.4936   1.9796
 FFP  C2  C  CR6   0   0.453   1.8035  -1.0699   2.6786
 FFP  F2  F  F     0  -0.319   1.7735  -1.1016   4.0232
 FFP  C1  C  CR6   0   0.082   2.9091  -1.6369   2.0556
 FFP  O   O  OH1   0  -0.617   3.9372  -2.2070   2.7021
 FFP  H5  H  HCR6  0   0.287   1.9625  -1.0261  -1.1512
 FFP  H4  H  HCR6  0   0.276   0.0116  -0.0295   0.0294
 FFP  H3  H  HCR6  0   0.289  -0.0727  -0.0660   2.5159
 FFP  HO  H  HOH1  0   0.481   3.8104  -2.1613   3.6571

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
 FFP  F1  C6  single    1.340  0.020  1.340
 FFP  C6  C5  aromatic  1.379  0.020  1.379
 FFP  C6  C1  aromatic  1.391  0.020  1.391
 FFP  C5  C4  aromatic  1.389  0.020  1.389
 FFP  C5  H5  single    0.930  0.020  1.080
 FFP  C4  C3  aromatic  1.387  0.020  1.387
 FFP  C4  H4  single    0.930  0.020  1.080
 FFP  C3  C2  aromatic  1.379  0.020  1.379
 FFP  C3  H3  single    0.930  0.020  1.080
 FFP  C2  F2  single    1.345  0.020  1.345
 FFP  C2  C1  aromatic  1.390  0.020  1.390
 FFP  C1  O   single    1.342  0.020  1.342
 FFP  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
 FFP  C1  C6  C5  122.57  3.000
 FFP  C1  C6  F1  117.42  3.000
 FFP  C5  C6  F1  120.01  3.000
 FFP  H5  C5  C4  121.27  3.000
 FFP  H5  C5  C6  119.63  3.000
 FFP  C4  C5  C6  119.10  3.000
 FFP  H4  C4  C3  119.86  3.000
 FFP  H4  C4  C5  119.89  3.000
 FFP  C3  C4  C5  120.25  3.000
 FFP  H3  C3  C2  119.79  3.000
 FFP  H3  C3  C4  121.37  3.000
 FFP  C2  C3  C4  118.84  3.000
 FFP  C1  C2  F2  117.14  3.000
 FFP  C1  C2  C3  122.89  3.000
 FFP  F2  C2  C3  119.98  3.000
 FFP  O   C1  C2  124.53  3.000
 FFP  O   C1  C6  119.11  3.000
 FFP  C2  C1  C6  116.36  3.000
 FFP  HO  O   C1  110.87  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
 FFP  CONST_01  C3  C4  C5  C6    0.00  0.0  0
 FFP  CONST_02  C3  C2  C1  C6    0.00  0.0  0
 FFP  CONST_03  C2  C1  C6  C5    0.00  0.0  0
 FFP  CONST_04  C2  C3  C4  C5    0.00  0.0  0
 FFP  CONST_05  C1  C6  C5  C4    0.00  0.0  0
 FFP  CONST_06  C1  C2  C3  C4    0.00  0.0  0
 FFP  CONST_07  C4  C5  C6  F1  180.00  0.0  0
 FFP  CONST_08  C2  C1  C6  F1  180.00  0.0  0
 FFP  CONST_09  F2  C2  C1  C6  180.00  0.0  0
 FFP  CONST_10  O   C1  C6  C5  180.00  0.0  0
 FFP  CONST_11  F2  C2  C3  C4  180.00  0.0  0
 FFP  CONST_12  O   C1  C2  C3  180.00  0.0  0
 FFP  CONST_13  H4  C4  C5  C6  180.00  0.0  0
 FFP  CONST_14  H3  C3  C4  C5  180.00  0.0  0
 FFP  CONST_15  H5  C5  C4  C3  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
 FFP  plan-1  F1  0.020
 FFP  plan-1  C6  0.020
 FFP  plan-1  C5  0.020
 FFP  plan-1  C4  0.020
 FFP  plan-1  C3  0.020
 FFP  plan-1  C2  0.020
 FFP  plan-1  F2  0.020
 FFP  plan-1  C1  0.020
 FFP  plan-1  O   0.020
 FFP  plan-1  H5  0.020
 FFP  plan-1  H4  0.020
 FFP  plan-1  H3  0.020

