# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 14:22:24 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: 4-fluorobenzene-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(F)cc1O
#
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
 3N8  3N8  '4-fluorobenzene-1,2-diol '  ligand  14  9  .  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_3N8
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
 3N8  C1  C  CR6   0   0.284  -1.1580  -0.7341   0.1604
 3N8  C2  C  CR6   0   0.283  -0.8008   0.6208   0.2242
 3N8  C3  C  CR16  0  -0.524   0.5319   0.9949   0.1459
 3N8  C4  C  CR6   0   0.508   1.4962   0.0126   0.0030
 3N8  C5  C  CR16  0  -0.427   1.1773  -1.3248  -0.0645
 3N8  C6  C  CR16  0  -0.330  -0.1640  -1.6871   0.0165
 3N8  O7  O  OH1   0  -0.636  -2.4475  -1.1322   0.2337
 3N8  O8  O  OH1   0  -0.640  -1.8150   1.4995   0.3617
 3N8  F9  F  F     0  -0.322   2.7857   0.3917  -0.0707
 3N8  H1  H  HCR6  0   0.295   0.8172   2.0395   0.1936
 3N8  H2  H  HCR6  0   0.277   1.9463  -2.0765  -0.1769
 3N8  H3  H  HCR6  0   0.275  -0.4414  -2.7325  -0.0332
 3N8  H4  H  HOH1  0   0.472  -3.0317  -0.3724   0.3381
 3N8  H5  H  HOH1  0   0.485  -1.4887   2.4057   0.3891

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
 3N8  O7  C1  single    1.352  0.020  1.352
 3N8  C1  C6  aromatic  1.385  0.020  1.385
 3N8  C1  C2  aromatic  1.403  0.020  1.403
 3N8  O8  C2  single    1.349  0.020  1.349
 3N8  C6  C5  aromatic  1.392  0.020  1.392
 3N8  C2  C3  aromatic  1.386  0.020  1.386
 3N8  C5  C4  aromatic  1.376  0.020  1.376
 3N8  C3  C4  aromatic  1.384  0.020  1.384
 3N8  C4  F9  single    1.346  0.020  1.346
 3N8  C3  H1  single    0.930  0.020  1.080
 3N8  C5  H2  single    0.930  0.020  1.080
 3N8  C6  H3  single    0.930  0.020  1.080
 3N8  O7  H4  single    0.850  0.020  0.980
 3N8  O8  H5  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
 3N8  O7  C1  C6  119.20  3.000
 3N8  C6  C1  C2  119.13  3.000
 3N8  O7  C1  C2  121.67  3.000
 3N8  O8  C2  C3  123.56  3.000
 3N8  C3  C2  C1  120.19  3.000
 3N8  O8  C2  C1  116.25  3.000
 3N8  H1  C3  C4  120.35  3.000
 3N8  H1  C3  C2  120.70  3.000
 3N8  C4  C3  C2  118.96  3.000
 3N8  F9  C4  C5  119.53  3.000
 3N8  F9  C4  C3  118.24  3.000
 3N8  C5  C4  C3  122.23  3.000
 3N8  H2  C5  C6  120.69  3.000
 3N8  H2  C5  C4  121.06  3.000
 3N8  C6  C5  C4  118.25  3.000
 3N8  H3  C6  C5  119.71  3.000
 3N8  H3  C6  C1  119.04  3.000
 3N8  C5  C6  C1  121.25  3.000
 3N8  H4  O7  C1  110.60  3.000
 3N8  H5  O8  C2  111.16  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
 3N8  CONST_01  C4  C5  C6  C1    0.00  0.0  0
 3N8  CONST_02  C4  C3  C2  C1    0.00  0.0  0
 3N8  CONST_03  C5  C6  C1  C2    0.00  0.0  0
 3N8  CONST_04  C5  C4  C3  C2    0.00  0.0  0
 3N8  CONST_05  C6  C1  C2  C3    0.00  0.0  0
 3N8  CONST_06  C6  C5  C4  C3    0.00  0.0  0
 3N8  CONST_07  F9  C4  C3  C2  180.00  0.0  0
 3N8  CONST_08  O7  C1  C2  C3  180.00  0.0  0
 3N8  CONST_09  O8  C2  C3  C4  180.00  0.0  0
 3N8  CONST_10  O7  C1  C6  C5  180.00  0.0  0
 3N8  CONST_11  O8  C2  C1  C6  180.00  0.0  0
 3N8  CONST_12  F9  C4  C5  C6  180.00  0.0  0
 3N8  CONST_13  H2  C5  C6  C1  180.00  0.0  0
 3N8  CONST_14  H1  C3  C2  C1  180.00  0.0  0
 3N8  CONST_15  H3  C6  C1  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
 3N8  plan-1  C1  0.020
 3N8  plan-1  C2  0.020
 3N8  plan-1  C3  0.020
 3N8  plan-1  C4  0.020
 3N8  plan-1  C5  0.020
 3N8  plan-1  C6  0.020
 3N8  plan-1  O7  0.020
 3N8  plan-1  O8  0.020
 3N8  plan-1  F9  0.020
 3N8  plan-1  H1  0.020
 3N8  plan-1  H2  0.020
 3N8  plan-1  H3  0.020

