# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 12:17:43 2020
#   Inital geometry file: a 37 line input string
#   Ligand name: hexafluorobenzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1c(F)c(F)c(F)c(F)c1F
#
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
 HFB  HFB  'hexafluorobenzene        '  ligand  12  12  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HFB
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
 HFB  F6  F  F    0  -0.284  -2.7121   0.0319  -0.0365
 HFB  C6  C  CR6  0   0.284  -1.3868   0.0118  -0.0217
 HFB  C1  C  CR6  0   0.284  -0.6775   1.1987  -0.0227
 HFB  F1  F  F    0  -0.284  -1.3227   2.3566  -0.0379
 HFB  C5  C  CR6  0   0.284  -0.7133  -1.1957  -0.0065
 HFB  F5  F  F    0  -0.284  -1.3933  -2.3338  -0.0057
 HFB  C4  C  CR6  0   0.284   0.6690  -1.2162   0.0080
 HFB  F4  F  F    0  -0.284   1.3144  -2.3740   0.0235
 HFB  C3  C  CR6  0   0.284   1.3783  -0.0292   0.0068
 HFB  F3  F  F    0  -0.284   2.7037  -0.0495   0.0215
 HFB  C2  C  CR6  0   0.284   0.7050   1.1781  -0.0085
 HFB  F2  F  F    0  -0.284   1.3846   2.3164  -0.0096

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
 HFB  F6  C6  single    1.326  0.020  1.326
 HFB  C6  C1  aromatic  1.383  0.020  1.383
 HFB  C6  C5  aromatic  1.383  0.020  1.383
 HFB  C1  F1  single    1.326  0.020  1.326
 HFB  C1  C2  aromatic  1.383  0.020  1.383
 HFB  C5  F5  single    1.326  0.020  1.326
 HFB  C5  C4  aromatic  1.383  0.020  1.383
 HFB  C4  F4  single    1.326  0.020  1.326
 HFB  C4  C3  aromatic  1.383  0.020  1.383
 HFB  C3  F3  single    1.326  0.020  1.326
 HFB  C3  C2  aromatic  1.383  0.020  1.383
 HFB  C2  F2  single    1.326  0.020  1.326

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
 HFB  C5  C6  C1  119.99  3.000
 HFB  C5  C6  F6  120.02  3.000
 HFB  C1  C6  F6  119.99  3.000
 HFB  C2  C1  F1  119.98  3.000
 HFB  C2  C1  C6  120.01  3.000
 HFB  F1  C1  C6  120.01  3.000
 HFB  C4  C5  F5  120.01  3.000
 HFB  C4  C5  C6  120.00  3.000
 HFB  F5  C5  C6  119.99  3.000
 HFB  C3  C4  F4  120.00  3.000
 HFB  C3  C4  C5  120.01  3.000
 HFB  F4  C4  C5  119.99  3.000
 HFB  C2  C3  F3  120.03  3.000
 HFB  C2  C3  C4  119.99  3.000
 HFB  F3  C3  C4  119.98  3.000
 HFB  F2  C2  C3  120.01  3.000
 HFB  F2  C2  C1  119.99  3.000
 HFB  C3  C2  C1  120.00  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
 HFB  CONST_01  C3  C2  C1  C6    0.00  0.0  0
 HFB  CONST_02  C3  C4  C5  C6    0.00  0.0  0
 HFB  CONST_03  C4  C5  C6  C1    0.00  0.0  0
 HFB  CONST_04  C4  C3  C2  C1    0.00  0.0  0
 HFB  CONST_05  C2  C1  C6  C5    0.00  0.0  0
 HFB  CONST_06  C2  C3  C4  C5    0.00  0.0  0
 HFB  CONST_07  C2  C1  C6  F6  180.00  0.0  0
 HFB  CONST_08  C4  C5  C6  F6  180.00  0.0  0
 HFB  CONST_09  F2  C2  C1  C6  180.00  0.0  0
 HFB  CONST_10  F4  C4  C5  C6  180.00  0.0  0
 HFB  CONST_11  F5  C5  C6  C1  180.00  0.0  0
 HFB  CONST_12  F3  C3  C2  C1  180.00  0.0  0
 HFB  CONST_13  C5  C6  C1  F1  180.00  0.0  0
 HFB  CONST_14  C3  C2  C1  F1  180.00  0.0  0
 HFB  CONST_15  F3  C3  C4  C5  180.00  0.0  0
 HFB  CONST_16  C3  C4  C5  F5  180.00  0.0  0
 HFB  CONST_17  F2  C2  C3  C4  180.00  0.0  0
 HFB  CONST_18  C2  C3  C4  F4  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
 HFB  plan-1  F6  0.020
 HFB  plan-1  C6  0.020
 HFB  plan-1  C1  0.020
 HFB  plan-1  F1  0.020
 HFB  plan-1  C5  0.020
 HFB  plan-1  F5  0.020
 HFB  plan-1  C4  0.020
 HFB  plan-1  F4  0.020
 HFB  plan-1  C3  0.020
 HFB  plan-1  F3  0.020
 HFB  plan-1  C2  0.020
 HFB  plan-1  F2  0.020

