# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 18:09:12 2020
#   Inital geometry file: a 37 line input string
#   Ligand name: 1,2,3,4,5-pentafluorobenzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cc(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
 F5B  F5B  1,2,3,4,5-pentafluorobenzene  ligand  12  11  .  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_F5B
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
 F5B  F6  F  F     0  -0.293  -2.3778  -1.5905  -0.0630
 F5B  C6  C  CR6   0   0.426  -1.2089  -0.9569  -0.0306
 F5B  C1  C  CR6   0   0.274  -1.2055   0.4257  -0.0136
 F5B  F1  F  F     0  -0.290  -2.3439   1.1109  -0.0290
 F5B  C5  C  CR16  0  -0.579  -0.0315  -1.6763  -0.0149
 F5B  C4  C  CR6   0   0.426   1.1632  -0.9868   0.0186
 F5B  F4  F  F     0  -0.293   2.3163  -1.6497   0.0347
 F5B  C3  C  CR6   0   0.274   1.1937   0.3957   0.0361
 F5B  F3  F  F     0  -0.289   2.3485   1.0514   0.0694
 F5B  C2  C  CR6   0   0.295   0.0026   1.0985   0.0199
 F5B  F2  F  F     0  -0.286   0.0190   2.4242   0.0374
 F5B  H5  H  HCR6  0   0.335  -0.0457  -2.7580  -0.0279

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
 F5B  F6  C6  single    1.330  0.020  1.330
 F5B  C6  C1  aromatic  1.383  0.020  1.383
 F5B  C6  C5  aromatic  1.380  0.020  1.380
 F5B  C1  F1  single    1.329  0.020  1.329
 F5B  C1  C2  aromatic  1.383  0.020  1.383
 F5B  C5  C4  aromatic  1.380  0.020  1.380
 F5B  C4  F4  single    1.330  0.020  1.330
 F5B  C4  C3  aromatic  1.383  0.020  1.383
 F5B  C3  F3  single    1.328  0.020  1.328
 F5B  C3  C2  aromatic  1.383  0.020  1.383
 F5B  C2  F2  single    1.326  0.020  1.326
 F5B  C5  H5  single    0.930  0.020  1.080

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
 F5B  C5  C6  C1  121.27  3.000
 F5B  C5  C6  F6  120.12  3.000
 F5B  C1  C6  F6  118.61  3.000
 F5B  C2  C1  F1  119.85  3.000
 F5B  C2  C1  C6  119.27  3.000
 F5B  F1  C1  C6  120.89  3.000
 F5B  H5  C5  C4  120.75  3.000
 F5B  H5  C5  C6  120.66  3.000
 F5B  C4  C5  C6  118.59  3.000
 F5B  C3  C4  F4  118.62  3.000
 F5B  C3  C4  C5  121.26  3.000
 F5B  F4  C4  C5  120.12  3.000
 F5B  C2  C3  F3  119.87  3.000
 F5B  C2  C3  C4  119.27  3.000
 F5B  F3  C3  C4  120.86  3.000
 F5B  F2  C2  C3  119.82  3.000
 F5B  F2  C2  C1  119.83  3.000
 F5B  C3  C2  C1  120.34  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
 F5B  CONST_01  C3  C2  C1  C6    0.00  0.0  0
 F5B  CONST_02  C3  C4  C5  C6    0.00  0.0  0
 F5B  CONST_03  C4  C5  C6  C1    0.00  0.0  0
 F5B  CONST_04  C4  C3  C2  C1    0.00  0.0  0
 F5B  CONST_05  C2  C1  C6  C5    0.00  0.0  0
 F5B  CONST_06  C2  C3  C4  C5    0.00  0.0  0
 F5B  CONST_07  C2  C1  C6  F6  180.00  0.0  0
 F5B  CONST_08  C4  C5  C6  F6  180.00  0.0  0
 F5B  CONST_09  F2  C2  C1  C6  180.00  0.0  0
 F5B  CONST_10  F4  C4  C5  C6  180.00  0.0  0
 F5B  CONST_11  F3  C3  C2  C1  180.00  0.0  0
 F5B  CONST_12  C5  C6  C1  F1  180.00  0.0  0
 F5B  CONST_13  C3  C2  C1  F1  180.00  0.0  0
 F5B  CONST_14  F3  C3  C4  C5  180.00  0.0  0
 F5B  CONST_15  F2  C2  C3  C4  180.00  0.0  0
 F5B  CONST_16  C2  C3  C4  F4  180.00  0.0  0
 F5B  CONST_17  H5  C5  C6  C1  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
 F5B  plan-1  F6  0.020
 F5B  plan-1  C6  0.020
 F5B  plan-1  C1  0.020
 F5B  plan-1  F1  0.020
 F5B  plan-1  C5  0.020
 F5B  plan-1  C4  0.020
 F5B  plan-1  F4  0.020
 F5B  plan-1  C3  0.020
 F5B  plan-1  F3  0.020
 F5B  plan-1  C2  0.020
 F5B  plan-1  F2  0.020
 F5B  plan-1  H5  0.020

