# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 00:17:09 2020
#   Inital geometry file: a 37 line input string
#   Ligand name: 1-bromo-2,3,4,5,6-pentafluorobenzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1c(F)c(F)c(Br)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
 BBF  BBF  1-bromo-2,3,4,5,6-pentafluorobenzene  ligand  12  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BBF
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
 BBF  F6   F   F    0  -0.274   0.4800  -2.3391  -0.0714
 BBF  C6   C   CR6  0   0.509  -0.1711  -1.1860  -0.0557
 BBF  C1   C   CR6  0  -0.560   0.5252   0.0112  -0.0336
 BBF  BR1  BR  BR   0   0.079   2.3847   0.0221  -0.0250
 BBF  C5   C   CR6  0   0.284  -1.5532  -1.1980  -0.0626
 BBF  F5   F   F    0  -0.285  -2.2112  -2.3490  -0.0850
 BBF  C4   C   CR6  0   0.293  -2.2503  -0.0048  -0.0468
 BBF  F4   F   F    0  -0.280  -3.5738  -0.0122  -0.0538
 BBF  C3   C   CR6  0   0.284  -1.5670   1.1970  -0.0249
 BBF  F3   F   F    0  -0.285  -2.2388   2.3403  -0.0092
 BBF  C2   C   CR6  0   0.509  -0.1852   1.2007  -0.0181
 BBF  F2   F   F    0  -0.274   0.4525   2.3612   0.0042

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
 BBF  F6  C6   single    1.324  0.020  1.324
 BBF  C6  C1   aromatic  1.385  0.020  1.385
 BBF  C6  C5   aromatic  1.382  0.020  1.382
 BBF  C1  BR1  single    1.860  0.020  1.860
 BBF  C1  C2   aromatic  1.386  0.020  1.386
 BBF  C5  F5   single    1.326  0.020  1.326
 BBF  C5  C4   aromatic  1.382  0.020  1.382
 BBF  C4  F4   single    1.324  0.020  1.324
 BBF  C4  C3   aromatic  1.383  0.020  1.383
 BBF  C3  F3   single    1.326  0.020  1.326
 BBF  C3  C2   aromatic  1.382  0.020  1.382
 BBF  C2  F2   single    1.324  0.020  1.324

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
 BBF  C5   C6  C1   120.68  3.000
 BBF  C5   C6  F6   118.95  3.000
 BBF  C1   C6  F6   120.37  3.000
 BBF  C2   C1  BR1  120.51  3.000
 BBF  C2   C1  C6   118.97  3.000
 BBF  BR1  C1  C6   120.52  3.000
 BBF  C4   C5  F5   119.95  3.000
 BBF  C4   C5  C6   119.79  3.000
 BBF  F5   C5  C6   120.25  3.000
 BBF  C3   C4  F4   119.94  3.000
 BBF  C3   C4  C5   120.09  3.000
 BBF  F4   C4  C5   119.97  3.000
 BBF  C2   C3  F3   120.28  3.000
 BBF  C2   C3  C4   119.77  3.000
 BBF  F3   C3  C4   119.94  3.000
 BBF  F2   C2  C3   118.94  3.000
 BBF  F2   C2  C1   120.36  3.000
 BBF  C3   C2  C1   120.69  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
 BBF  CONST_01  C3  C2  C1  C6     0.00  0.0  0
 BBF  CONST_02  C3  C4  C5  C6     0.00  0.0  0
 BBF  CONST_03  C4  C5  C6  C1     0.00  0.0  0
 BBF  CONST_04  C4  C3  C2  C1     0.00  0.0  0
 BBF  CONST_05  C2  C1  C6  C5     0.00  0.0  0
 BBF  CONST_06  C2  C3  C4  C5     0.00  0.0  0
 BBF  CONST_07  C2  C1  C6  F6   180.00  0.0  0
 BBF  CONST_08  C4  C5  C6  F6   180.00  0.0  0
 BBF  CONST_09  F2  C2  C1  C6   180.00  0.0  0
 BBF  CONST_10  F4  C4  C5  C6   180.00  0.0  0
 BBF  CONST_11  F5  C5  C6  C1   180.00  0.0  0
 BBF  CONST_12  F3  C3  C2  C1   180.00  0.0  0
 BBF  CONST_13  C5  C6  C1  BR1  180.00  0.0  0
 BBF  CONST_14  C3  C2  C1  BR1  180.00  0.0  0
 BBF  CONST_15  F3  C3  C4  C5   180.00  0.0  0
 BBF  CONST_16  C3  C4  C5  F5   180.00  0.0  0
 BBF  CONST_17  F2  C2  C3  C4   180.00  0.0  0
 BBF  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
 BBF  plan-1  F6   0.020
 BBF  plan-1  C6   0.020
 BBF  plan-1  C1   0.020
 BBF  plan-1  BR1  0.020
 BBF  plan-1  C5   0.020
 BBF  plan-1  F5   0.020
 BBF  plan-1  C4   0.020
 BBF  plan-1  F4   0.020
 BBF  plan-1  C3   0.020
 BBF  plan-1  F3   0.020
 BBF  plan-1  C2   0.020
 BBF  plan-1  F2   0.020

