# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 02:45:53 2020
#   Inital geometry file: a 37 line input string
#   Ligand name: 1-chloro-2,3,4,5,6-pentafluorobenzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1c(F)c(F)c(Cl)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
 BCF  BCF  1-chloro-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_BCF
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
 BCF  F6   F   F    0  -0.274   1.0502  -2.3407   0.0371
 BCF  C6   C   CR6  0   0.513   0.3849  -1.1964   0.0249
 BCF  C1   C   CR6  0  -0.468   1.0747   0.0043   0.0220
 BCF  CL1  CL  CL   0  -0.014   2.7804   0.0194   0.0340
 BCF  C5   C   CR6  0   0.280  -0.9964  -1.2119   0.0156
 BCF  F5   F   F    0  -0.285  -1.6520  -2.3647   0.0186
 BCF  C4   C   CR6  0   0.294  -1.6974  -0.0200   0.0037
 BCF  F4   F   F    0  -0.281  -3.0212  -0.0324  -0.0055
 BCF  C3   C   CR6  0   0.280  -1.0176   1.1841   0.0005
 BCF  F3   F   F    0  -0.285  -1.6929   2.3254  -0.0118
 BCF  C2   C   CR6  0   0.513   0.3641   1.1926   0.0098
 BCF  F2   F   F    0  -0.274   1.0091   2.3484   0.0072

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
 BCF  F6  C6   single    1.324  0.020  1.324
 BCF  C6  C1   aromatic  1.385  0.020  1.385
 BCF  C6  C5   aromatic  1.381  0.020  1.381
 BCF  C1  CL1  single    1.706  0.020  1.706
 BCF  C1  C2   aromatic  1.385  0.020  1.385
 BCF  C5  F5   single    1.326  0.020  1.326
 BCF  C5  C4   aromatic  1.383  0.020  1.383
 BCF  C4  F4   single    1.324  0.020  1.324
 BCF  C4  C3   aromatic  1.383  0.020  1.383
 BCF  C3  F3   single    1.326  0.020  1.326
 BCF  C3  C2   aromatic  1.382  0.020  1.382
 BCF  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
 BCF  C5   C6  C1   120.52  3.000
 BCF  C5   C6  F6   119.54  3.000
 BCF  C1   C6  F6   119.95  3.000
 BCF  C2   C1  CL1  120.38  3.000
 BCF  C2   C1  C6   119.24  3.000
 BCF  CL1  C1  C6   120.38  3.000
 BCF  C4   C5  F5   119.91  3.000
 BCF  C4   C5  C6   119.82  3.000
 BCF  F5   C5  C6   120.27  3.000
 BCF  C3   C4  F4   119.98  3.000
 BCF  C3   C4  C5   120.09  3.000
 BCF  F4   C4  C5   119.93  3.000
 BCF  C2   C3  F3   120.26  3.000
 BCF  C2   C3  C4   119.79  3.000
 BCF  F3   C3  C4   119.94  3.000
 BCF  F2   C2  C3   119.51  3.000
 BCF  F2   C2  C1   119.95  3.000
 BCF  C3   C2  C1   120.53  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
 BCF  CONST_01  C3  C2  C1  C6     0.00  0.0  0
 BCF  CONST_02  C3  C4  C5  C6     0.00  0.0  0
 BCF  CONST_03  C4  C5  C6  C1     0.00  0.0  0
 BCF  CONST_04  C4  C3  C2  C1     0.00  0.0  0
 BCF  CONST_05  C2  C1  C6  C5     0.00  0.0  0
 BCF  CONST_06  C2  C3  C4  C5     0.00  0.0  0
 BCF  CONST_07  C2  C1  C6  F6   180.00  0.0  0
 BCF  CONST_08  C4  C5  C6  F6   180.00  0.0  0
 BCF  CONST_09  F2  C2  C1  C6   180.00  0.0  0
 BCF  CONST_10  F4  C4  C5  C6   180.00  0.0  0
 BCF  CONST_11  F5  C5  C6  C1   180.00  0.0  0
 BCF  CONST_12  F3  C3  C2  C1   180.00  0.0  0
 BCF  CONST_13  C5  C6  C1  CL1  180.00  0.0  0
 BCF  CONST_14  C3  C2  C1  CL1  180.00  0.0  0
 BCF  CONST_15  F3  C3  C4  C5   180.00  0.0  0
 BCF  CONST_16  C3  C4  C5  F5   180.00  0.0  0
 BCF  CONST_17  F2  C2  C3  C4   180.00  0.0  0
 BCF  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
 BCF  plan-1  F6   0.020
 BCF  plan-1  C6   0.020
 BCF  plan-1  C1   0.020
 BCF  plan-1  CL1  0.020
 BCF  plan-1  C5   0.020
 BCF  plan-1  F5   0.020
 BCF  plan-1  C4   0.020
 BCF  plan-1  F4   0.020
 BCF  plan-1  C3   0.020
 BCF  plan-1  F3   0.020
 BCF  plan-1  C2   0.020
 BCF  plan-1  F2   0.020

