# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 20:10:20 2020
#   Inital geometry file: a 37 line input string
#   Ligand name: 1,2,3,4,5-pentafluoro-6-iodobenzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1c(F)c(F)c(I)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
 IBF  IBF  1,2,3,4,5-pentafluoro-6-iodobenzene  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_IBF
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
 IBF  F6  F  F    0  -0.279  -0.0059  -2.3726  -0.0062
 IBF  C6  C  CR6  0   0.519  -0.6394  -1.2084  -0.0150
 IBF  C1  C  CR6  0  -0.682   0.0721  -0.0213  -0.0431
 IBF  I1  I  I    0   0.191   2.1494  -0.0331  -0.0732
 IBF  C5  C  CR6  0   0.284  -2.0215  -1.2065   0.0056
 IBF  F5  F  F    0  -0.285  -2.6942  -2.3498   0.0340
 IBF  C4  C  CR6  0   0.293  -2.7051  -0.0049  -0.0023
 IBF  F4  F  F    0  -0.281  -4.0286   0.0022   0.0179
 IBF  C3  C  CR6  0   0.284  -2.0082   1.1886  -0.0303
 IBF  F3  F  F    0  -0.285  -2.6672   2.3400  -0.0379
 IBF  C2  C  CR6  0   0.519  -0.6260   1.1737  -0.0507
 IBF  F2  F  F    0  -0.279   0.0204   2.3304  -0.0784

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
 IBF  F6  C6  single    1.325  0.020  1.325
 IBF  C6  C1  aromatic  1.384  0.020  1.384
 IBF  C6  C5  aromatic  1.382  0.020  1.382
 IBF  C1  I1  single    2.078  0.020  2.078
 IBF  C1  C2  aromatic  1.384  0.020  1.384
 IBF  C5  F5  single    1.327  0.020  1.327
 IBF  C5  C4  aromatic  1.383  0.020  1.383
 IBF  C4  F4  single    1.324  0.020  1.324
 IBF  C4  C3  aromatic  1.382  0.020  1.382
 IBF  C3  F3  single    1.327  0.020  1.327
 IBF  C3  C2  aromatic  1.382  0.020  1.382
 IBF  C2  F2  single    1.325  0.020  1.325

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
 IBF  C5  C6  C1  120.87  3.000
 IBF  C5  C6  F6  118.62  3.000
 IBF  C1  C6  F6  120.51  3.000
 IBF  C2  C1  I1  120.61  3.000
 IBF  C2  C1  C6  118.77  3.000
 IBF  I1  C1  C6  120.62  3.000
 IBF  C4  C5  F5  119.89  3.000
 IBF  C4  C5  C6  119.71  3.000
 IBF  F5  C5  C6  120.40  3.000
 IBF  C3  C4  F4  119.98  3.000
 IBF  C3  C4  C5  120.08  3.000
 IBF  F4  C4  C5  119.94  3.000
 IBF  C2  C3  F3  120.39  3.000
 IBF  C2  C3  C4  119.67  3.000
 IBF  F3  C3  C4  119.93  3.000
 IBF  F2  C2  C3  118.59  3.000
 IBF  F2  C2  C1  120.51  3.000
 IBF  C3  C2  C1  120.90  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
 IBF  CONST_01  C3  C2  C1  C6    0.00  0.0  0
 IBF  CONST_02  C3  C4  C5  C6    0.00  0.0  0
 IBF  CONST_03  C4  C5  C6  C1    0.00  0.0  0
 IBF  CONST_04  C4  C3  C2  C1    0.00  0.0  0
 IBF  CONST_05  C2  C1  C6  C5    0.00  0.0  0
 IBF  CONST_06  C2  C3  C4  C5    0.00  0.0  0
 IBF  CONST_07  C2  C1  C6  F6  180.00  0.0  0
 IBF  CONST_08  C4  C5  C6  F6  180.00  0.0  0
 IBF  CONST_09  F2  C2  C1  C6  180.00  0.0  0
 IBF  CONST_10  F4  C4  C5  C6  180.00  0.0  0
 IBF  CONST_11  F5  C5  C6  C1  180.00  0.0  0
 IBF  CONST_12  F3  C3  C2  C1  180.00  0.0  0
 IBF  CONST_13  C5  C6  C1  I1  180.00  0.0  0
 IBF  CONST_14  C3  C2  C1  I1  180.00  0.0  0
 IBF  CONST_15  F3  C3  C4  C5  180.00  0.0  0
 IBF  CONST_16  C3  C4  C5  F5  180.00  0.0  0
 IBF  CONST_17  F2  C2  C3  C4  180.00  0.0  0
 IBF  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
 IBF  plan-1  F6  0.020
 IBF  plan-1  C6  0.020
 IBF  plan-1  C1  0.020
 IBF  plan-1  I1  0.020
 IBF  plan-1  C5  0.020
 IBF  plan-1  F5  0.020
 IBF  plan-1  C4  0.020
 IBF  plan-1  F4  0.020
 IBF  plan-1  C3  0.020
 IBF  plan-1  F3  0.020
 IBF  plan-1  C2  0.020
 IBF  plan-1  F2  0.020

