# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 14:28:01 2020
#   Inital geometry file: a 37 line input string
#   Ligand name: 1,3,5-trichloro-2,4,6-trifluorobenzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1c(Cl)c(F)c(Cl)c(F)c1Cl
#
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
 F3B  F3B  1,3,5-trichloro-2,4,6-trifluorobenzene  ligand  12  12  .  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_F3B
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
 F3B  CL6  CL  CL   0  -0.019  -3.1265   0.0352   0.0370
 F3B  C6   C   CR6  0  -0.461  -1.4198   0.0115   0.0233
 F3B  C1   C   CR6  0   0.743  -0.6977   1.1924   0.0181
 F3B  F1   F   F    0  -0.263  -1.3425   2.3444   0.0240
 F3B  C5   C   CR6  0   0.743  -0.7304  -1.1889   0.0169
 F3B  F5   F   F    0  -0.263  -1.4072  -2.3224   0.0219
 F3B  C4   C   CR6  0  -0.462   0.6532  -1.2241   0.0056
 F3B  CL4  CL  CL   0  -0.019   1.4870  -2.7137  -0.0021
 F3B  C3   C   CR6  0   0.744   1.3476  -0.0265   0.0007
 F3B  F3   F   F    0  -0.263   2.6675  -0.0451  -0.0100
 F3B  C2   C   CR6  0  -0.462   0.6866   1.1897   0.0069
 F3B  CL2  CL  CL   0  -0.019   1.5613   2.6555   0.0008

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
 F3B  CL6  C6   single    1.707  0.020  1.707
 F3B  C6   C1   aromatic  1.384  0.020  1.384
 F3B  C6   C5   aromatic  1.384  0.020  1.384
 F3B  C1   F1   single    1.320  0.020  1.320
 F3B  C1   C2   aromatic  1.384  0.020  1.384
 F3B  C5   F5   single    1.320  0.020  1.320
 F3B  C5   C4   aromatic  1.384  0.020  1.384
 F3B  C4   CL4  single    1.707  0.020  1.707
 F3B  C4   C3   aromatic  1.384  0.020  1.384
 F3B  C3   F3   single    1.320  0.020  1.320
 F3B  C3   C2   aromatic  1.384  0.020  1.384
 F3B  C2   CL2  single    1.707  0.020  1.707

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
 F3B  C5   C6  C1   118.69  3.000
 F3B  C5   C6  CL6  120.66  3.000
 F3B  C1   C6  CL6  120.65  3.000
 F3B  C2   C1  F1   119.35  3.000
 F3B  C2   C1  C6   121.33  3.000
 F3B  F1   C1  C6   119.32  3.000
 F3B  C4   C5  F5   119.38  3.000
 F3B  C4   C5  C6   121.33  3.000
 F3B  F5   C5  C6   119.29  3.000
 F3B  C3   C4  CL4  120.65  3.000
 F3B  C3   C4  C5   118.65  3.000
 F3B  CL4  C4  C5   120.70  3.000
 F3B  C2   C3  F3   119.33  3.000
 F3B  C2   C3  C4   121.37  3.000
 F3B  F3   C3  C4   119.30  3.000
 F3B  CL2  C2  C3   120.65  3.000
 F3B  CL2  C2  C1   120.71  3.000
 F3B  C3   C2  C1   118.64  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
 F3B  CONST_01  C3   C2  C1  C6     0.00  0.0  0
 F3B  CONST_02  C3   C4  C5  C6     0.00  0.0  0
 F3B  CONST_03  C4   C5  C6  C1     0.00  0.0  0
 F3B  CONST_04  C4   C3  C2  C1     0.00  0.0  0
 F3B  CONST_05  C2   C1  C6  C5     0.00  0.0  0
 F3B  CONST_06  C2   C3  C4  C5     0.00  0.0  0
 F3B  CONST_07  C2   C1  C6  CL6  180.00  0.0  0
 F3B  CONST_08  C4   C5  C6  CL6  180.00  0.0  0
 F3B  CONST_09  CL2  C2  C1  C6   180.00  0.0  0
 F3B  CONST_10  CL4  C4  C5  C6   180.00  0.0  0
 F3B  CONST_11  F5   C5  C6  C1   180.00  0.0  0
 F3B  CONST_12  F3   C3  C2  C1   180.00  0.0  0
 F3B  CONST_13  C5   C6  C1  F1   180.00  0.0  0
 F3B  CONST_14  C3   C2  C1  F1   180.00  0.0  0
 F3B  CONST_15  F3   C3  C4  C5   180.00  0.0  0
 F3B  CONST_16  C3   C4  C5  F5   180.00  0.0  0
 F3B  CONST_17  CL2  C2  C3  C4   180.00  0.0  0
 F3B  CONST_18  C2   C3  C4  CL4  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
 F3B  plan-1  CL6  0.020
 F3B  plan-1  C6   0.020
 F3B  plan-1  C1   0.020
 F3B  plan-1  F1   0.020
 F3B  plan-1  C5   0.020
 F3B  plan-1  F5   0.020
 F3B  plan-1  C4   0.020
 F3B  plan-1  CL4  0.020
 F3B  plan-1  C3   0.020
 F3B  plan-1  F3   0.020
 F3B  plan-1  C2   0.020
 F3B  plan-1  CL2  0.020

