# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 22:37:38 2020
#   Inital geometry file: a 23 line input string
#   Ligand name: (2R)-2-bromo-2-chloro-1,1,1-trifluoroethane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)[C@H](Cl)Br
#
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
 HLT  HLT  (2R)-2-bromo-2-chloro-1,1,1-trifluoroethane  ligand  8  7  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HLT
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
 HLT  F1   F   F     0  -0.289   0.2086  -0.3947  -2.4261
 HLT  C2   C   CT    0   1.027   0.5904   0.0149  -1.2180
 HLT  F2   F   F     0  -0.288   1.8443  -0.3872  -1.0261
 HLT  F3   F   F     0  -0.286   0.5738   1.3438  -1.2116
 HLT  C1   C   CH1   0  -0.535  -0.3307  -0.5749  -0.1541
 HLT  BR   BR  BR    0   0.017   0.2427  -0.0205   1.6035
 HLT  CL   CL  CL    0  -0.036  -1.9830  -0.0536  -0.4699
 HLT  HC1  H   HCH1  0   0.390  -0.2942  -1.6641  -0.1975

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
 HLT  F1  C2   single  1.332  0.020  1.332
 HLT  C2  F2   single  1.331  0.020  1.331
 HLT  C2  F3   single  1.329  0.020  1.329
 HLT  C2  C1   single  1.526  0.020  1.526
 HLT  C1  BR   single  1.930  0.020  1.930
 HLT  C1  CL   single  1.761  0.020  1.761
 HLT  C1  HC1  single  0.970  0.020  1.090

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
 HLT  C1   C2  F3  112.07  3.000
 HLT  C1   C2  F2  110.58  3.000
 HLT  F3   C2  F2  108.25  3.000
 HLT  C1   C2  F1  109.91  3.000
 HLT  F3   C2  F1  107.96  3.000
 HLT  F2   C2  F1  107.94  3.000
 HLT  HC1  C1  CL  108.65  3.000
 HLT  HC1  C1  BR  108.25  3.000
 HLT  CL   C1  BR  110.92  3.000
 HLT  HC1  C1  C2  109.76  3.000
 HLT  CL   C1  C2  109.08  3.000
 HLT  BR   C1  C2  110.16  3.000

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 HLT  chir_01  C1  C2  BR  CL  negativ

