# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 22:30:01 2020
#   Inital geometry file: a 32 line input string
#   Ligand name: (2R)-2-fluoropropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](F)C(O)=O
#
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
 4LT  4LT  '(2R)-2-fluoropropanoic acid'  ligand  10  6  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4LT
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
 4LT  C    C  C      0   0.348   0.8305   0.0646  -0.0444
 4LT  O    O  O      0  -0.605   1.0747   0.2591  -1.2466
 4LT  CA   C  CH1    0   0.091  -0.6337  -0.2121   0.3357
 4LT  CB   C  CH3    0  -0.713  -1.3834   1.0762   0.6000
 4LT  F    F  F      0  -0.396  -1.2803  -0.8951  -0.7040
 4LT  O1   O  OC    -1  -0.617   1.6236   0.1129   0.9156
 4LT  HA   H  HCH1   0   0.193  -0.6798  -0.8598   1.2149
 4LT  HB3  H  HCH3   0   0.231  -1.4224   1.6919  -0.2996
 4LT  HB2  H  HCH3   0   0.237  -2.4026   0.8860   0.9388
 4LT  HB1  H  HCH3   0   0.232  -0.8758   1.6497   1.3760

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
 4LT  O   C    deloc   1.242  0.020  1.242
 4LT  C   CA   single  1.538  0.020  1.538
 4LT  F   CA   single  1.402  0.020  1.402
 4LT  CA  CB   single  1.514  0.020  1.514
 4LT  C   O1   deloc   1.246  0.020  1.246
 4LT  CA  HA   single  0.970  0.020  1.090
 4LT  CB  HB3  single  0.970  0.020  1.090
 4LT  CB  HB2  single  0.970  0.020  1.090
 4LT  CB  HB1  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
 4LT  O1   C   CA   114.99  3.000
 4LT  O1   C   O    127.91  3.000
 4LT  CA   C   O    117.04  3.000
 4LT  HA   CA  F    106.76  3.000
 4LT  HA   CA  CB   110.05  3.000
 4LT  F    CA  CB   108.40  3.000
 4LT  HA   CA  C    110.22  3.000
 4LT  CB   CA  C    111.20  3.000
 4LT  F    CA  C    110.09  3.000
 4LT  HB1  CB  HB2  107.80  3.000
 4LT  HB1  CB  HB3  107.87  3.000
 4LT  HB2  CB  HB3  108.73  3.000
 4LT  HB1  CB  CA   109.96  3.000
 4LT  HB2  CB  CA   111.63  3.000
 4LT  HB3  CB  CA   110.73  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
 4LT  chir_01  CA  C  F  CB  positiv

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
 4LT  plan-1  C   0.020
 4LT  plan-1  O   0.020
 4LT  plan-1  CA  0.020
 4LT  plan-1  O1  0.020

