# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 31 11:54:16 2020
#   Inital geometry file: a 34 line input string
#   Ligand name: (2R)-2-hydroxypropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)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
 LAC  LAC  '(2R)-2-hydroxypropanoic acid'  ligand  11  6  .  2021-08-12  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LAC
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
 LAC  C1   C  C      0   0.388  -0.1338  -0.0217  -0.6706
 LAC  C2   C  CH1    0  -0.073   0.2278  -0.3303   0.7990
 LAC  C3   C  CH3    0  -0.673   1.4643   0.4445   1.2355
 LAC  O1   O  O      0  -0.614  -1.2833   0.4482  -0.8413
 LAC  O2   O  OH1    0  -0.703  -0.8752  -0.0328   1.6231
 LAC  OXT  O  OC    -1  -0.598   0.7216  -0.2556  -1.5377
 LAC  H2   H  HCH1   0   0.194   0.4581  -1.4044   0.8643
 LAC  H31  H  HCH3   0   0.222   1.7059   0.2394   2.2798
 LAC  H32  H  HCH3   0   0.218   2.3265   0.1629   0.6323
 LAC  H33  H  HCH3   0   0.215   1.3146   1.5214   1.1304
 LAC  HO2  H  HOH1   0   0.424  -1.5233   0.3053   0.9771

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
 LAC  C1  C2   single  1.545  0.020  1.545
 LAC  C1  O1   deloc   1.254  0.020  1.254
 LAC  C1  OXT  deloc   1.240  0.020  1.240
 LAC  C2  C3   single  1.523  0.020  1.523
 LAC  C2  O2   single  1.409  0.020  1.409
 LAC  C2  H2   single  0.970  0.020  1.090
 LAC  C3  H31  single  0.970  0.020  1.090
 LAC  C3  H32  single  0.970  0.020  1.090
 LAC  C3  H33  single  0.970  0.020  1.090
 LAC  O2  HO2  single  0.850  0.020  0.980

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
 LAC  OXT  C1  O1   127.44  3.000
 LAC  OXT  C1  C2   117.78  3.000
 LAC  O1   C1  C2   114.78  3.000
 LAC  H2   C2  O2   109.59  3.000
 LAC  H2   C2  C3   108.04  3.000
 LAC  O2   C2  C3   111.14  3.000
 LAC  H2   C2  C1   107.49  3.000
 LAC  O2   C2  C1   109.34  3.000
 LAC  C3   C2  C1   111.17  3.000
 LAC  H33  C3  H32  108.06  3.000
 LAC  H33  C3  H31  107.92  3.000
 LAC  H32  C3  H31  107.82  3.000
 LAC  H33  C3  C2   111.27  3.000
 LAC  H32  C3  C2   110.63  3.000
 LAC  H31  C3  C2   111.00  3.000
 LAC  HO2  O2  C2   101.89  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
 LAC  chir_01  C2  C1  C3  O2  negativ

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
 LAC  plan-1  C1   0.020
 LAC  plan-1  C2   0.020
 LAC  plan-1  O1   0.020
 LAC  plan-1  OXT  0.020

