# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 13:35:39 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  12  6  .  2021-08-13  2021-08-13  
;
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   0.561  -0.1457  -0.0014  -0.7355
 LAC  C2   C  CH1   0  -0.057   0.1921  -0.3822   0.6970
 LAC  C3   C  CH3   0  -0.703   1.3652   0.4532   1.2062
 LAC  O1   O  O     0  -0.530  -1.1361   0.5940  -1.0577
 LAC  O2   O  OH1   0  -0.614  -0.9375  -0.2818   1.5128
 LAC  OXT  O  OH1   0  -0.586   0.8056  -0.3593  -1.5914
 LAC  H2   H  HCH1  0   0.257   0.4818  -1.4368   0.7050
 LAC  H31  H  HCH3  0   0.246   1.5945   0.1634   2.2307
 LAC  H32  H  HCH3  0   0.274   2.2605   0.3061   0.6045
 LAC  H33  H  HCH3  0   0.200   1.1225   1.5175   1.2005
 LAC  HO2  H  HOH1  0   0.438  -1.2915   0.6115   1.4481
 LAC  HXT  H  HOH1  0   0.513   0.5569  -0.0547  -2.4765

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  1.520  0.020  1.520
 LAC  C1   O1   double  1.200  0.020  1.200
 LAC  C1   OXT  single  1.329  0.020  1.329
 LAC  C2   C3   single  1.527  0.020  1.527
 LAC  C2   O2   single  1.397  0.020  1.397
 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
 LAC  OXT  HXT  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   123.49  3.000
 LAC  OXT  C1   C2   112.36  3.000
 LAC  O1   C1   C2   124.11  3.000
 LAC  H2   C2   O2   106.22  3.000
 LAC  H2   C2   C3   108.75  3.000
 LAC  O2   C2   C3   112.77  3.000
 LAC  H2   C2   C1   107.90  3.000
 LAC  O2   C2   C1   110.64  3.000
 LAC  C3   C2   C1   110.35  3.000
 LAC  H33  C3   H32  108.16  3.000
 LAC  H33  C3   H31  108.13  3.000
 LAC  H32  C3   H31  108.11  3.000
 LAC  H33  C3   C2   111.15  3.000
 LAC  H32  C3   C2   111.93  3.000
 LAC  H31  C3   C2   109.25  3.000
 LAC  HO2  O2   C2   108.95  3.000
 LAC  HXT  OXT  C1   108.67  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
 LAC  CONST_01  HXT  OXT  C1  C2  180.00  0.0  0

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
 LAC  plan-1  HXT  0.020

