# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 00:16:12 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: (2S)-2,3-dihydroxy-2-methylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@](O)(CO)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
 8A1  8A1  '(2S)-2,3-dihydroxy-2-methylpropanoic acid'  ligand  16  8  .  2022-07-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_8A1
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
 8A1  O    O  O     0  -0.444  -1.4995  -1.3433  -0.6228
 8A1  C    C  C     0   0.522  -1.2149  -0.3035  -0.0807
 8A1  OXT  O  OH1   0  -0.576  -2.0828   0.4329   0.5904
 8A1  CA   C  CT    0   0.077   0.1934   0.2981  -0.1199
 8A1  CB   C  CH2   0  -0.157   1.1632  -0.7936   0.3525
 8A1  O1   O  OH1   0  -0.664   2.4673  -0.2766   0.3152
 8A1  O2   O  OH1   0  -0.655   0.2993   1.4551   0.6635
 8A1  C3   C  CH3   0  -0.667   0.4778   0.7108  -1.5638
 8A1  H1   H  HOH1  0   0.483  -2.9539   0.0071   0.5728
 8A1  H2   H  HCH2  0   0.215   0.8824  -1.1031   1.3711
 8A1  H3   H  HCH2  0   0.215   1.0532  -1.6730  -0.2906
 8A1  H4   H  HOH1  0   0.460   3.0738  -0.9885   0.5370
 8A1  H5   H  HOH1  0   0.451   0.2308   1.2248   1.5966
 8A1  H6   H  HCH3  0   0.247  -0.2254   1.4745  -1.8986
 8A1  H7   H  HCH3  0   0.254   1.4847   1.1160  -1.6478
 8A1  H8   H  HCH3  0   0.240   0.3965  -0.1433  -2.2331

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
 8A1  O    C   double  1.207  0.020  1.207
 8A1  OXT  C   single  1.321  0.020  1.321
 8A1  C    CA  single  1.532  0.020  1.532
 8A1  O2   CA  single  1.401  0.020  1.401
 8A1  CA   C3  single  1.528  0.020  1.528
 8A1  CA   CB  single  1.535  0.020  1.535
 8A1  CB   O1  single  1.403  0.020  1.403
 8A1  OXT  H1  single  0.850  0.020  0.980
 8A1  CB   H2  single  0.970  0.020  1.090
 8A1  CB   H3  single  0.970  0.020  1.090
 8A1  O1   H4  single  0.850  0.020  0.980
 8A1  O2   H5  single  0.850  0.020  0.980
 8A1  C3   H6  single  0.970  0.020  1.090
 8A1  C3   H7  single  0.970  0.020  1.090
 8A1  C3   H8  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
 8A1  CA   C    OXT  113.45  3.000
 8A1  CA   C    O    122.94  3.000
 8A1  OXT  C    O    123.61  3.000
 8A1  H1   OXT  C    109.63  3.000
 8A1  C3   CA   O2   106.93  3.000
 8A1  C3   CA   CB   111.43  3.000
 8A1  O2   CA   CB   111.56  3.000
 8A1  CB   CA   C    107.07  3.000
 8A1  C3   CA   C    107.53  3.000
 8A1  O2   CA   C    112.30  3.000
 8A1  H3   CB   H2   106.98  3.000
 8A1  H3   CB   O1   111.94  3.000
 8A1  H2   CB   O1   111.42  3.000
 8A1  H3   CB   CA   109.09  3.000
 8A1  H2   CB   CA   108.88  3.000
 8A1  O1   CB   CA   108.47  3.000
 8A1  H4   O1   CB   107.89  3.000
 8A1  H5   O2   CA   109.80  3.000
 8A1  H8   C3   H7   108.29  3.000
 8A1  H8   C3   H6   108.21  3.000
 8A1  H7   C3   H6   108.18  3.000
 8A1  H8   C3   CA   110.81  3.000
 8A1  H7   C3   CA   110.21  3.000
 8A1  H6   C3   CA   111.04  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
 8A1  CONST_01  H1  OXT  C  O  0.00  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
 8A1  chir_01  CA  O2  C3  CB  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
 8A1  plan-1  O    0.020
 8A1  plan-1  C    0.020
 8A1  plan-1  OXT  0.020
 8A1  plan-1  CA   0.020
 8A1  plan-1  H1   0.020

