# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 08:56:41 2020
#   Inital geometry file: a 34 line input string
#   Ligand name: (2S)-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
 2OP  2OP  '(2S)-2-hydroxypropanoic acid'  ligand  11  6  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2OP
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
 2OP  C    C  C      0   0.381  -0.7719  -0.1800   0.0599
 2OP  O    O  O      0  -0.604  -1.0281  -1.3094  -0.3904
 2OP  CB   C  CH3    0  -0.686   1.1930   1.3324  -0.4144
 2OP  OHN  O  OH1    0  -0.673   1.5006  -0.9938   0.2172
 2OP  CA   C  CH1    0  -0.075   0.6925   0.1495   0.4099
 2OP  OXT  O  OC    -1  -0.628  -1.5801   0.7492   0.2659
 2OP  HB1  H  HCH3   0   0.219   2.2236   1.5854  -0.1534
 2OP  HB2  H  HCH3   0   0.217   1.1641   1.1099  -1.4834
 2OP  HB3  H  HCH3   0   0.222   0.5806   2.2147  -0.2349
 2OP  HHN  H  HOH1   0   0.438   2.3958  -0.7589   0.4799
 2OP  HA   H  HCH1   0   0.189   0.7103   0.4516   1.4689

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
 2OP  C    O    deloc   1.243  0.020  1.243
 2OP  C    CA   single  1.541  0.020  1.541
 2OP  CB   CA   single  1.526  0.020  1.526
 2OP  CB   HB1  single  0.970  0.020  1.090
 2OP  CB   HB2  single  0.970  0.020  1.090
 2OP  CB   HB3  single  0.970  0.020  1.090
 2OP  OHN  CA   single  1.413  0.020  1.413
 2OP  C    OXT  deloc   1.249  0.020  1.249
 2OP  OHN  HHN  single  0.850  0.020  0.980
 2OP  CA   HA   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
 2OP  OXT  C    CA   114.73  3.000
 2OP  OXT  C    O    127.07  3.000
 2OP  CA   C    O    118.20  3.000
 2OP  HB3  CB   HB2  108.15  3.000
 2OP  HB3  CB   HB1  107.66  3.000
 2OP  HB2  CB   HB1  107.80  3.000
 2OP  HB3  CB   CA   110.77  3.000
 2OP  HB2  CB   CA   111.22  3.000
 2OP  HB1  CB   CA   111.09  3.000
 2OP  HHN  OHN  CA   107.30  3.000
 2OP  HA   CA   OHN  110.11  3.000
 2OP  HA   CA   CB   107.54  3.000
 2OP  OHN  CA   CB   111.46  3.000
 2OP  HA   CA   C    107.00  3.000
 2OP  OHN  CA   C    109.84  3.000
 2OP  CB   CA   C    110.77  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
 2OP  chir_01  CA  C  CB  OHN  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
 2OP  plan-1  C    0.020
 2OP  plan-1  O    0.020
 2OP  plan-1  CA   0.020
 2OP  plan-1  OXT  0.020

