# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 22:19:28 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  12  6  .  2021-08-04  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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   0.520  -0.7010  -0.2061  -0.0058
 2OP  O    O  O     0  -0.434  -1.0263  -1.2416  -0.5237
 2OP  CB   C  CH3   0  -0.695   1.2144   1.3273  -0.4831
 2OP  OHN  O  OH1   0  -0.659   1.4932  -0.9895   0.2160
 2OP  CA   C  CH1   0  -0.058   0.7165   0.1656   0.3757
 2OP  OXT  O  OH1   0  -0.595  -1.5491   0.7690   0.2957
 2OP  HB1  H  HCH3  0   0.249   2.2414   1.5716  -0.2091
 2OP  HB2  H  HCH3  0   0.240   1.1965   1.0691  -1.5426
 2OP  HB3  H  HCH3  0   0.242   0.6142   2.2234  -0.3342
 2OP  HHN  H  HOH1  0   0.459   2.3915  -0.7775   0.4880
 2OP  HA   H  HCH1  0   0.248   0.6967   0.4951   1.4241
 2OP  HXT  H  HOH1  0   0.484  -2.4463   0.5258   0.0223

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    double  1.203  0.020  1.203
 2OP  C    CA   single  1.514  0.020  1.514
 2OP  CB   CA   single  1.528  0.020  1.528
 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  1.401  0.020  1.401
 2OP  C    OXT  single  1.327  0.020  1.327
 2OP  OHN  HHN  single  0.850  0.020  0.980
 2OP  CA   HA   single  0.970  0.020  1.090
 2OP  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
 2OP  OXT  C    CA   111.14  3.000
 2OP  OXT  C    O    123.89  3.000
 2OP  CA   C    O    124.97  3.000
 2OP  HB3  CB   HB2  108.59  3.000
 2OP  HB3  CB   HB1  107.48  3.000
 2OP  HB2  CB   HB1  108.21  3.000
 2OP  HB3  CB   CA   111.67  3.000
 2OP  HB2  CB   CA   111.14  3.000
 2OP  HB1  CB   CA   109.62  3.000
 2OP  HHN  OHN  CA   107.68  3.000
 2OP  HA   CA   OHN  111.46  3.000
 2OP  HA   CA   CB   108.30  3.000
 2OP  OHN  CA   CB   112.46  3.000
 2OP  HA   CA   C    107.28  3.000
 2OP  OHN  CA   C    106.73  3.000
 2OP  CB   CA   C    110.49  3.000
 2OP  HXT  OXT  C    110.07  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
 2OP  CONST_01  HXT  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
 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
 2OP  plan-1  HXT  0.020

