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
2OP 2OP "(2S)-2-HYDROXYPROPANOIC ACID" NON-POLYMER 11 6 .

data_comp_2OP
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
2OP C   C   C C   0  29.471 -10.009 -5.996
2OP O   O   O O   0  29.750 -9.345  -4.978
2OP CB  CB  C CH3 0  31.754 -10.278 -6.996
2OP OHN OHN O OH1 0  30.367 -8.419  -7.599
2OP CA  CA  C CH1 0  30.342 -9.784  -7.238
2OP OXT OXT O OC  -1 28.546 -10.839 -6.092
2OP HB1 HB1 H H   0  32.292 -10.130 -7.793
2OP HB2 HB2 H H   0  31.737 -11.228 -6.790
2OP HB3 HB3 H H   0  32.146 -9.793  -6.249
2OP H   HHN H H   0  30.686 -8.355  -8.382
2OP HA  HA  H H   0  29.950 -10.304 -7.985

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.aromatic
_chem_comp_bond.value_dist_nucleus
_chem_comp_bond.value_dist_nucleus_esd
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
2OP C   O   DOUBLE n 1.247 0.0187 1.247 0.0187
2OP C   CA  SINGLE n 1.533 0.0100 1.533 0.0100
2OP CB  CA  SINGLE n 1.516 0.0100 1.516 0.0100
2OP OHN CA  SINGLE n 1.413 0.0139 1.413 0.0139
2OP C   OXT SINGLE n 1.247 0.0187 1.247 0.0187
2OP CB  HB1 SINGLE n 1.089 0.0100 0.973 0.0141
2OP CB  HB2 SINGLE n 1.089 0.0100 0.973 0.0141
2OP CB  HB3 SINGLE n 1.089 0.0100 0.973 0.0141
2OP OHN H   SINGLE n 0.970 0.0120 0.848 0.0200
2OP CA  HA  SINGLE n 1.089 0.0100 0.991 0.0113

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 O   C   CA  117.167 1.52
2OP O   C   OXT 125.666 1.50
2OP CA  C   OXT 117.167 1.52
2OP CA  CB  HB1 109.657 1.50
2OP CA  CB  HB2 109.657 1.50
2OP CA  CB  HB3 109.657 1.50
2OP HB1 CB  HB2 109.425 1.50
2OP HB1 CB  HB3 109.425 1.50
2OP HB2 CB  HB3 109.425 1.50
2OP CA  OHN H   108.411 2.22
2OP C   CA  CB  111.511 2.91
2OP C   CA  OHN 111.343 1.72
2OP C   CA  HA  108.330 1.50
2OP CB  CA  OHN 110.101 1.75
2OP CB  CA  HA  108.870 1.50
2OP OHN CA  HA  109.094 1.50

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 sp2_sp3_1  O C  CA  CB  0.000   10.0 6
2OP sp3_sp3_1  C CA CB  HB1 180.000 10.0 3
2OP sp3_sp3_10 C CA OHN H   180.000 10.0 3

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_1 CA OHN C CB positive

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 CA  0.020
2OP plan-1 O   0.020
2OP plan-1 OXT 0.020

loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
2OP SMILES           ACDLabs              12.01 O=C(O)C(O)C
2OP SMILES_CANONICAL CACTVS               3.370 C[C@H](O)C(O)=O
2OP SMILES           CACTVS               3.370 C[CH](O)C(O)=O
2OP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 C[C@@H](C(=O)O)O
2OP SMILES           "OpenEye OEToolkits" 1.7.0 CC(C(=O)O)O
2OP InChI            InChI                1.03  InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1
2OP InChIKey         InChI                1.03  JVTAAEKCZFNVCJ-REOHCLBHSA-N

loop_
_pdbx_chem_comp_description_generator.comp_id
_pdbx_chem_comp_description_generator.program_name
_pdbx_chem_comp_description_generator.program_version
_pdbx_chem_comp_description_generator.descriptor
2OP acedrg          243       "dictionary generator"
2OP acedrg_database 11        "data source"
2OP rdkit           2017.03.2 "Chemoinformatics tool"
2OP refmac5         5.8.0238  "optimization tool"
