#
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.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       0       -1.324      -0.411      -0.363      
2OP     O       O       O       0       -2.040      -1.347      0.048       
2OP     CB      C       CH3     0       1.168       -0.267      -0.137      
2OP     OHN     O       OH1     0       -0.245      1.407       0.832       
2OP     CA      C       CH1     0       -0.160      0.030       0.531       
2OP     OXT     O       OC      -1      -1.474      0.198       -1.441      
2OP     HB1     H       H       0       1.896       0.021       0.440       
2OP     HB2     H       H       0       1.220       0.210       -0.984      
2OP     HB3     H       H       0       1.244       -1.223      -0.301      
2OP     HHN     H       H       0       -0.870      1.520       1.394       
2OP     HA      H       H       0       -0.208      -0.485      1.377       
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
_chem_comp_bond.value_dist_esd
2OP           C           O      DOUBLE       n     1.247   0.019
2OP           C          CA      SINGLE       n     1.533   0.010
2OP          CB          CA      SINGLE       n     1.516   0.010
2OP         OHN          CA      SINGLE       n     1.413   0.014
2OP           C         OXT      SINGLE       n     1.247   0.019
2OP          CB         HB1      SINGLE       n     0.973   0.014
2OP          CB         HB2      SINGLE       n     0.973   0.014
2OP          CB         HB3      SINGLE       n     0.973   0.014
2OP         OHN         HHN      SINGLE       n     0.848   0.020
2OP          CA          HA      SINGLE       n     0.991   0.011
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         HHN     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_2           O           C          CA          CB     120.000   10.00     6
2OP             sp3_sp3_1           C          CA          CB         HB1     180.000   10.00     3
2OP            sp3_sp3_11           C          CA         OHN         HHN      60.000   10.00     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    both
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
2OP ?                acedrg               203         "dictionary generator"                  
2OP ?                acedrg_database      11          "data source"                           
2OP ?                rdkit                2017.03.2   "Chemoinformatics tool"
2OP ?                refmac5              5.8.0222    "optimization tool"                     
