global_
_lib_name         ?
_lib_version      ?
_lib_update       ?
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
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 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
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.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 2OP           OXT    O    OC       -0.500      0.000    0.000    0.000
 2OP           C      C    C         0.000     -1.239    0.083   -0.151
 2OP           O      O    OC       -0.500     -1.995   -0.730    0.425
 2OP           CA     C    CH1       0.000     -1.820    1.167   -1.021
 2OP           HA     H    H         0.000     -1.370    1.114   -2.022
 2OP           OHN    O    OH1       0.000     -3.234    0.989   -1.124
 2OP           HHN    H    H         0.000     -3.606    1.684   -1.683
 2OP           CB     C    CH3       0.000     -1.523    2.534   -0.400
 2OP           HB3    H    H         0.000     -1.956    2.586    0.565
 2OP           HB2    H    H         0.000     -0.474    2.668   -0.324
 2OP           HB1    H    H         0.000     -1.931    3.297   -1.011
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
 2OP      OXT    n/a    C      START
 2OP      C      OXT    CA     .
 2OP      O      C      .      .
 2OP      CA     C      CB     .
 2OP      HA     CA     .      .
 2OP      OHN    CA     HHN    .
 2OP      HHN    OHN    .      .
 2OP      CB     CA     HB1    .
 2OP      HB3    CB     .      .
 2OP      HB2    CB     .      .
 2OP      HB1    CB     .      END
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
 2OP      O      C         deloc       1.250    0.020
 2OP      CA     C         single      1.500    0.020
 2OP      CB     CA        single      1.524    0.020
 2OP      HB1    CB        single      1.059    0.020
 2OP      HB2    CB        single      1.059    0.020
 2OP      HB3    CB        single      1.059    0.020
 2OP      OHN    CA        single      1.432    0.020
 2OP      C      OXT       deloc       1.250    0.020
 2OP      HHN    OHN       single      0.967    0.020
 2OP      HA     CA        single      1.099    0.020
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      O       123.000    3.000
 2OP      OXT    C      CA      118.500    3.000
 2OP      O      C      CA      118.500    3.000
 2OP      C      CA     HA      108.810    3.000
 2OP      C      CA     OHN     109.470    3.000
 2OP      C      CA     CB      109.470    3.000
 2OP      HA     CA     OHN     109.470    3.000
 2OP      HA     CA     CB      108.340    3.000
 2OP      OHN    CA     CB      109.470    3.000
 2OP      CA     OHN    HHN     109.470    3.000
 2OP      CA     CB     HB3     109.470    3.000
 2OP      CA     CB     HB2     109.470    3.000
 2OP      CA     CB     HB1     109.470    3.000
 2OP      HB3    CB     HB2     109.470    3.000
 2OP      HB3    CB     HB1     109.470    3.000
 2OP      HB2    CB     HB1     109.470    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      var_1    OXT    C      CA     CB       -64.718   20.000   3
 2OP      var_2    C      CA     OHN    HHN     -179.946   20.000   1
 2OP      var_3    C      CA     CB     HB1     -179.982   20.000   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_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         0.000
 2OP      plan-1    CA        0.000
 2OP      plan-1    OXT       0.000
# ------------------------------------------------------
