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
3PY      3PY '3-HYDROXYPYRUVIC ACID               ' non-polymer        10   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3PY
#
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
 3PY           O3     O    O         0.000      0.000    0.000    0.000
 3PY           C2     C    C         0.000     -0.979    0.000   -0.708
 3PY           C1     C    C         0.000     -2.339    0.000   -0.099
 3PY           O2     O    OC       -0.500     -2.467    0.000    1.146
 3PY           O1     O    OC       -0.500     -3.352    0.000   -0.832
 3PY           C3     C    CH2       0.000     -0.824    0.000   -2.206
 3PY           H31    H    H         0.000     -1.300    0.891   -2.621
 3PY           H32    H    H         0.000     -1.300   -0.891   -2.621
 3PY           O4     O    OH1       0.000      0.565    0.000   -2.542
 3PY           HO4    H    H         0.000      0.664    0.000   -3.503
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
 3PY      O3     n/a    C2     START
 3PY      C2     O3     C3     .
 3PY      C1     C2     O1     .
 3PY      O2     C1     .      .
 3PY      O1     C1     .      .
 3PY      C3     C2     O4     .
 3PY      H31    C3     .      .
 3PY      H32    C3     .      .
 3PY      O4     C3     HO4    .
 3PY      HO4    O4     .      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
 3PY      O1     C1        deloc       1.250    0.020
 3PY      O2     C1        deloc       1.250    0.020
 3PY      C1     C2        single      1.460    0.020
 3PY      C2     O3        double      1.220    0.020
 3PY      C3     C2        single      1.510    0.020
 3PY      O4     C3        single      1.432    0.020
 3PY      H31    C3        single      1.092    0.020
 3PY      H32    C3        single      1.092    0.020
 3PY      HO4    O4        single      0.967    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
 3PY      O3     C2     C1      120.500    3.000
 3PY      O3     C2     C3      120.500    3.000
 3PY      C1     C2     C3      120.000    3.000
 3PY      C2     C1     O2      120.000    3.000
 3PY      C2     C1     O1      120.000    3.000
 3PY      O2     C1     O1      123.000    3.000
 3PY      C2     C3     H31     109.470    3.000
 3PY      C2     C3     H32     109.470    3.000
 3PY      C2     C3     O4      109.500    3.000
 3PY      H31    C3     H32     107.900    3.000
 3PY      H31    C3     O4      109.470    3.000
 3PY      H32    C3     O4      109.470    3.000
 3PY      C3     O4     HO4     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
 3PY      var_1    O3     C2     C1     O1       180.000   20.000   1
 3PY      var_2    O3     C2     C3     O4         0.000   20.000   3
 3PY      var_3    C2     C3     O4     HO4      180.000   20.000   1
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
 3PY      plan-1    C1        0.020
 3PY      plan-1    O1        0.020
 3PY      plan-1    O2        0.020
 3PY      plan-1    C2        0.020
 3PY      plan-2    C2        0.020
 3PY      plan-2    C1        0.020
 3PY      plan-2    O3        0.020
 3PY      plan-2    C3        0.020
# ------------------------------------------------------
