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
3PG      3PG '3-PHOSPHOGLYCERIC ACID              ' non-polymer        15  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3PG
#
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
 3PG           O4P    O    OP       -0.666      0.000    0.000    0.000
 3PG           P      P    P         0.000     -0.462   -0.306   -1.408
 3PG           O2P    O    OP       -0.666     -0.730   -1.790   -1.537
 3PG           O3P    O    OP       -0.666      0.613    0.099   -2.392
 3PG           O1P    O    O2        0.000     -1.813    0.512   -1.719
 3PG           C3     C    CH2       0.000     -2.783    0.086   -0.763
 3PG           H31    H    H         0.000     -2.421    0.302    0.244
 3PG           H32    H    H         0.000     -2.948   -0.988   -0.866
 3PG           C2     C    CH1       0.000     -4.098    0.831   -1.004
 3PG           H2     H    H         0.000     -3.930    1.912   -0.901
 3PG           O3     O    OH1       0.000     -4.571    0.546   -2.322
 3PG           HO3    H    H         0.000     -4.718   -0.405   -2.413
 3PG           C1     C    C         0.000     -5.122    0.383    0.004
 3PG           O1     O    OC       -0.500     -6.189   -0.147   -0.379
 3PG           O2     O    OC       -0.500     -4.907    0.539    1.226
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
 3PG      O4P    n/a    P      START
 3PG      P      O4P    O1P    .
 3PG      O2P    P      .      .
 3PG      O3P    P      .      .
 3PG      O1P    P      C3     .
 3PG      C3     O1P    C2     .
 3PG      H31    C3     .      .
 3PG      H32    C3     .      .
 3PG      C2     C3     C1     .
 3PG      H2     C2     .      .
 3PG      O3     C2     HO3    .
 3PG      HO3    O3     .      .
 3PG      C1     C2     O2     .
 3PG      O1     C1     .      .
 3PG      O2     C1     .      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
 3PG      O1     C1        deloc       1.250    0.020
 3PG      O2     C1        deloc       1.250    0.020
 3PG      C1     C2        single      1.500    0.020
 3PG      O3     C2        single      1.432    0.020
 3PG      C2     C3        single      1.524    0.020
 3PG      H2     C2        single      1.099    0.020
 3PG      HO3    O3        single      0.967    0.020
 3PG      C3     O1P       single      1.426    0.020
 3PG      H31    C3        single      1.092    0.020
 3PG      H32    C3        single      1.092    0.020
 3PG      O1P    P         single      1.610    0.020
 3PG      O2P    P         deloc       1.510    0.020
 3PG      O3P    P         deloc       1.510    0.020
 3PG      P      O4P       deloc       1.510    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
 3PG      O4P    P      O2P     119.900    3.000
 3PG      O4P    P      O3P     119.900    3.000
 3PG      O4P    P      O1P     108.200    3.000
 3PG      O2P    P      O3P     119.900    3.000
 3PG      O2P    P      O1P     108.200    3.000
 3PG      O3P    P      O1P     108.200    3.000
 3PG      P      O1P    C3      120.500    3.000
 3PG      O1P    C3     H31     109.470    3.000
 3PG      O1P    C3     H32     109.470    3.000
 3PG      O1P    C3     C2      109.470    3.000
 3PG      H31    C3     H32     107.900    3.000
 3PG      H31    C3     C2      109.470    3.000
 3PG      H32    C3     C2      109.470    3.000
 3PG      C3     C2     H2      108.340    3.000
 3PG      C3     C2     O3      109.470    3.000
 3PG      C3     C2     C1      109.470    3.000
 3PG      H2     C2     O3      109.470    3.000
 3PG      H2     C2     C1      108.810    3.000
 3PG      O3     C2     C1      109.470    3.000
 3PG      C2     O3     HO3     109.470    3.000
 3PG      C2     C1     O1      118.500    3.000
 3PG      C2     C1     O2      118.500    3.000
 3PG      O1     C1     O2      123.000    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
 3PG      var_1    O4P    P      O1P    C3       -59.981   20.000   1
 3PG      var_2    P      O1P    C3     C2       179.972   20.000   1
 3PG      var_3    O1P    C3     C2     C1      -179.971   20.000   3
 3PG      var_4    C3     C2     O3     HO3       60.022   20.000   1
 3PG      var_5    C3     C2     C1     O2        59.992   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
 3PG      chir_01  C2     C1     O3     C3        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
 3PG      plan-1    C1        0.020
 3PG      plan-1    O1        0.000
 3PG      plan-1    O2        0.000
 3PG      plan-1    C2        0.000
# ------------------------------------------------------
