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
PPR      PPR 'PHOSPHONOPYRUVATE                   ' non-polymer        14  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PPR
#
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
 PPR           O1P    O    O         0.000      0.000    0.000    0.000
 PPR           P      P    P         0.000     -0.720   -1.021    0.794
 PPR           O3P    O    OH1       0.000     -1.460   -2.049   -0.199
 PPR           H3P    H    H         0.000     -1.978   -2.782    0.162
 PPR           O2P    O    OH1       0.000      0.329   -1.822    1.714
 PPR           H2P    H    H         0.000      1.054   -2.314    1.304
 PPR           C3     C    CH2       0.000     -1.957   -0.203    1.854
 PPR           H31    H    H         0.000     -1.455    0.495    2.528
 PPR           H32    H    H         0.000     -2.487   -0.956    2.442
 PPR           C2     C    C         0.000     -2.939    0.547    0.994
 PPR           O2     O    O         0.000     -2.821    0.535   -0.209
 PPR           C1     C    C         0.000     -4.057    1.305    1.624
 PPR           O1     O    OC       -0.500     -4.180    1.317    2.869
 PPR           "O2'"  O    OC       -0.500     -4.873    1.929    0.910
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
 PPR      O1P    n/a    P      START
 PPR      P      O1P    C3     .
 PPR      O3P    P      H3P    .
 PPR      H3P    O3P    .      .
 PPR      O2P    P      H2P    .
 PPR      H2P    O2P    .      .
 PPR      C3     P      C2     .
 PPR      H31    C3     .      .
 PPR      H32    C3     .      .
 PPR      C2     C3     C1     .
 PPR      O2     C2     .      .
 PPR      C1     C2     "O2'"  .
 PPR      O1     C1     .      .
 PPR      "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
 PPR      O1     C1        deloc       1.250    0.020
 PPR      "O2'"  C1        deloc       1.250    0.020
 PPR      C1     C2        single      1.460    0.020
 PPR      C2     C3        single      1.510    0.020
 PPR      O2     C2        double      1.220    0.020
 PPR      C3     P         single      1.812    0.020
 PPR      H31    C3        single      1.092    0.020
 PPR      H32    C3        single      1.092    0.020
 PPR      P      O1P       double      1.480    0.020
 PPR      O2P    P         single      1.610    0.020
 PPR      O3P    P         single      1.610    0.020
 PPR      H2P    O2P       single      0.967    0.020
 PPR      H3P    O3P       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
 PPR      O1P    P      O3P     109.500    3.000
 PPR      O1P    P      O2P     109.500    3.000
 PPR      O1P    P      C3      109.500    3.000
 PPR      O3P    P      O2P     109.500    3.000
 PPR      O3P    P      C3      109.500    3.000
 PPR      O2P    P      C3      109.500    3.000
 PPR      P      O3P    H3P     120.000    3.000
 PPR      P      O2P    H2P     120.000    3.000
 PPR      P      C3     H31     109.500    3.000
 PPR      P      C3     H32     109.500    3.000
 PPR      P      C3     C2      109.500    3.000
 PPR      H31    C3     H32     107.900    3.000
 PPR      H31    C3     C2      109.470    3.000
 PPR      H32    C3     C2      109.470    3.000
 PPR      C3     C2     O2      120.500    3.000
 PPR      C3     C2     C1      120.000    3.000
 PPR      O2     C2     C1      120.500    3.000
 PPR      C2     C1     O1      120.000    3.000
 PPR      C2     C1     "O2'"   120.000    3.000
 PPR      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
 PPR      var_1    O1P    P      O3P    H3P      179.949   20.000   1
 PPR      var_2    O1P    P      O2P    H2P      -60.074   20.000   1
 PPR      var_3    O1P    P      C3     C2        60.068   20.000   1
 PPR      var_4    P      C3     C2     C1      -179.999   20.000   3
 PPR      var_5    C3     C2     C1     "O2'"    179.992   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
 PPR      plan-1    C1        0.020
 PPR      plan-1    O1        0.020
 PPR      plan-1    "O2'"     0.020
 PPR      plan-1    C2        0.020
 PPR      plan-2    C2        0.020
 PPR      plan-2    C1        0.020
 PPR      plan-2    C3        0.020
 PPR      plan-2    O2        0.020
# ------------------------------------------------------
