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
PAE      PAE 'PHOSPHONOACETIC ACID                ' non-polymer        12   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PAE
#
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
 PAE           O2     O    OC       -0.500      0.000    0.000    0.000
 PAE           C1     C    C         0.000     -0.566   -0.271   -1.082
 PAE           O1     O    OC       -0.500     -0.079    0.133   -2.161
 PAE           C1P    C    CH2       0.000     -1.834   -1.085   -1.085
 PAE           H11    H    H         0.000     -1.828   -1.769   -0.233
 PAE           H12    H    H         0.000     -1.894   -1.661   -2.011
 PAE           P      P    P         0.000     -3.271    0.027   -0.964
 PAE           O3P    O    O         0.000     -3.276    0.953   -2.118
 PAE           O2P    O    OH1       0.000     -3.180    0.874    0.402
 PAE           HOP2   H    H         0.000     -3.166    0.417    1.254
 PAE           O1P    O    OH1       0.000     -4.625   -0.841   -0.967
 PAE           HOP1   H    H         0.000     -5.483   -0.399   -0.909
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
 PAE      O2     n/a    C1     START
 PAE      C1     O2     C1P    .
 PAE      O1     C1     .      .
 PAE      C1P    C1     P      .
 PAE      H11    C1P    .      .
 PAE      H12    C1P    .      .
 PAE      P      C1P    O1P    .
 PAE      O3P    P      .      .
 PAE      O2P    P      HOP2   .
 PAE      HOP2   O2P    .      .
 PAE      O1P    P      HOP1   .
 PAE      HOP1   O1P    .      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
 PAE      O1P    P         single      1.610    0.020
 PAE      O2P    P         single      1.610    0.020
 PAE      O3P    P         double      1.480    0.020
 PAE      P      C1P       single      1.812    0.020
 PAE      HOP1   O1P       single      0.967    0.020
 PAE      HOP2   O2P       single      0.967    0.020
 PAE      C1P    C1        single      1.510    0.020
 PAE      H11    C1P       single      1.092    0.020
 PAE      H12    C1P       single      1.092    0.020
 PAE      O1     C1        deloc       1.250    0.020
 PAE      C1     O2        deloc       1.250    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
 PAE      O2     C1     O1      123.000    3.000
 PAE      O2     C1     C1P     118.500    3.000
 PAE      O1     C1     C1P     118.500    3.000
 PAE      C1     C1P    H11     109.470    3.000
 PAE      C1     C1P    H12     109.470    3.000
 PAE      C1     C1P    P       109.500    3.000
 PAE      H11    C1P    H12     107.900    3.000
 PAE      H11    C1P    P       109.500    3.000
 PAE      H12    C1P    P       109.500    3.000
 PAE      C1P    P      O3P     109.500    3.000
 PAE      C1P    P      O2P     109.500    3.000
 PAE      C1P    P      O1P     109.500    3.000
 PAE      O3P    P      O2P     109.500    3.000
 PAE      O3P    P      O1P     109.500    3.000
 PAE      O2P    P      O1P     109.500    3.000
 PAE      P      O2P    HOP2    120.000    3.000
 PAE      P      O1P    HOP1    120.000    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
 PAE      var_1    O2     C1     C1P    P         90.062   20.000   3
 PAE      var_2    C1     C1P    P      O1P      179.971   20.000   1
 PAE      var_3    C1P    P      O2P    HOP2     -59.997   20.000   1
 PAE      var_4    C1P    P      O1P    HOP1     179.997   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
 PAE      plan-1    C1        0.020
 PAE      plan-1    C1P       0.000
 PAE      plan-1    O1        0.000
 PAE      plan-1    O2        0.000
# ------------------------------------------------------
