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
KPA      KPA '2-OXO-5-PHOSPHONOPENTANOIC ACID     ' non-polymer        20  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KPA
#
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
 KPA           O1     O    O         0.000      0.000    0.000    0.000
 KPA           P      P    P         0.000     -0.947    0.579    0.979
 KPA           O2     O    OH1       0.000     -0.337    1.945    1.574
 KPA           HO2    H    H         0.000      0.507    1.932    2.045
 KPA           O3     O    OH1       0.000     -1.187   -0.469    2.178
 KPA           HO3    H    H         0.000     -1.783   -0.244    2.905
 KPA           CP     C    CH2       0.000     -2.534    0.931    0.154
 KPA           HP1    H    H         0.000     -2.388    1.709   -0.598
 KPA           HP2    H    H         0.000     -3.260    1.275    0.895
 KPA           CG     C    CH2       0.000     -3.053   -0.341   -0.518
 KPA           HG1    H    H         0.000     -3.199   -1.118    0.236
 KPA           HG2    H    H         0.000     -2.326   -0.685   -1.257
 KPA           CB     C    CH2       0.000     -4.385   -0.045   -1.211
 KPA           HB1    H    H         0.000     -4.238    0.732   -1.964
 KPA           HB2    H    H         0.000     -5.111    0.299   -0.471
 KPA           CA     C    C         0.000     -4.896   -1.299   -1.873
 KPA           OA     O    O         0.000     -4.261   -2.324   -1.798
 KPA           C      C    C         0.000     -6.187   -1.275   -2.619
 KPA           O      O    OC       -0.500     -6.611   -2.315   -3.169
 KPA           OXT    O    OC       -0.500     -6.845   -0.213   -2.697
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
 KPA      O1     n/a    P      START
 KPA      P      O1     CP     .
 KPA      O2     P      HO2    .
 KPA      HO2    O2     .      .
 KPA      O3     P      HO3    .
 KPA      HO3    O3     .      .
 KPA      CP     P      CG     .
 KPA      HP1    CP     .      .
 KPA      HP2    CP     .      .
 KPA      CG     CP     CB     .
 KPA      HG1    CG     .      .
 KPA      HG2    CG     .      .
 KPA      CB     CG     CA     .
 KPA      HB1    CB     .      .
 KPA      HB2    CB     .      .
 KPA      CA     CB     C      .
 KPA      OA     CA     .      .
 KPA      C      CA     OXT    .
 KPA      O      C      .      .
 KPA      OXT    C      .      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
 KPA      OA     CA        double      1.220    0.020
 KPA      C      CA        single      1.460    0.020
 KPA      CA     CB        single      1.510    0.020
 KPA      O      C         deloc       1.250    0.020
 KPA      OXT    C         deloc       1.250    0.020
 KPA      CB     CG        single      1.524    0.020
 KPA      HB1    CB        single      1.092    0.020
 KPA      HB2    CB        single      1.092    0.020
 KPA      CG     CP        single      1.524    0.020
 KPA      HG1    CG        single      1.092    0.020
 KPA      HG2    CG        single      1.092    0.020
 KPA      CP     P         single      1.812    0.020
 KPA      HP1    CP        single      1.092    0.020
 KPA      HP2    CP        single      1.092    0.020
 KPA      P      O1        double      1.480    0.020
 KPA      O2     P         single      1.610    0.020
 KPA      O3     P         single      1.610    0.020
 KPA      HO2    O2        single      0.967    0.020
 KPA      HO3    O3        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
 KPA      O1     P      O2      109.500    3.000
 KPA      O1     P      O3      109.500    3.000
 KPA      O1     P      CP      109.500    3.000
 KPA      O2     P      O3      109.500    3.000
 KPA      O2     P      CP      109.500    3.000
 KPA      O3     P      CP      109.500    3.000
 KPA      P      O2     HO2     120.000    3.000
 KPA      P      O3     HO3     120.000    3.000
 KPA      P      CP     HP1     109.500    3.000
 KPA      P      CP     HP2     109.500    3.000
 KPA      P      CP     CG      109.500    3.000
 KPA      HP1    CP     HP2     107.900    3.000
 KPA      HP1    CP     CG      109.470    3.000
 KPA      HP2    CP     CG      109.470    3.000
 KPA      CP     CG     HG1     109.470    3.000
 KPA      CP     CG     HG2     109.470    3.000
 KPA      CP     CG     CB      111.000    3.000
 KPA      HG1    CG     HG2     107.900    3.000
 KPA      HG1    CG     CB      109.470    3.000
 KPA      HG2    CG     CB      109.470    3.000
 KPA      CG     CB     HB1     109.470    3.000
 KPA      CG     CB     HB2     109.470    3.000
 KPA      CG     CB     CA      109.470    3.000
 KPA      HB1    CB     HB2     107.900    3.000
 KPA      HB1    CB     CA      109.470    3.000
 KPA      HB2    CB     CA      109.470    3.000
 KPA      CB     CA     OA      120.500    3.000
 KPA      CB     CA     C       120.000    3.000
 KPA      OA     CA     C       120.500    3.000
 KPA      CA     C      O       120.000    3.000
 KPA      CA     C      OXT     120.000    3.000
 KPA      O      C      OXT     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
 KPA      var_1    O1     P      O2     HO2      -59.963   20.000   1
 KPA      var_2    O1     P      O3     HO3     -179.982   20.000   1
 KPA      var_3    O1     P      CP     CG        54.966   20.000   1
 KPA      var_4    P      CP     CG     CB      -179.961   20.000   3
 KPA      var_5    CP     CG     CB     CA      -179.980   20.000   3
 KPA      var_6    CG     CB     CA     C        179.948   20.000   3
 KPA      var_7    CB     CA     C      OXT        0.061   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
 KPA      plan-1    CA        0.020
 KPA      plan-1    OA        0.020
 KPA      plan-1    C         0.020
 KPA      plan-1    CB        0.020
 KPA      plan-2    C         0.020
 KPA      plan-2    CA        0.020
 KPA      plan-2    O         0.020
 KPA      plan-2    OXT       0.020
# ------------------------------------------------------
