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
3PP      3PP '3-PHOSPHONOPROPANOIC ACID           ' non-polymer        15   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3PP
#
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
 3PP           O2     O    O         0.000      0.000    0.000    0.000
 3PP           P      P    P         0.000     -0.830   -0.982    0.733
 3PP           O1     O    OH1       0.000      0.095   -1.799    1.767
 3PP           HO1    H    H         0.000      0.842   -2.319    1.441
 3PP           O3     O    OH1       0.000     -1.498   -2.007   -0.314
 3PP           HO3    H    H         0.000     -2.073   -2.716    0.004
 3PP           CB     C    CH2       0.000     -2.139   -0.107    1.647
 3PP           HCB1   H    H         0.000     -1.685    0.587    2.357
 3PP           HCB2   H    H         0.000     -2.750   -0.832    2.190
 3PP           CG     C    CH2       0.000     -3.018    0.668    0.664
 3PP           HCG1   H    H         0.000     -3.470   -0.028   -0.046
 3PP           HCG2   H    H         0.000     -2.405    1.392    0.122
 3PP           CD     C    C         0.000     -4.102    1.392    1.421
 3PP           OE1    O    OC       -0.500     -4.168    1.293    2.666
 3PP           OE2    O    OC       -0.500     -4.937    2.091    0.804
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
 3PP      O2     n/a    P      START
 3PP      P      O2     CB     .
 3PP      O1     P      HO1    .
 3PP      HO1    O1     .      .
 3PP      O3     P      HO3    .
 3PP      HO3    O3     .      .
 3PP      CB     P      CG     .
 3PP      HCB1   CB     .      .
 3PP      HCB2   CB     .      .
 3PP      CG     CB     CD     .
 3PP      HCG1   CG     .      .
 3PP      HCG2   CG     .      .
 3PP      CD     CG     OE2    .
 3PP      OE1    CD     .      .
 3PP      OE2    CD     .      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
 3PP      CG     CB        single      1.524    0.020
 3PP      CB     P         single      1.812    0.020
 3PP      HCB1   CB        single      1.092    0.020
 3PP      HCB2   CB        single      1.092    0.020
 3PP      CD     CG        single      1.510    0.020
 3PP      HCG1   CG        single      1.092    0.020
 3PP      HCG2   CG        single      1.092    0.020
 3PP      O1     P         single      1.610    0.020
 3PP      P      O2        double      1.480    0.020
 3PP      O3     P         single      1.610    0.020
 3PP      OE1    CD        deloc       1.250    0.020
 3PP      OE2    CD        deloc       1.250    0.020
 3PP      HO1    O1        single      0.967    0.020
 3PP      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
 3PP      O2     P      O1      109.500    3.000
 3PP      O2     P      O3      109.500    3.000
 3PP      O2     P      CB      109.500    3.000
 3PP      O1     P      O3      109.500    3.000
 3PP      O1     P      CB      109.500    3.000
 3PP      O3     P      CB      109.500    3.000
 3PP      P      O1     HO1     120.000    3.000
 3PP      P      O3     HO3     120.000    3.000
 3PP      P      CB     HCB1    109.500    3.000
 3PP      P      CB     HCB2    109.500    3.000
 3PP      P      CB     CG      109.500    3.000
 3PP      HCB1   CB     HCB2    107.900    3.000
 3PP      HCB1   CB     CG      109.470    3.000
 3PP      HCB2   CB     CG      109.470    3.000
 3PP      CB     CG     HCG1    109.470    3.000
 3PP      CB     CG     HCG2    109.470    3.000
 3PP      CB     CG     CD      109.470    3.000
 3PP      HCG1   CG     HCG2    107.900    3.000
 3PP      HCG1   CG     CD      109.470    3.000
 3PP      HCG2   CG     CD      109.470    3.000
 3PP      CG     CD     OE1     118.500    3.000
 3PP      CG     CD     OE2     118.500    3.000
 3PP      OE1    CD     OE2     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
 3PP      var_1    O2     P      O1     HO1      -59.933   20.000   1
 3PP      var_2    O2     P      O3     HO3      179.956   20.000   1
 3PP      var_3    O2     P      CB     CG        60.055   20.000   1
 3PP      var_4    P      CB     CG     CD       179.973   20.000   3
 3PP      var_5    CB     CG     CD     OE2      179.975   20.000   3
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
 3PP      plan-1    CD        0.020
 3PP      plan-1    CG        0.000
 3PP      plan-1    OE1       0.000
 3PP      plan-1    OE2       0.000
# ------------------------------------------------------
