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
PDI      PDI 'PHOSPHORIC ACID MONO-(3-HYDROXY-PROP' non-polymer        16   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PDI
#
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
 PDI           O2P    O    OP       -0.666      0.000    0.000    0.000
 PDI           P      P    P         0.000     -1.235   -0.508   -0.712
 PDI           O3P    O    OP       -0.666     -1.151   -0.158   -2.182
 PDI           O1P    O    OP       -0.666     -1.326   -2.010   -0.557
 PDI           OA     O    O2        0.000     -2.544    0.177   -0.071
 PDI           CA     C    CH2       0.000     -2.567   -0.189    1.309
 PDI           HA1    H    H         0.000     -1.660    0.175    1.796
 PDI           HA2    H    H         0.000     -2.615   -1.276    1.395
 PDI           CB     C    CH2       0.000     -3.793    0.432    1.980
 PDI           HB1    H    H         0.000     -4.698    0.067    1.491
 PDI           HB2    H    H         0.000     -3.744    1.519    1.891
 PDI           CG     C    CH2       0.000     -3.818    0.041    3.459
 PDI           HG1    H    H         0.000     -2.911    0.405    3.947
 PDI           HG2    H    H         0.000     -3.866   -1.047    3.547
 PDI           OG     O    OH1       0.000     -4.963    0.621    4.087
 PDI           HGT    H    H         0.000     -4.978    0.372    5.021
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
 PDI      O2P    n/a    P      START
 PDI      P      O2P    OA     .
 PDI      O3P    P      .      .
 PDI      O1P    P      .      .
 PDI      OA     P      CA     .
 PDI      CA     OA     CB     .
 PDI      HA1    CA     .      .
 PDI      HA2    CA     .      .
 PDI      CB     CA     CG     .
 PDI      HB1    CB     .      .
 PDI      HB2    CB     .      .
 PDI      CG     CB     OG     .
 PDI      HG1    CG     .      .
 PDI      HG2    CG     .      .
 PDI      OG     CG     HGT    .
 PDI      HGT    OG     .      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
 PDI      O3P    P         deloc       1.510    0.020
 PDI      O1P    P         deloc       1.510    0.020
 PDI      P      O2P       deloc       1.510    0.020
 PDI      OA     P         single      1.610    0.020
 PDI      CA     OA        single      1.426    0.020
 PDI      CB     CA        single      1.524    0.020
 PDI      HA1    CA        single      1.092    0.020
 PDI      HA2    CA        single      1.092    0.020
 PDI      CG     CB        single      1.524    0.020
 PDI      HB1    CB        single      1.092    0.020
 PDI      HB2    CB        single      1.092    0.020
 PDI      OG     CG        single      1.432    0.020
 PDI      HG1    CG        single      1.092    0.020
 PDI      HG2    CG        single      1.092    0.020
 PDI      HGT    OG        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
 PDI      O2P    P      O3P     119.900    3.000
 PDI      O2P    P      O1P     119.900    3.000
 PDI      O2P    P      OA      108.200    3.000
 PDI      O3P    P      O1P     119.900    3.000
 PDI      O3P    P      OA      108.200    3.000
 PDI      O1P    P      OA      108.200    3.000
 PDI      P      OA     CA      120.500    3.000
 PDI      OA     CA     HA1     109.470    3.000
 PDI      OA     CA     HA2     109.470    3.000
 PDI      OA     CA     CB      109.470    3.000
 PDI      HA1    CA     HA2     107.900    3.000
 PDI      HA1    CA     CB      109.470    3.000
 PDI      HA2    CA     CB      109.470    3.000
 PDI      CA     CB     HB1     109.470    3.000
 PDI      CA     CB     HB2     109.470    3.000
 PDI      CA     CB     CG      111.000    3.000
 PDI      HB1    CB     HB2     107.900    3.000
 PDI      HB1    CB     CG      109.470    3.000
 PDI      HB2    CB     CG      109.470    3.000
 PDI      CB     CG     HG1     109.470    3.000
 PDI      CB     CG     HG2     109.470    3.000
 PDI      CB     CG     OG      109.470    3.000
 PDI      HG1    CG     HG2     107.900    3.000
 PDI      HG1    CG     OG      109.470    3.000
 PDI      HG2    CG     OG      109.470    3.000
 PDI      CG     OG     HGT     109.470    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
 PDI      var_1    O2P    P      OA     CA       -59.940   20.000   1
 PDI      var_2    P      OA     CA     CB      -179.986   20.000   1
 PDI      var_3    OA     CA     CB     CG      -179.979   20.000   3
 PDI      var_4    CA     CB     CG     OG       179.987   20.000   3
 PDI      var_5    CB     CG     OG     HGT      179.956   20.000   1
# ------------------------------------------------------
