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
PPI      PPI 'PROPANOIC ACID                      ' non-polymer        10   5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PPI
#
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
 PPI           O2     O    OC       -0.500      0.000    0.000    0.000
 PPI           C1     C    C         0.000     -1.191    0.000    0.383
 PPI           O1     O    OC       -0.500     -2.117    0.000   -0.458
 PPI           C2     C    CH2       0.000     -1.510    0.000    1.853
 PPI           H21    H    H         0.000     -1.083    0.891    2.318
 PPI           H22    H    H         0.000     -1.083   -0.891    2.318
 PPI           C3     C    CH3       0.000     -3.027    0.000    2.047
 PPI           H33    H    H         0.000     -3.444    0.865    1.597
 PPI           H32    H    H         0.000     -3.444   -0.865    1.597
 PPI           H31    H    H         0.000     -3.255    0.000    3.083
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
 PPI      O2     n/a    C1     START
 PPI      C1     O2     C2     .
 PPI      O1     C1     .      .
 PPI      C2     C1     C3     .
 PPI      H21    C2     .      .
 PPI      H22    C2     .      .
 PPI      C3     C2     H31    .
 PPI      H33    C3     .      .
 PPI      H32    C3     .      .
 PPI      H31    C3     .      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
 PPI      C2     C1        single      1.510    0.020
 PPI      O1     C1        deloc       1.250    0.020
 PPI      C1     O2        deloc       1.250    0.020
 PPI      C3     C2        single      1.513    0.020
 PPI      H21    C2        single      1.092    0.020
 PPI      H22    C2        single      1.092    0.020
 PPI      H31    C3        single      1.059    0.020
 PPI      H32    C3        single      1.059    0.020
 PPI      H33    C3        single      1.059    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
 PPI      O2     C1     O1      123.000    3.000
 PPI      O2     C1     C2      118.500    3.000
 PPI      O1     C1     C2      118.500    3.000
 PPI      C1     C2     H21     109.470    3.000
 PPI      C1     C2     H22     109.470    3.000
 PPI      C1     C2     C3      109.500    3.000
 PPI      H21    C2     H22     107.900    3.000
 PPI      H21    C2     C3      109.470    3.000
 PPI      H22    C2     C3      109.470    3.000
 PPI      C2     C3     H33     109.470    3.000
 PPI      C2     C3     H32     109.470    3.000
 PPI      C2     C3     H31     109.470    3.000
 PPI      H33    C3     H32     109.470    3.000
 PPI      H33    C3     H31     109.470    3.000
 PPI      H32    C3     H31     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
 PPI      var_1    O2     C1     C2     C3       180.000   20.000   3
 PPI      var_2    C1     C2     C3     H31      180.000   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
 PPI      plan-1    C1        0.020
 PPI      plan-1    C2        0.000
 PPI      plan-1    O1        0.000
 PPI      plan-1    O2        0.000
# ------------------------------------------------------
