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
PPT      PPT '3-(P-TOLYL)PROPIONIC ACID           ' non-polymer        23  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PPT
#
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
 PPT           OT2    O    OC       -0.500      0.000    0.000    0.000
 PPT           C      C    C         0.000     -1.029    0.682    0.202
 PPT           OT1    O    OC       -0.500     -0.980    1.929    0.119
 PPT           CA     C    CH2       0.000     -2.329    0.000    0.546
 PPT           HA1    H    H         0.000     -2.206   -0.574    1.467
 PPT           HA2    H    H         0.000     -2.612   -0.673   -0.266
 PPT           CB     C    CH2       0.000     -3.421    1.054    0.741
 PPT           HB1    H    H         0.000     -3.541    1.627   -0.181
 PPT           HB2    H    H         0.000     -3.136    1.727    1.552
 PPT           CG     C    CR6       0.000     -4.719    0.372    1.084
 PPT           CD2    C    CR16      0.000     -5.588   -0.007    0.078
 PPT           HD2    H    H         0.000     -5.336    0.187   -0.957
 PPT           CE2    C    CR16      0.000     -6.779   -0.634    0.393
 PPT           HE2    H    H         0.000     -7.457   -0.936   -0.395
 PPT           CZ     C    CR6       0.000     -7.105   -0.875    1.715
 PPT           CH     C    CH3       0.000     -8.405   -1.556    2.059
 PPT           HH3    H    H         0.000     -8.681   -2.209    1.271
 PPT           HH2    H    H         0.000     -8.287   -2.112    2.952
 PPT           HH1    H    H         0.000     -9.161   -0.827    2.193
 PPT           CE1    C    CR16      0.000     -6.236   -0.497    2.721
 PPT           HE1    H    H         0.000     -6.490   -0.689    3.756
 PPT           CD1    C    CR16      0.000     -5.043    0.126    2.406
 PPT           HD1    H    H         0.000     -4.362    0.421    3.194
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
 PPT      OT2    n/a    C      START
 PPT      C      OT2    CA     .
 PPT      OT1    C      .      .
 PPT      CA     C      CB     .
 PPT      HA1    CA     .      .
 PPT      HA2    CA     .      .
 PPT      CB     CA     CG     .
 PPT      HB1    CB     .      .
 PPT      HB2    CB     .      .
 PPT      CG     CB     CD2    .
 PPT      CD2    CG     CE2    .
 PPT      HD2    CD2    .      .
 PPT      CE2    CD2    CZ     .
 PPT      HE2    CE2    .      .
 PPT      CZ     CE2    CE1    .
 PPT      CH     CZ     HH1    .
 PPT      HH3    CH     .      .
 PPT      HH2    CH     .      .
 PPT      HH1    CH     .      .
 PPT      CE1    CZ     CD1    .
 PPT      HE1    CE1    .      .
 PPT      CD1    CE1    HD1    .
 PPT      HD1    CD1    .      END
 PPT      CG     CD1    .    ADD
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
 PPT      CA     C         single      1.510    0.020
 PPT      CB     CA        single      1.524    0.020
 PPT      HA1    CA        single      1.092    0.020
 PPT      HA2    CA        single      1.092    0.020
 PPT      OT1    C         deloc       1.250    0.020
 PPT      C      OT2       deloc       1.250    0.020
 PPT      CG     CB        single      1.511    0.020
 PPT      HB1    CB        single      1.092    0.020
 PPT      HB2    CB        single      1.092    0.020
 PPT      CG     CD1       double      1.390    0.020
 PPT      CD2    CG        single      1.390    0.020
 PPT      CD1    CE1       single      1.390    0.020
 PPT      HD1    CD1       single      1.083    0.020
 PPT      CE2    CD2       double      1.390    0.020
 PPT      HD2    CD2       single      1.083    0.020
 PPT      CE1    CZ        double      1.390    0.020
 PPT      HE1    CE1       single      1.083    0.020
 PPT      CZ     CE2       single      1.390    0.020
 PPT      HE2    CE2       single      1.083    0.020
 PPT      CH     CZ        single      1.506    0.020
 PPT      HH1    CH        single      1.059    0.020
 PPT      HH2    CH        single      1.059    0.020
 PPT      HH3    CH        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
 PPT      OT2    C      OT1     123.000    3.000
 PPT      OT2    C      CA      118.500    3.000
 PPT      OT1    C      CA      118.500    3.000
 PPT      C      CA     HA1     109.470    3.000
 PPT      C      CA     HA2     109.470    3.000
 PPT      C      CA     CB      109.470    3.000
 PPT      HA1    CA     HA2     107.900    3.000
 PPT      HA1    CA     CB      109.470    3.000
 PPT      HA2    CA     CB      109.470    3.000
 PPT      CA     CB     HB1     109.470    3.000
 PPT      CA     CB     HB2     109.470    3.000
 PPT      CA     CB     CG      109.470    3.000
 PPT      HB1    CB     HB2     107.900    3.000
 PPT      HB1    CB     CG      109.470    3.000
 PPT      HB2    CB     CG      109.470    3.000
 PPT      CB     CG     CD2     120.000    3.000
 PPT      CB     CG     CD1     120.000    3.000
 PPT      CD2    CG     CD1     120.000    3.000
 PPT      CG     CD2    HD2     120.000    3.000
 PPT      CG     CD2    CE2     120.000    3.000
 PPT      HD2    CD2    CE2     120.000    3.000
 PPT      CD2    CE2    HE2     120.000    3.000
 PPT      CD2    CE2    CZ      120.000    3.000
 PPT      HE2    CE2    CZ      120.000    3.000
 PPT      CE2    CZ     CH      120.000    3.000
 PPT      CE2    CZ     CE1     120.000    3.000
 PPT      CH     CZ     CE1     120.000    3.000
 PPT      CZ     CH     HH3     109.470    3.000
 PPT      CZ     CH     HH2     109.470    3.000
 PPT      CZ     CH     HH1     109.470    3.000
 PPT      HH3    CH     HH2     109.470    3.000
 PPT      HH3    CH     HH1     109.470    3.000
 PPT      HH2    CH     HH1     109.470    3.000
 PPT      CZ     CE1    HE1     120.000    3.000
 PPT      CZ     CE1    CD1     120.000    3.000
 PPT      HE1    CE1    CD1     120.000    3.000
 PPT      CE1    CD1    HD1     120.000    3.000
 PPT      CE1    CD1    CG      120.000    3.000
 PPT      HD1    CD1    CG      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
 PPT      var_1    OT2    C      CA     CB      -179.963   20.000   3
 PPT      var_2    C      CA     CB     CG       180.000   20.000   3
 PPT      var_3    CA     CB     CG     CD2      -90.041   20.000   2
 PPT      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 PPT      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 PPT      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 PPT      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 PPT      var_4    CE2    CZ     CH     HH1      -90.190   20.000   1
 PPT      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 PPT      CONST_6  CZ     CE1    CD1    CG         0.000    0.000   0
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
 PPT      plan-1    C         0.020
 PPT      plan-1    CA        0.020
 PPT      plan-1    OT1       0.020
 PPT      plan-1    OT2       0.020
 PPT      plan-2    CG        0.020
 PPT      plan-2    CB        0.020
 PPT      plan-2    CD1       0.020
 PPT      plan-2    CD2       0.020
 PPT      plan-2    CE1       0.020
 PPT      plan-2    CE2       0.020
 PPT      plan-2    CZ        0.020
 PPT      plan-2    HD1       0.020
 PPT      plan-2    HD2       0.020
 PPT      plan-2    HE1       0.020
 PPT      plan-2    HE2       0.020
 PPT      plan-2    CH        0.020
# ------------------------------------------------------
