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
MPP      MPP '3-(3,4-DIMETHOXYPHENYL)PROPIONIC ACI' non-polymer        28  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MPP
#
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
 MPP           OT2    O    OC       -0.500      0.000    0.000    0.000
 MPP           C      C    C         0.000     -0.998    0.731    0.186
 MPP           OT1    O    OC       -0.500     -0.906    1.968    0.025
 MPP           CA     C    CH2       0.000     -2.311    0.121    0.603
 MPP           HA1    H    H         0.000     -2.184   -0.400    1.554
 MPP           HA2    H    H         0.000     -2.640   -0.588   -0.159
 MPP           CB     C    CH2       0.000     -3.359    1.224    0.761
 MPP           HB1    H    H         0.000     -3.485    1.744   -0.191
 MPP           HB2    H    H         0.000     -3.027    1.933    1.522
 MPP           CG     C    CR6       0.000     -4.672    0.614    1.179
 MPP           CD2    C    CR16      0.000     -4.966    0.462    2.521
 MPP           HD2    H    H         0.000     -4.251    0.781    3.270
 MPP           CE2    C    CR16      0.000     -6.169   -0.097    2.909
 MPP           HE2    H    H         0.000     -6.397   -0.215    3.961
 MPP           CZ     C    CR6       0.000     -7.083   -0.506    1.951
 MPP           OZA    O    O2        0.000     -8.268   -1.056    2.332
 MPP           CZA    C    CH3       0.000     -8.274   -1.077    3.760
 MPP           HZA3   H    H         0.000     -7.460   -1.658    4.109
 MPP           HZA2   H    H         0.000     -8.184   -0.088    4.129
 MPP           HZA1   H    H         0.000     -9.182   -1.500    4.104
 MPP           CE1    C    CR6       0.000     -6.785   -0.358    0.601
 MPP           CD1    C    CR16      0.000     -5.579    0.208    0.219
 MPP           HD1    H    H         0.000     -5.347    0.332   -0.831
 MPP           OEA    O    O2        0.000     -7.679   -0.758   -0.342
 MPP           CEA    C    CH3       0.000     -7.096   -0.466   -1.614
 MPP           HEA3   H    H         0.000     -6.913    0.575   -1.689
 MPP           HEA2   H    H         0.000     -6.182   -0.993   -1.714
 MPP           HEA1   H    H         0.000     -7.760   -0.763   -2.384
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
 MPP      OT2    n/a    C      START
 MPP      C      OT2    CA     .
 MPP      OT1    C      .      .
 MPP      CA     C      CB     .
 MPP      HA1    CA     .      .
 MPP      HA2    CA     .      .
 MPP      CB     CA     CG     .
 MPP      HB1    CB     .      .
 MPP      HB2    CB     .      .
 MPP      CG     CB     CD2    .
 MPP      CD2    CG     CE2    .
 MPP      HD2    CD2    .      .
 MPP      CE2    CD2    CZ     .
 MPP      HE2    CE2    .      .
 MPP      CZ     CE2    CE1    .
 MPP      OZA    CZ     CZA    .
 MPP      CZA    OZA    HZA1   .
 MPP      HZA3   CZA    .      .
 MPP      HZA2   CZA    .      .
 MPP      HZA1   CZA    .      .
 MPP      CE1    CZ     OEA    .
 MPP      CD1    CE1    HD1    .
 MPP      HD1    CD1    .      .
 MPP      OEA    CE1    CEA    .
 MPP      CEA    OEA    HEA1   .
 MPP      HEA3   CEA    .      .
 MPP      HEA2   CEA    .      .
 MPP      HEA1   CEA    .      END
 MPP      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
 MPP      CA     C         single      1.510    0.020
 MPP      CB     CA        single      1.524    0.020
 MPP      HA1    CA        single      1.092    0.020
 MPP      HA2    CA        single      1.092    0.020
 MPP      OT1    C         deloc       1.250    0.020
 MPP      C      OT2       deloc       1.250    0.020
 MPP      CG     CB        single      1.511    0.020
 MPP      HB1    CB        single      1.092    0.020
 MPP      HB2    CB        single      1.092    0.020
 MPP      CG     CD1       double      1.390    0.020
 MPP      CD2    CG        single      1.390    0.020
 MPP      CD1    CE1       single      1.390    0.020
 MPP      HD1    CD1       single      1.083    0.020
 MPP      CE2    CD2       double      1.390    0.020
 MPP      HD2    CD2       single      1.083    0.020
 MPP      OEA    CE1       single      1.370    0.020
 MPP      CE1    CZ        double      1.487    0.020
 MPP      CEA    OEA       single      1.426    0.020
 MPP      HEA1   CEA       single      1.059    0.020
 MPP      HEA2   CEA       single      1.059    0.020
 MPP      HEA3   CEA       single      1.059    0.020
 MPP      CZ     CE2       single      1.390    0.020
 MPP      HE2    CE2       single      1.083    0.020
 MPP      OZA    CZ        single      1.370    0.020
 MPP      CZA    OZA       single      1.426    0.020
 MPP      HZA1   CZA       single      1.059    0.020
 MPP      HZA2   CZA       single      1.059    0.020
 MPP      HZA3   CZA       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
 MPP      OT2    C      OT1     123.000    3.000
 MPP      OT2    C      CA      118.500    3.000
 MPP      OT1    C      CA      118.500    3.000
 MPP      C      CA     HA1     109.470    3.000
 MPP      C      CA     HA2     109.470    3.000
 MPP      C      CA     CB      109.470    3.000
 MPP      HA1    CA     HA2     107.900    3.000
 MPP      HA1    CA     CB      109.470    3.000
 MPP      HA2    CA     CB      109.470    3.000
 MPP      CA     CB     HB1     109.470    3.000
 MPP      CA     CB     HB2     109.470    3.000
 MPP      CA     CB     CG      109.470    3.000
 MPP      HB1    CB     HB2     107.900    3.000
 MPP      HB1    CB     CG      109.470    3.000
 MPP      HB2    CB     CG      109.470    3.000
 MPP      CB     CG     CD2     120.000    3.000
 MPP      CB     CG     CD1     120.000    3.000
 MPP      CD2    CG     CD1     120.000    3.000
 MPP      CG     CD2    HD2     120.000    3.000
 MPP      CG     CD2    CE2     120.000    3.000
 MPP      HD2    CD2    CE2     120.000    3.000
 MPP      CD2    CE2    HE2     120.000    3.000
 MPP      CD2    CE2    CZ      120.000    3.000
 MPP      HE2    CE2    CZ      120.000    3.000
 MPP      CE2    CZ     OZA     120.000    3.000
 MPP      CE2    CZ     CE1     120.000    3.000
 MPP      OZA    CZ     CE1     120.000    3.000
 MPP      CZ     OZA    CZA     120.000    3.000
 MPP      OZA    CZA    HZA3    109.470    3.000
 MPP      OZA    CZA    HZA2    109.470    3.000
 MPP      OZA    CZA    HZA1    109.470    3.000
 MPP      HZA3   CZA    HZA2    109.470    3.000
 MPP      HZA3   CZA    HZA1    109.470    3.000
 MPP      HZA2   CZA    HZA1    109.470    3.000
 MPP      CZ     CE1    CD1     120.000    3.000
 MPP      CZ     CE1    OEA     120.000    3.000
 MPP      CD1    CE1    OEA     120.000    3.000
 MPP      CE1    CD1    HD1     120.000    3.000
 MPP      CE1    CD1    CG      120.000    3.000
 MPP      HD1    CD1    CG      120.000    3.000
 MPP      CE1    OEA    CEA     120.000    3.000
 MPP      OEA    CEA    HEA3    109.470    3.000
 MPP      OEA    CEA    HEA2    109.470    3.000
 MPP      OEA    CEA    HEA1    109.470    3.000
 MPP      HEA3   CEA    HEA2    109.470    3.000
 MPP      HEA3   CEA    HEA1    109.470    3.000
 MPP      HEA2   CEA    HEA1    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
 MPP      var_1    OT2    C      CA     CB      -179.987   20.000   3
 MPP      var_2    C      CA     CB     CG      -179.960   20.000   3
 MPP      var_3    CA     CB     CG     CD2       89.972   20.000   2
 MPP      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 MPP      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 MPP      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 MPP      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 MPP      var_4    CE2    CZ     OZA    CZA       -0.018   20.000   1
 MPP      var_5    CZ     OZA    CZA    HZA1    -179.969   20.000   1
 MPP      CONST_5  CE2    CZ     CE1    OEA      180.000    0.000   0
 MPP      CONST_6  CZ     CE1    CD1    CG         0.000    0.000   0
 MPP      var_6    CZ     CE1    OEA    CEA      179.416   20.000   1
 MPP      var_7    CE1    OEA    CEA    HEA1     179.922   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
 MPP      plan-1    C         0.020
 MPP      plan-1    CA        0.020
 MPP      plan-1    OT1       0.020
 MPP      plan-1    OT2       0.020
 MPP      plan-2    CG        0.020
 MPP      plan-2    CB        0.020
 MPP      plan-2    CD1       0.020
 MPP      plan-2    CD2       0.020
 MPP      plan-2    CE1       0.020
 MPP      plan-2    CE2       0.020
 MPP      plan-2    CZ        0.020
 MPP      plan-2    HD1       0.020
 MPP      plan-2    HD2       0.020
 MPP      plan-2    OEA       0.020
 MPP      plan-2    HE2       0.020
 MPP      plan-2    OZA       0.020
# ------------------------------------------------------
