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
CPM      CPM 'S-(2-CARBOXY-3-PHENYLPROPYL)THIODIIM' non-polymer        31  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CPM
#
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
 CPM           OXT    O    OC       -0.500      0.000    0.000    0.000
 CPM           C      C    C         0.000     -1.130   -0.268   -0.464
 CPM           O      O    OC       -0.500     -1.254   -1.162   -1.331
 CPM           CA     C    CH1       0.000     -2.342    0.485    0.020
 CPM           HA     H    H         0.000     -2.031    1.461    0.419
 CPM           CA1    C    CH2       0.000     -3.310    0.696   -1.145
 CPM           HA11   H    H         0.000     -3.702   -0.270   -1.470
 CPM           HA12   H    H         0.000     -2.782    1.171   -1.974
 CPM           S      S    ST        0.000     -4.679    1.757   -0.610
 CPM           CM     C    CH3       0.000     -5.695    2.204   -2.045
 CPM           HM3    H    H         0.000     -5.119    2.732   -2.776
 CPM           HM2    H    H         0.000     -6.102    1.334   -2.516
 CPM           HM1    H    H         0.000     -6.512    2.833   -1.758
 CPM           N2     N    N         0.000     -5.517    1.025    0.386
 CPM           HN2    H    H         0.000     -5.937    0.212    0.137
 CPM           N1     N    N         0.000     -4.131    2.997    0.017
 CPM           HN1    H    H         0.000     -3.553    3.560   -0.484
 CPM           CB     C    CH2       0.000     -3.035   -0.319    1.120
 CPM           HB1    H    H         0.000     -3.344   -1.288    0.723
 CPM           HB2    H    H         0.000     -3.915    0.226    1.470
 CPM           CG     C    CR6       0.000     -2.081   -0.525    2.269
 CPM           CD2    C    CR16      0.000     -1.266   -1.641    2.297
 CPM           HD2    H    H         0.000     -1.316   -2.368    1.496
 CPM           CE2    C    CR16      0.000     -0.387   -1.829    3.347
 CPM           HE2    H    H         0.000      0.258   -2.698    3.364
 CPM           CZ     C    CR16      0.000     -0.332   -0.907    4.374
 CPM           HZ     H    H         0.000      0.354   -1.057    5.199
 CPM           CE1    C    CR16      0.000     -1.152    0.205    4.349
 CPM           HE1    H    H         0.000     -1.109    0.928    5.155
 CPM           CD1    C    CR16      0.000     -2.027    0.395    3.297
 CPM           HD1    H    H         0.000     -2.670    1.266    3.278
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
 CPM      OXT    n/a    C      START
 CPM      C      OXT    CA     .
 CPM      O      C      .      .
 CPM      CA     C      CB     .
 CPM      HA     CA     .      .
 CPM      CA1    CA     S      .
 CPM      HA11   CA1    .      .
 CPM      HA12   CA1    .      .
 CPM      S      CA1    N1     .
 CPM      CM     S      HM1    .
 CPM      HM3    CM     .      .
 CPM      HM2    CM     .      .
 CPM      HM1    CM     .      .
 CPM      N2     S      HN2    .
 CPM      HN2    N2     .      .
 CPM      N1     S      HN1    .
 CPM      HN1    N1     .      .
 CPM      CB     CA     CG     .
 CPM      HB1    CB     .      .
 CPM      HB2    CB     .      .
 CPM      CG     CB     CD2    .
 CPM      CD2    CG     CE2    .
 CPM      HD2    CD2    .      .
 CPM      CE2    CD2    CZ     .
 CPM      HE2    CE2    .      .
 CPM      CZ     CE2    CE1    .
 CPM      HZ     CZ     .      .
 CPM      CE1    CZ     CD1    .
 CPM      HE1    CE1    .      .
 CPM      CD1    CE1    HD1    .
 CPM      HD1    CD1    .      END
 CPM      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
 CPM      CA1    CA        single      1.524    0.020
 CPM      S      CA1       single      1.662    0.020
 CPM      HA11   CA1       single      1.092    0.020
 CPM      HA12   CA1       single      1.092    0.020
 CPM      CA     C         single      1.500    0.020
 CPM      CB     CA        single      1.524    0.020
 CPM      HA     CA        single      1.099    0.020
 CPM      O      C         deloc       1.250    0.020
 CPM      C      OXT       deloc       1.250    0.020
 CPM      CG     CB        single      1.511    0.020
 CPM      HB1    CB        single      1.092    0.020
 CPM      HB2    CB        single      1.092    0.020
 CPM      CG     CD1       double      1.390    0.020
 CPM      CD2    CG        single      1.390    0.020
 CPM      CD1    CE1       single      1.390    0.020
 CPM      HD1    CD1       single      1.083    0.020
 CPM      CE2    CD2       double      1.390    0.020
 CPM      HD2    CD2       single      1.083    0.020
 CPM      CE1    CZ        double      1.390    0.020
 CPM      HE1    CE1       single      1.083    0.020
 CPM      CZ     CE2       single      1.390    0.020
 CPM      HE2    CE2       single      1.083    0.020
 CPM      HZ     CZ        single      1.083    0.020
 CPM      N1     S         double      1.520    0.020
 CPM      N2     S         double      1.520    0.020
 CPM      CM     S         single      1.662    0.020
 CPM      HN1    N1        single      0.954    0.020
 CPM      HN2    N2        single      0.954    0.020
 CPM      HM1    CM        single      1.059    0.020
 CPM      HM2    CM        single      1.059    0.020
 CPM      HM3    CM        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
 CPM      OXT    C      O       123.000    3.000
 CPM      OXT    C      CA      118.500    3.000
 CPM      O      C      CA      118.500    3.000
 CPM      C      CA     HA      108.810    3.000
 CPM      C      CA     CA1     109.470    3.000
 CPM      C      CA     CB      109.470    3.000
 CPM      HA     CA     CA1     108.340    3.000
 CPM      HA     CA     CB      108.340    3.000
 CPM      CA1    CA     CB      109.470    3.000
 CPM      CA     CA1    HA11    109.470    3.000
 CPM      CA     CA1    HA12    109.470    3.000
 CPM      CA     CA1    S       109.500    3.000
 CPM      HA11   CA1    HA12    107.900    3.000
 CPM      HA11   CA1    S       109.500    3.000
 CPM      HA12   CA1    S       109.500    3.000
 CPM      CA1    S      CM      109.500    3.000
 CPM      CA1    S      N2      109.500    3.000
 CPM      CA1    S      N1      109.500    3.000
 CPM      CM     S      N2      109.500    3.000
 CPM      CM     S      N1      109.500    3.000
 CPM      N2     S      N1      109.500    3.000
 CPM      S      CM     HM3     109.500    3.000
 CPM      S      CM     HM2     109.500    3.000
 CPM      S      CM     HM1     109.500    3.000
 CPM      HM3    CM     HM2     109.470    3.000
 CPM      HM3    CM     HM1     109.470    3.000
 CPM      HM2    CM     HM1     109.470    3.000
 CPM      S      N2     HN2     120.000    3.000
 CPM      S      N1     HN1     120.000    3.000
 CPM      CA     CB     HB1     109.470    3.000
 CPM      CA     CB     HB2     109.470    3.000
 CPM      CA     CB     CG      109.470    3.000
 CPM      HB1    CB     HB2     107.900    3.000
 CPM      HB1    CB     CG      109.470    3.000
 CPM      HB2    CB     CG      109.470    3.000
 CPM      CB     CG     CD2     120.000    3.000
 CPM      CB     CG     CD1     120.000    3.000
 CPM      CD2    CG     CD1     120.000    3.000
 CPM      CG     CD2    HD2     120.000    3.000
 CPM      CG     CD2    CE2     120.000    3.000
 CPM      HD2    CD2    CE2     120.000    3.000
 CPM      CD2    CE2    HE2     120.000    3.000
 CPM      CD2    CE2    CZ      120.000    3.000
 CPM      HE2    CE2    CZ      120.000    3.000
 CPM      CE2    CZ     HZ      120.000    3.000
 CPM      CE2    CZ     CE1     120.000    3.000
 CPM      HZ     CZ     CE1     120.000    3.000
 CPM      CZ     CE1    HE1     120.000    3.000
 CPM      CZ     CE1    CD1     120.000    3.000
 CPM      HE1    CE1    CD1     120.000    3.000
 CPM      CE1    CD1    HD1     120.000    3.000
 CPM      CE1    CD1    CG      120.000    3.000
 CPM      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
 CPM      var_1    OXT    C      CA     CB       -96.242   20.000   3
 CPM      var_2    C      CA     CA1    S       -173.801   20.000   3
 CPM      var_3    CA     CA1    S      N1        51.879   20.000   1
 CPM      var_4    CA1    S      CM     HM1     -179.957   20.000   1
 CPM      var_5    CA1    S      N2     HN2      -60.038   20.000   1
 CPM      var_6    CA1    S      N1     HN1       58.207   20.000   1
 CPM      var_7    C      CA     CB     CG        60.059   20.000   3
 CPM      var_8    CA     CB     CG     CD2      -90.351   20.000   2
 CPM      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 CPM      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 CPM      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 CPM      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 CPM      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 CPM      CONST_6  CZ     CE1    CD1    CG         0.000    0.000   0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 CPM      chir_01  CA     CA1    C      CB        positiv
 CPM      chir_02  S      CA1    N1     N2        positiv
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
 CPM      plan-1    C         0.020
 CPM      plan-1    CA        0.020
 CPM      plan-1    O         0.020
 CPM      plan-1    OXT       0.020
 CPM      plan-2    CG        0.020
 CPM      plan-2    CB        0.020
 CPM      plan-2    CD1       0.020
 CPM      plan-2    CD2       0.020
 CPM      plan-2    CE1       0.020
 CPM      plan-2    CE2       0.020
 CPM      plan-2    CZ        0.020
 CPM      plan-2    HD1       0.020
 CPM      plan-2    HD2       0.020
 CPM      plan-2    HE1       0.020
 CPM      plan-2    HE2       0.020
 CPM      plan-2    HZ        0.020
 CPM      plan-3    N1        0.020
 CPM      plan-3    S         0.020
 CPM      plan-3    HN1       0.020
 CPM      plan-4    N2        0.020
 CPM      plan-4    S         0.020
 CPM      plan-4    HN2       0.020
# ------------------------------------------------------
