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
PG9      PG9 'D-PHENYLGLYCINE                     ' peptide            19  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PG9
#
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
 PG9           N      N    NH2       0.000      0.000    0.000    0.000
 PG9           HN1    H    H         0.000      0.196    0.558    0.823
 PG9           HN2    H    H         0.000      0.741   -0.176   -0.669
 PG9           CA     C    CH1       0.000     -1.345   -0.548   -0.221
 PG9           HA     H    H         0.000     -1.280   -1.636   -0.359
 PG9           CB     C    CR6       0.000     -1.946    0.079   -1.453
 PG9           CG2    C    CR16      0.000     -2.683   -0.693   -2.332
 PG9           HG2    H    H         0.000     -2.829   -1.748   -2.135
 PG9           CD2    C    CR16      0.000     -3.234   -0.118   -3.462
 PG9           HD2    H    H         0.000     -3.811   -0.722   -4.150
 PG9           CE     C    CR16      0.000     -3.048    1.229   -3.713
 PG9           HE     H    H         0.000     -3.480    1.679   -4.599
 PG9           CD1    C    CR16      0.000     -2.312    2.001   -2.834
 PG9           HD1    H    H         0.000     -2.165    3.056   -3.032
 PG9           CG1    C    CR16      0.000     -1.764    1.427   -1.702
 PG9           HG1    H    H         0.000     -1.193    2.033   -1.009
 PG9           C      C    C         0.000     -2.214   -0.243    0.972
 PG9           O      O    OC       -0.500     -1.897    0.677    1.757
 PG9           OXT    O    OC       -0.500     -3.252   -0.911    1.176
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
 PG9      N      n/a    CA     START
 PG9      HN1    N      .      .
 PG9      HN2    N      .      .
 PG9      CA     N      C      .
 PG9      HA     CA     .      .
 PG9      CB     CA     CG2    .
 PG9      CG2    CB     CD2    .
 PG9      HG2    CG2    .      .
 PG9      CD2    CG2    CE     .
 PG9      HD2    CD2    .      .
 PG9      CE     CD2    CD1    .
 PG9      HE     CE     .      .
 PG9      CD1    CE     CG1    .
 PG9      HD1    CD1    .      .
 PG9      CG1    CD1    HG1    .
 PG9      HG1    CG1    .      .
 PG9      C      CA     .      END
 PG9      O      C      .      .
 PG9      OXT    C      .      .
 PG9      CB     CG1    .    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
 PG9      CA     N         single      1.450    0.020
 PG9      CB     CA        single      1.480    0.020
 PG9      C      CA        single      1.500    0.020
 PG9      HA     CA        single      1.099    0.020
 PG9      CB     CG1       single      1.390    0.020
 PG9      CG2    CB        double      1.390    0.020
 PG9      CG1    CD1       double      1.390    0.020
 PG9      HG1    CG1       single      1.083    0.020
 PG9      CD1    CE        single      1.390    0.020
 PG9      HD1    CD1       single      1.083    0.020
 PG9      CE     CD2       double      1.390    0.020
 PG9      HE     CE        single      1.083    0.020
 PG9      CD2    CG2       single      1.390    0.020
 PG9      HD2    CD2       single      1.083    0.020
 PG9      HG2    CG2       single      1.083    0.020
 PG9      O      C         deloc       1.250    0.020
 PG9      OXT    C         deloc       1.250    0.020
 PG9      HN1    N         single      1.010    0.020
 PG9      HN2    N         single      1.010    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
 PG9      HN1    N      HN2     120.000    3.000
 PG9      HN1    N      CA      120.000    3.000
 PG9      HN2    N      CA      120.000    3.000
 PG9      N      CA     HA      109.470    3.000
 PG9      N      CA     CB      109.470    3.000
 PG9      N      CA     C       109.470    3.000
 PG9      HA     CA     CB      109.470    3.000
 PG9      HA     CA     C       108.810    3.000
 PG9      CB     CA     C       109.500    3.000
 PG9      CA     CB     CG2     120.000    3.000
 PG9      CA     CB     CG1     120.000    3.000
 PG9      CG2    CB     CG1     120.000    3.000
 PG9      CB     CG2    HG2     120.000    3.000
 PG9      CB     CG2    CD2     120.000    3.000
 PG9      HG2    CG2    CD2     120.000    3.000
 PG9      CG2    CD2    HD2     120.000    3.000
 PG9      CG2    CD2    CE      120.000    3.000
 PG9      HD2    CD2    CE      120.000    3.000
 PG9      CD2    CE     HE      120.000    3.000
 PG9      CD2    CE     CD1     120.000    3.000
 PG9      HE     CE     CD1     120.000    3.000
 PG9      CE     CD1    HD1     120.000    3.000
 PG9      CE     CD1    CG1     120.000    3.000
 PG9      HD1    CD1    CG1     120.000    3.000
 PG9      CD1    CG1    HG1     120.000    3.000
 PG9      CD1    CG1    CB      120.000    3.000
 PG9      HG1    CG1    CB      120.000    3.000
 PG9      CA     C      O       118.500    3.000
 PG9      CA     C      OXT     118.500    3.000
 PG9      O      C      OXT     123.000    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
 PG9      var_1    HN2    N      CA     C        175.000   20.000   1
 PG9      var_2    N      CA     CB     CG2      140.013   20.000   1
 PG9      CONST_1  CA     CB     CG1    CD1      180.000    0.000   0
 PG9      CONST_2  CA     CB     CG2    CD2      180.000    0.000   0
 PG9      CONST_3  CB     CG2    CD2    CE         0.000    0.000   0
 PG9      CONST_4  CG2    CD2    CE     CD1        0.000    0.000   0
 PG9      CONST_5  CD2    CE     CD1    CG1        0.000    0.000   0
 PG9      CONST_6  CE     CD1    CG1    CB         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
 PG9      chir_01  CA     N      CB     C         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
 PG9      plan-1    N         0.020
 PG9      plan-1    CA        0.020
 PG9      plan-1    HN1       0.020
 PG9      plan-1    HN2       0.020
 PG9      plan-2    CB        0.020
 PG9      plan-2    CA        0.020
 PG9      plan-2    CG1       0.020
 PG9      plan-2    CG2       0.020
 PG9      plan-2    CD1       0.020
 PG9      plan-2    CE        0.020
 PG9      plan-2    CD2       0.020
 PG9      plan-2    HG1       0.020
 PG9      plan-2    HD1       0.020
 PG9      plan-2    HE        0.020
 PG9      plan-2    HD2       0.020
 PG9      plan-2    HG2       0.020
 PG9      plan-3    C         0.020
 PG9      plan-3    CA        0.020
 PG9      plan-3    O         0.020
 PG9      plan-3    OXT       0.020
# ------------------------------------------------------
