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
PRS      PRS 'THIOPROLINE                         ' non-polymer        14   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PRS
#
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
 PRS           OXT    O    OC       -0.500      0.000    0.000    0.000
 PRS           C      C    C         0.000     -1.186    0.391    0.069
 PRS           O      O    OC       -0.500     -1.477    1.386    0.771
 PRS           CA     C    CH1       0.000     -2.267   -0.335   -0.689
 PRS           HA     H    H         0.000     -2.001   -1.398   -0.772
 PRS           N      N    NH1       0.000     -3.543   -0.209    0.037
 PRS           H      H    H         0.000     -3.642    0.152    0.975
 PRS           CB     C    CH2       0.000     -2.394    0.274   -2.110
 PRS           HB2    H    H         0.000     -1.810   -0.258   -2.864
 PRS           HB3    H    H         0.000     -2.152    1.339   -2.149
 PRS           SG     S    S2        0.000     -4.191    0.038   -2.440
 PRS           CD     C    CH2       0.000     -4.670   -0.692   -0.817
 PRS           HD2    H    H         0.000     -4.689   -1.784   -0.813
 PRS           HD3    H    H         0.000     -5.615   -0.312   -0.424
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
 PRS      OXT    n/a    C      START
 PRS      C      OXT    CA     .
 PRS      O      C      .      .
 PRS      CA     C      CB     .
 PRS      HA     CA     .      .
 PRS      N      CA     H      .
 PRS      H      N      .      .
 PRS      CB     CA     SG     .
 PRS      HB2    CB     .      .
 PRS      HB3    CB     .      .
 PRS      SG     CB     CD     .
 PRS      CD     SG     HD3    .
 PRS      HD2    CD     .      .
 PRS      HD3    CD     .      END
 PRS      N      CD     .    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
 PRS      N      CD        single      1.450    0.020
 PRS      N      CA        single      1.450    0.020
 PRS      H      N         single      1.010    0.020
 PRS      CD     SG        single      1.762    0.020
 PRS      HD3    CD        single      1.092    0.020
 PRS      HD2    CD        single      1.092    0.020
 PRS      CB     CA        single      1.524    0.020
 PRS      CA     C         single      1.500    0.020
 PRS      HA     CA        single      1.099    0.020
 PRS      SG     CB        single      1.762    0.020
 PRS      HB2    CB        single      1.092    0.020
 PRS      HB3    CB        single      1.092    0.020
 PRS      O      C         deloc       1.250    0.020
 PRS      C      OXT       deloc       1.250    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
 PRS      OXT    C      O       123.000    3.000
 PRS      OXT    C      CA      118.500    3.000
 PRS      O      C      CA      118.500    3.000
 PRS      C      CA     HA      108.810    3.000
 PRS      C      CA     N       111.600    3.000
 PRS      C      CA     CB      109.470    3.000
 PRS      HA     CA     N       108.550    3.000
 PRS      HA     CA     CB      108.340    3.000
 PRS      N      CA     CB      110.000    3.000
 PRS      CA     N      H       118.500    3.000
 PRS      CA     N      CD      120.000    3.000
 PRS      H      N      CD      118.500    3.000
 PRS      CA     CB     HB2     109.470    3.000
 PRS      CA     CB     HB3     109.470    3.000
 PRS      CA     CB     SG      109.500    3.000
 PRS      HB2    CB     HB3     107.900    3.000
 PRS      HB2    CB     SG      109.500    3.000
 PRS      HB3    CB     SG      109.500    3.000
 PRS      CB     SG     CD       98.404    3.000
 PRS      SG     CD     HD2     109.500    3.000
 PRS      SG     CD     HD3     109.500    3.000
 PRS      SG     CD     N       109.500    3.000
 PRS      HD2    CD     HD3     107.900    3.000
 PRS      HD2    CD     N       109.470    3.000
 PRS      HD3    CD     N       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
 PRS      var_1    OXT    C      CA     CB       -88.852   20.000   3
 PRS      var_2    C      CA     N      CD       180.000   20.000   3
 PRS      var_3    CA     N      CD     SG       -30.000   20.000   3
 PRS      var_4    C      CA     CB     SG      -150.000   20.000   3
 PRS      var_5    CA     CB     SG     CD         0.000   20.000   1
 PRS      var_6    CB     SG     CD     N         30.000   20.000   1
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
 PRS      chir_01  CA     N      CB     C         negativ
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
 PRS      plan-1    N         0.020
 PRS      plan-1    CD        0.020
 PRS      plan-1    CA        0.020
 PRS      plan-1    H         0.020
 PRS      plan-2    C         0.020
 PRS      plan-2    CA        0.020
 PRS      plan-2    O         0.020
 PRS      plan-2    OXT       0.020
# ------------------------------------------------------
