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
PR3      PR3 'S,S-PROPYLTHIOCYSTEINE              ' non-polymer        23  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PR3
#
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
 PR3           O      O    O         0.000      0.000    0.000    0.000
 PR3           C      C    C1        0.000     -1.081    0.241    0.480
 PR3           HC     H    H         0.000     -1.181    0.373    1.544
 PR3           CA     C    CH1       0.000     -2.291    0.355   -0.410
 PR3           HA     H    H         0.000     -2.727    1.359   -0.308
 PR3           N      N    NH2       0.000     -1.894    0.134   -1.807
 PR3           H2     H    H         0.000     -0.925   -0.047   -2.041
 PR3           H      H    H         0.000     -2.587    0.162   -2.546
 PR3           CB     C    CH2       0.000     -3.327   -0.694   -0.002
 PR3           HB2    H    H         0.000     -2.902   -1.692   -0.129
 PR3           HB3    H    H         0.000     -4.213   -0.594   -0.633
 PR3           SG     S    S2        0.000     -3.786   -0.445    1.733
 PR3           SD     S    S2        0.000     -4.994    1.199    1.551
 PR3           CE     C    CH2       0.000     -6.596    0.388    1.300
 PR3           HE2    H    H         0.000     -6.553   -0.232    0.402
 PR3           HE3    H    H         0.000     -7.372    1.147    1.180
 PR3           CZ     C    CH2       0.000     -6.920   -0.488    2.510
 PR3           HZ2    H    H         0.000     -6.962    0.134    3.407
 PR3           HZ3    H    H         0.000     -6.142   -1.244    2.629
 PR3           CH     C    CH3       0.000     -8.271   -1.173    2.298
 PR3           HH3    H    H         0.000     -9.029   -0.440    2.182
 PR3           HH2    H    H         0.000     -8.233   -1.777    1.428
 PR3           HH1    H    H         0.000     -8.498   -1.780    3.137
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
 PR3      O      n/a    C      START
 PR3      C      O      CA     .
 PR3      HC     C      .      .
 PR3      CA     C      CB     .
 PR3      HA     CA     .      .
 PR3      N      CA     H      .
 PR3      H2     N      .      .
 PR3      H      N      .      .
 PR3      CB     CA     SG     .
 PR3      HB2    CB     .      .
 PR3      HB3    CB     .      .
 PR3      SG     CB     SD     .
 PR3      SD     SG     CE     .
 PR3      CE     SD     CZ     .
 PR3      HE2    CE     .      .
 PR3      HE3    CE     .      .
 PR3      CZ     CE     CH     .
 PR3      HZ2    CZ     .      .
 PR3      HZ3    CZ     .      .
 PR3      CH     CZ     HH1    .
 PR3      HH3    CH     .      .
 PR3      HH2    CH     .      .
 PR3      HH1    CH     .      END
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
 PR3      N      CA        single      1.450    0.020
 PR3      H      N         single      1.010    0.020
 PR3      H2     N         single      1.010    0.020
 PR3      CA     C         single      1.510    0.020
 PR3      CB     CA        single      1.524    0.020
 PR3      HA     CA        single      1.099    0.020
 PR3      C      O         double      1.220    0.020
 PR3      HC     C         single      1.077    0.020
 PR3      SG     CB        single      1.762    0.020
 PR3      HB2    CB        single      1.092    0.020
 PR3      HB3    CB        single      1.092    0.020
 PR3      SD     SG        single      2.000    0.020
 PR3      CE     SD        single      1.762    0.020
 PR3      CZ     CE        single      1.524    0.020
 PR3      HE2    CE        single      1.092    0.020
 PR3      HE3    CE        single      1.092    0.020
 PR3      CH     CZ        single      1.513    0.020
 PR3      HZ2    CZ        single      1.092    0.020
 PR3      HZ3    CZ        single      1.092    0.020
 PR3      HH1    CH        single      1.059    0.020
 PR3      HH2    CH        single      1.059    0.020
 PR3      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
 PR3      O      C      HC      123.000    3.000
 PR3      O      C      CA      120.500    3.000
 PR3      HC     C      CA      120.000    3.000
 PR3      C      CA     HA      108.810    3.000
 PR3      C      CA     N       109.470    3.000
 PR3      C      CA     CB      109.470    3.000
 PR3      HA     CA     N       109.470    3.000
 PR3      HA     CA     CB      108.340    3.000
 PR3      N      CA     CB      109.470    3.000
 PR3      CA     N      H2      120.000    3.000
 PR3      CA     N      H       120.000    3.000
 PR3      H2     N      H       120.000    3.000
 PR3      CA     CB     HB2     109.470    3.000
 PR3      CA     CB     HB3     109.470    3.000
 PR3      CA     CB     SG      109.500    3.000
 PR3      HB2    CB     HB3     107.900    3.000
 PR3      HB2    CB     SG      109.500    3.000
 PR3      HB3    CB     SG      109.500    3.000
 PR3      CB     SG     SD      100.020    3.000
 PR3      SG     SD     CE      100.031    3.000
 PR3      SD     CE     HE2     109.500    3.000
 PR3      SD     CE     HE3     109.500    3.000
 PR3      SD     CE     CZ      109.500    3.000
 PR3      HE2    CE     HE3     107.900    3.000
 PR3      HE2    CE     CZ      109.470    3.000
 PR3      HE3    CE     CZ      109.470    3.000
 PR3      CE     CZ     HZ2     109.470    3.000
 PR3      CE     CZ     HZ3     109.470    3.000
 PR3      CE     CZ     CH      111.000    3.000
 PR3      HZ2    CZ     HZ3     107.900    3.000
 PR3      HZ2    CZ     CH      109.470    3.000
 PR3      HZ3    CZ     CH      109.470    3.000
 PR3      CZ     CH     HH3     109.470    3.000
 PR3      CZ     CH     HH2     109.470    3.000
 PR3      CZ     CH     HH1     109.470    3.000
 PR3      HH3    CH     HH2     109.470    3.000
 PR3      HH3    CH     HH1     109.470    3.000
 PR3      HH2    CH     HH1     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
 PR3      var_1    O      C      CA     CB       120.061   20.000   1
 PR3      var_2    C      CA     N      H        179.141   20.000   1
 PR3      var_3    C      CA     CB     SG        58.597   20.000   3
 PR3      var_4    CA     CB     SG     SD        75.453   20.000   1
 PR3      var_5    CB     SG     SD     CE        89.992   20.000   1
 PR3      var_6    SG     SD     CE     CZ        60.022   20.000   1
 PR3      var_7    SD     CE     CZ     CH      -179.967   20.000   3
 PR3      var_8    CE     CZ     CH     HH1     -179.985   20.000   3
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
 PR3      chir_01  CA     N      C      CB        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
 PR3      plan-1    N         0.020
 PR3      plan-1    CA        0.020
 PR3      plan-1    H         0.020
 PR3      plan-1    H2        0.020
 PR3      plan-2    C         0.020
 PR3      plan-2    CA        0.020
 PR3      plan-2    O         0.020
 PR3      plan-2    HC        0.020
# ------------------------------------------------------
