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
0CS      0CS '3-[(S)-HYDROPEROXYSULFINYL]-L-ALANIN' peptide            16  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_0CS
#
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
 0CS           N      N    NH2       0.000      0.000    0.000    0.000
 0CS           HN1    H    H         0.000      0.181   -0.402    0.912
 0CS           HN2    H    H         0.000      0.331   -0.477   -0.830
 0CS           CA     C    CH1       0.000     -0.734    1.262   -0.118
 0CS           HA     H    H         0.000     -0.065    2.043   -0.507
 0CS           CB     C    CH2       0.000     -1.926    1.092   -1.056
 0CS           HB2    H    H         0.000     -2.572    0.311   -0.651
 0CS           HB3    H    H         0.000     -1.551    0.782   -2.034
 0CS           SG     S    S3        0.000     -2.874    2.639   -1.229
 0CS           OD1    O    O         0.000     -1.937    3.664   -1.785
 0CS           OD2    O    O2        0.000     -3.856    2.078   -2.374
 0CS           OD3    O    OH1       0.000     -4.800    3.103   -2.776
 0CS           HD3    H    H         0.000     -4.663    3.636   -3.589
 0CS           C      C    C         0.000     -1.180    1.627    1.284
 0CS           O      O    OC       -0.500     -1.511    0.819    2.180
 0CS           OXT    O    OC       -0.500     -1.203    2.869    1.433
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
 0CS      N      n/a    CA     START
 0CS      HN1    N      .      .
 0CS      HN2    N      .      .
 0CS      CA     N      C      .
 0CS      HA     CA     .      .
 0CS      CB     CA     SG     .
 0CS      HB2    CB     .      .
 0CS      HB3    CB     .      .
 0CS      SG     CB     OD2    .
 0CS      OD1    SG     .      .
 0CS      OD2    SG     OD3    .
 0CS      OD3    OD2    HD3    .
 0CS      HD3    OD3    .      .
 0CS      C      CA     .      END
 0CS      O      C      .      .
 0CS      OXT    C      .      .
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
 0CS      CA     N         single      1.450    0.020
 0CS      CB     CA        single      1.524    0.020
 0CS      C      CA        single      1.500    0.020
 0CS      HA     CA        single      1.099    0.020
 0CS      SG     CB        single      1.707    0.020
 0CS      HB2    CB        single      1.092    0.020
 0CS      HB3    CB        single      1.092    0.020
 0CS      O      C         deloc       1.250    0.020
 0CS      OXT    C         deloc       1.250    0.020
 0CS      OD1    SG        double      1.480    0.020
 0CS      OD2    SG        single      1.579    0.020
 0CS      OD3    OD2       single      1.369    0.020
 0CS      HD3    OD3       single      0.967    0.020
 0CS      HN1    N         single      1.010    0.020
 0CS      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
 0CS      HN1    N      HN2     120.000    3.000
 0CS      HN1    N      CA      120.000    3.000
 0CS      HN2    N      CA      120.000    3.000
 0CS      N      CA     HA      109.470    3.000
 0CS      N      CA     CB      109.470    3.000
 0CS      N      CA     C       109.470    3.000
 0CS      HA     CA     CB      108.340    3.000
 0CS      HA     CA     C       108.810    3.000
 0CS      CB     CA     C       109.470    3.000
 0CS      CA     CB     HB2     109.470    3.000
 0CS      CA     CB     HB3     109.470    3.000
 0CS      CA     CB     SG      109.500    3.000
 0CS      HB2    CB     HB3     107.900    3.000
 0CS      HB2    CB     SG      109.500    3.000
 0CS      HB3    CB     SG      109.500    3.000
 0CS      CB     SG     OD1     106.905    3.000
 0CS      CB     SG     OD2      95.095    3.000
 0CS      OD1    SG     OD2     110.886    3.000
 0CS      SG     OD2    OD3     120.000    3.000
 0CS      OD2    OD3    HD3     120.000    3.000
 0CS      CA     C      O       118.500    3.000
 0CS      CA     C      OXT     118.500    3.000
 0CS      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
 0CS      var_1    HN2    N      CA     C        175.000   20.000   1
 0CS      var_2    N      CA     CB     SG       179.800   20.000   3
 0CS      var_3    CA     CB     SG     OD2      173.642   20.000   1
 0CS      var_4    CB     SG     OD2    OD3      179.983   20.000   1
 0CS      var_5    SG     OD2    OD3    HD3       99.566   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
 0CS      chir_01  CA     N      CB     C         negativ
 0CS      chir_02  SG     CB     OD1    OD2       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
 0CS      plan-1    N         0.020
 0CS      plan-1    CA        0.020
 0CS      plan-1    HN1       0.020
 0CS      plan-1    HN2       0.020
 0CS      plan-2    C         0.020
 0CS      plan-2    CA        0.020
 0CS      plan-2    O         0.020
 0CS      plan-2    OXT       0.020
# ------------------------------------------------------
