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
CSW      CSW 'CYSTEINE-S-DIOXIDE                  ' peptide            15   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CSW
#
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
 CSW           N      N    NH2       0.000      0.000    0.000    0.000
 CSW           HN1    H    H         0.000      0.917    0.429   -0.002
 CSW           HN2    H    H         0.000     -0.615    0.143    0.791
 CSW           CA     C    CH1       0.000     -0.433   -0.820   -1.133
 CSW           HA     H    H         0.000     -0.555   -1.864   -0.813
 CSW           CB     C    CH2       0.000     -1.756   -0.283   -1.669
 CSW           HB2    H    H         0.000     -1.609    0.766   -1.933
 CSW           HB3    H    H         0.000     -2.496   -0.356   -0.868
 CSW           SG     S    ST        0.000     -2.326   -1.175   -3.083
 CSW           HG     H    H         0.000     -1.447   -1.049   -3.938
 CSW           OD1    O    OS        0.000     -2.358   -2.587   -2.750
 CSW           OD2    O    OS        0.000     -3.494   -0.497   -3.610
 CSW           C      C    C         0.000      0.658   -0.725   -2.184
 CSW           O      O    OC       -0.500      1.003    0.325   -2.768
 CSW           OXT    O    OC       -0.500      1.177   -1.836   -2.431
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
 CSW      N      n/a    CA     START
 CSW      HN1    N      .      .
 CSW      HN2    N      .      .
 CSW      CA     N      C      .
 CSW      HA     CA     .      .
 CSW      CB     CA     SG     .
 CSW      HB2    CB     .      .
 CSW      HB3    CB     .      .
 CSW      SG     CB     OD2    .
 CSW      HG     SG     .      .
 CSW      OD1    SG     .      .
 CSW      OD2    SG     .      .
 CSW      C      CA     .      END
 CSW      O      C      .      .
 CSW      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
 CSW      CA     N         single      1.450    0.020
 CSW      CB     CA        single      1.524    0.020
 CSW      C      CA        single      1.500    0.020
 CSW      HA     CA        single      1.099    0.020
 CSW      SG     CB        single      1.662    0.020
 CSW      HB2    CB        single      1.092    0.020
 CSW      HB3    CB        single      1.092    0.020
 CSW      OD1    SG        double      1.436    0.020
 CSW      OD2    SG        double      1.436    0.020
 CSW      HG     SG        single      1.234    0.020
 CSW      O      C         deloc       1.250    0.020
 CSW      OXT    C         deloc       1.250    0.020
 CSW      HN1    N         single      1.010    0.020
 CSW      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
 CSW      HN1    N      HN2     120.000    3.000
 CSW      HN1    N      CA      120.000    3.000
 CSW      HN2    N      CA      120.000    3.000
 CSW      N      CA     HA      109.470    3.000
 CSW      N      CA     CB      109.470    3.000
 CSW      N      CA     C       109.470    3.000
 CSW      HA     CA     CB      108.340    3.000
 CSW      HA     CA     C       108.810    3.000
 CSW      CB     CA     C       109.470    3.000
 CSW      CA     CB     HB2     109.470    3.000
 CSW      CA     CB     HB3     109.470    3.000
 CSW      CA     CB     SG      109.500    3.000
 CSW      HB2    CB     HB3     107.900    3.000
 CSW      HB2    CB     SG      109.500    3.000
 CSW      HB3    CB     SG      109.500    3.000
 CSW      CB     SG     HG      109.500    3.000
 CSW      CB     SG     OD1     109.500    3.000
 CSW      CB     SG     OD2     109.500    3.000
 CSW      HG     SG     OD1     109.500    3.000
 CSW      HG     SG     OD2     109.500    3.000
 CSW      OD1    SG     OD2     109.500    3.000
 CSW      CA     C      O       118.500    3.000
 CSW      CA     C      OXT     118.500    3.000
 CSW      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
 CSW      var_1    HN2    N      CA     C        175.000   20.000   1
 CSW      var_2    N      CA     CB     SG       177.717   20.000   3
 CSW      var_3    CA     CB     SG     OD2     -173.268   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
 CSW      chir_01  CA     N      CB     C         negativ
 CSW      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
 CSW      plan-1    N         0.020
 CSW      plan-1    CA        0.020
 CSW      plan-1    HN1       0.020
 CSW      plan-1    HN2       0.020
 CSW      plan-2    C         0.020
 CSW      plan-2    CA        0.020
 CSW      plan-2    O         0.020
 CSW      plan-2    OXT       0.020
# ------------------------------------------------------
