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
CSU      CSU 'CYSTEINE-S-SULFONIC ACID            ' peptide            17  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CSU
#
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
 CSU           N      N    NH2       0.000      0.000    0.000    0.000
 CSU           HN1    H    H         0.000      0.734    0.238   -0.650
 CSU           HN2    H    H         0.000      0.208   -0.124    0.979
 CSU           CA     C    CH1       0.000     -1.352   -0.163   -0.473
 CSU           HA     H    H         0.000     -1.594   -1.230   -0.376
 CSU           CB     C    CH2       0.000     -2.359    0.597    0.396
 CSU           HB2    H    H         0.000     -2.204    0.274    1.428
 CSU           HB3    H    H         0.000     -3.357    0.301    0.069
 CSU           SG     S    S2        0.000     -2.195    2.410    0.293
 CSU           S      S    ST        0.000     -3.706    3.061    1.588
 CSU           OD1    O    OS        0.000     -4.976    2.676    1.005
 CSU           OD2    O    OH1       0.000     -3.601    4.687    1.529
 CSU           HD2    H    H         0.000     -2.780    5.127    1.786
 CSU           OD3    O    OS        0.000     -3.344    2.638    2.927
 CSU           C      C    C         0.000     -1.483    0.183   -1.947
 CSU           O      O    OC       -0.500     -0.554    0.662   -2.634
 CSU           OXT    O    OC       -0.500     -2.623   -0.045   -2.408
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
 CSU      N      n/a    CA     START
 CSU      HN1    N      .      .
 CSU      HN2    N      .      .
 CSU      CA     N      C      .
 CSU      HA     CA     .      .
 CSU      CB     CA     SG     .
 CSU      HB2    CB     .      .
 CSU      HB3    CB     .      .
 CSU      SG     CB     S      .
 CSU      S      SG     OD3    .
 CSU      OD1    S      .      .
 CSU      OD2    S      HD2    .
 CSU      HD2    OD2    .      .
 CSU      OD3    S      .      .
 CSU      C      CA     .      END
 CSU      O      C      .      .
 CSU      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
 CSU      CA     N         single      1.450    0.020
 CSU      CB     CA        single      1.524    0.020
 CSU      C      CA        single      1.500    0.020
 CSU      HA     CA        single      1.099    0.020
 CSU      SG     CB        single      1.762    0.020
 CSU      HB2    CB        single      1.092    0.020
 CSU      HB3    CB        single      1.092    0.020
 CSU      S      SG        single      1.900    0.020
 CSU      OD1    S         double      1.436    0.020
 CSU      OD2    S         single      1.635    0.020
 CSU      OD3    S         double      1.436    0.020
 CSU      O      C         deloc       1.250    0.020
 CSU      OXT    C         deloc       1.250    0.020
 CSU      HD2    OD2       single      0.967    0.020
 CSU      HN1    N         single      1.010    0.020
 CSU      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
 CSU      HN1    N      HN2     120.000    3.000
 CSU      HN1    N      CA      120.000    3.000
 CSU      HN2    N      CA      120.000    3.000
 CSU      N      CA     HA      109.470    3.000
 CSU      N      CA     CB      109.470    3.000
 CSU      N      CA     C       109.470    3.000
 CSU      HA     CA     CB      108.340    3.000
 CSU      HA     CA     C       108.810    3.000
 CSU      CB     CA     C       109.470    3.000
 CSU      CA     CB     HB2     109.470    3.000
 CSU      CA     CB     HB3     109.470    3.000
 CSU      CA     CB     SG      109.500    3.000
 CSU      HB2    CB     HB3     107.900    3.000
 CSU      HB2    CB     SG      109.500    3.000
 CSU      HB3    CB     SG      109.500    3.000
 CSU      CB     SG     S       102.101    3.000
 CSU      SG     S      OD1     109.500    3.000
 CSU      SG     S      OD2     109.500    3.000
 CSU      SG     S      OD3     109.500    3.000
 CSU      OD1    S      OD2     109.500    3.000
 CSU      OD1    S      OD3     109.500    3.000
 CSU      OD2    S      OD3     109.500    3.000
 CSU      S      OD2    HD2     120.000    3.000
 CSU      CA     C      O       118.500    3.000
 CSU      CA     C      OXT     118.500    3.000
 CSU      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
 CSU      var_1    HN2    N      CA     C        175.000   20.000   1
 CSU      var_2    N      CA     CB     SG        67.238   20.000   3
 CSU      var_3    CA     CB     SG     S       -179.993   20.000   1
 CSU      var_4    CB     SG     S      OD3       65.769   20.000   1
 CSU      var_5    SG     S      OD2    HD2      -59.422   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
 CSU      chir_01  CA     N      CB     C         negativ
 CSU      chir_02  S      SG     OD1    OD2       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
 CSU      plan-1    N         0.020
 CSU      plan-1    CA        0.020
 CSU      plan-1    HN1       0.020
 CSU      plan-1    HN2       0.020
 CSU      plan-2    C         0.020
 CSU      plan-2    CA        0.020
 CSU      plan-2    O         0.020
 CSU      plan-2    OXT       0.020
# ------------------------------------------------------
