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
CSO      CSO 'S-HYDROXYCYSTEINE                   ' peptide            14   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CSO
#
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
 CSO           N      N    NH2       0.000      0.000    0.000    0.000
 CSO           HN1    H    H         0.000      0.898    0.106   -0.457
 CSO           HN2    H    H         0.000     -0.315    0.712    0.648
 CSO           CA     C    CH1       0.000     -0.837   -1.175   -0.275
 CSO           HA     H    H         0.000     -0.935   -1.776    0.640
 CSO           CB     C    CH2       0.000     -2.222   -0.719   -0.736
 CSO           HB2    H    H         0.000     -2.843   -1.593   -0.940
 CSO           HB3    H    H         0.000     -2.125   -0.122   -1.645
 CSO           SG     S    S2        0.000     -2.993    0.282    0.566
 CSO           OD     O    OH1       0.000     -2.250    1.606    0.466
 CSO           HD     H    H         0.000     -2.503    2.281    1.068
 CSO           C      C    C         0.000     -0.196   -2.007   -1.356
 CSO           O      O    OC       -0.500      0.652   -1.494   -2.119
 CSO           OXT    O    OC       -0.500     -0.513   -3.209   -1.491
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
 CSO      N      n/a    CA     START
 CSO      HN1    N      .      .
 CSO      HN2    N      .      .
 CSO      CA     N      C      .
 CSO      HA     CA     .      .
 CSO      CB     CA     SG     .
 CSO      HB2    CB     .      .
 CSO      HB3    CB     .      .
 CSO      SG     CB     OD     .
 CSO      OD     SG     HD     .
 CSO      HD     OD     .      .
 CSO      C      CA     .      END
 CSO      O      C      .      .
 CSO      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
 CSO      CA     N         single      1.450    0.020
 CSO      CB     CA        single      1.524    0.020
 CSO      C      CA        single      1.500    0.020
 CSO      HA     CA        single      1.099    0.020
 CSO      SG     CB        single      1.762    0.020
 CSO      HB2    CB        single      1.092    0.020
 CSO      HB3    CB        single      1.092    0.020
 CSO      OD     SG        single      1.734    0.020
 CSO      O      C         deloc       1.250    0.020
 CSO      OXT    C         deloc       1.250    0.020
 CSO      HD     OD        single      0.967    0.020
 CSO      HN1    N         single      1.010    0.020
 CSO      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
 CSO      HN1    N      HN2     120.000    3.000
 CSO      HN1    N      CA      120.000    3.000
 CSO      HN2    N      CA      120.000    3.000
 CSO      N      CA     HA      109.470    3.000
 CSO      N      CA     CB      109.470    3.000
 CSO      N      CA     C       109.470    3.000
 CSO      HA     CA     CB      108.340    3.000
 CSO      HA     CA     C       108.810    3.000
 CSO      CB     CA     C       109.470    3.000
 CSO      CA     CB     HB2     109.470    3.000
 CSO      CA     CB     HB3     109.470    3.000
 CSO      CA     CB     SG      109.500    3.000
 CSO      HB2    CB     HB3     107.900    3.000
 CSO      HB2    CB     SG      109.500    3.000
 CSO      HB3    CB     SG      109.500    3.000
 CSO      CB     SG     OD      103.020    3.000
 CSO      SG     OD     HD      120.000    3.000
 CSO      CA     C      O       118.500    3.000
 CSO      CA     C      OXT     118.500    3.000
 CSO      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
 CSO      var_1    HN2    N      CA     C        175.000   20.000   1
 CSO      var_2    N      CA     CB     SG       -59.948   20.000   3
 CSO      var_3    CA     CB     SG     OD        74.954   20.000   1
 CSO      var_4    CB     SG     OD     HD       179.993   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
 CSO      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
 CSO      plan-1    N         0.020
 CSO      plan-1    CA        0.020
 CSO      plan-1    HN1       0.020
 CSO      plan-1    HN2       0.020
 CSO      plan-2    C         0.020
 CSO      plan-2    CA        0.020
 CSO      plan-2    O         0.020
 CSO      plan-2    OXT       0.020
# ------------------------------------------------------
