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
2CO      2CO 'S-HYDROPEROXYCYSTEINE               ' peptide            15   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2CO
#
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
 2CO           N      N    NH2       0.000      0.000    0.000    0.000
 2CO           HN1    H    H         0.000      0.708    0.223   -0.682
 2CO           HN2    H    H         0.000      0.238   -0.066    0.978
 2CO           CA     C    CH1       0.000     -1.359   -0.225   -0.424
 2CO           HA     H    H         0.000     -1.567   -1.292   -0.264
 2CO           CB     C    CH2       0.000     -2.363    0.551    0.432
 2CO           HB2    H    H         0.000     -2.171    0.289    1.475
 2CO           HB3    H    H         0.000     -3.361    0.210    0.150
 2CO           SG     S    S2        0.000     -2.257    2.361    0.230
 2CO           OD     O    O2        0.000     -3.463    2.779    1.289
 2CO           OE     O    OH1       0.000     -3.154    2.303    2.622
 2CO           HE     H    H         0.000     -2.679    2.867    3.270
 2CO           C      C    C         0.000     -1.541    0.037   -1.910
 2CO           O      O    OC       -0.500     -0.645    0.505   -2.647
 2CO           OXT    O    OC       -0.500     -2.686   -0.246   -2.326
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
 2CO      N      n/a    CA     START
 2CO      HN1    N      .      .
 2CO      HN2    N      .      .
 2CO      CA     N      C      .
 2CO      HA     CA     .      .
 2CO      CB     CA     SG     .
 2CO      HB2    CB     .      .
 2CO      HB3    CB     .      .
 2CO      SG     CB     OD     .
 2CO      OD     SG     OE     .
 2CO      OE     OD     HE     .
 2CO      HE     OE     .      .
 2CO      C      CA     .      END
 2CO      O      C      .      .
 2CO      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
 2CO      CA     N         single      1.450    0.020
 2CO      C      CA        single      1.500    0.020
 2CO      CB     CA        single      1.524    0.020
 2CO      HA     CA        single      1.099    0.020
 2CO      O      C         deloc       1.250    0.020
 2CO      OXT    C         deloc       1.250    0.020
 2CO      SG     CB        single      1.762    0.020
 2CO      HB2    CB        single      1.092    0.020
 2CO      HB3    CB        single      1.092    0.020
 2CO      OD     SG        single      1.635    0.020
 2CO      OE     OD        single      1.369    0.020
 2CO      HE     OE        single      0.967    0.020
 2CO      HN1    N         single      1.010    0.020
 2CO      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
 2CO      HN1    N      HN2     120.000    3.000
 2CO      HN1    N      CA      120.000    3.000
 2CO      HN2    N      CA      120.000    3.000
 2CO      N      CA     HA      109.470    3.000
 2CO      N      CA     CB      109.470    3.000
 2CO      N      CA     C       109.470    3.000
 2CO      HA     CA     CB      108.340    3.000
 2CO      HA     CA     C       108.810    3.000
 2CO      CB     CA     C       109.470    3.000
 2CO      CA     CB     HB2     109.470    3.000
 2CO      CA     CB     HB3     109.470    3.000
 2CO      CA     CB     SG      109.500    3.000
 2CO      HB2    CB     HB3     107.900    3.000
 2CO      HB2    CB     SG      109.500    3.000
 2CO      HB3    CB     SG      109.500    3.000
 2CO      CB     SG     OD       97.877    3.000
 2CO      SG     OD     OE      120.000    3.000
 2CO      OD     OE     HE      120.000    3.000
 2CO      CA     C      O       118.500    3.000
 2CO      CA     C      OXT     118.500    3.000
 2CO      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
 2CO      var_1    HN2    N      CA     C        175.000   20.000   1
 2CO      var_2    N      CA     CB     SG        67.263   20.000   3
 2CO      var_3    CA     CB     SG     OD      -179.997   20.000   1
 2CO      var_4    CB     SG     OD     OE        60.010   20.000   1
 2CO      var_5    SG     OD     OE     HE        92.298   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
 2CO      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
 2CO      plan-1    N         0.020
 2CO      plan-1    CA        0.020
 2CO      plan-1    HN1       0.020
 2CO      plan-1    HN2       0.020
 2CO      plan-2    C         0.020
 2CO      plan-2    CA        0.020
 2CO      plan-2    O         0.020
 2CO      plan-2    OXT       0.020
# ------------------------------------------------------
