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
CSR      CSR 'S-ARSONOCYSTEINE                    ' peptide            18  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CSR
#
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
 CSR           N      N    NH2       0.000      0.000    0.000    0.000
 CSR           HN1    H    H         0.000      0.987   -0.230   -0.021
 CSR           HN2    H    H         0.000     -0.302    0.852    0.458
 CSR           CA     C    CH1       0.000     -0.983   -0.893   -0.628
 CSR           HA     H    H         0.000     -1.642   -1.313    0.144
 CSR           CB     C    CH2       0.000     -1.817   -0.104   -1.638
 CSR           HB2    H    H         0.000     -2.512   -0.779   -2.142
 CSR           HB3    H    H         0.000     -1.156    0.355   -2.376
 CSR           SG     S    S2        0.000     -2.749    1.189   -0.772
 CSR           AS     AS   AS        0.000     -4.388    0.041    0.234
 CSR           O3     O    O         0.000     -5.163   -0.825   -0.841
 CSR           O2     O    OH1       0.000     -5.558    1.216    1.034
 CSR           HO2    H    H         0.000     -6.313    0.865    1.504
 CSR           O1     O    OH1       0.000     -3.664   -1.069    1.512
 CSR           HO1    H    H         0.000     -3.166   -0.681    2.229
 CSR           C      C    C         0.000     -0.262   -2.012   -1.337
 CSR           O      O    OC       -0.500      0.943   -1.882   -1.648
 CSR           OXT    O    OC       -0.500     -0.870   -3.070   -1.614
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
 CSR      N      n/a    CA     START
 CSR      HN1    N      .      .
 CSR      HN2    N      .      .
 CSR      CA     N      C      .
 CSR      HA     CA     .      .
 CSR      CB     CA     SG     .
 CSR      HB2    CB     .      .
 CSR      HB3    CB     .      .
 CSR      SG     CB     AS     .
 CSR      AS     SG     O1     .
 CSR      O3     AS     .      .
 CSR      O2     AS     HO2    .
 CSR      HO2    O2     .      .
 CSR      O1     AS     HO1    .
 CSR      HO1    O1     .      .
 CSR      C      CA     .      END
 CSR      O      C      .      .
 CSR      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
 CSR      CA     N         single      1.450    0.020
 CSR      CB     CA        single      1.524    0.020
 CSR      C      CA        single      1.500    0.020
 CSR      HA     CA        single      1.099    0.020
 CSR      SG     CB        single      1.762    0.020
 CSR      HB2    CB        single      1.092    0.020
 CSR      HB3    CB        single      1.092    0.020
 CSR      AS     SG        single      2.200    0.020
 CSR      O1     AS        single      1.934    0.020
 CSR      O2     AS        single      1.934    0.020
 CSR      O3     AS        double      1.740    0.020
 CSR      HO1    O1        single      0.967    0.020
 CSR      HO2    O2        single      0.967    0.020
 CSR      O      C         deloc       1.250    0.020
 CSR      OXT    C         deloc       1.250    0.020
 CSR      HN1    N         single      1.010    0.020
 CSR      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
 CSR      HN1    N      HN2     120.000    3.000
 CSR      HN1    N      CA      120.000    3.000
 CSR      HN2    N      CA      120.000    3.000
 CSR      N      CA     HA      109.470    3.000
 CSR      N      CA     CB      109.470    3.000
 CSR      N      CA     C       109.470    3.000
 CSR      HA     CA     CB      108.340    3.000
 CSR      HA     CA     C       108.810    3.000
 CSR      CB     CA     C       109.470    3.000
 CSR      CA     CB     HB2     109.470    3.000
 CSR      CA     CB     HB3     109.470    3.000
 CSR      CA     CB     SG      109.500    3.000
 CSR      HB2    CB     HB3     107.900    3.000
 CSR      HB2    CB     SG      109.500    3.000
 CSR      HB3    CB     SG      109.500    3.000
 CSR      CB     SG     AS      102.994    3.000
 CSR      SG     AS     O3      109.470    3.000
 CSR      SG     AS     O2      109.470    3.000
 CSR      SG     AS     O1      109.470    3.000
 CSR      O3     AS     O2      109.470    3.000
 CSR      O3     AS     O1      109.470    3.000
 CSR      O2     AS     O1      109.470    3.000
 CSR      AS     O2     HO2     120.000    3.000
 CSR      AS     O1     HO1     120.000    3.000
 CSR      CA     C      O       118.500    3.000
 CSR      CA     C      OXT     118.500    3.000
 CSR      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
 CSR      var_1    HN2    N      CA     C        175.000   20.000   1
 CSR      var_2    N      CA     CB     SG       -62.889   20.000   3
 CSR      var_3    CA     CB     SG     AS       -75.073   20.000   1
 CSR      var_4    CB     SG     AS     O1        65.900   20.000   1
 CSR      var_5    SG     AS     O2     HO2     -179.974   20.000   1
 CSR      var_6    SG     AS     O1     HO1       60.010   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
 CSR      chir_01  CA     N      CB     C         negativ
 CSR      chir_02  AS     SG     O3     O2        both
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
 CSR      plan-1    N         0.020
 CSR      plan-1    CA        0.020
 CSR      plan-1    HN1       0.020
 CSR      plan-1    HN2       0.020
 CSR      plan-2    C         0.020
 CSR      plan-2    CA        0.020
 CSR      plan-2    O         0.020
 CSR      plan-2    OXT       0.020
# ------------------------------------------------------
