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
CSX      CSX 'S-OXY CYSTEINE                      ' peptide            14   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CSX
#
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
 CSX           N      N    NH2       0.000      0.000    0.000    0.000
 CSX           HN1    H    H         0.000      0.181   -0.402    0.912
 CSX           HN2    H    H         0.000      0.331   -0.477   -0.830
 CSX           CA     C    CH1       0.000     -0.734    1.262   -0.118
 CSX           HA     H    H         0.000     -0.065    2.043   -0.507
 CSX           CB     C    CH2       0.000     -1.926    1.092   -1.056
 CSX           HB2    H    H         0.000     -2.572    0.311   -0.651
 CSX           HB3    H    H         0.000     -1.551    0.782   -2.034
 CSX           SG     S    S3        0.000     -2.874    2.639   -1.229
 CSX           HG     H    H         0.000     -4.000    2.903   -0.683
 CSX           OD     O    O         0.000     -2.092    3.543   -2.128
 CSX           C      C    C         0.000     -1.180    1.627    1.284
 CSX           O      O    OC       -0.500     -1.511    0.819    2.180
 CSX           OXT    O    OC       -0.500     -1.203    2.869    1.433
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
 CSX      N      n/a    CA     START
 CSX      HN1    N      .      .
 CSX      HN2    N      .      .
 CSX      CA     N      C      .
 CSX      HA     CA     .      .
 CSX      CB     CA     SG     .
 CSX      HB2    CB     .      .
 CSX      HB3    CB     .      .
 CSX      SG     CB     OD     .
 CSX      HG     SG     .      .
 CSX      OD     SG     .      .
 CSX      C      CA     .      END
 CSX      O      C      .      .
 CSX      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
 CSX      CA     N         single      1.450    0.020
 CSX      CB     CA        single      1.524    0.020
 CSX      C      CA        single      1.500    0.020
 CSX      HA     CA        single      1.099    0.020
 CSX      SG     CB        single      1.707    0.020
 CSX      HB2    CB        single      1.092    0.020
 CSX      HB3    CB        single      1.092    0.020
 CSX      OD     SG        double      1.480    0.020
 CSX      HG     SG        single      1.278    0.020
 CSX      O      C         deloc       1.250    0.020
 CSX      OXT    C         deloc       1.250    0.020
 CSX      HN1    N         single      1.010    0.020
 CSX      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
 CSX      HN1    N      HN2     120.000    3.000
 CSX      HN1    N      CA      120.000    3.000
 CSX      HN2    N      CA      120.000    3.000
 CSX      N      CA     HA      109.470    3.000
 CSX      N      CA     CB      109.470    3.000
 CSX      N      CA     C       109.470    3.000
 CSX      HA     CA     CB      108.340    3.000
 CSX      HA     CA     C       108.810    3.000
 CSX      CB     CA     C       109.470    3.000
 CSX      CA     CB     HB2     109.470    3.000
 CSX      CA     CB     HB3     109.470    3.000
 CSX      CA     CB     SG      109.500    3.000
 CSX      HB2    CB     HB3     107.900    3.000
 CSX      HB2    CB     SG      109.500    3.000
 CSX      HB3    CB     SG      109.500    3.000
 CSX      CB     SG     HG       99.055    3.000
 CSX      CB     SG     OD      107.327    3.000
 CSX      HG     SG     OD      100.544    3.000
 CSX      CA     C      O       118.500    3.000
 CSX      CA     C      OXT     118.500    3.000
 CSX      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
 CSX      var_1    HN2    N      CA     C        175.000   20.000   1
 CSX      var_2    N      CA     CB     SG       179.800   20.000   3
 CSX      var_3    CA     CB     SG     OD        75.878   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
 CSX      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
 CSX      plan-1    N         0.020
 CSX      plan-1    CA        0.020
 CSX      plan-1    HN1       0.020
 CSX      plan-1    HN2       0.020
 CSX      plan-2    C         0.020
 CSX      plan-2    CA        0.020
 CSX      plan-2    O         0.020
 CSX      plan-2    OXT       0.020
# ------------------------------------------------------
