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
CZZ      CZZ 'THIARSAHYDROXY-CYSTEINE             ' peptide            15   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CZZ
#
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
 CZZ           N      N    NH2       0.000      0.000    0.000    0.000
 CZZ           HN1    H    H         0.000      0.114   -0.694   -0.728
 CZZ           HN2    H    H         0.000      0.557    0.845   -0.025
 CZZ           CA     C    CH1       0.000     -0.963   -0.216    1.081
 CZZ           HCA    H    H         0.000     -0.424   -0.304    2.035
 CZZ           CB     C    CH2       0.000     -1.906    0.983    1.143
 CZZ           HCB1   H    H         0.000     -2.390    1.097    0.171
 CZZ           HCB2   H    H         0.000     -1.319    1.877    1.362
 CZZ           SG     S    S2        0.000     -3.146    0.760    2.404
 CZZ           AS     AS   AS1       0.000     -2.518    0.644    4.012
 CZZ           O1     O    OH1       0.000     -3.978    0.680    5.147
 CZZ           HO1    H    H         0.000     -4.849    0.752    4.767
 CZZ           C      C    C         0.000     -1.760   -1.487    0.837
 CZZ           O      O    OC       -0.500     -2.404   -1.579   -0.232
 CZZ           OXT    O    OC       -0.500     -1.737   -2.384    1.708
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
 CZZ      N      n/a    CA     START
 CZZ      HN1    N      .      .
 CZZ      HN2    N      .      .
 CZZ      CA     N      C      .
 CZZ      HCA    CA     .      .
 CZZ      CB     CA     SG     .
 CZZ      HCB1   CB     .      .
 CZZ      HCB2   CB     .      .
 CZZ      SG     CB     AS     .
 CZZ      AS     SG     O1     .
 CZZ      O1     AS     HO1    .
 CZZ      HO1    O1     .      .
 CZZ      C      CA     .      END
 CZZ      O      C      .      .
 CZZ      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
 CZZ      CA     N         single      1.450    0.020
 CZZ      CB     CA        single      1.524    0.020
 CZZ      C      CA        single      1.500    0.020
 CZZ      HCA    CA        single      1.099    0.020
 CZZ      SG     CB        single      1.762    0.020
 CZZ      HCB1   CB        single      1.092    0.020
 CZZ      HCB2   CB        single      1.092    0.020
 CZZ      AS     SG        single      2.230    0.020
 CZZ      O1     AS        single      1.964    0.020
 CZZ      HO1    O1        single      0.967    0.020
 CZZ      O      C         deloc       1.250    0.020
 CZZ      OXT    C         deloc       1.250    0.020
 CZZ      HN1    N         single      1.010    0.020
 CZZ      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
 CZZ      HN1    N      HN2     120.000    3.000
 CZZ      HN1    N      CA      120.000    3.000
 CZZ      HN2    N      CA      120.000    3.000
 CZZ      N      CA     HCA     109.470    3.000
 CZZ      N      CA     CB      109.470    3.000
 CZZ      N      CA     C       109.470    3.000
 CZZ      HCA    CA     CB      108.340    3.000
 CZZ      HCA    CA     C       108.810    3.000
 CZZ      CB     CA     C       109.470    3.000
 CZZ      CA     CB     HCB1    109.470    3.000
 CZZ      CA     CB     HCB2    109.470    3.000
 CZZ      CA     CB     SG      109.500    3.000
 CZZ      HCB1   CB     HCB2    107.900    3.000
 CZZ      HCB1   CB     SG      109.500    3.000
 CZZ      HCB2   CB     SG      109.500    3.000
 CZZ      CB     SG     AS      114.415    3.000
 CZZ      SG     AS     O1       90.000    3.000
 CZZ      AS     O1     HO1     120.000    3.000
 CZZ      CA     C      O       118.500    3.000
 CZZ      CA     C      OXT     118.500    3.000
 CZZ      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
 CZZ      var_1    HN2    N      CA     C        175.000   20.000   1
 CZZ      var_2    N      CA     CB     SG       177.976   20.000   3
 CZZ      var_3    CA     CB     SG     AS        62.839   20.000   1
 CZZ      var_4    CB     SG     AS     O1         0.000   20.000   1
 CZZ      var_5    HO1    O1     AS     SG         0.000   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
 CZZ      chir_01  CA     N      CB     C         negativ
 CZZ      chir_02  AS     SG     .      O1        cross1
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
 CZZ      plan-1    N         0.020
 CZZ      plan-1    CA        0.020
 CZZ      plan-1    HN1       0.020
 CZZ      plan-1    HN2       0.020
 CZZ      plan-2    C         0.020
 CZZ      plan-2    CA        0.020
 CZZ      plan-2    O         0.020
 CZZ      plan-2    OXT       0.020
# ------------------------------------------------------
