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
CY1      CY1 'ACETAMIDOMETHYLCYSTEINE             ' peptide            23  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CY1
#
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
 CY1           N      N    NH2       0.000      0.000    0.000    0.000
 CY1           HN1    H    H         0.000      0.885    0.482   -0.110
 CY1           HN2    H    H         0.000     -0.186   -0.508    0.857
 CY1           CA     C    CH1       0.000     -1.003    0.037   -1.073
 CY1           HA     H    H         0.000     -1.146   -0.975   -1.476
 CY1           CB     C    CH2       0.000     -2.328    0.555   -0.512
 CY1           HB2    H    H         0.000     -3.073    0.583   -1.310
 CY1           HB3    H    H         0.000     -2.185    1.561   -0.114
 CY1           SG     S    S2        0.000     -2.898   -0.547    0.811
 CY1           CD     C    CH2       0.000     -4.440    0.286    1.273
 CY1           HD2    H    H         0.000     -5.105    0.324    0.408
 CY1           HD3    H    H         0.000     -4.218    1.303    1.605
 CY1           NE     N    NH1       0.000     -5.089   -0.453    2.358
 CY1           HNE    H    H         0.000     -5.748   -1.189    2.145
 CY1           CZ     C    C         0.000     -4.807   -0.153    3.641
 CY1           OAC    O    O         0.000     -4.016    0.729    3.897
 CY1           CM     C    CH3       0.000     -5.475   -0.913    4.758
 CY1           HM3    H    H         0.000     -6.525   -0.789    4.692
 CY1           HM2    H    H         0.000     -5.237   -1.942    4.678
 CY1           HM1    H    H         0.000     -5.134   -0.544    5.691
 CY1           C      C    C         0.000     -0.529    0.952   -2.172
 CY1           O      O    OC       -0.500      0.206    1.927   -1.901
 CY1           OXT    O    OC       -0.500     -0.872    0.738   -3.355
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
 CY1      N      n/a    CA     START
 CY1      HN1    N      .      .
 CY1      HN2    N      .      .
 CY1      CA     N      C      .
 CY1      HA     CA     .      .
 CY1      CB     CA     SG     .
 CY1      HB2    CB     .      .
 CY1      HB3    CB     .      .
 CY1      SG     CB     CD     .
 CY1      CD     SG     NE     .
 CY1      HD2    CD     .      .
 CY1      HD3    CD     .      .
 CY1      NE     CD     CZ     .
 CY1      HNE    NE     .      .
 CY1      CZ     NE     CM     .
 CY1      OAC    CZ     .      .
 CY1      CM     CZ     HM1    .
 CY1      HM3    CM     .      .
 CY1      HM2    CM     .      .
 CY1      HM1    CM     .      .
 CY1      C      CA     .      END
 CY1      O      C      .      .
 CY1      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
 CY1      CA     N         single      1.450    0.020
 CY1      CB     CA        single      1.524    0.020
 CY1      C      CA        single      1.500    0.020
 CY1      HA     CA        single      1.099    0.020
 CY1      SG     CB        single      1.762    0.020
 CY1      HB2    CB        single      1.092    0.020
 CY1      HB3    CB        single      1.092    0.020
 CY1      CD     SG        single      1.762    0.020
 CY1      NE     CD        single      1.450    0.020
 CY1      HD2    CD        single      1.092    0.020
 CY1      HD3    CD        single      1.092    0.020
 CY1      CZ     NE        single      1.330    0.020
 CY1      OAC    CZ        double      1.220    0.020
 CY1      CM     CZ        single      1.500    0.020
 CY1      HM1    CM        single      1.059    0.020
 CY1      HM2    CM        single      1.059    0.020
 CY1      HM3    CM        single      1.059    0.020
 CY1      O      C         deloc       1.250    0.020
 CY1      OXT    C         deloc       1.250    0.020
 CY1      HN1    N         single      1.010    0.020
 CY1      HN2    N         single      1.010    0.020
 CY1      HNE    NE        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
 CY1      HN1    N      HN2     120.000    3.000
 CY1      HN1    N      CA      120.000    3.000
 CY1      HN2    N      CA      120.000    3.000
 CY1      N      CA     HA      109.470    3.000
 CY1      N      CA     CB      109.470    3.000
 CY1      N      CA     C       109.470    3.000
 CY1      HA     CA     CB      108.340    3.000
 CY1      HA     CA     C       108.810    3.000
 CY1      CB     CA     C       109.470    3.000
 CY1      CA     CB     HB2     109.470    3.000
 CY1      CA     CB     HB3     109.470    3.000
 CY1      CA     CB     SG      109.500    3.000
 CY1      HB2    CB     HB3     107.900    3.000
 CY1      HB2    CB     SG      109.500    3.000
 CY1      HB3    CB     SG      109.500    3.000
 CY1      CB     SG     CD      100.039    3.000
 CY1      SG     CD     HD2     109.500    3.000
 CY1      SG     CD     HD3     109.500    3.000
 CY1      SG     CD     NE      109.500    3.000
 CY1      HD2    CD     HD3     107.900    3.000
 CY1      HD2    CD     NE      109.470    3.000
 CY1      HD3    CD     NE      109.470    3.000
 CY1      CD     NE     HNE     118.500    3.000
 CY1      CD     NE     CZ      121.500    3.000
 CY1      HNE    NE     CZ      120.000    3.000
 CY1      NE     CZ     OAC     123.000    3.000
 CY1      NE     CZ     CM      116.500    3.000
 CY1      OAC    CZ     CM      123.000    3.000
 CY1      CZ     CM     HM3     109.470    3.000
 CY1      CZ     CM     HM2     109.470    3.000
 CY1      CZ     CM     HM1     109.470    3.000
 CY1      HM3    CM     HM2     109.470    3.000
 CY1      HM3    CM     HM1     109.470    3.000
 CY1      HM2    CM     HM1     109.470    3.000
 CY1      CA     C      O       118.500    3.000
 CY1      CA     C      OXT     118.500    3.000
 CY1      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
 CY1      var_1    HN2    N      CA     C        175.000   20.000   1
 CY1      var_2    N      CA     CB     SG       -59.946   20.000   3
 CY1      var_3    CA     CB     SG     CD      -179.977   20.000   1
 CY1      var_4    CB     SG     CD     NE       179.993   20.000   1
 CY1      var_5    SG     CD     NE     CZ        90.009   20.000   3
 CY1      CONST_1  CD     NE     CZ     CM       180.000    0.000   0
 CY1      var_6    NE     CZ     CM     HM1      179.947   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
 CY1      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
 CY1      plan-1    N         0.020
 CY1      plan-1    CA        0.020
 CY1      plan-1    HN1       0.020
 CY1      plan-1    HN2       0.020
 CY1      plan-2    NE        0.020
 CY1      plan-2    CD        0.020
 CY1      plan-2    CZ        0.020
 CY1      plan-2    HNE       0.020
 CY1      plan-3    CZ        0.020
 CY1      plan-3    NE        0.020
 CY1      plan-3    OAC       0.020
 CY1      plan-3    CM        0.020
 CY1      plan-3    HNE       0.020
 CY1      plan-4    C         0.020
 CY1      plan-4    CA        0.020
 CY1      plan-4    O         0.020
 CY1      plan-4    OXT       0.020
# ------------------------------------------------------
