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
CYG      CYG '2-AMINO-4-(AMINO-3-OXO-PROPYLSULFANY' peptide            28  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CYG
#
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
 CYG           N      N    NH2       0.000      0.000    0.000    0.000
 CYG           HN1    H    H         0.000      0.911   -0.385    0.219
 CYG           HN2    H    H         0.000     -0.524   -0.376   -0.782
 CYG           CA     C    CH1       0.000     -0.556    1.092    0.808
 CYG           HA     H    H         0.000     -0.651    1.995    0.188
 CYG           CB     C    CH2       0.000     -1.935    0.688    1.333
 CYG           HB2    H    H         0.000     -2.347    1.501    1.935
 CYG           HB3    H    H         0.000     -1.839   -0.208    1.950
 CYG           SG     S    S2        0.000     -3.036    0.347   -0.062
 CYG           CD1    C    C         0.000     -4.465   -0.068    0.783
 CYG           OE2    O    O         0.000     -4.477   -0.062    1.995
 CYG           CG1    C    CH2       0.000     -5.709   -0.445    0.020
 CYG           HG13   H    H         0.000     -5.503   -1.319   -0.601
 CYG           HG12   H    H         0.000     -6.011    0.389   -0.617
 CYG           CB1    C    CH2       0.000     -6.833   -0.770    1.004
 CYG           HB13   H    H         0.000     -7.036    0.104    1.625
 CYG           HB12   H    H         0.000     -6.528   -1.604    1.640
 CYG           CA1    C    CH1       0.000     -8.096   -1.152    0.230
 CYG           HA1    H    H         0.000     -7.890   -2.033   -0.395
 CYG           N1     N    NH2       0.000     -8.504   -0.031   -0.626
 CYG           HN12   H    H         0.000     -8.012    0.853   -0.579
 CYG           HN11   H    H         0.000     -9.281   -0.134   -1.268
 CYG           C1     C    C         0.000     -9.203   -1.473    1.199
 CYG           O1     O    OC       -0.500     -9.972   -0.568    1.593
 CYG           O2     O    OC       -0.500     -9.354   -2.644    1.612
 CYG           C      C    C         0.000      0.361    1.376    1.969
 CYG           O      O    OC       -0.500      1.050    0.455    2.461
 CYG           OXT    O    OC       -0.500      0.433    2.532    2.442
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
 CYG      N      n/a    CA     START
 CYG      HN1    N      .      .
 CYG      HN2    N      .      .
 CYG      CA     N      C      .
 CYG      HA     CA     .      .
 CYG      CB     CA     SG     .
 CYG      HB2    CB     .      .
 CYG      HB3    CB     .      .
 CYG      SG     CB     CD1    .
 CYG      CD1    SG     CG1    .
 CYG      OE2    CD1    .      .
 CYG      CG1    CD1    CB1    .
 CYG      HG13   CG1    .      .
 CYG      HG12   CG1    .      .
 CYG      CB1    CG1    CA1    .
 CYG      HB13   CB1    .      .
 CYG      HB12   CB1    .      .
 CYG      CA1    CB1    C1     .
 CYG      HA1    CA1    .      .
 CYG      N1     CA1    HN11   .
 CYG      HN12   N1     .      .
 CYG      HN11   N1     .      .
 CYG      C1     CA1    O2     .
 CYG      O1     C1     .      .
 CYG      O2     C1     .      .
 CYG      C      CA     .      END
 CYG      O      C      .      .
 CYG      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
 CYG      CA     N         single      1.450    0.020
 CYG      C      CA        single      1.500    0.020
 CYG      CB     CA        single      1.524    0.020
 CYG      HA     CA        single      1.099    0.020
 CYG      O      C         deloc       1.250    0.020
 CYG      OXT    C         deloc       1.250    0.020
 CYG      SG     CB        single      1.762    0.020
 CYG      HB2    CB        single      1.092    0.020
 CYG      HB3    CB        single      1.092    0.020
 CYG      CD1    SG        single      1.665    0.020
 CYG      N1     CA1       single      1.450    0.020
 CYG      CA1    CB1       single      1.524    0.020
 CYG      C1     CA1       single      1.500    0.020
 CYG      HA1    CA1       single      1.099    0.020
 CYG      CB1    CG1       single      1.524    0.020
 CYG      HB13   CB1       single      1.092    0.020
 CYG      HB12   CB1       single      1.092    0.020
 CYG      CG1    CD1       single      1.510    0.020
 CYG      HG13   CG1       single      1.092    0.020
 CYG      HG12   CG1       single      1.092    0.020
 CYG      OE2    CD1       double      1.220    0.020
 CYG      O1     C1        deloc       1.250    0.020
 CYG      O2     C1        deloc       1.250    0.020
 CYG      HN1    N         single      1.010    0.020
 CYG      HN2    N         single      1.010    0.020
 CYG      HN11   N1        single      1.010    0.020
 CYG      HN12   N1        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
 CYG      HN1    N      HN2     120.000    3.000
 CYG      HN1    N      CA      120.000    3.000
 CYG      HN2    N      CA      120.000    3.000
 CYG      N      CA     HA      109.470    3.000
 CYG      N      CA     CB      109.470    3.000
 CYG      N      CA     C       109.470    3.000
 CYG      HA     CA     CB      108.340    3.000
 CYG      HA     CA     C       108.810    3.000
 CYG      CB     CA     C       109.470    3.000
 CYG      CA     CB     HB2     109.470    3.000
 CYG      CA     CB     HB3     109.470    3.000
 CYG      CA     CB     SG      109.500    3.000
 CYG      HB2    CB     HB3     107.900    3.000
 CYG      HB2    CB     SG      109.500    3.000
 CYG      HB3    CB     SG      109.500    3.000
 CYG      CB     SG     CD1      99.976    3.000
 CYG      SG     CD1    OE2     120.000    3.000
 CYG      SG     CD1    CG1     120.000    3.000
 CYG      OE2    CD1    CG1     120.500    3.000
 CYG      CD1    CG1    HG13    109.470    3.000
 CYG      CD1    CG1    HG12    109.470    3.000
 CYG      CD1    CG1    CB1     109.470    3.000
 CYG      HG13   CG1    HG12    107.900    3.000
 CYG      HG13   CG1    CB1     109.470    3.000
 CYG      HG12   CG1    CB1     109.470    3.000
 CYG      CG1    CB1    HB13    109.470    3.000
 CYG      CG1    CB1    HB12    109.470    3.000
 CYG      CG1    CB1    CA1     111.000    3.000
 CYG      HB13   CB1    HB12    107.900    3.000
 CYG      HB13   CB1    CA1     109.470    3.000
 CYG      HB12   CB1    CA1     109.470    3.000
 CYG      CB1    CA1    HA1     108.340    3.000
 CYG      CB1    CA1    N1      109.470    3.000
 CYG      CB1    CA1    C1      109.470    3.000
 CYG      HA1    CA1    N1      109.470    3.000
 CYG      HA1    CA1    C1      108.810    3.000
 CYG      N1     CA1    C1      109.470    3.000
 CYG      CA1    N1     HN12    120.000    3.000
 CYG      CA1    N1     HN11    120.000    3.000
 CYG      HN12   N1     HN11    120.000    3.000
 CYG      CA1    C1     O1      118.500    3.000
 CYG      CA1    C1     O2      118.500    3.000
 CYG      O1     C1     O2      123.000    3.000
 CYG      CA     C      O       118.500    3.000
 CYG      CA     C      OXT     118.500    3.000
 CYG      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
 CYG      var_1    HN2    N      CA     C        175.000   20.000   1
 CYG      var_2    N      CA     CB     SG       -59.967   20.000   3
 CYG      var_3    CA     CB     SG     CD1     -179.973   20.000   1
 CYG      var_4    CB     SG     CD1    CG1     -179.991   20.000   1
 CYG      var_5    SG     CD1    CG1    CB1      179.949   20.000   3
 CYG      var_6    CD1    CG1    CB1    CA1      179.971   20.000   3
 CYG      var_7    CG1    CB1    CA1    C1       179.982   20.000   3
 CYG      var_8    CB1    CA1    N1     HN11     175.000   20.000   1
 CYG      var_9    CB1    CA1    C1     O2       -89.916   20.000   3
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
 CYG      chir_01  CA     N      C      CB        positiv
 CYG      chir_02  CA1    N1     CB1    C1        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
 CYG      plan-1    N         0.020
 CYG      plan-1    CA        0.020
 CYG      plan-1    HN1       0.020
 CYG      plan-1    HN2       0.020
 CYG      plan-2    C         0.020
 CYG      plan-2    CA        0.020
 CYG      plan-2    O         0.020
 CYG      plan-2    OXT       0.020
 CYG      plan-3    N1        0.020
 CYG      plan-3    CA1       0.020
 CYG      plan-3    HN11      0.020
 CYG      plan-3    HN12      0.020
 CYG      plan-4    CD1       0.020
 CYG      plan-4    SG        0.020
 CYG      plan-4    CG1       0.020
 CYG      plan-4    OE2       0.020
 CYG      plan-5    C1        0.020
 CYG      plan-5    CA1       0.020
 CYG      plan-5    O1        0.020
 CYG      plan-5    O2        0.020
# ------------------------------------------------------
