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
DYS      DYS 'S-[5-(2-aminoethyl)-2,3-dihydroxyphe' peptide            33  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DYS
#
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
 DYS           N      N    NH2       0.000      0.000    0.000    0.000
 DYS           HN1    H    H         0.000      0.788   -0.402   -0.494
 DYS           HN2    H    H         0.000     -0.231    0.976   -0.143
 DYS           CA     C    CH1       0.000     -0.800   -0.824    0.915
 DYS           HA     H    H         0.000     -0.688   -0.447    1.941
 DYS           CB     C    CH2       0.000     -2.273   -0.758    0.506
 DYS           HB1    H    H         0.000     -2.867   -1.372    1.186
 DYS           HB2    H    H         0.000     -2.384   -1.135   -0.513
 DYS           SG     S    S2        0.000     -2.846    0.961    0.583
 DYS           CXP    C    CR6       0.000     -4.532    0.840    0.087
 DYS           CXQ    C    CR6       0.000     -5.324    1.982    0.027
 DYS           OXF    O    OH1       0.000     -4.800    3.195    0.351
 DYS           HOXF   H    H         0.000     -4.429    3.608   -0.441
 DYS           CXO    C    CR6       0.000     -6.653    1.880   -0.364
 DYS           OXE    O    OH1       0.000     -7.432    2.994   -0.424
 DYS           HOXE   H    H         0.000     -7.371    3.382   -1.307
 DYS           CXG    C    CR16      0.000     -7.185    0.643   -0.693
 DYS           HXG    H    H         0.000     -8.221    0.564   -1.001
 DYS           CXN    C    CR6       0.000     -6.397   -0.492   -0.629
 DYS           CXH    C    CR16      0.000     -5.074   -0.396   -0.239
 DYS           HXH    H    H         0.000     -4.460   -1.287   -0.189
 DYS           CXJ    C    CH2       0.000     -6.980   -1.835   -0.984
 DYS           HXJ1   H    H         0.000     -6.196   -2.476   -1.392
 DYS           HXJ2   H    H         0.000     -7.767   -1.704   -1.731
 DYS           CXI    C    CH2       0.000     -7.569   -2.482    0.271
 DYS           HXI1   H    H         0.000     -8.352   -1.840    0.679
 DYS           HXI2   H    H         0.000     -6.782   -2.612    1.017
 DYS           NXA    N    NH2       0.000     -8.139   -3.791   -0.075
 DYS           HXA2   H    H         0.000     -8.168   -4.097   -1.041
 DYS           HXA1   H    H         0.000     -8.506   -4.397    0.649
 DYS           C      C    C         0.000     -0.325   -2.253    0.850
 DYS           O      O    OC       -0.500      0.333   -2.650   -0.137
 DYS           OXT    O    OC       -0.500     -0.591   -3.044    1.782
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
 DYS      N      n/a    CA     START
 DYS      HN1    N      .      .
 DYS      HN2    N      .      .
 DYS      CA     N      C      .
 DYS      HA     CA     .      .
 DYS      CB     CA     SG     .
 DYS      HB1    CB     .      .
 DYS      HB2    CB     .      .
 DYS      SG     CB     CXP    .
 DYS      CXP    SG     CXQ    .
 DYS      CXQ    CXP    CXO    .
 DYS      OXF    CXQ    HOXF   .
 DYS      HOXF   OXF    .      .
 DYS      CXO    CXQ    CXG    .
 DYS      OXE    CXO    HOXE   .
 DYS      HOXE   OXE    .      .
 DYS      CXG    CXO    CXN    .
 DYS      HXG    CXG    .      .
 DYS      CXN    CXG    CXJ    .
 DYS      CXH    CXN    HXH    .
 DYS      HXH    CXH    .      .
 DYS      CXJ    CXN    CXI    .
 DYS      HXJ1   CXJ    .      .
 DYS      HXJ2   CXJ    .      .
 DYS      CXI    CXJ    NXA    .
 DYS      HXI1   CXI    .      .
 DYS      HXI2   CXI    .      .
 DYS      NXA    CXI    HXA1   .
 DYS      HXA2   NXA    .      .
 DYS      HXA1   NXA    .      .
 DYS      C      CA     .      END
 DYS      O      C      .      .
 DYS      OXT    C      .      .
 DYS      CXP    CXH    .    ADD
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
 DYS      OXT    C         deloc       1.250    0.020
 DYS      O      C         deloc       1.250    0.020
 DYS      C      CA        single      1.500    0.020
 DYS      OXF    CXQ       single      1.362    0.020
 DYS      SG     CB        single      1.762    0.020
 DYS      CXP    SG        single      1.695    0.020
 DYS      CB     CA        single      1.524    0.020
 DYS      CA     N         single      1.450    0.020
 DYS      CXQ    CXP       double      1.487    0.020
 DYS      CXO    CXQ       single      1.487    0.020
 DYS      CXP    CXH       single      1.390    0.020
 DYS      OXE    CXO       single      1.362    0.020
 DYS      CXG    CXO       double      1.390    0.020
 DYS      CXH    CXN       double      1.390    0.020
 DYS      CXN    CXG       single      1.390    0.020
 DYS      CXJ    CXN       single      1.511    0.020
 DYS      CXI    CXJ       single      1.524    0.020
 DYS      NXA    CXI       single      1.450    0.020
 DYS      HA     CA        single      1.099    0.020
 DYS      HB1    CB        single      1.092    0.020
 DYS      HB2    CB        single      1.092    0.020
 DYS      HXH    CXH       single      1.083    0.020
 DYS      HOXF   OXF       single      0.967    0.020
 DYS      HOXE   OXE       single      0.967    0.020
 DYS      HXG    CXG       single      1.083    0.020
 DYS      HXJ1   CXJ       single      1.092    0.020
 DYS      HXJ2   CXJ       single      1.092    0.020
 DYS      HXI1   CXI       single      1.092    0.020
 DYS      HXI2   CXI       single      1.092    0.020
 DYS      HN1    N         single      1.010    0.020
 DYS      HN2    N         single      1.010    0.020
 DYS      HXA1   NXA       single      1.010    0.020
 DYS      HXA2   NXA       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
 DYS      HN1    N      HN2     120.000    3.000
 DYS      HN1    N      CA      120.000    3.000
 DYS      HN2    N      CA      120.000    3.000
 DYS      N      CA     HA      109.470    3.000
 DYS      N      CA     CB      109.470    3.000
 DYS      N      CA     C       109.470    3.000
 DYS      HA     CA     CB      108.340    3.000
 DYS      HA     CA     C       108.810    3.000
 DYS      CB     CA     C       109.470    3.000
 DYS      CA     CB     HB1     109.470    3.000
 DYS      CA     CB     HB2     109.470    3.000
 DYS      CA     CB     SG      109.500    3.000
 DYS      HB1    CB     HB2     107.900    3.000
 DYS      HB1    CB     SG      109.500    3.000
 DYS      HB2    CB     SG      109.500    3.000
 DYS      CB     SG     CXP     103.040    3.000
 DYS      SG     CXP    CXQ     120.000    3.000
 DYS      SG     CXP    CXH     120.000    3.000
 DYS      CXQ    CXP    CXH     120.000    3.000
 DYS      CXP    CXQ    OXF     120.000    3.000
 DYS      CXP    CXQ    CXO     120.000    3.000
 DYS      OXF    CXQ    CXO     120.000    3.000
 DYS      CXQ    OXF    HOXF    109.470    3.000
 DYS      CXQ    CXO    OXE     120.000    3.000
 DYS      CXQ    CXO    CXG     120.000    3.000
 DYS      OXE    CXO    CXG     120.000    3.000
 DYS      CXO    OXE    HOXE    109.470    3.000
 DYS      CXO    CXG    HXG     120.000    3.000
 DYS      CXO    CXG    CXN     120.000    3.000
 DYS      HXG    CXG    CXN     120.000    3.000
 DYS      CXG    CXN    CXH     120.000    3.000
 DYS      CXG    CXN    CXJ     120.000    3.000
 DYS      CXH    CXN    CXJ     120.000    3.000
 DYS      CXN    CXH    HXH     120.000    3.000
 DYS      CXN    CXH    CXP     120.000    3.000
 DYS      HXH    CXH    CXP     120.000    3.000
 DYS      CXN    CXJ    HXJ1    109.470    3.000
 DYS      CXN    CXJ    HXJ2    109.470    3.000
 DYS      CXN    CXJ    CXI     109.470    3.000
 DYS      HXJ1   CXJ    HXJ2    107.900    3.000
 DYS      HXJ1   CXJ    CXI     109.470    3.000
 DYS      HXJ2   CXJ    CXI     109.470    3.000
 DYS      CXJ    CXI    HXI1    109.470    3.000
 DYS      CXJ    CXI    HXI2    109.470    3.000
 DYS      CXJ    CXI    NXA     109.470    3.000
 DYS      HXI1   CXI    HXI2    107.900    3.000
 DYS      HXI1   CXI    NXA     109.470    3.000
 DYS      HXI2   CXI    NXA     109.470    3.000
 DYS      CXI    NXA    HXA2    120.000    3.000
 DYS      CXI    NXA    HXA1    120.000    3.000
 DYS      HXA2   NXA    HXA1    120.000    3.000
 DYS      CA     C      O       118.500    3.000
 DYS      CA     C      OXT     118.500    3.000
 DYS      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
 DYS      var_1    HN2    N      CA     C        175.000   20.000   1
 DYS      var_2    N      CA     CB     SG       -59.978   20.000   3
 DYS      var_3    CA     CB     SG     CXP     -179.994   20.000   1
 DYS      var_4    CB     SG     CXP    CXQ      179.740   20.000   1
 DYS      CONST_1  SG     CXP    CXH    CXN      180.000    0.000   0
 DYS      CONST_2  SG     CXP    CXQ    CXO      180.000    0.000   0
 DYS      var_5    CXP    CXQ    OXF    HOXF      90.017   20.000   1
 DYS      CONST_3  CXP    CXQ    CXO    CXG        0.000    0.000   0
 DYS      var_6    CXQ    CXO    OXE    HOXE      90.029   20.000   1
 DYS      CONST_4  CXQ    CXO    CXG    CXN        0.000    0.000   0
 DYS      CONST_5  CXO    CXG    CXN    CXJ      180.000    0.000   0
 DYS      CONST_6  CXG    CXN    CXH    CXP        0.000    0.000   0
 DYS      var_7    CXG    CXN    CXJ    CXI      -89.965   20.000   2
 DYS      var_8    CXN    CXJ    CXI    NXA      179.969   20.000   3
 DYS      var_9    CXJ    CXI    NXA    HXA1     175.000   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
 DYS      chir_01  CA     C      N      CB        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
 DYS      plan-1    C         0.020
 DYS      plan-1    O         0.020
 DYS      plan-1    CA        0.020
 DYS      plan-1    OXT       0.020
 DYS      plan-2    N         0.020
 DYS      plan-2    CA        0.020
 DYS      plan-2    HN1       0.020
 DYS      plan-2    HN2       0.020
 DYS      plan-3    CXP       0.020
 DYS      plan-3    SG        0.020
 DYS      plan-3    CXH       0.020
 DYS      plan-3    CXQ       0.020
 DYS      plan-3    CXO       0.020
 DYS      plan-3    CXG       0.020
 DYS      plan-3    CXN       0.020
 DYS      plan-3    HXH       0.020
 DYS      plan-3    OXF       0.020
 DYS      plan-3    OXE       0.020
 DYS      plan-3    HXG       0.020
 DYS      plan-3    CXJ       0.020
 DYS      plan-4    NXA       0.020
 DYS      plan-4    CXI       0.020
 DYS      plan-4    HXA1      0.020
 DYS      plan-4    HXA2      0.020
# ------------------------------------------------------
