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
NYS      NYS 'S-{5-[(1R)-2-amino-1-hydroxyethyl]-2' peptide            34  19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NYS
#
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
 NYS           N      N    NH2       0.000      0.000    0.000    0.000
 NYS           HN1    H    H         0.000      0.725   -0.632   -0.319
 NYS           HN2    H    H         0.000     -0.073    0.922   -0.414
 NYS           CA     C    CH1       0.000     -0.936   -0.416    1.052
 NYS           HA     H    H         0.000     -0.786    0.209    1.944
 NYS           CB     C    CH2       0.000     -2.373   -0.254    0.551
 NYS           HB1    H    H         0.000     -3.069   -0.565    1.334
 NYS           HB2    H    H         0.000     -2.522   -0.876   -0.334
 NYS           SG     S    S2        0.000     -2.673    1.485    0.129
 NYS           CXP    C    CR6       0.000     -4.348    1.476   -0.419
 NYS           CXQ    C    CR6       0.000     -4.951    2.660   -0.832
 NYS           OXF    O    OH1       0.000     -4.252    3.826   -0.814
 NYS           HOXF   H    H         0.000     -3.807    3.948   -1.663
 NYS           CXO    C    CR6       0.000     -6.273    2.647   -1.261
 NYS           OXE    O    OH1       0.000     -6.868    3.801   -1.666
 NYS           HOXE   H    H         0.000     -6.729    3.918   -2.616
 NYS           CXG    C    CR16      0.000     -6.983    1.456   -1.278
 NYS           HXG    H    H         0.000     -8.012    1.446   -1.617
 NYS           CXN    C    CR6       0.000     -6.382    0.283   -0.863
 NYS           CXH    C    CR16      0.000     -5.069    0.289   -0.434
 NYS           HXH    H    H         0.000     -4.602   -0.632   -0.109
 NYS           CXJ    C    CH1       0.000     -7.160   -1.008   -0.880
 NYS           HXJ    H    H         0.000     -6.734   -1.702   -0.143
 NYS           OXG    O    OH1       0.000     -8.526   -0.744   -0.551
 NYS           HOXG   H    H         0.000     -8.901   -0.133   -1.199
 NYS           CXI    C    CH2       0.000     -7.084   -1.632   -2.274
 NYS           HXI1   H    H         0.000     -6.040   -1.833   -2.526
 NYS           HXI2   H    H         0.000     -7.507   -0.941   -3.006
 NYS           NXA    N    NH2       0.000     -7.843   -2.890   -2.290
 NYS           HXA2   H    H         0.000     -8.250   -3.253   -1.436
 NYS           HXA1   H    H         0.000     -7.965   -3.403   -3.155
 NYS           C      C    C         0.000     -0.687   -1.860    1.403
 NYS           O      O    OC       -0.500     -0.080   -2.603    0.600
 NYS           OXT    O    OC       -0.500     -1.087   -2.317    2.497
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
 NYS      N      n/a    CA     START
 NYS      HN1    N      .      .
 NYS      HN2    N      .      .
 NYS      CA     N      C      .
 NYS      HA     CA     .      .
 NYS      CB     CA     SG     .
 NYS      HB1    CB     .      .
 NYS      HB2    CB     .      .
 NYS      SG     CB     CXP    .
 NYS      CXP    SG     CXQ    .
 NYS      CXQ    CXP    CXO    .
 NYS      OXF    CXQ    HOXF   .
 NYS      HOXF   OXF    .      .
 NYS      CXO    CXQ    CXG    .
 NYS      OXE    CXO    HOXE   .
 NYS      HOXE   OXE    .      .
 NYS      CXG    CXO    CXN    .
 NYS      HXG    CXG    .      .
 NYS      CXN    CXG    CXJ    .
 NYS      CXH    CXN    HXH    .
 NYS      HXH    CXH    .      .
 NYS      CXJ    CXN    CXI    .
 NYS      HXJ    CXJ    .      .
 NYS      OXG    CXJ    HOXG   .
 NYS      HOXG   OXG    .      .
 NYS      CXI    CXJ    NXA    .
 NYS      HXI1   CXI    .      .
 NYS      HXI2   CXI    .      .
 NYS      NXA    CXI    HXA1   .
 NYS      HXA2   NXA    .      .
 NYS      HXA1   NXA    .      .
 NYS      C      CA     .      END
 NYS      O      C      .      .
 NYS      OXT    C      .      .
 NYS      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
 NYS      OXT    C         deloc       1.250    0.020
 NYS      O      C         deloc       1.250    0.020
 NYS      C      CA        single      1.500    0.020
 NYS      OXF    CXQ       single      1.362    0.020
 NYS      SG     CB        single      1.762    0.020
 NYS      CXP    SG        single      1.695    0.020
 NYS      CB     CA        single      1.524    0.020
 NYS      CA     N         single      1.450    0.020
 NYS      CXQ    CXP       double      1.487    0.020
 NYS      CXO    CXQ       single      1.487    0.020
 NYS      CXP    CXH       single      1.390    0.020
 NYS      OXE    CXO       single      1.362    0.020
 NYS      CXG    CXO       double      1.390    0.020
 NYS      CXH    CXN       double      1.390    0.020
 NYS      CXN    CXG       single      1.390    0.020
 NYS      CXJ    CXN       single      1.480    0.020
 NYS      CXI    CXJ       single      1.524    0.020
 NYS      OXG    CXJ       single      1.432    0.020
 NYS      NXA    CXI       single      1.450    0.020
 NYS      HA     CA        single      1.099    0.020
 NYS      HB1    CB        single      1.092    0.020
 NYS      HB2    CB        single      1.092    0.020
 NYS      HXH    CXH       single      1.083    0.020
 NYS      HOXF   OXF       single      0.967    0.020
 NYS      HOXE   OXE       single      0.967    0.020
 NYS      HXG    CXG       single      1.083    0.020
 NYS      HXJ    CXJ       single      1.099    0.020
 NYS      HOXG   OXG       single      0.967    0.020
 NYS      HXI1   CXI       single      1.092    0.020
 NYS      HXI2   CXI       single      1.092    0.020
 NYS      HN1    N         single      1.010    0.020
 NYS      HN2    N         single      1.010    0.020
 NYS      HXA1   NXA       single      1.010    0.020
 NYS      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
 NYS      HN1    N      HN2     120.000    3.000
 NYS      HN1    N      CA      120.000    3.000
 NYS      HN2    N      CA      120.000    3.000
 NYS      N      CA     HA      109.470    3.000
 NYS      N      CA     CB      109.470    3.000
 NYS      N      CA     C       109.470    3.000
 NYS      HA     CA     CB      108.340    3.000
 NYS      HA     CA     C       108.810    3.000
 NYS      CB     CA     C       109.470    3.000
 NYS      CA     CB     HB1     109.470    3.000
 NYS      CA     CB     HB2     109.470    3.000
 NYS      CA     CB     SG      109.500    3.000
 NYS      HB1    CB     HB2     107.900    3.000
 NYS      HB1    CB     SG      109.500    3.000
 NYS      HB2    CB     SG      109.500    3.000
 NYS      CB     SG     CXP     102.976    3.000
 NYS      SG     CXP    CXQ     120.000    3.000
 NYS      SG     CXP    CXH     120.000    3.000
 NYS      CXQ    CXP    CXH     120.000    3.000
 NYS      CXP    CXQ    OXF     120.000    3.000
 NYS      CXP    CXQ    CXO     120.000    3.000
 NYS      OXF    CXQ    CXO     120.000    3.000
 NYS      CXQ    OXF    HOXF    109.470    3.000
 NYS      CXQ    CXO    OXE     120.000    3.000
 NYS      CXQ    CXO    CXG     120.000    3.000
 NYS      OXE    CXO    CXG     120.000    3.000
 NYS      CXO    OXE    HOXE    109.470    3.000
 NYS      CXO    CXG    HXG     120.000    3.000
 NYS      CXO    CXG    CXN     120.000    3.000
 NYS      HXG    CXG    CXN     120.000    3.000
 NYS      CXG    CXN    CXH     120.000    3.000
 NYS      CXG    CXN    CXJ     120.000    3.000
 NYS      CXH    CXN    CXJ     120.000    3.000
 NYS      CXN    CXH    HXH     120.000    3.000
 NYS      CXN    CXH    CXP     120.000    3.000
 NYS      HXH    CXH    CXP     120.000    3.000
 NYS      CXN    CXJ    HXJ     109.470    3.000
 NYS      CXN    CXJ    OXG     109.470    3.000
 NYS      CXN    CXJ    CXI     109.470    3.000
 NYS      HXJ    CXJ    OXG     109.470    3.000
 NYS      HXJ    CXJ    CXI     108.340    3.000
 NYS      OXG    CXJ    CXI     109.470    3.000
 NYS      CXJ    OXG    HOXG    109.470    3.000
 NYS      CXJ    CXI    HXI1    109.470    3.000
 NYS      CXJ    CXI    HXI2    109.470    3.000
 NYS      CXJ    CXI    NXA     109.470    3.000
 NYS      HXI1   CXI    HXI2    107.900    3.000
 NYS      HXI1   CXI    NXA     109.470    3.000
 NYS      HXI2   CXI    NXA     109.470    3.000
 NYS      CXI    NXA    HXA2    120.000    3.000
 NYS      CXI    NXA    HXA1    120.000    3.000
 NYS      HXA2   NXA    HXA1    120.000    3.000
 NYS      CA     C      O       118.500    3.000
 NYS      CA     C      OXT     118.500    3.000
 NYS      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
 NYS      var_1    HN2    N      CA     C        175.000   20.000   1
 NYS      var_2    N      CA     CB     SG       -60.030   20.000   3
 NYS      var_3    CA     CB     SG     CXP      179.961   20.000   1
 NYS      var_4    CB     SG     CXP    CXQ      179.737   20.000   1
 NYS      CONST_1  SG     CXP    CXH    CXN      180.000    0.000   0
 NYS      CONST_2  SG     CXP    CXQ    CXO      180.000    0.000   0
 NYS      var_5    CXP    CXQ    OXF    HOXF      90.028   20.000   1
 NYS      CONST_3  CXP    CXQ    CXO    CXG        0.000    0.000   0
 NYS      var_6    CXQ    CXO    OXE    HOXE      89.948   20.000   1
 NYS      CONST_4  CXQ    CXO    CXG    CXN        0.000    0.000   0
 NYS      CONST_5  CXO    CXG    CXN    CXJ      180.000    0.000   0
 NYS      CONST_6  CXG    CXN    CXH    CXP        0.000    0.000   0
 NYS      var_7    CXG    CXN    CXJ    CXI       84.969   20.000   1
 NYS      var_8    CXN    CXJ    OXG    HOXG      59.961   20.000   1
 NYS      var_9    CXN    CXJ    CXI    NXA     -179.984   20.000   3
 NYS      var_10   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
 NYS      chir_01  CA     N      CB     C         negativ
 NYS      chir_02  CXJ    CXN    OXG    CXI       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
 NYS      plan-1    N         0.020
 NYS      plan-1    CA        0.020
 NYS      plan-1    HN1       0.020
 NYS      plan-1    HN2       0.020
 NYS      plan-2    C         0.020
 NYS      plan-2    CA        0.020
 NYS      plan-2    O         0.020
 NYS      plan-2    OXT       0.020
 NYS      plan-3    CXP       0.020
 NYS      plan-3    SG        0.020
 NYS      plan-3    CXH       0.020
 NYS      plan-3    CXQ       0.020
 NYS      plan-3    CXO       0.020
 NYS      plan-3    CXG       0.020
 NYS      plan-3    CXN       0.020
 NYS      plan-3    HXH       0.020
 NYS      plan-3    OXF       0.020
 NYS      plan-3    OXE       0.020
 NYS      plan-3    HXG       0.020
 NYS      plan-3    CXJ       0.020
 NYS      plan-4    NXA       0.020
 NYS      plan-4    CXI       0.020
 NYS      plan-4    HXA1      0.020
 NYS      plan-4    HXA2      0.020
# ------------------------------------------------------
