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
TYS      TYS 'O-SULFO-L-TYROSINE                  ' peptide            27  17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TYS
#
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
 TYS           N      N    NH2       0.000      0.000    0.000    0.000
 TYS           HN1    H    H         0.000      0.978    0.123   -0.235
 TYS           HN2    H    H         0.000     -0.490    0.738    0.492
 TYS           CA     C    CH1       0.000     -0.701   -1.236   -0.369
 TYS           HA     H    H         0.000     -0.999   -1.775    0.541
 TYS           CB     C    CH2       0.000     -1.947   -0.891   -1.188
 TYS           HB2    H    H         0.000     -2.418   -1.811   -1.539
 TYS           HB3    H    H         0.000     -1.660   -0.280   -2.046
 TYS           CG     C    CR6       0.000     -2.918   -0.125   -0.326
 TYS           CD2    C    CR16      0.000     -3.875   -0.802    0.405
 TYS           HD2    H    H         0.000     -3.926   -1.883    0.359
 TYS           CE2    C    CR16      0.000     -4.766   -0.102    1.196
 TYS           HE2    H    H         0.000     -5.516   -0.633    1.768
 TYS           CZ     C    CR6       0.000     -4.698    1.282    1.255
 TYS           CE1    C    CR16      0.000     -3.740    1.960    0.516
 TYS           HE1    H    H         0.000     -3.689    3.041    0.556
 TYS           CD1    C    CR16      0.000     -2.851    1.255   -0.273
 TYS           HD1    H    H         0.000     -2.102    1.783   -0.850
 TYS           OH     O    O2        0.000     -5.573    1.973    2.032
 TYS           S      S    ST        0.000     -6.856    2.372    1.317
 TYS           O1     O    OS        0.000     -7.552    3.243    2.198
 TYS           O2     O    OS        0.000     -6.481    2.737   -0.004
 TYS           O3     O    OH1       0.000     -7.710    1.118    1.191
 TYS           HO3    H    H         0.000     -8.555    1.190    0.763
 TYS           C      C    C         0.000      0.215   -2.107   -1.192
 TYS           O      O    OC       -0.500      1.206   -1.604   -1.766
 TYS           OXT    O    OC       -0.500     -0.017   -3.332   -1.299
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
 TYS      N      n/a    CA     START
 TYS      HN1    N      .      .
 TYS      HN2    N      .      .
 TYS      CA     N      C      .
 TYS      HA     CA     .      .
 TYS      CB     CA     CG     .
 TYS      HB2    CB     .      .
 TYS      HB3    CB     .      .
 TYS      CG     CB     CD2    .
 TYS      CD2    CG     CE2    .
 TYS      HD2    CD2    .      .
 TYS      CE2    CD2    CZ     .
 TYS      HE2    CE2    .      .
 TYS      CZ     CE2    OH     .
 TYS      CE1    CZ     CD1    .
 TYS      HE1    CE1    .      .
 TYS      CD1    CE1    HD1    .
 TYS      HD1    CD1    .      .
 TYS      OH     CZ     S      .
 TYS      S      OH     O3     .
 TYS      O1     S      .      .
 TYS      O2     S      .      .
 TYS      O3     S      HO3    .
 TYS      HO3    O3     .      .
 TYS      C      CA     .      END
 TYS      O      C      .      .
 TYS      OXT    C      .      .
 TYS      CG     CD1    .    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
 TYS      CA     N         single      1.450    0.020
 TYS      CB     CA        single      1.524    0.020
 TYS      C      CA        single      1.500    0.020
 TYS      HA     CA        single      1.099    0.020
 TYS      CG     CB        single      1.511    0.020
 TYS      HB2    CB        single      1.092    0.020
 TYS      HB3    CB        single      1.092    0.020
 TYS      CG     CD1       double      1.390    0.020
 TYS      CD2    CG        single      1.390    0.020
 TYS      CD1    CE1       single      1.390    0.020
 TYS      HD1    CD1       single      1.083    0.020
 TYS      CE2    CD2       double      1.390    0.020
 TYS      HD2    CD2       single      1.083    0.020
 TYS      CE1    CZ        double      1.390    0.020
 TYS      HE1    CE1       single      1.083    0.020
 TYS      CZ     CE2       single      1.390    0.020
 TYS      HE2    CE2       single      1.083    0.020
 TYS      OH     CZ        single      1.370    0.020
 TYS      S      OH        single      1.535    0.020
 TYS      O1     S         double      1.436    0.020
 TYS      O2     S         double      1.436    0.020
 TYS      O3     S         single      1.635    0.020
 TYS      HO3    O3        single      0.967    0.020
 TYS      O      C         deloc       1.250    0.020
 TYS      OXT    C         deloc       1.250    0.020
 TYS      HN1    N         single      1.010    0.020
 TYS      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
 TYS      HN1    N      HN2     120.000    3.000
 TYS      HN1    N      CA      120.000    3.000
 TYS      HN2    N      CA      120.000    3.000
 TYS      N      CA     HA      109.470    3.000
 TYS      N      CA     CB      109.470    3.000
 TYS      N      CA     C       109.470    3.000
 TYS      HA     CA     CB      108.340    3.000
 TYS      HA     CA     C       108.810    3.000
 TYS      CB     CA     C       109.470    3.000
 TYS      CA     CB     HB2     109.470    3.000
 TYS      CA     CB     HB3     109.470    3.000
 TYS      CA     CB     CG      109.470    3.000
 TYS      HB2    CB     HB3     107.900    3.000
 TYS      HB2    CB     CG      109.470    3.000
 TYS      HB3    CB     CG      109.470    3.000
 TYS      CB     CG     CD2     120.000    3.000
 TYS      CB     CG     CD1     120.000    3.000
 TYS      CD2    CG     CD1     120.000    3.000
 TYS      CG     CD2    HD2     120.000    3.000
 TYS      CG     CD2    CE2     120.000    3.000
 TYS      HD2    CD2    CE2     120.000    3.000
 TYS      CD2    CE2    HE2     120.000    3.000
 TYS      CD2    CE2    CZ      120.000    3.000
 TYS      HE2    CE2    CZ      120.000    3.000
 TYS      CE2    CZ     CE1     120.000    3.000
 TYS      CE2    CZ     OH      120.000    3.000
 TYS      CE1    CZ     OH      120.000    3.000
 TYS      CZ     CE1    HE1     120.000    3.000
 TYS      CZ     CE1    CD1     120.000    3.000
 TYS      HE1    CE1    CD1     120.000    3.000
 TYS      CE1    CD1    HD1     120.000    3.000
 TYS      CE1    CD1    CG      120.000    3.000
 TYS      HD1    CD1    CG      120.000    3.000
 TYS      CZ     OH     S       120.000    3.000
 TYS      OH     S      O1      109.500    3.000
 TYS      OH     S      O2      109.500    3.000
 TYS      OH     S      O3      109.500    3.000
 TYS      O1     S      O2      109.500    3.000
 TYS      O1     S      O3      109.500    3.000
 TYS      O2     S      O3      109.500    3.000
 TYS      S      O3     HO3     120.000    3.000
 TYS      CA     C      O       118.500    3.000
 TYS      CA     C      OXT     118.500    3.000
 TYS      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
 TYS      var_1    HN2    N      CA     C        175.000   20.000   1
 TYS      var_2    N      CA     CB     CG       -65.049   20.000   3
 TYS      var_3    CA     CB     CG     CD2      -90.256   20.000   2
 TYS      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 TYS      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 TYS      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 TYS      CONST_4  CD2    CE2    CZ     OH       180.000    0.000   0
 TYS      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 TYS      CONST_6  CZ     CE1    CD1    CG         0.000    0.000   0
 TYS      var_4    CE2    CZ     OH     S        -89.743   20.000   1
 TYS      var_5    CZ     OH     S      O3        75.042   20.000   1
 TYS      var_6    OH     S      O3     HO3     -179.956   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
 TYS      chir_01  CA     N      CB     C         negativ
 TYS      chir_02  S      OH     O1     O2        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
 TYS      plan-1    N         0.020
 TYS      plan-1    CA        0.020
 TYS      plan-1    HN1       0.020
 TYS      plan-1    HN2       0.020
 TYS      plan-2    CG        0.020
 TYS      plan-2    CB        0.020
 TYS      plan-2    CD1       0.020
 TYS      plan-2    CD2       0.020
 TYS      plan-2    CE1       0.020
 TYS      plan-2    CE2       0.020
 TYS      plan-2    CZ        0.020
 TYS      plan-2    HD1       0.020
 TYS      plan-2    HD2       0.020
 TYS      plan-2    HE1       0.020
 TYS      plan-2    HE2       0.020
 TYS      plan-2    OH        0.020
 TYS      plan-3    C         0.020
 TYS      plan-3    CA        0.020
 TYS      plan-3    O         0.020
 TYS      plan-3    OXT       0.020
# ------------------------------------------------------
