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
TYQ      TYQ '3-AMINO-6-HYDROXY-TYROSINE          ' peptide            26  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TYQ
#
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
 TYQ           N      N    NH2       0.000      0.000    0.000    0.000
 TYQ           HN1    H    H         0.000      0.985   -0.157    0.180
 TYQ           HN2    H    H         0.000     -0.290    0.338   -0.910
 TYQ           CA     C    CH1       0.000     -0.997   -0.259    1.048
 TYQ           HA     H    H         0.000     -1.477    0.686    1.337
 TYQ           CB     C    CH2       0.000     -2.055   -1.226    0.517
 TYQ           HB2    H    H         0.000     -2.795   -1.418    1.296
 TYQ           HB3    H    H         0.000     -1.578   -2.166    0.231
 TYQ           CG     C    CR6       0.000     -2.733   -0.620   -0.683
 TYQ           CD2    C    CR16      0.000     -2.226   -0.844   -1.949
 TYQ           HD2    H    H         0.000     -1.342   -1.456   -2.078
 TYQ           CE2    C    CR6       0.000     -2.849   -0.286   -3.056
 TYQ           N5     N    NH2       0.000     -2.334   -0.514   -4.339
 TYQ           HN52   H    H         0.000     -1.503   -1.087   -4.475
 TYQ           HN51   H    H         0.000     -2.781   -0.110   -5.161
 TYQ           CZ     C    CR6       0.000     -3.986    0.499   -2.890
 TYQ           OH     O    OH1       0.000     -4.600    1.047   -3.973
 TYQ           HH     H    H         0.000     -5.269    0.435   -4.308
 TYQ           CE1    C    CR16      0.000     -4.492    0.722   -1.620
 TYQ           HE1    H    H         0.000     -5.374    1.336   -1.489
 TYQ           CD1    C    CR6       0.000     -3.868    0.158   -0.517
 TYQ           OZ     O    OH1       0.000     -4.366    0.376    0.730
 TYQ           HZ     H    H         0.000     -5.010   -0.312    0.944
 TYQ           C      C    C         0.000     -0.318   -0.865    2.249
 TYQ           O      O    OC       -0.500      0.705   -1.570    2.100
 TYQ           OXT    O    OC       -0.500     -0.776   -0.663    3.395
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
 TYQ      N      n/a    CA     START
 TYQ      HN1    N      .      .
 TYQ      HN2    N      .      .
 TYQ      CA     N      C      .
 TYQ      HA     CA     .      .
 TYQ      CB     CA     CG     .
 TYQ      HB2    CB     .      .
 TYQ      HB3    CB     .      .
 TYQ      CG     CB     CD2    .
 TYQ      CD2    CG     CE2    .
 TYQ      HD2    CD2    .      .
 TYQ      CE2    CD2    CZ     .
 TYQ      N5     CE2    HN51   .
 TYQ      HN52   N5     .      .
 TYQ      HN51   N5     .      .
 TYQ      CZ     CE2    CE1    .
 TYQ      OH     CZ     HH     .
 TYQ      HH     OH     .      .
 TYQ      CE1    CZ     CD1    .
 TYQ      HE1    CE1    .      .
 TYQ      CD1    CE1    OZ     .
 TYQ      OZ     CD1    HZ     .
 TYQ      HZ     OZ     .      .
 TYQ      C      CA     .      END
 TYQ      O      C      .      .
 TYQ      OXT    C      .      .
 TYQ      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
 TYQ      CA     N         single      1.450    0.020
 TYQ      C      CA        single      1.500    0.020
 TYQ      CB     CA        single      1.524    0.020
 TYQ      HA     CA        single      1.099    0.020
 TYQ      O      C         deloc       1.250    0.020
 TYQ      OXT    C         deloc       1.250    0.020
 TYQ      CG     CB        single      1.511    0.020
 TYQ      HB2    CB        single      1.092    0.020
 TYQ      HB3    CB        single      1.092    0.020
 TYQ      CG     CD1       double      1.487    0.020
 TYQ      CD2    CG        single      1.390    0.020
 TYQ      CD1    CE1       single      1.390    0.020
 TYQ      OZ     CD1       single      1.362    0.020
 TYQ      CE2    CD2       double      1.390    0.020
 TYQ      HD2    CD2       single      1.083    0.020
 TYQ      CE1    CZ        double      1.390    0.020
 TYQ      HE1    CE1       single      1.083    0.020
 TYQ      CZ     CE2       single      1.487    0.020
 TYQ      N5     CE2       single      1.355    0.020
 TYQ      OH     CZ        single      1.362    0.020
 TYQ      HZ     OZ        single      0.967    0.020
 TYQ      HH     OH        single      0.967    0.020
 TYQ      HN1    N         single      1.010    0.020
 TYQ      HN2    N         single      1.010    0.020
 TYQ      HN51   N5        single      1.010    0.020
 TYQ      HN52   N5        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
 TYQ      HN1    N      HN2     120.000    3.000
 TYQ      HN1    N      CA      120.000    3.000
 TYQ      HN2    N      CA      120.000    3.000
 TYQ      N      CA     HA      109.470    3.000
 TYQ      N      CA     CB      109.470    3.000
 TYQ      N      CA     C       109.470    3.000
 TYQ      HA     CA     CB      108.340    3.000
 TYQ      HA     CA     C       108.810    3.000
 TYQ      CB     CA     C       109.470    3.000
 TYQ      CA     CB     HB2     109.470    3.000
 TYQ      CA     CB     HB3     109.470    3.000
 TYQ      CA     CB     CG      109.470    3.000
 TYQ      HB2    CB     HB3     107.900    3.000
 TYQ      HB2    CB     CG      109.470    3.000
 TYQ      HB3    CB     CG      109.470    3.000
 TYQ      CB     CG     CD2     120.000    3.000
 TYQ      CB     CG     CD1     120.000    3.000
 TYQ      CD2    CG     CD1     120.000    3.000
 TYQ      CG     CD2    HD2     120.000    3.000
 TYQ      CG     CD2    CE2     120.000    3.000
 TYQ      HD2    CD2    CE2     120.000    3.000
 TYQ      CD2    CE2    N5      120.000    3.000
 TYQ      CD2    CE2    CZ      120.000    3.000
 TYQ      N5     CE2    CZ      120.000    3.000
 TYQ      CE2    N5     HN52    120.000    3.000
 TYQ      CE2    N5     HN51    120.000    3.000
 TYQ      HN52   N5     HN51    120.000    3.000
 TYQ      CE2    CZ     OH      120.000    3.000
 TYQ      CE2    CZ     CE1     120.000    3.000
 TYQ      OH     CZ     CE1     120.000    3.000
 TYQ      CZ     OH     HH      109.470    3.000
 TYQ      CZ     CE1    HE1     120.000    3.000
 TYQ      CZ     CE1    CD1     120.000    3.000
 TYQ      HE1    CE1    CD1     120.000    3.000
 TYQ      CE1    CD1    OZ      120.000    3.000
 TYQ      CE1    CD1    CG      120.000    3.000
 TYQ      OZ     CD1    CG      120.000    3.000
 TYQ      CD1    OZ     HZ      109.470    3.000
 TYQ      CA     C      O       118.500    3.000
 TYQ      CA     C      OXT     118.500    3.000
 TYQ      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
 TYQ      var_1    HN2    N      CA     C        175.000   20.000   1
 TYQ      var_2    N      CA     CB     CG       -59.950   20.000   3
 TYQ      var_3    CA     CB     CG     CD2       90.029   20.000   2
 TYQ      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 TYQ      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 TYQ      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 TYQ      CONST_4  CD2    CE2    N5     HN51     180.000    0.000   0
 TYQ      CONST_5  CD2    CE2    CZ     CE1        0.000    0.000   0
 TYQ      var_4    CE2    CZ     OH     HH        90.016   20.000   1
 TYQ      CONST_6  CE2    CZ     CE1    CD1        0.000    0.000   0
 TYQ      CONST_7  CZ     CE1    CD1    OZ       180.000    0.000   0
 TYQ      var_5    CE1    CD1    OZ     HZ        89.951   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
 TYQ      chir_01  CA     N      C      CB        positiv
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
 TYQ      plan-1    N         0.020
 TYQ      plan-1    CA        0.020
 TYQ      plan-1    HN1       0.020
 TYQ      plan-1    HN2       0.020
 TYQ      plan-2    C         0.020
 TYQ      plan-2    CA        0.020
 TYQ      plan-2    O         0.020
 TYQ      plan-2    OXT       0.020
 TYQ      plan-3    CG        0.020
 TYQ      plan-3    CB        0.020
 TYQ      plan-3    CD1       0.020
 TYQ      plan-3    CD2       0.020
 TYQ      plan-3    CE1       0.020
 TYQ      plan-3    CE2       0.020
 TYQ      plan-3    CZ        0.020
 TYQ      plan-3    OZ        0.020
 TYQ      plan-3    HD2       0.020
 TYQ      plan-3    HE1       0.020
 TYQ      plan-3    N5        0.020
 TYQ      plan-3    OH        0.020
 TYQ      plan-3    HN52      0.020
 TYQ      plan-3    HN51      0.020
 TYQ      plan-4    N5        0.020
 TYQ      plan-4    CE2       0.020
 TYQ      plan-4    HN51      0.020
 TYQ      plan-4    HN52      0.020
# ------------------------------------------------------
