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
TYB      TYB 'TYROSINAL                           ' non-polymer        23  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TYB
#
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
 TYB           O      O    O         0.000      0.000    0.000    0.000
 TYB           C      C    C1        0.000     -1.035   -0.037    0.619
 TYB           HC     H    H         0.000     -1.034   -0.335    1.654
 TYB           CA     C    CH1       0.000     -2.331    0.334   -0.056
 TYB           HA     H    H         0.000     -2.785    1.188    0.466
 TYB           N      N    NH2       0.000     -2.067    0.700   -1.454
 TYB           H2     H    H         0.000     -2.303    1.625   -1.794
 TYB           H      H    H         0.000     -1.647    0.030   -2.087
 TYB           CB     C    CH2       0.000     -3.288   -0.858   -0.014
 TYB           HB2    H    H         0.000     -3.483   -1.130    1.026
 TYB           HB3    H    H         0.000     -2.836   -1.706   -0.532
 TYB           CG     C    CR6       0.000     -4.582   -0.486   -0.689
 TYB           CD2    C    CR16      0.000     -5.613    0.064    0.051
 TYB           HD2    H    H         0.000     -5.491    0.224    1.115
 TYB           CE2    C    CR16      0.000     -6.799    0.410   -0.567
 TYB           HE2    H    H         0.000     -7.603    0.849    0.010
 TYB           CZ     C    CR6       0.000     -6.961    0.193   -1.927
 TYB           OH     O    OH1       0.000     -8.129    0.528   -2.535
 TYB           HH     H    H         0.000     -8.733   -0.226   -2.508
 TYB           CE1    C    CR16      0.000     -5.927   -0.364   -2.665
 TYB           HE1    H    H         0.000     -6.050   -0.532   -3.728
 TYB           CD1    C    CR16      0.000     -4.741   -0.704   -2.044
 TYB           HD1    H    H         0.000     -3.934   -1.141   -2.620
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
 TYB      O      n/a    C      START
 TYB      C      O      CA     .
 TYB      HC     C      .      .
 TYB      CA     C      CB     .
 TYB      HA     CA     .      .
 TYB      N      CA     H      .
 TYB      H2     N      .      .
 TYB      H      N      .      .
 TYB      CB     CA     CG     .
 TYB      HB2    CB     .      .
 TYB      HB3    CB     .      .
 TYB      CG     CB     CD2    .
 TYB      CD2    CG     CE2    .
 TYB      HD2    CD2    .      .
 TYB      CE2    CD2    CZ     .
 TYB      HE2    CE2    .      .
 TYB      CZ     CE2    CE1    .
 TYB      OH     CZ     HH     .
 TYB      HH     OH     .      .
 TYB      CE1    CZ     CD1    .
 TYB      HE1    CE1    .      .
 TYB      CD1    CE1    HD1    .
 TYB      HD1    CD1    .      END
 TYB      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
 TYB      N      CA        single      1.450    0.020
 TYB      H      N         single      1.010    0.020
 TYB      H2     N         single      1.010    0.020
 TYB      CA     C         single      1.510    0.020
 TYB      CB     CA        single      1.524    0.020
 TYB      HA     CA        single      1.099    0.020
 TYB      C      O         double      1.220    0.020
 TYB      HC     C         single      1.077    0.020
 TYB      CG     CB        single      1.511    0.020
 TYB      HB2    CB        single      1.092    0.020
 TYB      HB3    CB        single      1.092    0.020
 TYB      CG     CD1       double      1.390    0.020
 TYB      CD2    CG        single      1.390    0.020
 TYB      CD1    CE1       single      1.390    0.020
 TYB      HD1    CD1       single      1.083    0.020
 TYB      CE2    CD2       double      1.390    0.020
 TYB      HD2    CD2       single      1.083    0.020
 TYB      CE1    CZ        double      1.390    0.020
 TYB      HE1    CE1       single      1.083    0.020
 TYB      CZ     CE2       single      1.390    0.020
 TYB      HE2    CE2       single      1.083    0.020
 TYB      OH     CZ        single      1.362    0.020
 TYB      HH     OH        single      0.967    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
 TYB      O      C      HC      123.000    3.000
 TYB      O      C      CA      120.500    3.000
 TYB      HC     C      CA      120.000    3.000
 TYB      C      CA     HA      108.810    3.000
 TYB      C      CA     N       109.470    3.000
 TYB      C      CA     CB      109.470    3.000
 TYB      HA     CA     N       109.470    3.000
 TYB      HA     CA     CB      108.340    3.000
 TYB      N      CA     CB      109.470    3.000
 TYB      CA     N      H2      120.000    3.000
 TYB      CA     N      H       120.000    3.000
 TYB      H2     N      H       120.000    3.000
 TYB      CA     CB     HB2     109.470    3.000
 TYB      CA     CB     HB3     109.470    3.000
 TYB      CA     CB     CG      109.470    3.000
 TYB      HB2    CB     HB3     107.900    3.000
 TYB      HB2    CB     CG      109.470    3.000
 TYB      HB3    CB     CG      109.470    3.000
 TYB      CB     CG     CD2     120.000    3.000
 TYB      CB     CG     CD1     120.000    3.000
 TYB      CD2    CG     CD1     120.000    3.000
 TYB      CG     CD2    HD2     120.000    3.000
 TYB      CG     CD2    CE2     120.000    3.000
 TYB      HD2    CD2    CE2     120.000    3.000
 TYB      CD2    CE2    HE2     120.000    3.000
 TYB      CD2    CE2    CZ      120.000    3.000
 TYB      HE2    CE2    CZ      120.000    3.000
 TYB      CE2    CZ     OH      120.000    3.000
 TYB      CE2    CZ     CE1     120.000    3.000
 TYB      OH     CZ     CE1     120.000    3.000
 TYB      CZ     OH     HH      109.470    3.000
 TYB      CZ     CE1    HE1     120.000    3.000
 TYB      CZ     CE1    CD1     120.000    3.000
 TYB      HE1    CE1    CD1     120.000    3.000
 TYB      CE1    CD1    HD1     120.000    3.000
 TYB      CE1    CD1    CG      120.000    3.000
 TYB      HD1    CD1    CG      120.000    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
 TYB      var_1    O      C      CA     CB       120.024   20.000   1
 TYB      var_2    C      CA     N      H         59.983   20.000   1
 TYB      var_3    C      CA     CB     CG      -179.996   20.000   3
 TYB      var_4    CA     CB     CG     CD2      -90.364   20.000   2
 TYB      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 TYB      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 TYB      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 TYB      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 TYB      var_5    CE2    CZ     OH     HH       -89.973   20.000   1
 TYB      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 TYB      CONST_6  CZ     CE1    CD1    CG         0.000    0.000   0
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
 TYB      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
 TYB      plan-1    N         0.020
 TYB      plan-1    CA        0.020
 TYB      plan-1    H         0.020
 TYB      plan-1    H2        0.020
 TYB      plan-2    C         0.020
 TYB      plan-2    CA        0.020
 TYB      plan-2    O         0.020
 TYB      plan-2    HC        0.020
 TYB      plan-3    CG        0.020
 TYB      plan-3    CB        0.020
 TYB      plan-3    CD1       0.020
 TYB      plan-3    CD2       0.020
 TYB      plan-3    CE1       0.020
 TYB      plan-3    CE2       0.020
 TYB      plan-3    CZ        0.020
 TYB      plan-3    HD1       0.020
 TYB      plan-3    HD2       0.020
 TYB      plan-3    HE1       0.020
 TYB      plan-3    HE2       0.020
 TYB      plan-3    OH        0.020
# ------------------------------------------------------
