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
DTY      DTY 'D-TYROSINE                          ' peptide            23  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DTY
#
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
 DTY           N      N    NH2       0.000      0.000    0.000    0.000
 DTY           HN1    H    H         0.000      0.746   -0.622    0.272
 DTY           HN2    H    H         0.000     -0.569    0.449    0.702
 DTY           CA     C    CH1       0.000     -0.254    0.249   -1.398
 DTY           HA     H    H         0.000     -0.193    1.332   -1.569
 DTY           CB     C    CH2       0.000     -1.657   -0.221   -1.802
 DTY           HB2    H    H         0.000     -2.331   -0.008   -0.970
 DTY           HB3    H    H         0.000     -1.612   -1.300   -1.966
 DTY           CG     C    CR6       0.000     -2.168    0.458   -3.051
 DTY           CD2    C    CR16      0.000     -1.910   -0.111   -4.287
 DTY           HD2    H    H         0.000     -1.347   -1.034   -4.357
 DTY           CE2    C    CR16      0.000     -2.383    0.516   -5.441
 DTY           HE2    H    H         0.000     -2.188    0.079   -6.413
 DTY           CZ     C    CR6       0.000     -3.105    1.704   -5.342
 DTY           OH     O    OH1       0.000     -3.568    2.315   -6.467
 DTY           HH     H    H         0.000     -3.062    3.124   -6.625
 DTY           CE1    C    CR16      0.000     -3.357    2.265   -4.090
 DTY           HE1    H    H         0.000     -3.919    3.188   -4.014
 DTY           CD1    C    CR16      0.000     -2.885    1.638   -2.937
 DTY           HD1    H    H         0.000     -3.077    2.069   -1.962
 DTY           C      C    C         0.000      0.793   -0.428   -2.271
 DTY           O      O    OC       -0.500      1.312   -1.529   -1.982
 DTY           OXT    O    OC       -0.500      1.094    0.198   -3.311
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
 DTY      N      n/a    CA     START
 DTY      HN1    N      .      .
 DTY      HN2    N      .      .
 DTY      CA     N      C      .
 DTY      HA     CA     .      .
 DTY      CB     CA     CG     .
 DTY      HB2    CB     .      .
 DTY      HB3    CB     .      .
 DTY      CG     CB     CD2    .
 DTY      CD2    CG     CE2    .
 DTY      HD2    CD2    .      .
 DTY      CE2    CD2    CZ     .
 DTY      HE2    CE2    .      .
 DTY      CZ     CE2    CE1    .
 DTY      OH     CZ     HH     .
 DTY      HH     OH     .      .
 DTY      CE1    CZ     CD1    .
 DTY      HE1    CE1    .      .
 DTY      CD1    CE1    HD1    .
 DTY      HD1    CD1    .      .
 DTY      C      CA     .      END
 DTY      O      C      .      .
 DTY      OXT    C      .      .
 DTY      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
 DTY      CA     N         single      1.450    0.020
 DTY      C      CA        single      1.500    0.020
 DTY      CB     CA        single      1.524    0.020
 DTY      HA     CA        single      1.099    0.020
 DTY      O      C         deloc       1.250    0.020
 DTY      OXT    C         deloc       1.250    0.020
 DTY      CG     CB        single      1.511    0.020
 DTY      HB2    CB        single      1.092    0.020
 DTY      HB3    CB        single      1.092    0.020
 DTY      CG     CD1       double      1.390    0.020
 DTY      CD2    CG        single      1.390    0.020
 DTY      CD1    CE1       single      1.390    0.020
 DTY      HD1    CD1       single      1.083    0.020
 DTY      CE2    CD2       double      1.390    0.020
 DTY      HD2    CD2       single      1.083    0.020
 DTY      CE1    CZ        double      1.390    0.020
 DTY      HE1    CE1       single      1.083    0.020
 DTY      CZ     CE2       single      1.390    0.020
 DTY      HE2    CE2       single      1.083    0.020
 DTY      OH     CZ        single      1.362    0.020
 DTY      HH     OH        single      0.967    0.020
 DTY      HN1    N         single      1.010    0.020
 DTY      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
 DTY      HN1    N      HN2     120.000    3.000
 DTY      HN1    N      CA      120.000    3.000
 DTY      HN2    N      CA      120.000    3.000
 DTY      N      CA     HA      109.470    3.000
 DTY      N      CA     CB      109.470    3.000
 DTY      N      CA     C       109.470    3.000
 DTY      HA     CA     CB      108.340    3.000
 DTY      HA     CA     C       108.810    3.000
 DTY      CB     CA     C       109.470    3.000
 DTY      CA     CB     HB2     109.470    3.000
 DTY      CA     CB     HB3     109.470    3.000
 DTY      CA     CB     CG      109.470    3.000
 DTY      HB2    CB     HB3     107.900    3.000
 DTY      HB2    CB     CG      109.470    3.000
 DTY      HB3    CB     CG      109.470    3.000
 DTY      CB     CG     CD2     120.000    3.000
 DTY      CB     CG     CD1     120.000    3.000
 DTY      CD2    CG     CD1     120.000    3.000
 DTY      CG     CD2    HD2     120.000    3.000
 DTY      CG     CD2    CE2     120.000    3.000
 DTY      HD2    CD2    CE2     120.000    3.000
 DTY      CD2    CE2    HE2     120.000    3.000
 DTY      CD2    CE2    CZ      120.000    3.000
 DTY      HE2    CE2    CZ      120.000    3.000
 DTY      CE2    CZ     OH      120.000    3.000
 DTY      CE2    CZ     CE1     120.000    3.000
 DTY      OH     CZ     CE1     120.000    3.000
 DTY      CZ     OH     HH      109.470    3.000
 DTY      CZ     CE1    HE1     120.000    3.000
 DTY      CZ     CE1    CD1     120.000    3.000
 DTY      HE1    CE1    CD1     120.000    3.000
 DTY      CE1    CD1    HD1     120.000    3.000
 DTY      CE1    CD1    CG      120.000    3.000
 DTY      HD1    CD1    CG      120.000    3.000
 DTY      CA     C      O       118.500    3.000
 DTY      CA     C      OXT     118.500    3.000
 DTY      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
 DTY      var_1    HN2    N      CA     C        175.000   20.000   1
 DTY      var_2    N      CA     CB     CG       158.210   20.000   3
 DTY      var_3    CA     CB     CG     CD2       89.995   20.000   2
 DTY      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 DTY      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 DTY      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 DTY      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 DTY      var_4    CE2    CZ     OH     HH      -108.788   20.000   1
 DTY      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 DTY      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
 DTY      chir_01  CA     N      C      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
 DTY      plan-1    N         0.020
 DTY      plan-1    CA        0.020
 DTY      plan-1    HN1       0.020
 DTY      plan-1    HN2       0.020
 DTY      plan-2    C         0.020
 DTY      plan-2    CA        0.020
 DTY      plan-2    O         0.020
 DTY      plan-2    OXT       0.020
 DTY      plan-3    CG        0.020
 DTY      plan-3    CB        0.020
 DTY      plan-3    CD1       0.020
 DTY      plan-3    CD2       0.020
 DTY      plan-3    CE1       0.020
 DTY      plan-3    CE2       0.020
 DTY      plan-3    CZ        0.020
 DTY      plan-3    HD1       0.020
 DTY      plan-3    HD2       0.020
 DTY      plan-3    HE1       0.020
 DTY      plan-3    HE2       0.020
 DTY      plan-3    OH        0.020
# ------------------------------------------------------
