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
TYI      TYI '3,5-DIIODOTYROSINE                  ' peptide            23  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TYI
#
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
 TYI           N      N    NH2       0.000      0.000    0.000    0.000
 TYI           HN1    H    H         0.000      1.004    0.021   -0.135
 TYI           HN2    H    H         0.000     -0.605    0.417   -0.698
 TYI           CA     C    CH1       0.000     -0.573   -0.629    1.195
 TYI           HA     H    H         0.000     -1.075    0.134    1.806
 TYI           CB     C    CH2       0.000     -1.588   -1.693    0.775
 TYI           HB2    H    H         0.000     -2.014   -2.161    1.665
 TYI           HB3    H    H         0.000     -1.089   -2.453    0.170
 TYI           CG     C    CR6       0.000     -2.687   -1.049   -0.030
 TYI           CD2    C    CR16      0.000     -3.815   -0.565    0.607
 TYI           HD2    H    H         0.000     -3.909   -0.653    1.682
 TYI           CE2    C    CR6       0.000     -4.821    0.032   -0.128
 TYI           CZ     C    CR6       0.000     -4.705    0.133   -1.506
 TYI           OH     O    OH1       0.000     -5.696    0.713   -2.233
 TYI           HH     H    H         0.000     -6.337    0.039   -2.498
 TYI           CE1    C    CR6       0.000     -3.575   -0.360   -2.143
 TYI           I1     I    I         0.000     -3.394   -0.211   -4.225
 TYI           CD1    C    CR16      0.000     -2.569   -0.951   -1.403
 TYI           HD1    H    H         0.000     -1.687   -1.337   -1.899
 TYI           I2     I    I         0.000     -6.526    0.773    0.836
 TYI           C      C    C         0.000      0.526   -1.273    2.001
 TYI           O      O    OC       -0.500      1.545   -1.717    1.427
 TYI           OXT    O    OC       -0.500      0.420   -1.363    3.244
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
 TYI      N      n/a    CA     START
 TYI      HN1    N      .      .
 TYI      HN2    N      .      .
 TYI      CA     N      C      .
 TYI      HA     CA     .      .
 TYI      CB     CA     CG     .
 TYI      HB2    CB     .      .
 TYI      HB3    CB     .      .
 TYI      CG     CB     CD2    .
 TYI      CD2    CG     CE2    .
 TYI      HD2    CD2    .      .
 TYI      CE2    CD2    I2     .
 TYI      CZ     CE2    CE1    .
 TYI      OH     CZ     HH     .
 TYI      HH     OH     .      .
 TYI      CE1    CZ     CD1    .
 TYI      I1     CE1    .      .
 TYI      CD1    CE1    HD1    .
 TYI      HD1    CD1    .      .
 TYI      I2     CE2    .      .
 TYI      C      CA     .      END
 TYI      O      C      .      .
 TYI      OXT    C      .      .
 TYI      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
 TYI      CA     N         single      1.450    0.020
 TYI      CB     CA        single      1.524    0.020
 TYI      C      CA        single      1.500    0.020
 TYI      HA     CA        single      1.099    0.020
 TYI      CG     CB        single      1.511    0.020
 TYI      HB2    CB        single      1.092    0.020
 TYI      HB3    CB        single      1.092    0.020
 TYI      CG     CD1       double      1.390    0.020
 TYI      CD2    CG        single      1.390    0.020
 TYI      CD1    CE1       single      1.390    0.020
 TYI      HD1    CD1       single      1.083    0.020
 TYI      CE1    CZ        double      1.487    0.020
 TYI      I1     CE1       single      2.090    0.020
 TYI      CE2    CD2       double      1.390    0.020
 TYI      HD2    CD2       single      1.083    0.020
 TYI      CZ     CE2       single      1.487    0.020
 TYI      I2     CE2       single      2.090    0.020
 TYI      OH     CZ        single      1.362    0.020
 TYI      HH     OH        single      0.967    0.020
 TYI      O      C         deloc       1.250    0.020
 TYI      OXT    C         deloc       1.250    0.020
 TYI      HN1    N         single      1.010    0.020
 TYI      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
 TYI      HN1    N      HN2     120.000    3.000
 TYI      HN1    N      CA      120.000    3.000
 TYI      HN2    N      CA      120.000    3.000
 TYI      N      CA     HA      109.470    3.000
 TYI      N      CA     CB      109.470    3.000
 TYI      N      CA     C       109.470    3.000
 TYI      HA     CA     CB      108.340    3.000
 TYI      HA     CA     C       108.810    3.000
 TYI      CB     CA     C       109.470    3.000
 TYI      CA     CB     HB2     109.470    3.000
 TYI      CA     CB     HB3     109.470    3.000
 TYI      CA     CB     CG      109.470    3.000
 TYI      HB2    CB     HB3     107.900    3.000
 TYI      HB2    CB     CG      109.470    3.000
 TYI      HB3    CB     CG      109.470    3.000
 TYI      CB     CG     CD2     120.000    3.000
 TYI      CB     CG     CD1     120.000    3.000
 TYI      CD2    CG     CD1     120.000    3.000
 TYI      CG     CD2    HD2     120.000    3.000
 TYI      CG     CD2    CE2     120.000    3.000
 TYI      HD2    CD2    CE2     120.000    3.000
 TYI      CD2    CE2    CZ      120.000    3.000
 TYI      CD2    CE2    I2      120.000    3.000
 TYI      CZ     CE2    I2      120.000    3.000
 TYI      CE2    CZ     OH      120.000    3.000
 TYI      CE2    CZ     CE1     120.000    3.000
 TYI      OH     CZ     CE1     120.000    3.000
 TYI      CZ     OH     HH      109.470    3.000
 TYI      CZ     CE1    I1      120.000    3.000
 TYI      CZ     CE1    CD1     120.000    3.000
 TYI      I1     CE1    CD1     120.000    3.000
 TYI      CE1    CD1    HD1     120.000    3.000
 TYI      CE1    CD1    CG      120.000    3.000
 TYI      HD1    CD1    CG      120.000    3.000
 TYI      CA     C      O       118.500    3.000
 TYI      CA     C      OXT     118.500    3.000
 TYI      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
 TYI      var_1    HN2    N      CA     C        175.000   20.000   1
 TYI      var_2    N      CA     CB     CG       -59.944   20.000   3
 TYI      var_3    CA     CB     CG     CD2      -90.333   20.000   2
 TYI      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 TYI      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 TYI      CONST_3  CG     CD2    CE2    I2       180.000    0.000   0
 TYI      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 TYI      var_4    CE2    CZ     OH     HH       -89.975   20.000   1
 TYI      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 TYI      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
 TYI      chir_01  CA     N      CB     C         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
 TYI      plan-1    N         0.020
 TYI      plan-1    CA        0.020
 TYI      plan-1    HN1       0.020
 TYI      plan-1    HN2       0.020
 TYI      plan-2    CG        0.020
 TYI      plan-2    CB        0.020
 TYI      plan-2    CD1       0.020
 TYI      plan-2    CD2       0.020
 TYI      plan-2    CE1       0.020
 TYI      plan-2    CE2       0.020
 TYI      plan-2    CZ        0.020
 TYI      plan-2    HD1       0.020
 TYI      plan-2    I1        0.020
 TYI      plan-2    HD2       0.020
 TYI      plan-2    I2        0.020
 TYI      plan-2    OH        0.020
 TYI      plan-3    C         0.020
 TYI      plan-3    CA        0.020
 TYI      plan-3    O         0.020
 TYI      plan-3    OXT       0.020
# ------------------------------------------------------
