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
IYT      IYT 'N-ALPHA-ACETYL-3,5-DIIODOTYROSYL-D-T' non-polymer        42  25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IYT
#
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
 IYT           OX2    O    OC       -0.500      0.000    0.000    0.000
 IYT           CT     C    C         0.000      0.238   -1.113    0.519
 IYT           OX1    O    OC       -0.500      1.416   -1.444    0.778
 IYT           CAT    C    CH1       0.000     -0.896   -2.055    0.832
 IYT           HAT    H    H         0.000     -0.756   -2.994    0.278
 IYT           CBT    C    CH1       0.000     -0.916   -2.348    2.334
 IYT           HBT    H    H         0.000     -1.795   -2.962    2.576
 IYT           CGT    C    CH3       0.000      0.357   -3.102    2.724
 IYT           HGT3   H    H         0.000      0.406   -4.015    2.189
 IYT           HGT2   H    H         0.000      1.204   -2.511    2.491
 IYT           HGT1   H    H         0.000      0.344   -3.304    3.764
 IYT           OGT    O    OH1       0.000     -0.981   -1.117    3.058
 IYT           HGT    H    H         0.000     -0.994   -1.302    4.007
 IYT           NT     N    NH1       0.000     -2.166   -1.440    0.438
 IYT           HNT    H    H         0.000     -2.246   -0.435    0.389
 IYT           C      C    C         0.000     -3.227   -2.216    0.141
 IYT           O      O    O         0.000     -3.131   -3.423    0.202
 IYT           CA     C    CH1       0.000     -4.533   -1.584   -0.264
 IYT           HA     H    H         0.000     -4.335   -0.726   -0.923
 IYT           N      N    NH1       0.000     -5.352   -2.568   -0.976
 IYT           H      H    H         0.000     -5.641   -2.391   -1.928
 IYT           CN     C    C         0.000     -5.721   -3.709   -0.361
 IYT           ON     O    O         0.000     -5.374   -3.921    0.781
 IYT           CAN    C    CH3       0.000     -6.563   -4.722   -1.093
 IYT           HAN3   H    H         0.000     -6.040   -5.642   -1.151
 IYT           HAN2   H    H         0.000     -7.474   -4.868   -0.573
 IYT           HAN1   H    H         0.000     -6.769   -4.372   -2.072
 IYT           CB     C    CH2       0.000     -5.278   -1.106    0.983
 IYT           HB2    H    H         0.000     -4.632   -0.442    1.560
 IYT           HB3    H    H         0.000     -5.551   -1.968    1.595
 IYT           CG     C    CR6       0.000     -6.524   -0.366    0.571
 IYT           CD2    C    CR16      0.000     -6.479    1.001    0.365
 IYT           HD2    H    H         0.000     -5.548    1.538    0.504
 IYT           CE2    C    CR6       0.000     -7.619    1.682   -0.018
 IYT           I2     I    I         0.000     -7.545    3.751   -0.337
 IYT           CZ     C    CR6       0.000     -8.812    0.995   -0.185
 IYT           OH     O    OH1       0.000     -9.936    1.663   -0.556
 IYT           HH     H    H         0.000    -10.406    1.964    0.233
 IYT           CE1    C    CR6       0.000     -8.857   -0.375    0.029
 IYT           I1     I    I         0.000    -10.658   -1.418   -0.222
 IYT           CD1    C    CR16      0.000     -7.713   -1.052    0.406
 IYT           HD1    H    H         0.000     -7.747   -2.122    0.573
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
 IYT      OX2    n/a    CT     START
 IYT      CT     OX2    CAT    .
 IYT      OX1    CT     .      .
 IYT      CAT    CT     NT     .
 IYT      HAT    CAT    .      .
 IYT      CBT    CAT    OGT    .
 IYT      HBT    CBT    .      .
 IYT      CGT    CBT    HGT1   .
 IYT      HGT3   CGT    .      .
 IYT      HGT2   CGT    .      .
 IYT      HGT1   CGT    .      .
 IYT      OGT    CBT    HGT    .
 IYT      HGT    OGT    .      .
 IYT      NT     CAT    C      .
 IYT      HNT    NT     .      .
 IYT      C      NT     CA     .
 IYT      O      C      .      .
 IYT      CA     C      CB     .
 IYT      HA     CA     .      .
 IYT      N      CA     CN     .
 IYT      H      N      .      .
 IYT      CN     N      CAN    .
 IYT      ON     CN     .      .
 IYT      CAN    CN     HAN1   .
 IYT      HAN3   CAN    .      .
 IYT      HAN2   CAN    .      .
 IYT      HAN1   CAN    .      .
 IYT      CB     CA     CG     .
 IYT      HB2    CB     .      .
 IYT      HB3    CB     .      .
 IYT      CG     CB     CD2    .
 IYT      CD2    CG     CE2    .
 IYT      HD2    CD2    .      .
 IYT      CE2    CD2    CZ     .
 IYT      I2     CE2    .      .
 IYT      CZ     CE2    CE1    .
 IYT      OH     CZ     HH     .
 IYT      HH     OH     .      .
 IYT      CE1    CZ     CD1    .
 IYT      I1     CE1    .      .
 IYT      CD1    CE1    HD1    .
 IYT      HD1    CD1    .      END
 IYT      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
 IYT      CAN    CN        single      1.500    0.020
 IYT      HAN1   CAN       single      1.059    0.020
 IYT      HAN2   CAN       single      1.059    0.020
 IYT      HAN3   CAN       single      1.059    0.020
 IYT      ON     CN        double      1.220    0.020
 IYT      CN     N         single      1.330    0.020
 IYT      N      CA        single      1.450    0.020
 IYT      H      N         single      1.010    0.020
 IYT      CB     CA        single      1.524    0.020
 IYT      CA     C         single      1.500    0.020
 IYT      HA     CA        single      1.099    0.020
 IYT      CG     CB        single      1.511    0.020
 IYT      HB2    CB        single      1.092    0.020
 IYT      HB3    CB        single      1.092    0.020
 IYT      CG     CD1       double      1.390    0.020
 IYT      CD2    CG        single      1.390    0.020
 IYT      CD1    CE1       single      1.390    0.020
 IYT      HD1    CD1       single      1.083    0.020
 IYT      CE1    CZ        double      1.487    0.020
 IYT      I1     CE1       single      2.090    0.020
 IYT      CE2    CD2       double      1.390    0.020
 IYT      HD2    CD2       single      1.083    0.020
 IYT      CZ     CE2       single      1.487    0.020
 IYT      I2     CE2       single      2.090    0.020
 IYT      OH     CZ        single      1.362    0.020
 IYT      HH     OH        single      0.967    0.020
 IYT      O      C         double      1.220    0.020
 IYT      C      NT        single      1.330    0.020
 IYT      NT     CAT       single      1.450    0.020
 IYT      HNT    NT        single      1.010    0.020
 IYT      CBT    CAT       single      1.524    0.020
 IYT      CAT    CT        single      1.500    0.020
 IYT      HAT    CAT       single      1.099    0.020
 IYT      OGT    CBT       single      1.432    0.020
 IYT      CGT    CBT       single      1.524    0.020
 IYT      HBT    CBT       single      1.099    0.020
 IYT      HGT    OGT       single      0.967    0.020
 IYT      HGT1   CGT       single      1.059    0.020
 IYT      HGT2   CGT       single      1.059    0.020
 IYT      HGT3   CGT       single      1.059    0.020
 IYT      OX1    CT        deloc       1.250    0.020
 IYT      CT     OX2       deloc       1.250    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
 IYT      OX2    CT     OX1     123.000    3.000
 IYT      OX2    CT     CAT     118.500    3.000
 IYT      OX1    CT     CAT     118.500    3.000
 IYT      CT     CAT    HAT     108.810    3.000
 IYT      CT     CAT    CBT     109.470    3.000
 IYT      CT     CAT    NT      111.600    3.000
 IYT      HAT    CAT    CBT     108.340    3.000
 IYT      HAT    CAT    NT      108.550    3.000
 IYT      CBT    CAT    NT      110.000    3.000
 IYT      CAT    CBT    HBT     108.340    3.000
 IYT      CAT    CBT    CGT     111.000    3.000
 IYT      CAT    CBT    OGT     109.470    3.000
 IYT      HBT    CBT    CGT     108.340    3.000
 IYT      HBT    CBT    OGT     109.470    3.000
 IYT      CGT    CBT    OGT     109.470    3.000
 IYT      CBT    CGT    HGT3    109.470    3.000
 IYT      CBT    CGT    HGT2    109.470    3.000
 IYT      CBT    CGT    HGT1    109.470    3.000
 IYT      HGT3   CGT    HGT2    109.470    3.000
 IYT      HGT3   CGT    HGT1    109.470    3.000
 IYT      HGT2   CGT    HGT1    109.470    3.000
 IYT      CBT    OGT    HGT     109.470    3.000
 IYT      CAT    NT     HNT     118.500    3.000
 IYT      CAT    NT     C       121.500    3.000
 IYT      HNT    NT     C       120.000    3.000
 IYT      NT     C      O       123.000    3.000
 IYT      NT     C      CA      116.500    3.000
 IYT      O      C      CA      120.500    3.000
 IYT      C      CA     HA      108.810    3.000
 IYT      C      CA     N       111.600    3.000
 IYT      C      CA     CB      109.470    3.000
 IYT      HA     CA     N       108.550    3.000
 IYT      HA     CA     CB      108.340    3.000
 IYT      N      CA     CB      110.000    3.000
 IYT      CA     N      H       118.500    3.000
 IYT      CA     N      CN      121.500    3.000
 IYT      H      N      CN      120.000    3.000
 IYT      N      CN     ON      123.000    3.000
 IYT      N      CN     CAN     116.500    3.000
 IYT      ON     CN     CAN     123.000    3.000
 IYT      CN     CAN    HAN3    109.470    3.000
 IYT      CN     CAN    HAN2    109.470    3.000
 IYT      CN     CAN    HAN1    109.470    3.000
 IYT      HAN3   CAN    HAN2    109.470    3.000
 IYT      HAN3   CAN    HAN1    109.470    3.000
 IYT      HAN2   CAN    HAN1    109.470    3.000
 IYT      CA     CB     HB2     109.470    3.000
 IYT      CA     CB     HB3     109.470    3.000
 IYT      CA     CB     CG      109.470    3.000
 IYT      HB2    CB     HB3     107.900    3.000
 IYT      HB2    CB     CG      109.470    3.000
 IYT      HB3    CB     CG      109.470    3.000
 IYT      CB     CG     CD2     120.000    3.000
 IYT      CB     CG     CD1     120.000    3.000
 IYT      CD2    CG     CD1     120.000    3.000
 IYT      CG     CD2    HD2     120.000    3.000
 IYT      CG     CD2    CE2     120.000    3.000
 IYT      HD2    CD2    CE2     120.000    3.000
 IYT      CD2    CE2    I2      120.000    3.000
 IYT      CD2    CE2    CZ      120.000    3.000
 IYT      I2     CE2    CZ      120.000    3.000
 IYT      CE2    CZ     OH      120.000    3.000
 IYT      CE2    CZ     CE1     120.000    3.000
 IYT      OH     CZ     CE1     120.000    3.000
 IYT      CZ     OH     HH      109.470    3.000
 IYT      CZ     CE1    I1      120.000    3.000
 IYT      CZ     CE1    CD1     120.000    3.000
 IYT      I1     CE1    CD1     120.000    3.000
 IYT      CE1    CD1    HD1     120.000    3.000
 IYT      CE1    CD1    CG      120.000    3.000
 IYT      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
 IYT      var_1    OX2    CT     CAT    NT         0.006   20.000   3
 IYT      var_2    CT     CAT    CBT    OGT       55.008   20.000   3
 IYT      var_3    CAT    CBT    CGT    HGT1     179.939   20.000   3
 IYT      var_4    CAT    CBT    OGT    HGT     -179.987   20.000   1
 IYT      var_5    CT     CAT    NT     C        154.949   20.000   3
 IYT      CONST_1  CAT    NT     C      CA       180.000    0.000   0
 IYT      var_6    NT     C      CA     CB       -79.941   20.000   3
 IYT      var_7    C      CA     N      CN        60.001   20.000   3
 IYT      CONST_2  CA     N      CN     CAN      180.000    0.000   0
 IYT      var_8    N      CN     CAN    HAN1      -0.010   20.000   1
 IYT      var_9    C      CA     CB     CG       175.014   20.000   3
 IYT      var_10   CA     CB     CG     CD2      -90.295   20.000   2
 IYT      CONST_3  CB     CG     CD1    CE1      180.000    0.000   0
 IYT      CONST_4  CB     CG     CD2    CE2      180.000    0.000   0
 IYT      CONST_5  CG     CD2    CE2    CZ         0.000    0.000   0
 IYT      CONST_6  CD2    CE2    CZ     CE1        0.000    0.000   0
 IYT      var_11   CE2    CZ     OH     HH       -89.979   20.000   1
 IYT      CONST_7  CE2    CZ     CE1    CD1        0.000    0.000   0
 IYT      CONST_8  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
 IYT      chir_01  CA     N      CB     C         negativ
 IYT      chir_02  CAT    NT     CBT    CT        positiv
 IYT      chir_03  CBT    CAT    OGT    CGT       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
 IYT      plan-1    CN        0.020
 IYT      plan-1    CAN       0.020
 IYT      plan-1    ON        0.020
 IYT      plan-1    N         0.020
 IYT      plan-1    H         0.020
 IYT      plan-2    N         0.020
 IYT      plan-2    CN        0.020
 IYT      plan-2    CA        0.020
 IYT      plan-2    H         0.020
 IYT      plan-3    CG        0.020
 IYT      plan-3    CB        0.020
 IYT      plan-3    CD1       0.020
 IYT      plan-3    CD2       0.020
 IYT      plan-3    CE1       0.020
 IYT      plan-3    CE2       0.020
 IYT      plan-3    CZ        0.020
 IYT      plan-3    HD1       0.020
 IYT      plan-3    I1        0.020
 IYT      plan-3    HD2       0.020
 IYT      plan-3    I2        0.020
 IYT      plan-3    OH        0.020
 IYT      plan-4    C         0.020
 IYT      plan-4    CA        0.020
 IYT      plan-4    O         0.020
 IYT      plan-4    NT        0.020
 IYT      plan-4    HNT       0.020
 IYT      plan-5    NT        0.020
 IYT      plan-5    C         0.020
 IYT      plan-5    CAT       0.020
 IYT      plan-5    HNT       0.020
 IYT      plan-6    CT        0.020
 IYT      plan-6    CAT       0.020
 IYT      plan-6    OX1       0.020
 IYT      plan-6    OX2       0.020
# ------------------------------------------------------
