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
IYG      IYG 'N-ALPHA-ACETYL-3,5-DIIODOTYROSYLGLYC' non-polymer        35  22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IYG
#
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
 IYG           OT2    O    OC       -0.500      0.000    0.000    0.000
 IYG           CT     C    C         0.000     -1.240    0.159    0.032
 IYG           OT1    O    OC       -0.500     -1.821    0.331    1.127
 IYG           CAT    C    CH2       0.000     -2.037    0.140   -1.247
 IYG           HAT1   H    H         0.000     -1.904   -0.824   -1.742
 IYG           HAT2   H    H         0.000     -1.685    0.938   -1.904
 IYG           NT     N    NH1       0.000     -3.455    0.345   -0.944
 IYG           HT1    H    H         0.000     -3.754    0.469    0.013
 IYG           C      C    C         0.000     -4.361    0.367   -1.940
 IYG           O      O    O         0.000     -4.002    0.216   -3.090
 IYG           CA     C    CH1       0.000     -5.820    0.578   -1.628
 IYG           HA     H    H         0.000     -5.916    1.197   -0.725
 IYG           N      N    NH1       0.000     -6.468    1.255   -2.755
 IYG           H      H    H         0.000     -6.909    2.153   -2.619
 IYG           CN     C    C         0.000     -6.475    0.677   -3.973
 IYG           ON     O    O         0.000     -5.946   -0.401   -4.136
 IYG           CAN    C    CH3       0.000     -7.141    1.373   -5.131
 IYG           HAN3   H    H         0.000     -7.051    0.777   -6.003
 IYG           HAN2   H    H         0.000     -8.167    1.522   -4.913
 IYG           HAN1   H    H         0.000     -6.677    2.311   -5.297
 IYG           CB     C    CH2       0.000     -6.492   -0.775   -1.392
 IYG           HB1    H    H         0.000     -6.008   -1.280   -0.553
 IYG           HB2    H    H         0.000     -6.397   -1.390   -2.289
 IYG           CG     C    CR6       0.000     -7.951   -0.564   -1.079
 IYG           CD2    C    CR16      0.000     -8.358   -0.398    0.230
 IYG           HD2    H    H         0.000     -7.629   -0.425    1.031
 IYG           CE2    C    CR6       0.000     -9.695   -0.199    0.520
 IYG           I2     I    I         0.000    -10.312    0.059    2.505
 IYG           CZ     C    CR6       0.000    -10.629   -0.175   -0.506
 IYG           OH     O    OH1       0.000    -11.945    0.014   -0.225
 IYG           H1O    H    H         0.000    -12.368   -0.842   -0.076
 IYG           CE1    C    CR6       0.000    -10.218   -0.347   -1.819
 IYG           I1     I    I         0.000    -11.624   -0.315   -3.372
 IYG           CD1    C    CR16      0.000     -8.879   -0.542   -2.103
 IYG           HD1    H    H         0.000     -8.557   -0.677   -3.128
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
 IYG      OT2    n/a    CT     START
 IYG      CT     OT2    CAT    .
 IYG      OT1    CT     .      .
 IYG      CAT    CT     NT     .
 IYG      HAT1   CAT    .      .
 IYG      HAT2   CAT    .      .
 IYG      NT     CAT    C      .
 IYG      HT1    NT     .      .
 IYG      C      NT     CA     .
 IYG      O      C      .      .
 IYG      CA     C      CB     .
 IYG      HA     CA     .      .
 IYG      N      CA     CN     .
 IYG      H      N      .      .
 IYG      CN     N      CAN    .
 IYG      ON     CN     .      .
 IYG      CAN    CN     HAN1   .
 IYG      HAN3   CAN    .      .
 IYG      HAN2   CAN    .      .
 IYG      HAN1   CAN    .      .
 IYG      CB     CA     CG     .
 IYG      HB1    CB     .      .
 IYG      HB2    CB     .      .
 IYG      CG     CB     CD2    .
 IYG      CD2    CG     CE2    .
 IYG      HD2    CD2    .      .
 IYG      CE2    CD2    CZ     .
 IYG      I2     CE2    .      .
 IYG      CZ     CE2    CE1    .
 IYG      OH     CZ     H1O    .
 IYG      H1O    OH     .      .
 IYG      CE1    CZ     CD1    .
 IYG      I1     CE1    .      .
 IYG      CD1    CE1    HD1    .
 IYG      HD1    CD1    .      END
 IYG      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
 IYG      CAN    CN        single      1.500    0.020
 IYG      HAN1   CAN       single      1.059    0.020
 IYG      HAN2   CAN       single      1.059    0.020
 IYG      HAN3   CAN       single      1.059    0.020
 IYG      ON     CN        double      1.220    0.020
 IYG      CN     N         single      1.330    0.020
 IYG      N      CA        single      1.450    0.020
 IYG      H      N         single      1.010    0.020
 IYG      CB     CA        single      1.524    0.020
 IYG      CA     C         single      1.500    0.020
 IYG      HA     CA        single      1.099    0.020
 IYG      CG     CB        single      1.511    0.020
 IYG      HB1    CB        single      1.092    0.020
 IYG      HB2    CB        single      1.092    0.020
 IYG      CG     CD1       double      1.390    0.020
 IYG      CD2    CG        single      1.390    0.020
 IYG      CD1    CE1       single      1.390    0.020
 IYG      HD1    CD1       single      1.083    0.020
 IYG      CE1    CZ        double      1.487    0.020
 IYG      I1     CE1       single      2.090    0.020
 IYG      CE2    CD2       double      1.390    0.020
 IYG      HD2    CD2       single      1.083    0.020
 IYG      CZ     CE2       single      1.487    0.020
 IYG      I2     CE2       single      2.090    0.020
 IYG      OH     CZ        single      1.362    0.020
 IYG      H1O    OH        single      0.967    0.020
 IYG      O      C         double      1.220    0.020
 IYG      C      NT        single      1.330    0.020
 IYG      NT     CAT       single      1.450    0.020
 IYG      HT1    NT        single      1.010    0.020
 IYG      CAT    CT        single      1.510    0.020
 IYG      HAT1   CAT       single      1.092    0.020
 IYG      HAT2   CAT       single      1.092    0.020
 IYG      OT1    CT        deloc       1.250    0.020
 IYG      CT     OT2       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
 IYG      OT2    CT     OT1     123.000    3.000
 IYG      OT2    CT     CAT     118.500    3.000
 IYG      OT1    CT     CAT     118.500    3.000
 IYG      CT     CAT    HAT1    109.470    3.000
 IYG      CT     CAT    HAT2    109.470    3.000
 IYG      CT     CAT    NT      111.600    3.000
 IYG      HAT1   CAT    HAT2    107.900    3.000
 IYG      HAT1   CAT    NT      109.470    3.000
 IYG      HAT2   CAT    NT      109.470    3.000
 IYG      CAT    NT     HT1     118.500    3.000
 IYG      CAT    NT     C       121.500    3.000
 IYG      HT1    NT     C       120.000    3.000
 IYG      NT     C      O       123.000    3.000
 IYG      NT     C      CA      116.500    3.000
 IYG      O      C      CA      120.500    3.000
 IYG      C      CA     HA      108.810    3.000
 IYG      C      CA     N       111.600    3.000
 IYG      C      CA     CB      109.470    3.000
 IYG      HA     CA     N       108.550    3.000
 IYG      HA     CA     CB      108.340    3.000
 IYG      N      CA     CB      110.000    3.000
 IYG      CA     N      H       118.500    3.000
 IYG      CA     N      CN      121.500    3.000
 IYG      H      N      CN      120.000    3.000
 IYG      N      CN     ON      123.000    3.000
 IYG      N      CN     CAN     116.500    3.000
 IYG      ON     CN     CAN     123.000    3.000
 IYG      CN     CAN    HAN3    109.470    3.000
 IYG      CN     CAN    HAN2    109.470    3.000
 IYG      CN     CAN    HAN1    109.470    3.000
 IYG      HAN3   CAN    HAN2    109.470    3.000
 IYG      HAN3   CAN    HAN1    109.470    3.000
 IYG      HAN2   CAN    HAN1    109.470    3.000
 IYG      CA     CB     HB1     109.470    3.000
 IYG      CA     CB     HB2     109.470    3.000
 IYG      CA     CB     CG      109.470    3.000
 IYG      HB1    CB     HB2     107.900    3.000
 IYG      HB1    CB     CG      109.470    3.000
 IYG      HB2    CB     CG      109.470    3.000
 IYG      CB     CG     CD2     120.000    3.000
 IYG      CB     CG     CD1     120.000    3.000
 IYG      CD2    CG     CD1     120.000    3.000
 IYG      CG     CD2    HD2     120.000    3.000
 IYG      CG     CD2    CE2     120.000    3.000
 IYG      HD2    CD2    CE2     120.000    3.000
 IYG      CD2    CE2    I2      120.000    3.000
 IYG      CD2    CE2    CZ      120.000    3.000
 IYG      I2     CE2    CZ      120.000    3.000
 IYG      CE2    CZ     OH      120.000    3.000
 IYG      CE2    CZ     CE1     120.000    3.000
 IYG      OH     CZ     CE1     120.000    3.000
 IYG      CZ     OH     H1O     109.470    3.000
 IYG      CZ     CE1    I1      120.000    3.000
 IYG      CZ     CE1    CD1     120.000    3.000
 IYG      I1     CE1    CD1     120.000    3.000
 IYG      CE1    CD1    HD1     120.000    3.000
 IYG      CE1    CD1    CG      120.000    3.000
 IYG      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
 IYG      var_1    OT2    CT     CAT    NT       179.911   20.000   3
 IYG      var_2    CT     CAT    NT     C        179.949   20.000   3
 IYG      CONST_1  CAT    NT     C      CA       180.000    0.000   0
 IYG      var_3    NT     C      CA     CB       -89.985   20.000   3
 IYG      var_4    C      CA     N      CN        59.975   20.000   3
 IYG      CONST_2  CA     N      CN     CAN      180.000    0.000   0
 IYG      var_5    N      CN     CAN    HAN1      60.050   20.000   1
 IYG      var_6    C      CA     CB     CG       179.952   20.000   3
 IYG      var_7    CA     CB     CG     CD2      -90.267   20.000   2
 IYG      CONST_3  CB     CG     CD1    CE1      180.000    0.000   0
 IYG      CONST_4  CB     CG     CD2    CE2      180.000    0.000   0
 IYG      CONST_5  CG     CD2    CE2    CZ         0.000    0.000   0
 IYG      CONST_6  CD2    CE2    CZ     CE1        0.000    0.000   0
 IYG      var_8    CE2    CZ     OH     H1O      -89.918   20.000   1
 IYG      CONST_7  CE2    CZ     CE1    CD1        0.000    0.000   0
 IYG      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
 IYG      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
 IYG      plan-1    CN        0.020
 IYG      plan-1    CAN       0.020
 IYG      plan-1    ON        0.020
 IYG      plan-1    N         0.020
 IYG      plan-1    H         0.020
 IYG      plan-2    N         0.020
 IYG      plan-2    CN        0.020
 IYG      plan-2    CA        0.020
 IYG      plan-2    H         0.020
 IYG      plan-3    CG        0.020
 IYG      plan-3    CB        0.020
 IYG      plan-3    CD1       0.020
 IYG      plan-3    CD2       0.020
 IYG      plan-3    CE1       0.020
 IYG      plan-3    CE2       0.020
 IYG      plan-3    CZ        0.020
 IYG      plan-3    HD1       0.020
 IYG      plan-3    I1        0.020
 IYG      plan-3    HD2       0.020
 IYG      plan-3    I2        0.020
 IYG      plan-3    OH        0.020
 IYG      plan-4    C         0.020
 IYG      plan-4    CA        0.020
 IYG      plan-4    O         0.020
 IYG      plan-4    NT        0.020
 IYG      plan-4    HT1       0.020
 IYG      plan-5    NT        0.020
 IYG      plan-5    C         0.020
 IYG      plan-5    CAT       0.020
 IYG      plan-5    HT1       0.020
 IYG      plan-6    CT        0.020
 IYG      plan-6    CAT       0.020
 IYG      plan-6    OT1       0.020
 IYG      plan-6    OT2       0.020
# ------------------------------------------------------
