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
IYR      IYR '3-IODO-TYROSINE                     ' peptide            23  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IYR
#
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
 IYR           N      N    NH2       0.000      0.000    0.000    0.000
 IYR           HN1    H    H         0.000      0.991    0.033    0.209
 IYR           HN2    H    H         0.000     -0.331    0.344   -0.894
 IYR           CA     C    CH1       0.000     -0.947   -0.542    0.982
 IYR           HA     H    H         0.000     -1.621    0.257    1.321
 IYR           CB     C    CH2       0.000     -1.767   -1.661    0.338
 IYR           HB2    H    H         0.000     -2.471   -2.063    1.070
 IYR           HB3    H    H         0.000     -1.098   -2.456    0.003
 IYR           CC     C    CR6       0.000     -2.527   -1.111   -0.842
 IYR           CH     C    CR16      0.000     -1.950   -1.122   -2.100
 IYR           HH     H    H         0.000     -0.954   -1.526   -2.235
 IYR           CG     C    CR16      0.000     -2.644   -0.620   -3.182
 IYR           HG     H    H         0.000     -2.192   -0.628   -4.166
 IYR           CF     C    CR6       0.000     -3.920   -0.104   -3.008
 IYR           OF     O    OH1       0.000     -4.604    0.391   -4.073
 IYR           HF     H    H         0.000     -5.121   -0.316   -4.481
 IYR           CE     C    CR6       0.000     -4.495   -0.093   -1.746
 IYR           IE     I    I         0.000     -6.421    0.684   -1.479
 IYR           CD     C    CR16      0.000     -3.799   -0.602   -0.667
 IYR           HD     H    H         0.000     -4.251   -0.601    0.317
 IYR           C      C    C         0.000     -0.188   -1.092    2.162
 IYR           O      O    OC       -0.500      0.962   -1.557    2.004
 IYR           OXT    O    OC       -0.500     -0.708   -1.081    3.300
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
 IYR      N      n/a    CA     START
 IYR      HN1    N      .      .
 IYR      HN2    N      .      .
 IYR      CA     N      C      .
 IYR      HA     CA     .      .
 IYR      CB     CA     CC     .
 IYR      HB2    CB     .      .
 IYR      HB3    CB     .      .
 IYR      CC     CB     CH     .
 IYR      CH     CC     CG     .
 IYR      HH     CH     .      .
 IYR      CG     CH     CF     .
 IYR      HG     CG     .      .
 IYR      CF     CG     CE     .
 IYR      OF     CF     HF     .
 IYR      HF     OF     .      .
 IYR      CE     CF     CD     .
 IYR      IE     CE     .      .
 IYR      CD     CE     HD     .
 IYR      HD     CD     .      .
 IYR      C      CA     .      END
 IYR      O      C      .      .
 IYR      OXT    C      .      .
 IYR      CC     CD     .    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
 IYR      CA     N         single      1.450    0.020
 IYR      CB     CA        single      1.524    0.020
 IYR      C      CA        single      1.500    0.020
 IYR      HA     CA        single      1.099    0.020
 IYR      CC     CB        single      1.511    0.020
 IYR      HB2    CB        single      1.092    0.020
 IYR      HB3    CB        single      1.092    0.020
 IYR      CC     CD        double      1.390    0.020
 IYR      CH     CC        single      1.390    0.020
 IYR      CD     CE        single      1.390    0.020
 IYR      HD     CD        single      1.083    0.020
 IYR      IE     CE        single      2.090    0.020
 IYR      CE     CF        double      1.487    0.020
 IYR      OF     CF        single      1.362    0.020
 IYR      CF     CG        single      1.390    0.020
 IYR      HF     OF        single      0.967    0.020
 IYR      CG     CH        double      1.390    0.020
 IYR      HG     CG        single      1.083    0.020
 IYR      HH     CH        single      1.083    0.020
 IYR      O      C         deloc       1.250    0.020
 IYR      OXT    C         deloc       1.250    0.020
 IYR      HN1    N         single      1.010    0.020
 IYR      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
 IYR      HN1    N      HN2     120.000    3.000
 IYR      HN1    N      CA      120.000    3.000
 IYR      HN2    N      CA      120.000    3.000
 IYR      N      CA     HA      109.470    3.000
 IYR      N      CA     CB      109.470    3.000
 IYR      N      CA     C       109.470    3.000
 IYR      HA     CA     CB      108.340    3.000
 IYR      HA     CA     C       108.810    3.000
 IYR      CB     CA     C       109.470    3.000
 IYR      CA     CB     HB2     109.470    3.000
 IYR      CA     CB     HB3     109.470    3.000
 IYR      CA     CB     CC      109.470    3.000
 IYR      HB2    CB     HB3     107.900    3.000
 IYR      HB2    CB     CC      109.470    3.000
 IYR      HB3    CB     CC      109.470    3.000
 IYR      CB     CC     CH      120.000    3.000
 IYR      CB     CC     CD      120.000    3.000
 IYR      CH     CC     CD      120.000    3.000
 IYR      CC     CH     HH      120.000    3.000
 IYR      CC     CH     CG      120.000    3.000
 IYR      HH     CH     CG      120.000    3.000
 IYR      CH     CG     HG      120.000    3.000
 IYR      CH     CG     CF      120.000    3.000
 IYR      HG     CG     CF      120.000    3.000
 IYR      CG     CF     OF      120.000    3.000
 IYR      CG     CF     CE      120.000    3.000
 IYR      OF     CF     CE      120.000    3.000
 IYR      CF     OF     HF      109.470    3.000
 IYR      CF     CE     IE      120.000    3.000
 IYR      CF     CE     CD      120.000    3.000
 IYR      IE     CE     CD      120.000    3.000
 IYR      CE     CD     HD      120.000    3.000
 IYR      CE     CD     CC      120.000    3.000
 IYR      HD     CD     CC      120.000    3.000
 IYR      CA     C      O       118.500    3.000
 IYR      CA     C      OXT     118.500    3.000
 IYR      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
 IYR      var_1    HN2    N      CA     C        175.000   20.000   1
 IYR      var_2    N      CA     CB     CC       -59.972   20.000   3
 IYR      var_3    CA     CB     CC     CH        89.954   20.000   2
 IYR      CONST_1  CB     CC     CD     CE       180.000    0.000   0
 IYR      CONST_2  CB     CC     CH     CG       180.000    0.000   0
 IYR      CONST_3  CC     CH     CG     CF         0.000    0.000   0
 IYR      CONST_4  CH     CG     CF     CE         0.000    0.000   0
 IYR      var_4    CG     CF     OF     HF        90.088   20.000   1
 IYR      CONST_5  CG     CF     CE     CD         0.000    0.000   0
 IYR      CONST_6  CF     CE     CD     CC         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
 IYR      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
 IYR      plan-1    N         0.020
 IYR      plan-1    CA        0.020
 IYR      plan-1    HN1       0.020
 IYR      plan-1    HN2       0.020
 IYR      plan-2    CC        0.020
 IYR      plan-2    CB        0.020
 IYR      plan-2    CD        0.020
 IYR      plan-2    CH        0.020
 IYR      plan-2    CE        0.020
 IYR      plan-2    CF        0.020
 IYR      plan-2    CG        0.020
 IYR      plan-2    HD        0.020
 IYR      plan-2    IE        0.020
 IYR      plan-2    OF        0.020
 IYR      plan-2    HG        0.020
 IYR      plan-2    HH        0.020
 IYR      plan-3    C         0.020
 IYR      plan-3    CA        0.020
 IYR      plan-3    O         0.020
 IYR      plan-3    OXT       0.020
# ------------------------------------------------------
