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
IOY      IOY 'P-IODO-D-PHENYLALANINE              ' peptide            22  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IOY
#
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
 IOY           N      N    NH2       0.000      0.000    0.000    0.000
 IOY           HN1    H    H         0.000      0.957    0.249    0.221
 IOY           HN2    H    H         0.000     -0.569    0.642   -0.539
 IOY           CA     C    CH1       0.000     -0.557   -1.279    0.457
 IOY           HA     H    H         0.000     -0.953   -1.835   -0.405
 IOY           CB     C    CH2       0.000     -1.686   -1.017    1.457
 IOY           HB3    H    H         0.000     -1.313   -0.391    2.270
 IOY           HB2    H    H         0.000     -2.039   -1.967    1.863
 IOY           CG     C    CR6       0.000     -2.822   -0.314    0.759
 IOY           CD2    C    CR16      0.000     -2.857    1.068    0.716
 IOY           HD2    H    H         0.000     -2.070    1.645    1.187
 IOY           CE2    C    CR16      0.000     -3.896    1.713    0.073
 IOY           HE2    H    H         0.000     -3.920    2.795    0.033
 IOY           CZ     C    CR6       0.000     -4.905    0.976   -0.520
 IOY           I1     I    I         0.000     -6.484    1.954   -1.490
 IOY           CE1    C    CR16      0.000     -4.872   -0.405   -0.474
 IOY           HE1    H    H         0.000     -5.662   -0.981   -0.938
 IOY           CD1    C    CR16      0.000     -3.830   -1.050    0.166
 IOY           HD1    H    H         0.000     -3.805   -2.132    0.203
 IOY           C      C    C         0.000      0.525   -2.090    1.123
 IOY           OXT    O    OC       -0.500      0.392   -3.327    1.249
 IOY           O      O    OC       -0.500      1.557   -1.525    1.548
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
 IOY      N      n/a    CA     START
 IOY      HN1    N      .      .
 IOY      HN2    N      .      .
 IOY      CA     N      C      .
 IOY      HA     CA     .      .
 IOY      CB     CA     CG     .
 IOY      HB3    CB     .      .
 IOY      HB2    CB     .      .
 IOY      CG     CB     CD2    .
 IOY      CD2    CG     CE2    .
 IOY      HD2    CD2    .      .
 IOY      CE2    CD2    CZ     .
 IOY      HE2    CE2    .      .
 IOY      CZ     CE2    CE1    .
 IOY      I1     CZ     .      .
 IOY      CE1    CZ     CD1    .
 IOY      HE1    CE1    .      .
 IOY      CD1    CE1    HD1    .
 IOY      HD1    CD1    .      .
 IOY      C      CA     .      END
 IOY      OXT    C      .      .
 IOY      O      C      .      .
 IOY      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
 IOY      CG     CD1       double      1.390    0.020
 IOY      CD2    CG        single      1.390    0.020
 IOY      CG     CB        single      1.511    0.020
 IOY      CD1    CE1       single      1.390    0.020
 IOY      HD1    CD1       single      1.083    0.020
 IOY      CE1    CZ        double      1.390    0.020
 IOY      HE1    CE1       single      1.083    0.020
 IOY      I1     CZ        single      2.090    0.020
 IOY      CZ     CE2       single      1.390    0.020
 IOY      CE2    CD2       double      1.390    0.020
 IOY      HE2    CE2       single      1.083    0.020
 IOY      HD2    CD2       single      1.083    0.020
 IOY      CB     CA        single      1.524    0.020
 IOY      HB3    CB        single      1.092    0.020
 IOY      HB2    CB        single      1.092    0.020
 IOY      CA     N         single      1.450    0.020
 IOY      OXT    C         deloc       1.250    0.020
 IOY      O      C         deloc       1.250    0.020
 IOY      C      CA        single      1.500    0.020
 IOY      HA     CA        single      1.099    0.020
 IOY      HN1    N         single      1.010    0.020
 IOY      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
 IOY      HN1    N      HN2     120.000    3.000
 IOY      HN1    N      CA      120.000    3.000
 IOY      HN2    N      CA      120.000    3.000
 IOY      N      CA     HA      109.470    3.000
 IOY      N      CA     CB      109.470    3.000
 IOY      N      CA     C       109.470    3.000
 IOY      HA     CA     CB      108.340    3.000
 IOY      HA     CA     C       108.810    3.000
 IOY      CB     CA     C       109.470    3.000
 IOY      CA     CB     HB3     109.470    3.000
 IOY      CA     CB     HB2     109.470    3.000
 IOY      CA     CB     CG      109.470    3.000
 IOY      HB3    CB     HB2     107.900    3.000
 IOY      HB3    CB     CG      109.470    3.000
 IOY      HB2    CB     CG      109.470    3.000
 IOY      CB     CG     CD2     120.000    3.000
 IOY      CB     CG     CD1     120.000    3.000
 IOY      CD2    CG     CD1     120.000    3.000
 IOY      CG     CD2    HD2     120.000    3.000
 IOY      CG     CD2    CE2     120.000    3.000
 IOY      HD2    CD2    CE2     120.000    3.000
 IOY      CD2    CE2    HE2     120.000    3.000
 IOY      CD2    CE2    CZ      120.000    3.000
 IOY      HE2    CE2    CZ      120.000    3.000
 IOY      CE2    CZ     I1      120.000    3.000
 IOY      CE2    CZ     CE1     120.000    3.000
 IOY      I1     CZ     CE1     120.000    3.000
 IOY      CZ     CE1    HE1     120.000    3.000
 IOY      CZ     CE1    CD1     120.000    3.000
 IOY      HE1    CE1    CD1     120.000    3.000
 IOY      CE1    CD1    HD1     120.000    3.000
 IOY      CE1    CD1    CG      120.000    3.000
 IOY      HD1    CD1    CG      120.000    3.000
 IOY      CA     C      OXT     118.500    3.000
 IOY      CA     C      O       118.500    3.000
 IOY      OXT    C      O       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
 IOY      var_1    HN2    N      CA     C        175.000   20.000   1
 IOY      var_2    N      CA     CB     CG        64.989   20.000   3
 IOY      var_3    CA     CB     CG     CD2      -90.263   20.000   2
 IOY      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 IOY      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 IOY      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 IOY      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 IOY      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 IOY      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
 IOY      chir_01  CA     CB     N      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
 IOY      plan-1    CG        0.020
 IOY      plan-1    CD1       0.020
 IOY      plan-1    CD2       0.020
 IOY      plan-1    CB        0.020
 IOY      plan-1    CE1       0.020
 IOY      plan-1    CZ        0.020
 IOY      plan-1    CE2       0.020
 IOY      plan-1    HD1       0.020
 IOY      plan-1    HE1       0.020
 IOY      plan-1    I1        0.020
 IOY      plan-1    HE2       0.020
 IOY      plan-1    HD2       0.020
 IOY      plan-2    N         0.020
 IOY      plan-2    CA        0.020
 IOY      plan-2    HN1       0.020
 IOY      plan-2    HN2       0.020
 IOY      plan-3    C         0.020
 IOY      plan-3    OXT       0.020
 IOY      plan-3    O         0.020
 IOY      plan-3    CA        0.020
# ------------------------------------------------------
