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
PHI      PHI 'IODO-PHENYLALANINE                  ' peptide            22  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PHI
#
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
 PHI           N      N    NH2       0.000      0.000    0.000    0.000
 PHI           HN1    H    H         0.000      1.002   -0.024   -0.150
 PHI           HN2    H    H         0.000     -0.610    0.280   -0.759
 PHI           CA     C    CH1       0.000     -0.562   -0.369    1.305
 PHI           HA     H    H         0.000     -1.042    0.510    1.758
 PHI           CB     C    CH2       0.000     -1.600   -1.476    1.119
 PHI           HB2    H    H         0.000     -2.017   -1.749    2.090
 PHI           HB3    H    H         0.000     -1.122   -2.349    0.670
 PHI           CG     C    CR6       0.000     -2.703   -0.986    0.217
 PHI           CD2    C    CR16      0.000     -3.812   -0.363    0.759
 PHI           HD2    H    H         0.000     -3.890   -0.232    1.831
 PHI           CE2    C    CR16      0.000     -4.821    0.091   -0.068
 PHI           HE2    H    H         0.000     -5.686    0.587    0.356
 PHI           CZ     C    CR6       0.000     -4.727   -0.086   -1.436
 PHI           I      I    I         0.000     -6.262    0.595   -2.689
 PHI           CE1    C    CR16      0.000     -3.620   -0.713   -1.976
 PHI           HE1    H    H         0.000     -3.545   -0.852   -3.048
 PHI           CD1    C    CR16      0.000     -2.609   -1.163   -1.150
 PHI           HD1    H    H         0.000     -1.742   -1.655   -1.573
 PHI           C      C    C         0.000      0.541   -0.859    2.207
 PHI           O      O    OC       -0.500      1.543   -1.427    1.718
 PHI           OXT    O    OC       -0.500      0.455   -0.698    3.445
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
 PHI      N      n/a    CA     START
 PHI      HN1    N      .      .
 PHI      HN2    N      .      .
 PHI      CA     N      C      .
 PHI      HA     CA     .      .
 PHI      CB     CA     CG     .
 PHI      HB2    CB     .      .
 PHI      HB3    CB     .      .
 PHI      CG     CB     CD2    .
 PHI      CD2    CG     CE2    .
 PHI      HD2    CD2    .      .
 PHI      CE2    CD2    CZ     .
 PHI      HE2    CE2    .      .
 PHI      CZ     CE2    CE1    .
 PHI      I      CZ     .      .
 PHI      CE1    CZ     CD1    .
 PHI      HE1    CE1    .      .
 PHI      CD1    CE1    HD1    .
 PHI      HD1    CD1    .      .
 PHI      C      CA     .      END
 PHI      O      C      .      .
 PHI      OXT    C      .      .
 PHI      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
 PHI      CA     N         single      1.450    0.020
 PHI      CB     CA        single      1.524    0.020
 PHI      C      CA        single      1.500    0.020
 PHI      HA     CA        single      1.099    0.020
 PHI      CG     CB        single      1.511    0.020
 PHI      HB2    CB        single      1.092    0.020
 PHI      HB3    CB        single      1.092    0.020
 PHI      CG     CD1       double      1.390    0.020
 PHI      CD2    CG        single      1.390    0.020
 PHI      CD1    CE1       single      1.390    0.020
 PHI      HD1    CD1       single      1.083    0.020
 PHI      CE2    CD2       double      1.390    0.020
 PHI      HD2    CD2       single      1.083    0.020
 PHI      CE1    CZ        double      1.390    0.020
 PHI      HE1    CE1       single      1.083    0.020
 PHI      CZ     CE2       single      1.390    0.020
 PHI      HE2    CE2       single      1.083    0.020
 PHI      I      CZ        single      2.090    0.020
 PHI      O      C         deloc       1.250    0.020
 PHI      OXT    C         deloc       1.250    0.020
 PHI      HN1    N         single      1.010    0.020
 PHI      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
 PHI      HN1    N      HN2     120.000    3.000
 PHI      HN1    N      CA      120.000    3.000
 PHI      HN2    N      CA      120.000    3.000
 PHI      N      CA     HA      109.470    3.000
 PHI      N      CA     CB      109.470    3.000
 PHI      N      CA     C       109.470    3.000
 PHI      HA     CA     CB      108.340    3.000
 PHI      HA     CA     C       108.810    3.000
 PHI      CB     CA     C       109.470    3.000
 PHI      CA     CB     HB2     109.470    3.000
 PHI      CA     CB     HB3     109.470    3.000
 PHI      CA     CB     CG      109.470    3.000
 PHI      HB2    CB     HB3     107.900    3.000
 PHI      HB2    CB     CG      109.470    3.000
 PHI      HB3    CB     CG      109.470    3.000
 PHI      CB     CG     CD2     120.000    3.000
 PHI      CB     CG     CD1     120.000    3.000
 PHI      CD2    CG     CD1     120.000    3.000
 PHI      CG     CD2    HD2     120.000    3.000
 PHI      CG     CD2    CE2     120.000    3.000
 PHI      HD2    CD2    CE2     120.000    3.000
 PHI      CD2    CE2    HE2     120.000    3.000
 PHI      CD2    CE2    CZ      120.000    3.000
 PHI      HE2    CE2    CZ      120.000    3.000
 PHI      CE2    CZ     I       120.000    3.000
 PHI      CE2    CZ     CE1     120.000    3.000
 PHI      I      CZ     CE1     120.000    3.000
 PHI      CZ     CE1    HE1     120.000    3.000
 PHI      CZ     CE1    CD1     120.000    3.000
 PHI      HE1    CE1    CD1     120.000    3.000
 PHI      CE1    CD1    HD1     120.000    3.000
 PHI      CE1    CD1    CG      120.000    3.000
 PHI      HD1    CD1    CG      120.000    3.000
 PHI      CA     C      O       118.500    3.000
 PHI      CA     C      OXT     118.500    3.000
 PHI      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
 PHI      var_1    HN2    N      CA     C        175.000   20.000   1
 PHI      var_2    N      CA     CB     CG       -59.946   20.000   3
 PHI      var_3    CA     CB     CG     CD2      -90.267   20.000   2
 PHI      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 PHI      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 PHI      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 PHI      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 PHI      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 PHI      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
 PHI      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
 PHI      plan-1    N         0.020
 PHI      plan-1    CA        0.020
 PHI      plan-1    HN1       0.020
 PHI      plan-1    HN2       0.020
 PHI      plan-2    CG        0.020
 PHI      plan-2    CB        0.020
 PHI      plan-2    CD1       0.020
 PHI      plan-2    CD2       0.020
 PHI      plan-2    CE1       0.020
 PHI      plan-2    CE2       0.020
 PHI      plan-2    CZ        0.020
 PHI      plan-2    HD1       0.020
 PHI      plan-2    HD2       0.020
 PHI      plan-2    HE1       0.020
 PHI      plan-2    HE2       0.020
 PHI      plan-2    I         0.020
 PHI      plan-3    C         0.020
 PHI      plan-3    CA        0.020
 PHI      plan-3    O         0.020
 PHI      plan-3    OXT       0.020
# ------------------------------------------------------
