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
TYO      TYO '(4Z,6E)-2-AMINO-7-HYDROPEROXY-4-[(E)' peptide            27  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TYO
#
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
 TYO           N      N    NH2       0.000      0.000    0.000    0.000
 TYO           HN1    H    H         0.000      0.918    0.429   -0.024
 TYO           HN2    H    H         0.000     -0.711    0.381    0.613
 TYO           CA     C    CH1       0.000     -0.297   -1.163   -0.845
 TYO           HA     H    H         0.000     -0.492   -2.038   -0.209
 TYO           CB     C    CH2       0.000     -1.530   -0.871   -1.701
 TYO           HB1    H    H         0.000     -1.697   -1.699   -2.393
 TYO           HB2    H    H         0.000     -1.369    0.048   -2.269
 TYO           CG     C    C         0.000     -2.734   -0.708   -0.810
 TYO           CD1    C    C1        0.000     -3.488   -1.885   -0.376
 TYO           HD1    H    H         0.000     -4.348   -1.769    0.262
 TYO           CE1    C    C1        0.000     -3.108   -3.107   -0.773
 TYO           HE1    H    H         0.000     -2.248   -3.223   -1.411
 TYO           OE1    O    OH1       0.000     -3.806   -4.198   -0.371
 TYO           HOE1   H    H         0.000     -3.537   -5.087   -0.655
 TYO           CD2    C    C1        0.000     -3.117    0.524   -0.410
 TYO           HD21   H    H         0.000     -2.563    1.390   -0.730
 TYO           CE2    C    C1        0.000     -4.286    0.682    0.456
 TYO           HE2    H    H         0.000     -4.840   -0.184    0.776
 TYO           CZ     C    C1        0.000     -4.666    1.905    0.852
 TYO           HZ     H    H         0.000     -4.111    2.771    0.533
 TYO           OH     O    O2        0.000     -5.748    2.051    1.655
 TYO           OH1    O    OH1       0.000     -6.045    3.446    2.008
 TYO           HOH1   H    H         0.000     -6.808    3.683    2.585
 TYO           C      C    C         0.000      0.881   -1.448   -1.741
 TYO           O      O    OC       -0.500      1.727   -0.554   -1.965
 TYO           OXT    O    OC       -0.500      1.013   -2.578   -2.262
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
 TYO      N      n/a    CA     START
 TYO      HN1    N      .      .
 TYO      HN2    N      .      .
 TYO      CA     N      C      .
 TYO      HA     CA     .      .
 TYO      CB     CA     CG     .
 TYO      HB1    CB     .      .
 TYO      HB2    CB     .      .
 TYO      CG     CB     CD2    .
 TYO      CD1    CG     CE1    .
 TYO      HD1    CD1    .      .
 TYO      CE1    CD1    OE1    .
 TYO      HE1    CE1    .      .
 TYO      OE1    CE1    HOE1   .
 TYO      HOE1   OE1    .      .
 TYO      CD2    CG     CE2    .
 TYO      HD21   CD2    .      .
 TYO      CE2    CD2    CZ     .
 TYO      HE2    CE2    .      .
 TYO      CZ     CE2    OH     .
 TYO      HZ     CZ     .      .
 TYO      OH     CZ     OH1    .
 TYO      OH1    OH     HOH1   .
 TYO      HOH1   OH1    .      .
 TYO      C      CA     .      END
 TYO      O      C      .      .
 TYO      OXT    C      .      .
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
 TYO      CA     N         single      1.450    0.020
 TYO      C      CA        single      1.500    0.020
 TYO      CB     CA        single      1.524    0.020
 TYO      HA     CA        single      1.099    0.020
 TYO      CG     CB        single      1.510    0.020
 TYO      HB1    CB        single      1.092    0.020
 TYO      HB2    CB        single      1.092    0.020
 TYO      CD2    CG        double      1.340    0.020
 TYO      CD1    CG        single      1.475    0.020
 TYO      CE1    CD1       double      1.330    0.020
 TYO      HD1    CD1       single      1.077    0.020
 TYO      OE1    CE1       single      1.330    0.020
 TYO      HE1    CE1       single      1.077    0.020
 TYO      HOE1   OE1       single      0.967    0.020
 TYO      CE2    CD2       single      1.460    0.020
 TYO      HD21   CD2       single      1.077    0.020
 TYO      CZ     CE2       double      1.330    0.020
 TYO      HE2    CE2       single      1.077    0.020
 TYO      OH     CZ        single      1.454    0.020
 TYO      HZ     CZ        single      1.077    0.020
 TYO      OH1    OH        single      1.369    0.020
 TYO      HOH1   OH1       single      0.967    0.020
 TYO      O      C         deloc       1.250    0.020
 TYO      OXT    C         deloc       1.250    0.020
 TYO      HN1    N         single      1.010    0.020
 TYO      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
 TYO      HN1    N      HN2     120.000    3.000
 TYO      HN1    N      CA      120.000    3.000
 TYO      HN2    N      CA      120.000    3.000
 TYO      N      CA     HA      109.470    3.000
 TYO      N      CA     CB      109.470    3.000
 TYO      N      CA     C       109.470    3.000
 TYO      HA     CA     CB      108.340    3.000
 TYO      HA     CA     C       108.810    3.000
 TYO      CB     CA     C       109.470    3.000
 TYO      CA     CB     HB1     109.470    3.000
 TYO      CA     CB     HB2     109.470    3.000
 TYO      CA     CB     CG      109.470    3.000
 TYO      HB1    CB     HB2     107.900    3.000
 TYO      HB1    CB     CG      109.470    3.000
 TYO      HB2    CB     CG      109.470    3.000
 TYO      CB     CG     CD1     120.000    3.000
 TYO      CB     CG     CD2     120.000    3.000
 TYO      CD1    CG     CD2     120.000    3.000
 TYO      CG     CD1    HD1     120.000    3.000
 TYO      CG     CD1    CE1     120.000    3.000
 TYO      HD1    CD1    CE1     120.000    3.000
 TYO      CD1    CE1    HE1     120.000    3.000
 TYO      CD1    CE1    OE1     120.000    3.000
 TYO      HE1    CE1    OE1     120.000    3.000
 TYO      CE1    OE1    HOE1    120.000    3.000
 TYO      CG     CD2    HD21    120.000    3.000
 TYO      CG     CD2    CE2     120.000    3.000
 TYO      HD21   CD2    CE2     120.000    3.000
 TYO      CD2    CE2    HE2     120.000    3.000
 TYO      CD2    CE2    CZ      120.000    3.000
 TYO      HE2    CE2    CZ      120.000    3.000
 TYO      CE2    CZ     HZ      120.000    3.000
 TYO      CE2    CZ     OH      120.000    3.000
 TYO      HZ     CZ     OH      120.000    3.000
 TYO      CZ     OH     OH1     120.000    3.000
 TYO      OH     OH1    HOH1    120.000    3.000
 TYO      CA     C      O       118.500    3.000
 TYO      CA     C      OXT     118.500    3.000
 TYO      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
 TYO      var_1    HN2    N      CA     C        175.000   20.000   1
 TYO      var_2    N      CA     CB     CG       -64.956   20.000   3
 TYO      var_3    CA     CB     CG     CD2       94.968   20.000   3
 TYO      var_4    CB     CG     CD1    CE1       -0.065   20.000   1
 TYO      CONST_1  CG     CD1    CE1    OE1     -179.992    0.000   0
 TYO      var_5    CD1    CE1    OE1    HOE1    -179.966   20.000   1
 TYO      CONST_2  CB     CG     CD2    CE2     -179.944    0.000   0
 TYO      var_6    CG     CD2    CE2    CZ      -179.984   20.000   1
 TYO      CONST_3  CD2    CE2    CZ     OH       179.992    0.000   0
 TYO      var_7    CE2    CZ     OH     OH1      179.977   20.000   1
 TYO      var_8    CZ     OH     OH1    HOH1     179.932   20.000   1
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
 TYO      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
 TYO      plan-1    N         0.020
 TYO      plan-1    CA        0.020
 TYO      plan-1    HN1       0.020
 TYO      plan-1    HN2       0.020
 TYO      plan-2    CG        0.020
 TYO      plan-2    CB        0.020
 TYO      plan-2    CD1       0.020
 TYO      plan-2    CD2       0.020
 TYO      plan-2    CE2       0.020
 TYO      plan-2    HD21      0.020
 TYO      plan-2    HD1       0.020
 TYO      plan-2    HE2       0.020
 TYO      plan-3    CD1       0.020
 TYO      plan-3    CG        0.020
 TYO      plan-3    CE1       0.020
 TYO      plan-3    HD1       0.020
 TYO      plan-3    OE1       0.020
 TYO      plan-3    HE1       0.020
 TYO      plan-4    CE2       0.020
 TYO      plan-4    CD2       0.020
 TYO      plan-4    CZ        0.020
 TYO      plan-4    HE2       0.020
 TYO      plan-4    OH        0.020
 TYO      plan-4    HZ        0.020
 TYO      plan-4    HD21      0.020
 TYO      plan-5    C         0.020
 TYO      plan-5    CA        0.020
 TYO      plan-5    O         0.020
 TYO      plan-5    OXT       0.020
# ------------------------------------------------------
