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
PTH      PTH 'CE1-METHYLENE-HYDROXY-PHOSPHOTYROSIN' peptide            30  19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PTH
#
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
 PTH           N      N    NH2       0.000      0.000    0.000    0.000
 PTH           HN1    H    H         0.000      1.009    0.030   -0.087
 PTH           HN2    H    H         0.000     -0.572    0.057   -0.835
 PTH           CA     C    CH1       0.000     -0.628   -0.126    1.322
 PTH           HA     H    H         0.000     -1.202    0.785    1.544
 PTH           CB     C    CH2       0.000     -1.565   -1.334    1.328
 PTH           HB2    H    H         0.000     -2.030   -1.428    2.312
 PTH           HB3    H    H         0.000     -0.994   -2.238    1.108
 PTH           CG     C    CR6       0.000     -2.633   -1.145    0.282
 PTH           CD2    C    CR16      0.000     -2.427   -1.604   -1.006
 PTH           HD2    H    H         0.000     -1.497   -2.098   -1.262
 PTH           CE2    C    CR16      0.000     -3.403   -1.433   -1.967
 PTH           HE2    H    H         0.000     -3.240   -1.793   -2.975
 PTH           CZ     C    CR6       0.000     -4.593   -0.800   -1.639
 PTH           CE1    C    CR6       0.000     -4.799   -0.341   -0.347
 PTH           CF     C    CH2       0.000     -6.090    0.346    0.012
 PTH           HF1    H    H         0.000     -6.926   -0.335   -0.163
 PTH           HF2    H    H         0.000     -6.212    1.237   -0.607
 PTH           OF     O    OH1       0.000     -6.062    0.723    1.390
 PTH           HOF    H    H         0.000     -6.891    1.164    1.620
 PTH           CD1    C    CR16      0.000     -3.820   -0.520    0.612
 PTH           HD1    H    H         0.000     -3.984   -0.169    1.623
 PTH           OH     O    O2        0.000     -5.556   -0.630   -2.584
 PTH           P      P    P         0.000     -5.068    0.571   -3.535
 PTH           O1P    O    OP       -0.666     -3.707    0.240   -4.108
 PTH           O2P    O    OP       -0.666     -6.059    0.755   -4.664
 PTH           O3P    O    OP       -0.666     -4.979    1.848   -2.729
 PTH           C      C    C         0.000      0.440   -0.314    2.369
 PTH           O      O    OC       -0.500      1.513   -0.885    2.072
 PTH           OXT    O    OC       -0.500      0.255    0.101    3.534
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
 PTH      N      n/a    CA     START
 PTH      HN1    N      .      .
 PTH      HN2    N      .      .
 PTH      CA     N      C      .
 PTH      HA     CA     .      .
 PTH      CB     CA     CG     .
 PTH      HB2    CB     .      .
 PTH      HB3    CB     .      .
 PTH      CG     CB     CD2    .
 PTH      CD2    CG     CE2    .
 PTH      HD2    CD2    .      .
 PTH      CE2    CD2    CZ     .
 PTH      HE2    CE2    .      .
 PTH      CZ     CE2    OH     .
 PTH      CE1    CZ     CD1    .
 PTH      CF     CE1    OF     .
 PTH      HF1    CF     .      .
 PTH      HF2    CF     .      .
 PTH      OF     CF     HOF    .
 PTH      HOF    OF     .      .
 PTH      CD1    CE1    HD1    .
 PTH      HD1    CD1    .      .
 PTH      OH     CZ     P      .
 PTH      P      OH     O3P    .
 PTH      O1P    P      .      .
 PTH      O2P    P      .      .
 PTH      O3P    P      .      .
 PTH      C      CA     .      END
 PTH      O      C      .      .
 PTH      OXT    C      .      .
 PTH      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
 PTH      CA     N         single      1.450    0.020
 PTH      C      CA        single      1.500    0.020
 PTH      CB     CA        single      1.524    0.020
 PTH      HA     CA        single      1.099    0.020
 PTH      O      C         deloc       1.250    0.020
 PTH      OXT    C         deloc       1.250    0.020
 PTH      CG     CB        single      1.511    0.020
 PTH      HB2    CB        single      1.092    0.020
 PTH      HB3    CB        single      1.092    0.020
 PTH      CG     CD1       double      1.390    0.020
 PTH      CD2    CG        single      1.390    0.020
 PTH      CD1    CE1       single      1.390    0.020
 PTH      HD1    CD1       single      1.083    0.020
 PTH      CE2    CD2       double      1.390    0.020
 PTH      HD2    CD2       single      1.083    0.020
 PTH      CE1    CZ        double      1.487    0.020
 PTH      CF     CE1       single      1.511    0.020
 PTH      CZ     CE2       single      1.390    0.020
 PTH      HE2    CE2       single      1.083    0.020
 PTH      OH     CZ        single      1.370    0.020
 PTH      OF     CF        single      1.432    0.020
 PTH      HF1    CF        single      1.092    0.020
 PTH      HF2    CF        single      1.092    0.020
 PTH      P      OH        single      1.610    0.020
 PTH      O1P    P         deloc       1.510    0.020
 PTH      O2P    P         deloc       1.510    0.020
 PTH      O3P    P         deloc       1.510    0.020
 PTH      HOF    OF        single      0.967    0.020
 PTH      HN1    N         single      1.010    0.020
 PTH      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
 PTH      HN1    N      HN2     120.000    3.000
 PTH      HN1    N      CA      120.000    3.000
 PTH      HN2    N      CA      120.000    3.000
 PTH      N      CA     HA      109.470    3.000
 PTH      N      CA     CB      109.470    3.000
 PTH      N      CA     C       109.470    3.000
 PTH      HA     CA     CB      108.340    3.000
 PTH      HA     CA     C       108.810    3.000
 PTH      CB     CA     C       109.470    3.000
 PTH      CA     CB     HB2     109.470    3.000
 PTH      CA     CB     HB3     109.470    3.000
 PTH      CA     CB     CG      109.470    3.000
 PTH      HB2    CB     HB3     107.900    3.000
 PTH      HB2    CB     CG      109.470    3.000
 PTH      HB3    CB     CG      109.470    3.000
 PTH      CB     CG     CD2     120.000    3.000
 PTH      CB     CG     CD1     120.000    3.000
 PTH      CD2    CG     CD1     120.000    3.000
 PTH      CG     CD2    HD2     120.000    3.000
 PTH      CG     CD2    CE2     120.000    3.000
 PTH      HD2    CD2    CE2     120.000    3.000
 PTH      CD2    CE2    HE2     120.000    3.000
 PTH      CD2    CE2    CZ      120.000    3.000
 PTH      HE2    CE2    CZ      120.000    3.000
 PTH      CE2    CZ     CE1     120.000    3.000
 PTH      CE2    CZ     OH      120.000    3.000
 PTH      CE1    CZ     OH      120.000    3.000
 PTH      CZ     CE1    CF      120.000    3.000
 PTH      CZ     CE1    CD1     120.000    3.000
 PTH      CF     CE1    CD1     120.000    3.000
 PTH      CE1    CF     HF1     109.470    3.000
 PTH      CE1    CF     HF2     109.470    3.000
 PTH      CE1    CF     OF      109.500    3.000
 PTH      HF1    CF     HF2     107.900    3.000
 PTH      HF1    CF     OF      109.470    3.000
 PTH      HF2    CF     OF      109.470    3.000
 PTH      CF     OF     HOF     109.470    3.000
 PTH      CE1    CD1    HD1     120.000    3.000
 PTH      CE1    CD1    CG      120.000    3.000
 PTH      HD1    CD1    CG      120.000    3.000
 PTH      CZ     OH     P       120.000    3.000
 PTH      OH     P      O1P     108.200    3.000
 PTH      OH     P      O2P     108.200    3.000
 PTH      OH     P      O3P     108.200    3.000
 PTH      O1P    P      O2P     119.900    3.000
 PTH      O1P    P      O3P     119.900    3.000
 PTH      O2P    P      O3P     119.900    3.000
 PTH      CA     C      O       118.500    3.000
 PTH      CA     C      OXT     118.500    3.000
 PTH      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
 PTH      var_1    HN2    N      CA     C        175.000   20.000   1
 PTH      var_2    N      CA     CB     CG       -60.048   20.000   3
 PTH      var_3    CA     CB     CG     CD2       90.046   20.000   2
 PTH      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 PTH      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 PTH      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 PTH      CONST_4  CD2    CE2    CZ     OH       180.000    0.000   0
 PTH      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 PTH      var_4    CZ     CE1    CF     OF      -179.989   20.000   2
 PTH      var_5    CE1    CF     OF     HOF     -179.945   20.000   1
 PTH      CONST_6  CZ     CE1    CD1    CG         0.000    0.000   0
 PTH      var_6    CE2    CZ     OH     P        -75.754   20.000   1
 PTH      var_7    CZ     OH     P      O3P      -63.498   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
 PTH      chir_01  CA     N      C      CB        positiv
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
 PTH      plan-1    N         0.020
 PTH      plan-1    CA        0.020
 PTH      plan-1    HN1       0.020
 PTH      plan-1    HN2       0.020
 PTH      plan-2    C         0.020
 PTH      plan-2    CA        0.020
 PTH      plan-2    O         0.020
 PTH      plan-2    OXT       0.020
 PTH      plan-3    CG        0.020
 PTH      plan-3    CB        0.020
 PTH      plan-3    CD1       0.020
 PTH      plan-3    CD2       0.020
 PTH      plan-3    CE1       0.020
 PTH      plan-3    CE2       0.020
 PTH      plan-3    CZ        0.020
 PTH      plan-3    HD1       0.020
 PTH      plan-3    HD2       0.020
 PTH      plan-3    CF        0.020
 PTH      plan-3    HE2       0.020
 PTH      plan-3    OH        0.020
# ------------------------------------------------------
