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
PTR      PTR 'O-PHOSPHOTYROSINE                   ' peptide            26  17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PTR
#
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
 PTR           N      N    NH2       0.000      0.000    0.000    0.000
 PTR           HN1    H    H         0.000      0.996   -0.159   -0.092
 PTR           HN2    H    H         0.000     -0.503    0.452   -0.754
 PTR           CA     C    CH1       0.000     -0.709   -0.421    1.215
 PTR           HA     H    H         0.000     -1.091    0.465    1.741
 PTR           CB     C    CH2       0.000     -1.877   -1.330    0.834
 PTR           HB2    H    H         0.000     -2.404   -1.643    1.738
 PTR           HB3    H    H         0.000     -1.498   -2.211    0.312
 PTR           CG     C    CR6       0.000     -2.825   -0.580   -0.066
 PTR           CD2    C    CR16      0.000     -3.872    0.139    0.480
 PTR           HD2    H    H         0.000     -4.013    0.158    1.554
 PTR           CE2    C    CR16      0.000     -4.738    0.832   -0.343
 PTR           HE2    H    H         0.000     -5.552    1.404    0.086
 PTR           CZ     C    CR6       0.000     -4.564    0.795   -1.718
 PTR           CE1    C    CR16      0.000     -3.518    0.067   -2.264
 PTR           HE1    H    H         0.000     -3.381    0.037   -3.337
 PTR           CD1    C    CR16      0.000     -2.650   -0.618   -1.436
 PTR           HD1    H    H         0.000     -1.832   -1.186   -1.862
 PTR           OH     O    O2        0.000     -5.419    1.472   -2.530
 PTR           P      P    P         0.000     -6.617    0.461   -2.891
 PTR           O1P    O    OP       -0.666     -7.313    0.031   -1.618
 PTR           O2P    O    OP       -0.666     -7.610    1.156   -3.796
 PTR           O3P    O    OP       -0.666     -6.057   -0.756   -3.594
 PTR           C      C    C         0.000      0.240   -1.170    2.116
 PTR           O      O    OC       -0.500      1.184   -1.827    1.623
 PTR           OXT    O    OC       -0.500      0.082   -1.136    3.356
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
 PTR      N      n/a    CA     START
 PTR      HN1    N      .      .
 PTR      HN2    N      .      .
 PTR      CA     N      C      .
 PTR      HA     CA     .      .
 PTR      CB     CA     CG     .
 PTR      HB2    CB     .      .
 PTR      HB3    CB     .      .
 PTR      CG     CB     CD2    .
 PTR      CD2    CG     CE2    .
 PTR      HD2    CD2    .      .
 PTR      CE2    CD2    CZ     .
 PTR      HE2    CE2    .      .
 PTR      CZ     CE2    OH     .
 PTR      CE1    CZ     CD1    .
 PTR      HE1    CE1    .      .
 PTR      CD1    CE1    HD1    .
 PTR      HD1    CD1    .      .
 PTR      OH     CZ     P      .
 PTR      P      OH     O3P    .
 PTR      O1P    P      .      .
 PTR      O2P    P      .      .
 PTR      O3P    P      .      .
 PTR      C      CA     .      END
 PTR      O      C      .      .
 PTR      OXT    C      .      .
 PTR      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
 PTR      CA     N         single      1.450    0.020
 PTR      C      CA        single      1.500    0.020
 PTR      CB     CA        single      1.524    0.020
 PTR      HA     CA        single      1.099    0.020
 PTR      O      C         deloc       1.250    0.020
 PTR      OXT    C         deloc       1.250    0.020
 PTR      CG     CB        single      1.511    0.020
 PTR      HB2    CB        single      1.092    0.020
 PTR      HB3    CB        single      1.092    0.020
 PTR      CG     CD1       double      1.390    0.020
 PTR      CD2    CG        single      1.390    0.020
 PTR      CD1    CE1       single      1.390    0.020
 PTR      HD1    CD1       single      1.083    0.020
 PTR      CE2    CD2       double      1.390    0.020
 PTR      HD2    CD2       single      1.083    0.020
 PTR      CE1    CZ        double      1.390    0.020
 PTR      HE1    CE1       single      1.083    0.020
 PTR      CZ     CE2       single      1.390    0.020
 PTR      HE2    CE2       single      1.083    0.020
 PTR      OH     CZ        single      1.370    0.020
 PTR      P      OH        single      1.610    0.020
 PTR      O1P    P         deloc       1.510    0.020
 PTR      O2P    P         deloc       1.510    0.020
 PTR      O3P    P         deloc       1.510    0.020
 PTR      HN1    N         single      1.010    0.020
 PTR      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
 PTR      HN1    N      HN2     120.000    3.000
 PTR      HN1    N      CA      120.000    3.000
 PTR      HN2    N      CA      120.000    3.000
 PTR      N      CA     HA      109.470    3.000
 PTR      N      CA     CB      109.470    3.000
 PTR      N      CA     C       109.470    3.000
 PTR      HA     CA     CB      108.340    3.000
 PTR      HA     CA     C       108.810    3.000
 PTR      CB     CA     C       109.470    3.000
 PTR      CA     CB     HB2     109.470    3.000
 PTR      CA     CB     HB3     109.470    3.000
 PTR      CA     CB     CG      109.470    3.000
 PTR      HB2    CB     HB3     107.900    3.000
 PTR      HB2    CB     CG      109.470    3.000
 PTR      HB3    CB     CG      109.470    3.000
 PTR      CB     CG     CD2     120.000    3.000
 PTR      CB     CG     CD1     120.000    3.000
 PTR      CD2    CG     CD1     120.000    3.000
 PTR      CG     CD2    HD2     120.000    3.000
 PTR      CG     CD2    CE2     120.000    3.000
 PTR      HD2    CD2    CE2     120.000    3.000
 PTR      CD2    CE2    HE2     120.000    3.000
 PTR      CD2    CE2    CZ      120.000    3.000
 PTR      HE2    CE2    CZ      120.000    3.000
 PTR      CE2    CZ     CE1     120.000    3.000
 PTR      CE2    CZ     OH      120.000    3.000
 PTR      CE1    CZ     OH      120.000    3.000
 PTR      CZ     CE1    HE1     120.000    3.000
 PTR      CZ     CE1    CD1     120.000    3.000
 PTR      HE1    CE1    CD1     120.000    3.000
 PTR      CE1    CD1    HD1     120.000    3.000
 PTR      CE1    CD1    CG      120.000    3.000
 PTR      HD1    CD1    CG      120.000    3.000
 PTR      CZ     OH     P       120.000    3.000
 PTR      OH     P      O1P     108.200    3.000
 PTR      OH     P      O2P     108.200    3.000
 PTR      OH     P      O3P     108.200    3.000
 PTR      O1P    P      O2P     119.900    3.000
 PTR      O1P    P      O3P     119.900    3.000
 PTR      O2P    P      O3P     119.900    3.000
 PTR      CA     C      O       118.500    3.000
 PTR      CA     C      OXT     118.500    3.000
 PTR      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
 PTR      var_1    HN2    N      CA     C        175.000   20.000   1
 PTR      var_2    N      CA     CB     CG       -59.980   20.000   3
 PTR      var_3    CA     CB     CG     CD2      -90.348   20.000   2
 PTR      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 PTR      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 PTR      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 PTR      CONST_4  CD2    CE2    CZ     OH       180.000    0.000   0
 PTR      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 PTR      CONST_6  CZ     CE1    CD1    CG         0.000    0.000   0
 PTR      var_4    CE2    CZ     OH     P        -90.073   20.000   1
 PTR      var_5    CZ     OH     P      O3P      -59.917   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
 PTR      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
 PTR      plan-1    N         0.020
 PTR      plan-1    CA        0.020
 PTR      plan-1    HN1       0.020
 PTR      plan-1    HN2       0.020
 PTR      plan-2    C         0.020
 PTR      plan-2    CA        0.020
 PTR      plan-2    O         0.020
 PTR      plan-2    OXT       0.020
 PTR      plan-3    CG        0.020
 PTR      plan-3    CB        0.020
 PTR      plan-3    CD1       0.020
 PTR      plan-3    CD2       0.020
 PTR      plan-3    CE1       0.020
 PTR      plan-3    CE2       0.020
 PTR      plan-3    CZ        0.020
 PTR      plan-3    HD1       0.020
 PTR      plan-3    HD2       0.020
 PTR      plan-3    HE1       0.020
 PTR      plan-3    HE2       0.020
 PTR      plan-3    OH        0.020
# ------------------------------------------------------
