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
TPO      TPO 'PHOSPHOTHREONINE                    ' peptide            19  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TPO
#
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
 TPO           N      N    NH2       0.000      0.000    0.000    0.000
 TPO           HN1    H    H         0.000      0.083   -0.754    0.672
 TPO           HN2    H    H         0.000      0.703    0.102   -0.723
 TPO           CA     C    CH1       0.000     -1.129    0.936    0.073
 TPO           HA     H    H         0.000     -0.755    1.943    0.307
 TPO           CB     C    CH1       0.000     -1.856    0.963   -1.273
 TPO           HB     H    H         0.000     -2.700    1.665   -1.219
 TPO           CG2    C    CH3       0.000     -0.888    1.415   -2.368
 TPO           HG23   H    H         0.000     -1.391    1.433   -3.300
 TPO           HG22   H    H         0.000     -0.527    2.386   -2.143
 TPO           HG21   H    H         0.000     -0.073    0.740   -2.420
 TPO           OG1    O    O2        0.000     -2.342   -0.344   -1.577
 TPO           P      P    P         0.000     -3.942   -0.226   -1.712
 TPO           O1P    O    OP       -0.666     -4.285    0.745   -2.820
 TPO           O2P    O    OP       -0.666     -4.522   -1.585   -2.037
 TPO           O3P    O    OP       -0.666     -4.522    0.272   -0.407
 TPO           C      C    C         0.000     -2.082    0.492    1.150
 TPO           O      O    OC       -0.500     -2.195   -0.724    1.424
 TPO           OXT    O    OC       -0.500     -2.762    1.338    1.772
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
 TPO      N      n/a    CA     START
 TPO      HN1    N      .      .
 TPO      HN2    N      .      .
 TPO      CA     N      C      .
 TPO      HA     CA     .      .
 TPO      CB     CA     OG1    .
 TPO      HB     CB     .      .
 TPO      CG2    CB     HG21   .
 TPO      HG23   CG2    .      .
 TPO      HG22   CG2    .      .
 TPO      HG21   CG2    .      .
 TPO      OG1    CB     P      .
 TPO      P      OG1    O3P    .
 TPO      O1P    P      .      .
 TPO      O2P    P      .      .
 TPO      O3P    P      .      .
 TPO      C      CA     .      END
 TPO      O      C      .      .
 TPO      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
 TPO      CA     N         single      1.450    0.020
 TPO      CB     CA        single      1.524    0.020
 TPO      C      CA        single      1.500    0.020
 TPO      HA     CA        single      1.099    0.020
 TPO      CG2    CB        single      1.524    0.020
 TPO      OG1    CB        single      1.426    0.020
 TPO      HB     CB        single      1.099    0.020
 TPO      HG21   CG2       single      1.059    0.020
 TPO      HG22   CG2       single      1.059    0.020
 TPO      HG23   CG2       single      1.059    0.020
 TPO      P      OG1       single      1.610    0.020
 TPO      O1P    P         deloc       1.510    0.020
 TPO      O2P    P         deloc       1.510    0.020
 TPO      O3P    P         deloc       1.510    0.020
 TPO      O      C         deloc       1.250    0.020
 TPO      OXT    C         deloc       1.250    0.020
 TPO      HN1    N         single      1.010    0.020
 TPO      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
 TPO      HN1    N      HN2     120.000    3.000
 TPO      HN1    N      CA      120.000    3.000
 TPO      HN2    N      CA      120.000    3.000
 TPO      N      CA     HA      109.470    3.000
 TPO      N      CA     CB      109.470    3.000
 TPO      N      CA     C       109.470    3.000
 TPO      HA     CA     CB      108.340    3.000
 TPO      HA     CA     C       108.810    3.000
 TPO      CB     CA     C       109.470    3.000
 TPO      CA     CB     HB      108.340    3.000
 TPO      CA     CB     CG2     111.000    3.000
 TPO      CA     CB     OG1     109.470    3.000
 TPO      HB     CB     CG2     108.340    3.000
 TPO      HB     CB     OG1     109.470    3.000
 TPO      CG2    CB     OG1     109.470    3.000
 TPO      CB     CG2    HG23    109.470    3.000
 TPO      CB     CG2    HG22    109.470    3.000
 TPO      CB     CG2    HG21    109.470    3.000
 TPO      HG23   CG2    HG22    109.470    3.000
 TPO      HG23   CG2    HG21    109.470    3.000
 TPO      HG22   CG2    HG21    109.470    3.000
 TPO      CB     OG1    P       120.500    3.000
 TPO      OG1    P      O1P     108.200    3.000
 TPO      OG1    P      O2P     108.200    3.000
 TPO      OG1    P      O3P     108.200    3.000
 TPO      O1P    P      O2P     119.900    3.000
 TPO      O1P    P      O3P     119.900    3.000
 TPO      O2P    P      O3P     119.900    3.000
 TPO      CA     C      O       118.500    3.000
 TPO      CA     C      OXT     118.500    3.000
 TPO      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
 TPO      var_1    HN2    N      CA     C        175.000   20.000   1
 TPO      var_2    N      CA     CB     OG1       60.078   20.000   3
 TPO      var_3    CA     CB     CG2    HG21      59.953   20.000   3
 TPO      var_4    CA     CB     OG1    P        119.968   20.000   1
 TPO      var_5    CB     OG1    P      O3P      -60.023   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
 TPO      chir_01  CA     N      CB     C         negativ
 TPO      chir_02  CB     CA     CG2    OG1       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
 TPO      plan-1    N         0.020
 TPO      plan-1    CA        0.020
 TPO      plan-1    HN1       0.020
 TPO      plan-1    HN2       0.020
 TPO      plan-2    C         0.020
 TPO      plan-2    CA        0.020
 TPO      plan-2    O         0.020
 TPO      plan-2    OXT       0.020
# ------------------------------------------------------
