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
PAO      PAO 'N-(PHOSPHONOACETYL)-L-ORNITHINE     ' non-polymer        30  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PAO
#
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
 PAO           O1P    O    O         0.000      0.000    0.000    0.000
 PAO           P      P    P         0.000      0.575    0.110    1.360
 PAO           O2P    O    OH1       0.000      1.980    0.890    1.287
 PAO           HOP2   H    H         0.000      2.704    0.532    0.755
 PAO           O3P    O    OH1       0.000      0.810   -1.364    1.963
 PAO           HOP3   H    H         0.000      1.182   -1.469    2.849
 PAO           C1P    C    CH2       0.000     -0.576    1.030    2.432
 PAO           HP1    H    H         0.000     -0.734    2.030    2.022
 PAO           HP2    H    H         0.000     -0.151    1.112    3.435
 PAO           C1     C    C         0.000     -1.892    0.298    2.501
 PAO           O1     O    O         0.000     -2.078   -0.535    3.360
 PAO           NE     N    NH1       0.000     -2.862    0.572    1.606
 PAO           HNE    H    H         0.000     -2.707    1.268    0.890
 PAO           CD     C    CH2       0.000     -4.141   -0.137    1.673
 PAO           HD1    H    H         0.000     -4.611    0.051    2.640
 PAO           HD2    H    H         0.000     -3.968   -1.209    1.556
 PAO           CG     C    CH2       0.000     -5.059    0.357    0.554
 PAO           HG1    H    H         0.000     -4.586    0.169   -0.413
 PAO           HG2    H    H         0.000     -5.230    1.429    0.671
 PAO           CB     C    CH2       0.000     -6.394   -0.384    0.623
 PAO           HB1    H    H         0.000     -6.864   -0.196    1.590
 PAO           HB2    H    H         0.000     -6.221   -1.456    0.506
 PAO           CA     C    CH1       0.000     -7.312    0.111   -0.496
 PAO           HA     H    H         0.000     -6.837   -0.079   -1.470
 PAO           N      N    NH2       0.000     -7.544    1.553   -0.338
 PAO           HN2    H    H         0.000     -8.488    1.918   -0.302
 PAO           HN1    H    H         0.000     -6.761    2.192   -0.264
 PAO           C      C    C         0.000     -8.628   -0.619   -0.428
 PAO           O      O    OC       -0.500     -9.566   -0.157    0.259
 PAO           OXT    O    OC       -0.500     -8.783   -1.688   -1.059
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
 PAO      O1P    n/a    P      START
 PAO      P      O1P    C1P    .
 PAO      O2P    P      HOP2   .
 PAO      HOP2   O2P    .      .
 PAO      O3P    P      HOP3   .
 PAO      HOP3   O3P    .      .
 PAO      C1P    P      C1     .
 PAO      HP1    C1P    .      .
 PAO      HP2    C1P    .      .
 PAO      C1     C1P    NE     .
 PAO      O1     C1     .      .
 PAO      NE     C1     CD     .
 PAO      HNE    NE     .      .
 PAO      CD     NE     CG     .
 PAO      HD1    CD     .      .
 PAO      HD2    CD     .      .
 PAO      CG     CD     CB     .
 PAO      HG1    CG     .      .
 PAO      HG2    CG     .      .
 PAO      CB     CG     CA     .
 PAO      HB1    CB     .      .
 PAO      HB2    CB     .      .
 PAO      CA     CB     C      .
 PAO      HA     CA     .      .
 PAO      N      CA     HN1    .
 PAO      HN2    N      .      .
 PAO      HN1    N      .      .
 PAO      C      CA     OXT    .
 PAO      O      C      .      .
 PAO      OXT    C      .      END
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
 PAO      N      CA        single      1.450    0.020
 PAO      HN1    N         single      1.010    0.020
 PAO      HN2    N         single      1.010    0.020
 PAO      CA     CB        single      1.524    0.020
 PAO      C      CA        single      1.500    0.020
 PAO      HA     CA        single      1.099    0.020
 PAO      CB     CG        single      1.524    0.020
 PAO      HB1    CB        single      1.092    0.020
 PAO      HB2    CB        single      1.092    0.020
 PAO      CG     CD        single      1.524    0.020
 PAO      HG1    CG        single      1.092    0.020
 PAO      HG2    CG        single      1.092    0.020
 PAO      CD     NE        single      1.450    0.020
 PAO      HD1    CD        single      1.092    0.020
 PAO      HD2    CD        single      1.092    0.020
 PAO      NE     C1        single      1.330    0.020
 PAO      HNE    NE        single      1.010    0.020
 PAO      O      C         deloc       1.250    0.020
 PAO      OXT    C         deloc       1.250    0.020
 PAO      O1     C1        double      1.220    0.020
 PAO      C1     C1P       single      1.510    0.020
 PAO      C1P    P         single      1.812    0.020
 PAO      HP1    C1P       single      1.092    0.020
 PAO      HP2    C1P       single      1.092    0.020
 PAO      P      O1P       double      1.480    0.020
 PAO      O2P    P         single      1.610    0.020
 PAO      O3P    P         single      1.610    0.020
 PAO      HOP2   O2P       single      0.967    0.020
 PAO      HOP3   O3P       single      0.967    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
 PAO      O1P    P      O2P     109.500    3.000
 PAO      O1P    P      O3P     109.500    3.000
 PAO      O1P    P      C1P     109.500    3.000
 PAO      O2P    P      O3P     109.500    3.000
 PAO      O2P    P      C1P     109.500    3.000
 PAO      O3P    P      C1P     109.500    3.000
 PAO      P      O2P    HOP2    120.000    3.000
 PAO      P      O3P    HOP3    120.000    3.000
 PAO      P      C1P    HP1     109.500    3.000
 PAO      P      C1P    HP2     109.500    3.000
 PAO      P      C1P    C1      109.500    3.000
 PAO      HP1    C1P    HP2     107.900    3.000
 PAO      HP1    C1P    C1      109.470    3.000
 PAO      HP2    C1P    C1      109.470    3.000
 PAO      C1P    C1     O1      120.500    3.000
 PAO      C1P    C1     NE      116.500    3.000
 PAO      O1     C1     NE      123.000    3.000
 PAO      C1     NE     HNE     120.000    3.000
 PAO      C1     NE     CD      121.500    3.000
 PAO      HNE    NE     CD      118.500    3.000
 PAO      NE     CD     HD1     109.470    3.000
 PAO      NE     CD     HD2     109.470    3.000
 PAO      NE     CD     CG      112.000    3.000
 PAO      HD1    CD     HD2     107.900    3.000
 PAO      HD1    CD     CG      109.470    3.000
 PAO      HD2    CD     CG      109.470    3.000
 PAO      CD     CG     HG1     109.470    3.000
 PAO      CD     CG     HG2     109.470    3.000
 PAO      CD     CG     CB      111.000    3.000
 PAO      HG1    CG     HG2     107.900    3.000
 PAO      HG1    CG     CB      109.470    3.000
 PAO      HG2    CG     CB      109.470    3.000
 PAO      CG     CB     HB1     109.470    3.000
 PAO      CG     CB     HB2     109.470    3.000
 PAO      CG     CB     CA      111.000    3.000
 PAO      HB1    CB     HB2     107.900    3.000
 PAO      HB1    CB     CA      109.470    3.000
 PAO      HB2    CB     CA      109.470    3.000
 PAO      CB     CA     HA      108.340    3.000
 PAO      CB     CA     N       109.470    3.000
 PAO      CB     CA     C       109.470    3.000
 PAO      HA     CA     N       109.470    3.000
 PAO      HA     CA     C       108.810    3.000
 PAO      N      CA     C       109.470    3.000
 PAO      CA     N      HN2     120.000    3.000
 PAO      CA     N      HN1     120.000    3.000
 PAO      HN2    N      HN1     120.000    3.000
 PAO      CA     C      O       118.500    3.000
 PAO      CA     C      OXT     118.500    3.000
 PAO      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
 PAO      var_1    O1P    P      O2P    HOP2     -59.975   20.000   1
 PAO      var_2    O1P    P      O3P    HOP3    -179.994   20.000   1
 PAO      var_3    O1P    P      C1P    C1        60.002   20.000   1
 PAO      var_4    P      C1P    C1     NE       -90.019   20.000   3
 PAO      CONST_1  C1P    C1     NE     CD       180.000    0.000   0
 PAO      var_5    C1     NE     CD     CG       179.994   20.000   3
 PAO      var_6    NE     CD     CG     CB       179.990   20.000   3
 PAO      var_7    CD     CG     CB     CA       180.000   20.000   3
 PAO      var_8    CG     CB     CA     C       -179.960   20.000   3
 PAO      var_9    CB     CA     N      HN1       53.764   20.000   1
 PAO      var_10   CB     CA     C      OXT      -89.982   20.000   3
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
 PAO      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
 PAO      plan-1    N         0.020
 PAO      plan-1    CA        0.020
 PAO      plan-1    HN1       0.020
 PAO      plan-1    HN2       0.020
 PAO      plan-2    NE        0.020
 PAO      plan-2    CD        0.020
 PAO      plan-2    C1        0.020
 PAO      plan-2    HNE       0.020
 PAO      plan-3    C         0.020
 PAO      plan-3    CA        0.020
 PAO      plan-3    O         0.020
 PAO      plan-3    OXT       0.020
 PAO      plan-4    C1        0.020
 PAO      plan-4    NE        0.020
 PAO      plan-4    O1        0.020
 PAO      plan-4    C1P       0.020
 PAO      plan-4    HNE       0.020
# ------------------------------------------------------
