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
PPK      PPK '(DIPHOSPHONO)AMINOPHOSPHONIC ACID   ' non-polymer        17  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PPK
#
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
 PPK           O4A    O    OP       -0.666      0.000    0.000    0.000
 PPK           PA     P    P         0.000     -0.901   -0.933   -0.779
 PPK           O1A    O    OP       -0.666     -0.071   -2.038   -1.396
 PPK           O2A    O    OP       -0.666     -1.602   -0.160   -1.875
 PPK           O3A    O    O2        0.000     -1.996   -1.573    0.212
 PPK           PB     P    P         0.000     -2.839   -0.346    0.828
 PPK           O2B    O    O         0.000     -1.928    0.556    1.565
 PPK           O1B    O    OH1       0.000     -3.552    0.465   -0.364
 PPK           H1B    H    H         0.000     -4.182    0.017   -0.944
 PPK           N3B    N    NH1       0.000     -4.009   -0.944    1.879
 PPK           H3B    H    H         0.000     -4.178   -1.913    2.105
 PPK           PG     P    P         0.000     -4.843    0.389    2.479
 PPK           O3G    O    O         0.000     -3.902    1.281    3.191
 PPK           O2G    O    OH1       0.000     -5.524    1.189    1.260
 PPK           H2G    H    H         0.000     -6.169    0.746    0.692
 PPK           O1G    O    OH1       0.000     -5.987   -0.109    3.498
 PPK           H1G    H    H         0.000     -6.561    0.537    3.934
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
 PPK      O4A    n/a    PA     START
 PPK      PA     O4A    O3A    .
 PPK      O1A    PA     .      .
 PPK      O2A    PA     .      .
 PPK      O3A    PA     PB     .
 PPK      PB     O3A    N3B    .
 PPK      O2B    PB     .      .
 PPK      O1B    PB     H1B    .
 PPK      H1B    O1B    .      .
 PPK      N3B    PB     PG     .
 PPK      H3B    N3B    .      .
 PPK      PG     N3B    O1G    .
 PPK      O3G    PG     .      .
 PPK      O2G    PG     H2G    .
 PPK      H2G    O2G    .      .
 PPK      O1G    PG     H1G    .
 PPK      H1G    O1G    .      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
 PPK      O1G    PG        single      1.610    0.020
 PPK      H1G    O1G       single      0.967    0.020
 PPK      O2G    PG        single      1.610    0.020
 PPK      O3G    PG        double      1.480    0.020
 PPK      PG     N3B       single      1.750    0.020
 PPK      H2G    O2G       single      0.967    0.020
 PPK      N3B    PB        single      1.750    0.020
 PPK      H3B    N3B       single      1.010    0.020
 PPK      O1B    PB        single      1.610    0.020
 PPK      O2B    PB        double      1.480    0.020
 PPK      PB     O3A       single      1.610    0.020
 PPK      H1B    O1B       single      0.967    0.020
 PPK      O3A    PA        single      1.610    0.020
 PPK      O1A    PA        deloc       1.510    0.020
 PPK      O2A    PA        deloc       1.510    0.020
 PPK      PA     O4A       deloc       1.510    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
 PPK      O4A    PA     O1A     119.900    3.000
 PPK      O4A    PA     O2A     119.900    3.000
 PPK      O4A    PA     O3A     108.200    3.000
 PPK      O1A    PA     O2A     119.900    3.000
 PPK      O1A    PA     O3A     108.200    3.000
 PPK      O2A    PA     O3A     108.200    3.000
 PPK      PA     O3A    PB      120.500    3.000
 PPK      O3A    PB     O2B     109.500    3.000
 PPK      O3A    PB     O1B     109.500    3.000
 PPK      O3A    PB     N3B     109.500    3.000
 PPK      O2B    PB     O1B     109.500    3.000
 PPK      O2B    PB     N3B     109.500    3.000
 PPK      O1B    PB     N3B     109.500    3.000
 PPK      PB     O1B    H1B     120.000    3.000
 PPK      PB     N3B    H3B     120.000    3.000
 PPK      PB     N3B    PG      120.000    3.000
 PPK      H3B    N3B    PG      120.000    3.000
 PPK      N3B    PG     O3G     109.500    3.000
 PPK      N3B    PG     O2G     109.500    3.000
 PPK      N3B    PG     O1G     109.500    3.000
 PPK      O3G    PG     O2G     109.500    3.000
 PPK      O3G    PG     O1G     109.500    3.000
 PPK      O2G    PG     O1G     109.500    3.000
 PPK      PG     O2G    H2G     120.000    3.000
 PPK      PG     O1G    H1G     120.000    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
 PPK      var_1    O4A    PA     O3A    PB        60.016   20.000   1
 PPK      var_2    PA     O3A    PB     N3B      179.994   20.000   1
 PPK      var_3    O3A    PB     O1B    H1B       60.012   20.000   1
 PPK      var_4    O3A    PB     N3B    PG       179.979   20.000   1
 PPK      var_5    PB     N3B    PG     O1G      179.984   20.000   1
 PPK      var_6    N3B    PG     O2G    H2G       60.002   20.000   1
 PPK      var_7    N3B    PG     O1G    H1G      180.000   20.000   1
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
 PPK      plan-1    N3B       0.020
 PPK      plan-1    PG        0.000
 PPK      plan-1    PB        0.000
 PPK      plan-1    H3B       0.000
# ------------------------------------------------------
