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
PPV      PPV 'PYROPHOSPHATE                       ' non-polymer         9   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PPV
#
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
 PPV           O32    O    OP       -0.666      0.000    0.000    0.000
 PPV           P2     P    P         0.000     -0.508   -0.322    1.388
 PPV           O12    O    OP       -0.666      0.341   -1.418    1.995
 PPV           O22    O    OP       -0.666     -0.430    0.914    2.256
 PPV           OPP    O    O2        0.000     -2.038   -0.818    1.298
 PPV           P1     P    P         0.000     -2.879    0.391    0.647
 PPV           O11    O    OP       -0.666     -4.333   -0.012    0.533
 PPV           O21    O    OP       -0.666     -2.332    0.702   -0.729
 PPV           O31    O    OP       -0.666     -2.763    1.616    1.527
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
 PPV      O32    n/a    P2     START
 PPV      P2     O32    OPP    .
 PPV      O12    P2     .      .
 PPV      O22    P2     .      .
 PPV      OPP    P2     P1     .
 PPV      P1     OPP    O31    .
 PPV      O11    P1     .      .
 PPV      O21    P1     .      .
 PPV      O31    P1     .      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
 PPV      O11    P1        deloc       1.510    0.020
 PPV      O21    P1        deloc       1.510    0.020
 PPV      O31    P1        deloc       1.510    0.020
 PPV      P1     OPP       single      1.610    0.020
 PPV      OPP    P2        single      1.610    0.020
 PPV      O12    P2        deloc       1.510    0.020
 PPV      O22    P2        deloc       1.510    0.020
 PPV      P2     O32       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
 PPV      O32    P2     O12     119.900    3.000
 PPV      O32    P2     O22     119.900    3.000
 PPV      O32    P2     OPP     108.200    3.000
 PPV      O12    P2     O22     119.900    3.000
 PPV      O12    P2     OPP     108.200    3.000
 PPV      O22    P2     OPP     108.200    3.000
 PPV      P2     OPP    P1      120.500    3.000
 PPV      OPP    P1     O11     108.200    3.000
 PPV      OPP    P1     O21     108.200    3.000
 PPV      OPP    P1     O31     108.200    3.000
 PPV      O11    P1     O21     119.900    3.000
 PPV      O11    P1     O31     119.900    3.000
 PPV      O21    P1     O31     119.900    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
 PPV      var_1    O32    P2     OPP    P1       -59.994   20.000   1
 PPV      var_2    P2     OPP    P1     O31      -60.100   20.000   1
# ------------------------------------------------------
