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
PI       PI  'HYDROGENPHOSPHATE ION               ' non-polymer         5   5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PI
#
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
 PI            O4     O    OP       -0.750      0.000    0.000    0.000
 PI            P      P    P         0.000      0.000    0.000    0.000
 PI            O1     O    OP       -0.750      0.000    0.000    0.000
 PI            O2     O    OP       -0.750      0.000    0.000    0.000
 PI            O3     O    OP       -0.750      0.000    0.000    0.000
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
 PI       O4     n/a    P      START
 PI       P      O4     O3     .
 PI       O1     P      .      .
 PI       O2     P      .      .
 PI       O3     P      .      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
 PI       O1     P         deloc       1.510    0.020
 PI       O2     P         deloc       1.510    0.020
 PI       O3     P         deloc       1.510    0.020
 PI       P      O4        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
 PI       O4     P      O1      119.900    3.000
 PI       O4     P      O2      119.900    3.000
 PI       O4     P      O3      119.900    3.000
 PI       O1     P      O2      119.900    3.000
 PI       O1     P      O3      119.900    3.000
 PI       O2     P      O3      119.900    3.000
# ------------------------------------------------------
