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
PEJ      PEJ 'PERIODATE                           ' non-polymer         5   5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PEJ
#
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
 PEJ           O4     O    O         0.000      0.000    0.000    0.000
 PEJ           I      I    I         0.000     -1.725    0.000   -0.386
 PEJ           O1     O    O        -1.000     -2.119   -1.443   -1.328
 PEJ           O2     O    O         0.000     -2.119    1.443   -1.328
 PEJ           O3     O    O         0.000     -2.663    0.000    1.113
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
 PEJ      O4     n/a    I      START
 PEJ      I      O4     O3     .
 PEJ      O1     I      .      .
 PEJ      O2     I      .      .
 PEJ      O3     I      .      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
 PEJ      O1     I         single      1.940    0.020
 PEJ      O2     I         double      1.940    0.020
 PEJ      O3     I         double      1.940    0.020
 PEJ      I      O4        double      1.940    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
 PEJ      O4     I      O1      109.488    3.000
 PEJ      O4     I      O2      109.488    3.000
 PEJ      O4     I      O3      109.437    3.000
 PEJ      O1     I      O2      109.437    3.000
 PEJ      O1     I      O3      109.488    3.000
 PEJ      O2     I      O3      109.488    3.000
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
 PEJ      chir_01  I      O4     O1     O2        both
# ------------------------------------------------------
