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
THJ      THJ 'THIOSULFATE                         ' non-polymer         5   5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_THJ
#
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
 THJ           S2     S    S1       -1.000      0.000    0.000    0.000
 THJ           S1     S    ST        0.000     -2.050    0.000    0.000
 THJ           O1     O    OS        0.000     -2.469   -1.393    0.000
 THJ           O2     O    OS        0.000     -2.469   -1.393    0.000
 THJ           O3     O    OS       -1.000     -2.469   -1.393    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
 THJ      S2     n/a    S1     START
 THJ      S1     S2     O3     .
 THJ      O1     S1     .      .
 THJ      O2     S1     .      .
 THJ      O3     S1     .      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
 THJ      O1     S1        deloc       1.480    0.020
 THJ      O2     S1        deloc       1.480    0.020
 THJ      O3     S1        deloc       1.480    0.020
 THJ      S1     S2        single      1.800    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
 THJ      S2     S1     O1      109.500    3.000
 THJ      S2     S1     O2      109.500    3.000
 THJ      S2     S1     O3      109.500    3.000
 THJ      O1     S1     O2      109.500    3.000
 THJ      O1     S1     O3      109.500    3.000
 THJ      O2     S1     O3      109.500    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
 THJ      chir_01  S1     O1     O2     O3        negativ
# ------------------------------------------------------
