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
PS9      PS9 'octathiocane                        ' non-polymer         8   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PS9
#
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
 PS9           S3     S    S2        0.000      0.000    0.000    0.000
 PS9           S4     S    S2        0.000     -1.087   -1.707    0.238
 PS9           S5     S    S2        0.000     -2.894   -1.433   -0.666
 PS9           S6     S    S2        0.000     -4.001   -0.503    0.814
 PS9           S7     S    S2        0.000     -4.368    1.331   -0.063
 PS9           S8     S    S2        0.000     -2.580    1.827   -0.887
 PS9           S9     S    S2        0.000     -1.527    2.738    0.593
 PS9           S2     S    S2        0.000     -0.637    1.164    1.589
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
 PS9      S3     n/a    S4     START
 PS9      S4     S3     S5     .
 PS9      S5     S4     S6     .
 PS9      S6     S5     S7     .
 PS9      S7     S6     S8     .
 PS9      S8     S7     S9     .
 PS9      S9     S8     S2     .
 PS9      S2     S9     .      END
 PS9      S2     S3     .    ADD
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
 PS9      S2     S9        single      2.000    0.020
 PS9      S2     S3        single      2.000    0.020
 PS9      S4     S3        single      2.000    0.020
 PS9      S5     S4        single      2.000    0.020
 PS9      S6     S5        single      2.000    0.020
 PS9      S7     S6        single      2.000    0.020
 PS9      S8     S7        single      2.000    0.020
 PS9      S9     S8        single      2.000    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
 PS9      S4     S3     S2      102.556    3.000
 PS9      S3     S4     S5      107.974    3.000
 PS9      S4     S5     S6      102.562    3.000
 PS9      S5     S6     S7      100.990    3.000
 PS9      S6     S7     S8      103.473    3.000
 PS9      S7     S8     S9      105.687    3.000
 PS9      S8     S9     S2      103.460    3.000
 PS9      S9     S2     S3      101.026    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
 PS9      var_1    S3     S4     S5     S6       -85.395   20.000   1
 PS9      var_2    S4     S5     S6     S7       116.210   20.000   1
 PS9      var_3    S5     S6     S7     S8       -43.169   20.000   1
 PS9      var_4    S6     S7     S8     S9       -85.982   20.000   1
 PS9      var_5    S7     S8     S9     S2        86.007   20.000   1
 PS9      var_6    S8     S9     S2     S3        43.164   20.000   1
 PS9      var_7    S9     S2     S3     S4      -116.215   20.000   1
# ------------------------------------------------------
