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
PIS      PIS 'TRIHYDROGEN THIODIPHOSPHATE         ' non-polymer        10   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PIS
#
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
 PIS           O6     O    O         0.000      0.000    0.000    0.000
 PIS           P2     P    P         0.000     -1.420    0.396    0.135
 PIS           S1     S    S1       -1.000     -2.604   -1.327    0.482
 PIS           O4     O    OH1       0.000     -1.577    1.415    1.373
 PIS           HO4    H    H         0.000     -1.326    1.135    2.264
 PIS           O1     O    O2        0.000     -1.907    1.119   -1.219
 PIS           P1     P    P         0.000     -1.723    0.050   -2.409
 PIS           O2     O    OP       -0.666     -0.255   -0.072   -2.755
 PIS           O3     O    OP       -0.666     -2.492    0.514   -3.626
 PIS           O5     O    OP       -0.666     -2.249   -1.296   -1.962
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
 PIS      O6     n/a    P2     START
 PIS      P2     O6     O1     .
 PIS      S1     P2     .      .
 PIS      O4     P2     HO4    .
 PIS      HO4    O4     .      .
 PIS      O1     P2     P1     .
 PIS      P1     O1     O5     .
 PIS      O2     P1     .      .
 PIS      O3     P1     .      .
 PIS      O5     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
 PIS      P1     O1        single      1.610    0.020
 PIS      O2     P1        deloc       1.510    0.020
 PIS      O3     P1        deloc       1.510    0.020
 PIS      O5     P1        deloc       1.510    0.020
 PIS      O1     P2        single      1.610    0.020
 PIS      S1     P2        single      1.950    0.020
 PIS      O4     P2        single      1.610    0.020
 PIS      P2     O6        double      1.480    0.020
 PIS      HO4    O4        single      0.967    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
 PIS      O6     P2     S1      109.500    3.000
 PIS      O6     P2     O4      109.500    3.000
 PIS      O6     P2     O1      109.500    3.000
 PIS      S1     P2     O4      109.500    3.000
 PIS      S1     P2     O1      109.500    3.000
 PIS      O4     P2     O1      109.500    3.000
 PIS      P2     O4     HO4     120.000    3.000
 PIS      P2     O1     P1      120.500    3.000
 PIS      O1     P1     O2      108.200    3.000
 PIS      O1     P1     O3      108.200    3.000
 PIS      O1     P1     O5      108.200    3.000
 PIS      O2     P1     O3      119.900    3.000
 PIS      O2     P1     O5      119.900    3.000
 PIS      O3     P1     O5      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
 PIS      var_1    O6     P2     O4     HO4      -59.994   20.000   1
 PIS      var_2    O6     P2     O1     P1        59.989   20.000   1
 PIS      var_3    P2     O1     P1     O5        44.985   20.000   1
# ------------------------------------------------------
