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
S4H      S4H 'trithiosulfurous acid               ' non-polymer         6   4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_S4H
#
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
 S4H           S3     S    S1        0.000      0.000    0.000    0.000
 S4H           S2     S    S3        0.000     -1.455   -0.653    0.841
 S4H           S4     S    SH1       0.000     -3.001    0.000   -0.337
 S4H           HS4    H    H         0.000     -3.184    1.313   -0.172
 S4H           S1     S    SH1       0.000     -1.371   -2.657    0.421
 S4H           HS1    H    H         0.000     -0.394   -3.236    1.124
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
 S4H      S3     n/a    S2     START
 S4H      S2     S3     S1     .
 S4H      S4     S2     HS4    .
 S4H      HS4    S4     .      .
 S4H      S1     S2     HS1    .
 S4H      HS1    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
 S4H      S1     S2        single      1.970    0.020
 S4H      HS1    S1        single      1.330    0.020
 S4H      S4     S2        single      1.970    0.020
 S4H      S2     S3        double      1.845    0.020
 S4H      HS4    S4        single      1.330    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
 S4H      S3     S2     S4      103.027    3.000
 S4H      S3     S2     S1      103.027    3.000
 S4H      S4     S2     S1      102.993    3.000
 S4H      S2     S4     HS4     109.500    3.000
 S4H      S2     S1     HS1     109.500    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
 S4H      var_1    S3     S2     S4     HS4      -73.092   20.000   1
 S4H      var_2    S3     S2     S1     HS1       73.092   20.000   1
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
 S4H      chir_01  S2     S1     S3     S4        negativ
# ------------------------------------------------------
