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
SFO      SFO 'SULFONIC ACID                       ' non-polymer         7   4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SFO
#
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
 SFO           O1     O    O         0.000      0.000    0.000    0.000
 SFO           S      S    ST        0.000      0.000    0.000    0.000
 SFO           HS1    H    H         0.000      0.000    0.000    0.000
 SFO           O2     O    OH1       0.000      0.000    0.000    0.000
 SFO           HO2    H    H         0.000      0.000    0.000    0.000
 SFO           O3     O    OH1       0.000      0.000    0.000    0.000
 SFO           HO3    H    H         0.000      0.000    0.000    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
 SFO      O1     n/a    S      START
 SFO      S      O1     O3     .
 SFO      HS1    S      .      .
 SFO      O2     S      HO2    .
 SFO      HO2    O2     .      .
 SFO      O3     S      HO3    .
 SFO      HO3    O3     .      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
 SFO      S      O1        double      1.436    0.020
 SFO      O2     S         single      1.635    0.020
 SFO      O3     S         single      1.635    0.020
 SFO      HO3    O3        single      0.967    0.020
 SFO      HS1    S         single      1.234    0.020
 SFO      HO2    O2        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
 SFO      O1     S      HS1     109.500    3.000
 SFO      O1     S      O2      109.500    3.000
 SFO      O1     S      O3      109.500    3.000
 SFO      HS1    S      O2      109.500    3.000
 SFO      HS1    S      O3      109.500    3.000
 SFO      O2     S      O3      109.500    3.000
 SFO      S      O2     HO2     120.000    3.000
 SFO      S      O3     HO3     120.000    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
 SFO      var_1    O1     S      O2     HO2        0.000   20.000   1
 SFO      var_2    O1     S      O3     HO3        0.000   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
 SFO      chir_01  S      O1     O2     O3        positiv
# ------------------------------------------------------
