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
SOH      SOH 'HYDROGEN SULFATE                    ' non-polymer         6   5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SOH
#
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
 SOH           O4     O    OS        0.000      0.000    0.000    0.000
 SOH           S      S    ST        0.000     -1.167    0.000    0.869
 SOH           O2     O    OS       -1.000     -1.963   -1.208    0.724
 SOH           O3     O    OS        0.000     -1.963    1.208    0.724
 SOH           O1     O    OH1       0.000     -0.640    0.000    2.297
 SOH           HO1    H    H         0.000     -1.270    0.000    3.009
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
 SOH      O4     n/a    S      START
 SOH      S      O4     O1     .
 SOH      O2     S      .      .
 SOH      O3     S      .      .
 SOH      O1     S      HO1    .
 SOH      HO1    O1     .      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
 SOH      O1     S         single      1.635    0.020
 SOH      O2     S         deloc       1.480    0.020
 SOH      O3     S         deloc       1.480    0.020
 SOH      S      O4        deloc       1.480    0.020
 SOH      HO1    O1        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
 SOH      O4     S      O2      109.500    3.000
 SOH      O4     S      O3      109.500    3.000
 SOH      O4     S      O1      109.500    3.000
 SOH      O2     S      O3      109.500    3.000
 SOH      O2     S      O1      109.500    3.000
 SOH      O3     S      O1      109.500    3.000
 SOH      S      O1     HO1     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
 SOH      var_1    O4     S      O1     HO1      180.000   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
 SOH      chir_01  S      O1     O2     O3        negativ
# ------------------------------------------------------
