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
SAT      SAT 'sulfoacetic acid                    ' non-polymer        11   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SAT
#
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
 SAT           O2     O    OC       -0.500      0.000    0.000    0.000
 SAT           C1     C    C         0.000     -1.209    0.320    0.000
 SAT           O1     O    OC       -0.500     -1.537    1.528    0.000
 SAT           C2     C    CH2       0.000     -2.272   -0.748    0.000
 SAT           H21    H    H         0.000     -2.162   -1.369    0.891
 SAT           H22    H    H         0.000     -2.162   -1.369   -0.891
 SAT           S1     S    ST        0.000     -3.911    0.029    0.000
 SAT           O5     O    OS        0.000     -4.152    0.685   -1.237
 SAT           O3     O    OS        0.000     -4.152    0.685    1.237
 SAT           O4     O    OH1       0.000     -4.886   -1.140    0.000
 SAT           HO4    H    H         0.000     -5.817   -0.949    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
 SAT      O2     n/a    C1     START
 SAT      C1     O2     C2     .
 SAT      O1     C1     .      .
 SAT      C2     C1     S1     .
 SAT      H21    C2     .      .
 SAT      H22    C2     .      .
 SAT      S1     C2     O4     .
 SAT      O5     S1     .      .
 SAT      O3     S1     .      .
 SAT      O4     S1     HO4    .
 SAT      HO4    O4     .      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
 SAT      O5     S1        double      1.436    0.020
 SAT      O3     S1        double      1.436    0.020
 SAT      O4     S1        single      1.635    0.020
 SAT      S1     C2        single      1.662    0.020
 SAT      C2     C1        single      1.510    0.020
 SAT      O1     C1        deloc       1.250    0.020
 SAT      C1     O2        deloc       1.250    0.020
 SAT      HO4    O4        single      0.967    0.020
 SAT      H21    C2        single      1.092    0.020
 SAT      H22    C2        single      1.092    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
 SAT      O2     C1     O1      123.000    3.000
 SAT      O2     C1     C2      118.500    3.000
 SAT      O1     C1     C2      118.500    3.000
 SAT      C1     C2     H21     109.470    3.000
 SAT      C1     C2     H22     109.470    3.000
 SAT      C1     C2     S1      109.500    3.000
 SAT      H21    C2     H22     107.900    3.000
 SAT      H21    C2     S1      109.500    3.000
 SAT      H22    C2     S1      109.500    3.000
 SAT      C2     S1     O5      109.500    3.000
 SAT      C2     S1     O3      109.500    3.000
 SAT      C2     S1     O4      109.500    3.000
 SAT      O5     S1     O3      109.500    3.000
 SAT      O5     S1     O4      109.500    3.000
 SAT      O3     S1     O4      109.500    3.000
 SAT      S1     O4     HO4     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
 SAT      var_1    O2     C1     C2     S1       180.000   20.000   3
 SAT      var_2    C1     C2     S1     O4       180.000   20.000   1
 SAT      var_3    C2     S1     O4     HO4      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
 SAT      chir_01  S1     O5     O3     O4        negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 SAT      plan-1    C1        0.020
 SAT      plan-1    C2        0.000
 SAT      plan-1    O1        0.000
 SAT      plan-1    O2        0.000
# ------------------------------------------------------
