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
X1S      X1S '3-SULFOPROPANOIC ACID               ' non-polymer        14   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_X1S
#
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
 X1S           O3     O    OS        0.000      0.000    0.000    0.000
 X1S           S      S    ST        0.000     -0.873    0.453    1.025
 X1S           O2     O    OS        0.000     -0.960   -0.230    2.268
 X1S           O1     O    OH1       0.000     -0.341    1.832    1.390
 X1S           H1     H    H         0.000      0.530    1.893    1.765
 X1S           CB     C    CH2       0.000     -2.529    0.770    0.356
 X1S           HB1C   H    H         0.000     -2.450    1.422   -0.516
 X1S           HB2C   H    H         0.000     -3.142    1.257    1.118
 X1S           CG     C    CH2       0.000     -3.177   -0.555   -0.052
 X1S           HG1C   H    H         0.000     -3.254   -1.206    0.822
 X1S           HG2C   H    H         0.000     -2.562   -1.040   -0.813
 X1S           CD     C    C         0.000     -4.553   -0.292   -0.608
 X1S           OE1    O    OC       -0.500     -4.987    0.880   -0.673
 X1S           OE2    O    OC       -0.500     -5.261   -1.244   -1.004
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
 X1S      O3     n/a    S      START
 X1S      S      O3     CB     .
 X1S      O2     S      .      .
 X1S      O1     S      H1     .
 X1S      H1     O1     .      .
 X1S      CB     S      CG     .
 X1S      HB1C   CB     .      .
 X1S      HB2C   CB     .      .
 X1S      CG     CB     CD     .
 X1S      HG1C   CG     .      .
 X1S      HG2C   CG     .      .
 X1S      CD     CG     OE2    .
 X1S      OE1    CD     .      .
 X1S      OE2    CD     .      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
 X1S      CG     CB        single      1.524    0.020
 X1S      CB     S         single      1.662    0.020
 X1S      CD     CG        single      1.510    0.020
 X1S      OE1    CD        deloc       1.250    0.020
 X1S      OE2    CD        deloc       1.250    0.020
 X1S      O1     S         single      1.635    0.020
 X1S      O2     S         double      1.436    0.020
 X1S      S      O3        double      1.436    0.020
 X1S      HB1C   CB        single      1.092    0.020
 X1S      HB2C   CB        single      1.092    0.020
 X1S      HG1C   CG        single      1.092    0.020
 X1S      HG2C   CG        single      1.092    0.020
 X1S      H1     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
 X1S      O3     S      O2      109.500    3.000
 X1S      O3     S      O1      109.500    3.000
 X1S      O3     S      CB      109.500    3.000
 X1S      O2     S      O1      109.500    3.000
 X1S      O2     S      CB      109.500    3.000
 X1S      O1     S      CB      109.500    3.000
 X1S      S      O1     H1      120.000    3.000
 X1S      S      CB     HB1C    109.500    3.000
 X1S      S      CB     HB2C    109.500    3.000
 X1S      S      CB     CG      109.500    3.000
 X1S      HB1C   CB     HB2C    107.900    3.000
 X1S      HB1C   CB     CG      109.470    3.000
 X1S      HB2C   CB     CG      109.470    3.000
 X1S      CB     CG     HG1C    109.470    3.000
 X1S      CB     CG     HG2C    109.470    3.000
 X1S      CB     CG     CD      109.470    3.000
 X1S      HG1C   CG     HG2C    107.900    3.000
 X1S      HG1C   CG     CD      109.470    3.000
 X1S      HG2C   CG     CD      109.470    3.000
 X1S      CG     CD     OE1     118.500    3.000
 X1S      CG     CD     OE2     118.500    3.000
 X1S      OE1    CD     OE2     123.000    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
 X1S      var_1    O3     S      O1     H1       -63.936   20.000   1
 X1S      var_2    O3     S      CB     CG        68.358   20.000   1
 X1S      var_3    S      CB     CG     CD       180.000   20.000   3
 X1S      var_4    CB     CG     CD     OE2      180.000   20.000   3
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
 X1S      chir_01  S      CB     O1     O2        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
 X1S      plan-1    CD        0.020
 X1S      plan-1    CG        0.000
 X1S      plan-1    OE1       0.000
 X1S      plan-1    OE2       0.000
# ------------------------------------------------------
