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
TAU      TAU '2-AMINOETHANESULFONIC ACID          ' non-polymer        14   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TAU
#
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
 TAU           O3     O    OS        0.000      0.000    0.000    0.000
 TAU           S      S    ST        0.000     -1.386   -0.094   -0.301
 TAU           O1     O    OS        0.000     -2.081    0.937   -0.988
 TAU           O2     O    OH1       0.000     -1.438   -1.251   -1.287
 TAU           H2     H    H         0.000     -0.995   -1.151   -2.122
 TAU           C2     C    CH2       0.000     -2.335   -0.713    1.114
 TAU           H2C1   H    H         0.000     -1.861   -1.617    1.501
 TAU           H2C2   H    H         0.000     -3.353   -0.947    0.793
 TAU           C1     C    CH2       0.000     -2.375    0.353    2.209
 TAU           H1C1   H    H         0.000     -2.849    1.257    1.818
 TAU           H1C2   H    H         0.000     -1.357    0.586    2.526
 TAU           N1     N    NH2       0.000     -3.145   -0.148    3.355
 TAU           H1N2   H    H         0.000     -3.551   -1.076    3.332
 TAU           H1N1   H    H         0.000     -3.274    0.432    4.176
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
 TAU      O3     n/a    S      START
 TAU      S      O3     C2     .
 TAU      O1     S      .      .
 TAU      O2     S      H2     .
 TAU      H2     O2     .      .
 TAU      C2     S      C1     .
 TAU      H2C1   C2     .      .
 TAU      H2C2   C2     .      .
 TAU      C1     C2     N1     .
 TAU      H1C1   C1     .      .
 TAU      H1C2   C1     .      .
 TAU      N1     C1     H1N1   .
 TAU      H1N2   N1     .      .
 TAU      H1N1   N1     .      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
 TAU      C1     C2        single      1.524    0.020
 TAU      N1     C1        single      1.450    0.020
 TAU      H1C1   C1        single      1.092    0.020
 TAU      H1C2   C1        single      1.092    0.020
 TAU      C2     S         single      1.662    0.020
 TAU      H2C1   C2        single      1.092    0.020
 TAU      H2C2   C2        single      1.092    0.020
 TAU      H1N1   N1        single      1.010    0.020
 TAU      H1N2   N1        single      1.010    0.020
 TAU      O1     S         double      1.436    0.020
 TAU      O2     S         single      1.635    0.020
 TAU      S      O3        double      1.436    0.020
 TAU      H2     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
 TAU      O3     S      O1      109.500    3.000
 TAU      O3     S      O2      109.500    3.000
 TAU      O3     S      C2      109.500    3.000
 TAU      O1     S      O2      109.500    3.000
 TAU      O1     S      C2      109.500    3.000
 TAU      O2     S      C2      109.500    3.000
 TAU      S      O2     H2      120.000    3.000
 TAU      S      C2     H2C1    109.500    3.000
 TAU      S      C2     H2C2    109.500    3.000
 TAU      S      C2     C1      109.500    3.000
 TAU      H2C1   C2     H2C2    107.900    3.000
 TAU      H2C1   C2     C1      109.470    3.000
 TAU      H2C2   C2     C1      109.470    3.000
 TAU      C2     C1     H1C1    109.470    3.000
 TAU      C2     C1     H1C2    109.470    3.000
 TAU      C2     C1     N1      109.470    3.000
 TAU      H1C1   C1     H1C2    107.900    3.000
 TAU      H1C1   C1     N1      109.470    3.000
 TAU      H1C2   C1     N1      109.470    3.000
 TAU      C1     N1     H1N2    120.000    3.000
 TAU      C1     N1     H1N1    120.000    3.000
 TAU      H1N2   N1     H1N1    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
 TAU      var_1    O3     S      O2     H2       -63.816   20.000   1
 TAU      var_2    O3     S      C2     C1        70.311   20.000   1
 TAU      var_3    S      C2     C1     N1       179.987   20.000   3
 TAU      var_4    C2     C1     N1     H1N1    -179.981   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
 TAU      chir_01  S      C2     O1     O2        positiv
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
 TAU      plan-1    N1        0.020
 TAU      plan-1    C1        0.000
 TAU      plan-1    H1N1      0.000
 TAU      plan-1    H1N2      0.000
# ------------------------------------------------------
