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
ATH      ATH '4-HYDROXY-ACONITATE ION             ' non-polymer        16  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ATH
#
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
 ATH           O6     O    OC       -0.500      0.000    0.000    0.000
 ATH           C6     C    C         0.000     -0.965    0.788    0.114
 ATH           O5     O    OC       -0.500     -0.772    1.960    0.509
 ATH           C3     C    C         0.000     -2.330    0.338   -0.217
 ATH           C2     C    C1        0.000     -3.379    1.144    0.016
 ATH           H2     H    H         0.000     -3.218    2.186    0.233
 ATH           C1     C    C         0.000     -4.752    0.601   -0.026
 ATH           O2     O    OC       -0.500     -5.733    1.372    0.063
 ATH           O1     O    OC       -0.500     -4.933   -0.631   -0.150
 ATH           C4     C    CH1       0.000     -2.548   -1.028   -0.816
 ATH           H4     H    H         0.000     -3.541   -1.068   -1.284
 ATH           OH     O    OH1       0.000     -1.546   -1.280   -1.804
 ATH           HH     H    H         0.000     -0.678   -1.315   -1.380
 ATH           C5     C    C         0.000     -2.459   -2.072    0.267
 ATH           O3     O    OC       -0.500     -1.537   -2.916    0.248
 ATH           O4     O    OC       -0.500     -3.308   -2.094    1.186
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
 ATH      O6     n/a    C6     START
 ATH      C6     O6     C3     .
 ATH      O5     C6     .      .
 ATH      C3     C6     C4     .
 ATH      C2     C3     C1     .
 ATH      H2     C2     .      .
 ATH      C1     C2     O1     .
 ATH      O2     C1     .      .
 ATH      O1     C1     .      .
 ATH      C4     C3     C5     .
 ATH      H4     C4     .      .
 ATH      OH     C4     HH     .
 ATH      HH     OH     .      .
 ATH      C5     C4     O4     .
 ATH      O3     C5     .      .
 ATH      O4     C5     .      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
 ATH      C1     C2        single      1.475    0.020
 ATH      O1     C1        deloc       1.250    0.020
 ATH      O2     C1        deloc       1.250    0.020
 ATH      C2     C3        double      1.340    0.020
 ATH      H2     C2        single      1.077    0.020
 ATH      C4     C3        single      1.500    0.020
 ATH      C3     C6        single      1.460    0.020
 ATH      C5     C4        single      1.500    0.020
 ATH      OH     C4        single      1.432    0.020
 ATH      H4     C4        single      1.099    0.020
 ATH      O3     C5        deloc       1.250    0.020
 ATH      O4     C5        deloc       1.250    0.020
 ATH      O5     C6        deloc       1.250    0.020
 ATH      C6     O6        deloc       1.250    0.020
 ATH      HH     OH        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
 ATH      O6     C6     O5      123.000    3.000
 ATH      O6     C6     C3      120.000    3.000
 ATH      O5     C6     C3      120.000    3.000
 ATH      C6     C3     C2      120.000    3.000
 ATH      C6     C3     C4      120.000    3.000
 ATH      C2     C3     C4      120.000    3.000
 ATH      C3     C2     H2      120.000    3.000
 ATH      C3     C2     C1      120.000    3.000
 ATH      H2     C2     C1      120.000    3.000
 ATH      C2     C1     O2      120.000    3.000
 ATH      C2     C1     O1      120.000    3.000
 ATH      O2     C1     O1      123.000    3.000
 ATH      C3     C4     H4      108.810    3.000
 ATH      C3     C4     OH      109.470    3.000
 ATH      C3     C4     C5      111.000    3.000
 ATH      H4     C4     OH      109.470    3.000
 ATH      H4     C4     C5      108.810    3.000
 ATH      OH     C4     C5      109.470    3.000
 ATH      C4     OH     HH      109.470    3.000
 ATH      C4     C5     O3      118.500    3.000
 ATH      C4     C5     O4      118.500    3.000
 ATH      O3     C5     O4      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
 ATH      var_1    O6     C6     C3     C4        -5.790   20.000   1
 ATH      CONST_1  C6     C3     C2     C1      -166.354    0.000   0
 ATH      var_2    C3     C2     C1     O1         6.940   20.000   1
 ATH      var_3    C6     C3     C4     C5        77.929   20.000   3
 ATH      var_4    C3     C4     OH     HH        64.548   20.000   1
 ATH      var_5    C3     C4     C5     O4        64.987   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
 ATH      chir_01  C4     C3     C5     OH        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
 ATH      plan-1    C1        0.020
 ATH      plan-1    C2        0.020
 ATH      plan-1    O1        0.020
 ATH      plan-1    O2        0.020
 ATH      plan-1    H2        0.020
 ATH      plan-2    C2        0.020
 ATH      plan-2    C1        0.020
 ATH      plan-2    C3        0.020
 ATH      plan-2    H2        0.020
 ATH      plan-2    C4        0.020
 ATH      plan-2    C6        0.020
 ATH      plan-3    C5        0.020
 ATH      plan-3    C4        0.020
 ATH      plan-3    O3        0.020
 ATH      plan-3    O4        0.020
 ATH      plan-4    C6        0.020
 ATH      plan-4    C3        0.020
 ATH      plan-4    O5        0.020
 ATH      plan-4    O6        0.020
# ------------------------------------------------------
