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
FIX      FIX 'D-fructuronic acid                  ' non-polymer        20  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FIX
#
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
 FIX           O6     O    O         0.000      0.000    0.000    0.000
 FIX           C6     C    C1        0.000     -1.117    0.307    0.339
 FIX           H6     H    H         0.000     -1.439    0.135    1.352
 FIX           C5     C    C         0.000     -2.048    0.924   -0.642
 FIX           O5     O    O         0.000     -1.687    1.119   -1.777
 FIX           C4     C    CH1       0.000     -3.444    1.307   -0.218
 FIX           H4     H    H         0.000     -3.404    1.821    0.752
 FIX           O4     O    OH1       0.000     -4.016    2.178   -1.196
 FIX           HO4    H    H         0.000     -4.051    1.725   -2.049
 FIX           C3     C    CH1       0.000     -4.303    0.047   -0.092
 FIX           H3     H    H         0.000     -3.914   -0.581    0.721
 FIX           O3     O    OH1       0.000     -4.260   -0.683   -1.320
 FIX           HO3    H    H         0.000     -4.602   -0.130   -2.035
 FIX           C2     C    CH1       0.000     -5.747    0.444    0.216
 FIX           H2     H    H         0.000     -6.136    1.072   -0.598
 FIX           O2     O    OH1       0.000     -5.790    1.174    1.443
 FIX           HO2    H    H         0.000     -5.448    0.621    2.158
 FIX           C1     C    C         0.000     -6.593   -0.797    0.340
 FIX           O1A    O    OC       -0.500     -6.771   -1.535   -0.654
 FIX           O1B    O    OC       -0.500     -7.118   -1.090    1.438
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
 FIX      O6     n/a    C6     START
 FIX      C6     O6     C5     .
 FIX      H6     C6     .      .
 FIX      C5     C6     C4     .
 FIX      O5     C5     .      .
 FIX      C4     C5     C3     .
 FIX      H4     C4     .      .
 FIX      O4     C4     HO4    .
 FIX      HO4    O4     .      .
 FIX      C3     C4     C2     .
 FIX      H3     C3     .      .
 FIX      O3     C3     HO3    .
 FIX      HO3    O3     .      .
 FIX      C2     C3     C1     .
 FIX      H2     C2     .      .
 FIX      O2     C2     HO2    .
 FIX      HO2    O2     .      .
 FIX      C1     C2     O1B    .
 FIX      O1A    C1     .      .
 FIX      O1B    C1     .      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
 FIX      O1A    C1        deloc       1.250    0.020
 FIX      C1     C2        single      1.500    0.020
 FIX      O1B    C1        deloc       1.250    0.020
 FIX      O2     C2        single      1.432    0.020
 FIX      H2     C2        single      1.099    0.020
 FIX      HO2    O2        single      0.967    0.020
 FIX      C2     C3        single      1.524    0.020
 FIX      C3     C4        single      1.524    0.020
 FIX      H3     C3        single      1.099    0.020
 FIX      O3     C3        single      1.432    0.020
 FIX      HO3    O3        single      0.967    0.020
 FIX      C4     C5        single      1.500    0.020
 FIX      H4     C4        single      1.099    0.020
 FIX      O4     C4        single      1.432    0.020
 FIX      HO4    O4        single      0.967    0.020
 FIX      O5     C5        double      1.220    0.020
 FIX      C5     C6        single      1.475    0.020
 FIX      C6     O6        double      1.220    0.020
 FIX      H6     C6        single      1.077    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
 FIX      O6     C6     H6      123.000    3.000
 FIX      O6     C6     C5      120.000    3.000
 FIX      H6     C6     C5      120.000    3.000
 FIX      C6     C5     O5      120.500    3.000
 FIX      C6     C5     C4      120.000    3.000
 FIX      O5     C5     C4      120.500    3.000
 FIX      C5     C4     H4      108.810    3.000
 FIX      C5     C4     O4      109.470    3.000
 FIX      C5     C4     C3      109.470    3.000
 FIX      H4     C4     O4      109.470    3.000
 FIX      H4     C4     C3      108.340    3.000
 FIX      O4     C4     C3      109.470    3.000
 FIX      C4     O4     HO4     109.470    3.000
 FIX      C4     C3     H3      108.340    3.000
 FIX      C4     C3     O3      109.470    3.000
 FIX      C4     C3     C2      111.000    3.000
 FIX      H3     C3     O3      109.470    3.000
 FIX      H3     C3     C2      108.340    3.000
 FIX      O3     C3     C2      109.470    3.000
 FIX      C3     O3     HO3     109.470    3.000
 FIX      C3     C2     H2      108.340    3.000
 FIX      C3     C2     O2      109.470    3.000
 FIX      C3     C2     C1      109.470    3.000
 FIX      H2     C2     O2      109.470    3.000
 FIX      H2     C2     C1      108.810    3.000
 FIX      O2     C2     C1      109.470    3.000
 FIX      C2     O2     HO2     109.470    3.000
 FIX      C2     C1     O1A     118.500    3.000
 FIX      C2     C1     O1B     118.500    3.000
 FIX      O1A    C1     O1B     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
 FIX      var_1    O6     C6     C5     C4       179.993   20.000   1
 FIX      var_2    C6     C5     C4     C3       -75.042   20.000   3
 FIX      var_3    C5     C4     O4     HO4       60.001   20.000   1
 FIX      var_4    C5     C4     C3     C2      -175.012   20.000   3
 FIX      var_5    C4     C3     O3     HO3      -60.052   20.000   1
 FIX      var_6    C4     C3     C2     C1      -179.974   20.000   3
 FIX      var_7    C3     C2     O2     HO2      -59.976   20.000   1
 FIX      var_8    C3     C2     C1     O1B      115.048   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
 FIX      chir_01  C2     C1     O2     C3        negativ
 FIX      chir_02  C3     C2     O3     C4        negativ
 FIX      chir_03  C4     C3     O4     C5        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
 FIX      plan-1    C1        0.020
 FIX      plan-1    O1A       0.020
 FIX      plan-1    O1B       0.020
 FIX      plan-1    C2        0.020
 FIX      plan-2    C5        0.020
 FIX      plan-2    C4        0.020
 FIX      plan-2    O5        0.020
 FIX      plan-2    C6        0.020
 FIX      plan-2    H6        0.020
 FIX      plan-3    C6        0.020
 FIX      plan-3    C5        0.020
 FIX      plan-3    O6        0.020
 FIX      plan-3    H6        0.020
# ------------------------------------------------------
