#
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
XLS      XLS 'D-Xylose_(open_chain_form)          ' D-saccharide       20  10 .
#
data_comp_XLS
#
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
 XLS           C1     C    C1        0.000
 XLS           H1     H    HC1       0.000
 XLS           O1     O    O         0.000
 XLS           C2     C    CH1       0.000
 XLS           H2     H    HCH1      0.000
 XLS           O2     O    OH1       0.000
 XLS           HO2    H    HOH1      0.000
 XLS           C3     C    CH1       0.000
 XLS           H3     H    HCH1      0.000
 XLS           O3     O    OH1       0.000
 XLS           HO3    H    HOH1      0.000
 XLS           C4     C    CH1       0.000
 XLS           H4     H    HCH1      0.000
 XLS           O4     O    OH1       0.000
 XLS           HO4    H    HOH1      0.000
 XLS           C5     C    CH2       0.000
 XLS           H51    H    HCH2      0.000
 XLS           H52    H    HCH2      0.000
 XLS           O5     O    OH1       0.000
 XLS           HO5    H    HOH1      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
 XLS      C1     n/a    C2     START
 XLS      H1     C1     .      .
 XLS      O1     C1     .      .
 XLS      C2     C1     C3     .
 XLS      H2     C2     .      .
 XLS      O2     C2     HO2    .
 XLS      HO2    O2     .      .
 XLS      C3     C2     C4     .
 XLS      H3     C3     .      .
 XLS      O3     C3     HO3    .
 XLS      HO3    O3     .      .
 XLS      C4     C3     C5     .
 XLS      H4     C4     .      .
 XLS      O4     C4     HO4    .
 XLS      HO4    O4     .      .
 XLS      C5     C4     O5     .
 XLS      H51    C5     .      .
 XLS      H52    C5     .      .
 XLS      O5     C5     HO5    .
 XLS      HO5    O5     .      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
 XLS      C2     C1        coval       1.500    0.020
 XLS      C3     C2        coval       1.524    0.020
 XLS      C4     C3        coval       1.524    0.020
 XLS      C5     C4        coval       1.524    0.020
 XLS      O1     C1        coval       1.410    0.020
 XLS      O2     C2        coval       1.410    0.020
 XLS      O3     C3        coval       1.410    0.020
 XLS      O4     C4        coval       1.410    0.020
 XLS      O5     C5        coval       1.410    0.020
 XLS      H1     C1        coval       1.090    0.020
 XLS      H2     C2        coval       1.090    0.020
 XLS      H3     C3        coval       1.090    0.020
 XLS      H4     C4        coval       1.090    0.020
 XLS      H51    C5        coval       1.090    0.020
 XLS      H52    C5        coval       1.090    0.020
 XLS      HO2    O2        coval       0.980    0.020
 XLS      HO3    O3        coval       0.980    0.020
 XLS      HO4    O4        coval       0.980    0.020
 XLS      HO5    O5        coval       0.980    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
 XLS      H1     C1     O1      120.000    3.000
 XLS      O1     C1     C2      120.000    3.000
 XLS      C1     C2     H2      108.810    3.000
 XLS      C1     C2     O2      109.470    3.000
 XLS      C1     C2     C3      109.470    3.000
 XLS      H2     C2     O2      109.470    3.000
 XLS      O2     C2     C3      109.470    3.000
 XLS      C2     C3     H3      108.340    3.000
 XLS      C2     C3     O3      109.470    3.000
 XLS      C2     C3     C4      111.000    3.000
 XLS      H3     C3     O3      109.470    3.000
 XLS      O3     C3     C4      109.470    3.000
 XLS      C3     C4     H4      108.340    3.000
 XLS      C3     C4     O4      109.470    3.000
 XLS      C3     C4     C5      111.000    3.000
 XLS      H4     C4     O4      109.470    3.000
 XLS      O4     C4     C5      109.470    3.000
 XLS      C4     C5     H51     109.470    3.000
 XLS      C4     C5     H52     109.470    3.000
 XLS      C4     C5     O5      109.470    3.000
 XLS      H51    C5     H52     107.900    3.000
 XLS      H52    C5     O5      109.470    3.000
 XLS      C2     O2     HO2     109.470    3.000
 XLS      C3     O3     HO3     109.470    3.000
 XLS      C4     O4     HO4     109.470    3.000
 XLS      C5     O5     HO5     109.470    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
 XLS      var_1    C1     C2     C3     C4      -160.000   20.000   1
 XLS      var_2    C2     C3     C4     C5       160.000   20.000   1
 XLS      var_3    C3     C4     C5     O5       -50.000   20.000   1
 XLS      var_4    C1     C2     O2     HO2        0.000   20.000   1
 XLS      var_5    C2     C3     O3     HO3        0.000   20.000   1
 XLS      var_6    C3     C4     O4     HO4        0.000   20.000   1
 XLS      var_7    C4     C5     O5     HO5        0.000   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
 XLS      chir_01  C2     C1     O2     C3        positiv
 XLS      chir_02  C3     C2     O3     C4        negativ
 XLS      chir_03  C4     C3     O4     C5        positiv