#
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
AHG      .   '2,5-ANHYDROGLUCITOL-1,6-DIPHOSPHATE ' non-polymer        31  19 .
#
data_comp_AHG
#
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
 AHG           O4P    O    OP        0.000
 AHG           P2     P    P         0.000
 AHG           O5P    O    OH1       0.000
 AHG           HOP5   H    HOH1      0.000
 AHG           O6P    O    OH1       0.000
 AHG           HOP6   H    HOH1      0.000
 AHG           O6     O    O2        0.000
 AHG           C6     C    CH2       0.000
 AHG           H61    H    HCH2      0.000
 AHG           H62    H    HCH2      0.000
 AHG           C5     C    CT        0.000
 AHG           O5     O    O2        0.000
 AHG           C4     C    CH1       0.000
 AHG           H4     H    HCH1      0.000
 AHG           O4     O    OH1       0.000
 AHG           HO4    H    HOH1      0.000
 AHG           C3     C    CH1       0.000
 AHG           H3     H    HCH1      0.000
 AHG           O3     O    OH1       0.000
 AHG           HO3    H    HOH1      0.000
 AHG           C2     C    CT        0.000
 AHG           C1     C    CH2       0.000
 AHG           H11    H    HCH2      0.000
 AHG           H12    H    HCH2      0.000
 AHG           O1     O    O2        0.000
 AHG           P1     P    P         0.000
 AHG           O1P    O    OP        0.000
 AHG           O3P    O    OH1       0.000
 AHG           HOP3   H    HOH1      0.000
 AHG           O2P    O    OH1       0.000
 AHG           HOP2   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
 AHG      O4P    n/a    P2     START
 AHG      P2     O4P    O6     .
 AHG      O5P    P2     HOP5   .
 AHG      HOP5   O5P    .      .
 AHG      O6P    P2     HOP6   .
 AHG      HOP6   O6P    .      .
 AHG      O6     P2     C6     .
 AHG      C6     O6     C5     .
 AHG      H61    C6     .      .
 AHG      H62    C6     .      .
 AHG      C5     C6     C4     .
 AHG      O5     C5     .      .
 AHG      C4     C5     C3     .
 AHG      H4     C4     .      .
 AHG      O4     C4     HO4    .
 AHG      HO4    O4     .      .
 AHG      C3     C4     C2     .
 AHG      H3     C3     .      .
 AHG      O3     C3     HO3    .
 AHG      HO3    O3     .      .
 AHG      C2     C3     C1     .
 AHG      C1     C2     O1     .
 AHG      H11    C1     .      .
 AHG      H12    C1     .      .
 AHG      O1     C1     P1     .
 AHG      P1     O1     O2P    .
 AHG      O1P    P1     .      .
 AHG      O3P    P1     HOP3   .
 AHG      HOP3   O3P    .      .
 AHG      O2P    P1     HOP2   .
 AHG      HOP2   O2P    .      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
 AHG      P2     O4P       coval       1.480    0.020
 AHG      O5P    P2        coval       1.540    0.020
 AHG      HOP5   O5P       coval       0.980    0.020
 AHG      O6P    P2        coval       1.540    0.020
 AHG      HOP6   O6P       coval       0.980    0.020
 AHG      O6     P2        coval       1.610    0.020
 AHG      C6     O6        coval       1.410    0.020
 AHG      H61    C6        coval       1.090    0.020
 AHG      H62    C6        coval       1.090    0.020
 AHG      C5     C6        coval       1.524    0.020
 AHG      O5     C5        coval       1.410    0.020
 AHG      C4     C5        coval       1.524    0.020
 AHG      H4     C4        coval       1.090    0.020
 AHG      O4     C4        coval       1.410    0.020
 AHG      HO4    O4        coval       0.980    0.020
 AHG      C3     C4        coval       1.524    0.020
 AHG      H3     C3        coval       1.090    0.020
 AHG      O3     C3        coval       1.410    0.020
 AHG      HO3    O3        coval       0.980    0.020
 AHG      C2     C3        coval       1.524    0.020
 AHG      C2     O5        coval       1.410    0.020
 AHG      C1     C2        coval       1.524    0.020
 AHG      H11    C1        coval       1.090    0.020
 AHG      H12    C1        coval       1.090    0.020
 AHG      O1     C1        coval       1.410    0.020
 AHG      P1     O1        coval       1.610    0.020
 AHG      O1P    P1        coval       1.480    0.020
 AHG      O3P    P1        coval       1.540    0.020
 AHG      HOP3   O3P       coval       0.980    0.020
 AHG      O2P    P1        coval       1.540    0.020
 AHG      HOP2   O2P       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
 AHG      O4P    P2     O5P     109.500    3.000
 AHG      O4P    P2     O6P     109.500    3.000
 AHG      O4P    P2     O6      108.200    3.000
 AHG      O5P    P2     O6P     109.500    3.000
 AHG      O5P    P2     O6      109.500    3.000
 AHG      O6P    P2     O6      109.500    3.000
 AHG      P2     O5P    HOP5    120.000    3.000
 AHG      P2     O6P    HOP6    120.000    3.000
 AHG      P2     O6     C6      120.500    3.000
 AHG      O6     C6     H61     109.470    3.000
 AHG      O6     C6     H62     109.470    3.000
 AHG      O6     C6     C5      109.500    3.000
 AHG      H61    C6     H62     107.900    3.000
 AHG      H61    C6     C5      109.470    3.000
 AHG      H62    C6     C5      109.470    3.000
 AHG      C6     C5     O5      109.470    3.000
 AHG      C6     C5     C4      111.000    3.000
 AHG      O5     C5     C4      109.470    3.000
 AHG      C5     O5     C2      120.000    3.000
 AHG      C5     C4     H4      108.340    3.000
 AHG      C5     C4     O4      109.470    3.000
 AHG      C5     C4     C3      111.000    3.000
 AHG      H4     C4     O4      109.470    3.000
 AHG      H4     C4     C3      108.340    3.000
 AHG      O4     C4     C3      109.470    3.000
 AHG      C4     O4     HO4     109.470    3.000
 AHG      C4     C3     H3      108.340    3.000
 AHG      C4     C3     O3      109.470    3.000
 AHG      C4     C3     C2      111.000    3.000
 AHG      H3     C3     O3      109.470    3.000
 AHG      H3     C3     C2      108.340    3.000
 AHG      O3     C3     C2      109.470    3.000
 AHG      C3     O3     HO3     109.470    3.000
 AHG      C3     C2     C1      111.000    3.000
 AHG      C3     C2     O5      109.470    3.000
 AHG      C1     C2     O5      109.470    3.000
 AHG      C2     C1     H11     109.470    3.000
 AHG      C2     C1     H12     109.470    3.000
 AHG      C2     C1     O1      109.500    3.000
 AHG      H11    C1     H12     107.900    3.000
 AHG      H11    C1     O1      109.470    3.000
 AHG      H12    C1     O1      109.470    3.000
 AHG      C1     O1     P1      120.500    3.000
 AHG      O1     P1     O1P     108.200    3.000
 AHG      O1     P1     O3P     109.500    3.000
 AHG      O1     P1     O2P     109.500    3.000
 AHG      O1P    P1     O3P     109.500    3.000
 AHG      O1P    P1     O2P     109.500    3.000
 AHG      O3P    P1     O2P     109.500    3.000
 AHG      P1     O3P    HOP3    120.000    3.000
 AHG      P1     O2P    HOP2    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
 AHG      var_1    O4P    P2     O5P    HOP5       0.000   20.000   1
 AHG      var_2    O4P    P2     O6P    HOP6       0.000   20.000   1
 AHG      var_3    O4P    P2     O6     C6        91.028   20.000   1
 AHG      var_4    P2     O6     C6     C5       165.822   20.000   1
 AHG      var_5    O6     C6     C5     C4       177.340   20.000   1
 AHG      var_6    C6     C5     O5     C2       163.653   20.000   1
 AHG      var_7    C6     C5     C4     C3      -159.611   20.000   1
 AHG      var_8    C5     C4     O4     HO4        0.000   20.000   1
 AHG      var_9    C5     C4     C3     C2        22.356   20.000   3
 AHG      var_10   C4     C3     O3     HO3        0.000   20.000   1
 AHG      var_11   C4     C3     C2     C1       120.823   20.000   1
 AHG      var_12   C4     C3     C2     O5         1.505   20.000   1
 AHG      var_13   C3     C2     C1     O1       177.489   20.000   1
 AHG      var_14   C2     C1     O1     P1      -164.598   20.000   1
 AHG      var_15   C1     O1     P1     O2P      141.194   20.000   1
 AHG      var_16   O1     P1     O3P    HOP3       0.000   20.000   1
 AHG      var_17   O1     P1     O2P    HOP2       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
 AHG      chir_01  C2     C1     C3     O5        negativ
 AHG      chir_02  C3     C2     O3     C4        negativ
 AHG      chir_03  C4     C3     O4     C5        positiv
 AHG      chir_04  C5     C4     O5     C6        positiv