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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
AHG AHG '2,5-ANHYDROGLUCITOL-1,6-BIPHOSPHATE ' non-polymer 29 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
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
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
AHG O6P O OP -0.666 0.000 0.000 0.000
AHG P2 P P 0.000 -1.305 0.057 0.763
AHG O4P O OP -0.666 -1.708 1.501 0.967
AHG O5P O OP -0.666 -1.131 -0.611 2.110
AHG O6 O O2 0.000 -2.450 -0.707 -0.071
AHG C6 C CH2 0.000 -2.566 -0.033 -1.324
AHG H61 H H 0.000 -1.609 -0.073 -1.849
AHG H62 H H 0.000 -2.841 1.010 -1.152
AHG C5 C CH1 0.000 -3.643 -0.714 -2.171
AHG H5 H H 0.000 -3.381 -1.769 -2.332
AHG C4 C CH1 0.000 -3.777 0.006 -3.527
AHG H4 H H 0.000 -3.109 0.879 -3.566
AHG O4 O OH1 0.000 -3.492 -0.889 -4.603
AHG HO4 H H 0.000 -3.638 -0.437 -5.445
AHG C3 C CH1 0.000 -5.257 0.454 -3.574
AHG H3 H H 0.000 -5.681 0.303 -4.577
AHG O3 O OH1 0.000 -5.389 1.818 -3.166
AHG HO3 H H 0.000 -4.931 2.388 -3.798
AHG O5 O O2 0.000 -4.916 -0.623 -1.512
AHG C2 C CH1 0.000 -5.919 -0.497 -2.545
AHG H2 H H 0.000 -6.129 -1.474 -3.001
AHG C1 C CH2 0.000 -7.200 0.120 -1.980
AHG H11 H H 0.000 -7.933 0.232 -2.782
AHG H12 H H 0.000 -6.975 1.100 -1.555
AHG O1 O O2 0.000 -7.730 -0.731 -0.963
AHG P1 P P 0.000 -9.069 -0.024 -0.416
AHG O1P O OP -0.666 -10.056 0.132 -1.553
AHG O2P O OP -0.666 -9.683 -0.880 0.670
AHG O3P O OP -0.666 -8.726 1.337 0.148
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 O6P n/a P2 START
AHG P2 O6P O6 .
AHG O4P P2 . .
AHG O5P P2 . .
AHG O6 P2 C6 .
AHG C6 O6 C5 .
AHG H61 C6 . .
AHG H62 C6 . .
AHG C5 C6 O5 .
AHG H5 C5 . .
AHG C4 C5 C3 .
AHG H4 C4 . .
AHG O4 C4 HO4 .
AHG HO4 O4 . .
AHG C3 C4 O3 .
AHG H3 C3 . .
AHG O3 C3 HO3 .
AHG HO3 O3 . .
AHG O5 C5 C2 .
AHG C2 O5 C1 .
AHG H2 C2 . .
AHG C1 C2 O1 .
AHG H11 C1 . .
AHG H12 C1 . .
AHG O1 C1 P1 .
AHG P1 O1 O3P .
AHG O1P P1 . .
AHG O2P P1 . .
AHG O3P P1 . END
AHG C2 C3 . ADD
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 O1P P1 deloc 1.510 0.020
AHG O2P P1 deloc 1.510 0.020
AHG O3P P1 deloc 1.510 0.020
AHG P1 O1 single 1.610 0.020
AHG O1 C1 single 1.426 0.020
AHG C1 C2 single 1.524 0.020
AHG H11 C1 single 1.092 0.020
AHG H12 C1 single 1.092 0.020
AHG C2 C3 single 1.524 0.020
AHG C2 O5 single 1.426 0.020
AHG H2 C2 single 1.099 0.020
AHG O3 C3 single 1.432 0.020
AHG C3 C4 single 1.524 0.020
AHG H3 C3 single 1.099 0.020
AHG HO3 O3 single 0.967 0.020
AHG O4 C4 single 1.432 0.020
AHG C4 C5 single 1.524 0.020
AHG H4 C4 single 1.099 0.020
AHG HO4 O4 single 0.967 0.020
AHG O5 C5 single 1.426 0.020
AHG C5 C6 single 1.524 0.020
AHG H5 C5 single 1.099 0.020
AHG C6 O6 single 1.426 0.020
AHG H61 C6 single 1.092 0.020
AHG H62 C6 single 1.092 0.020
AHG O6 P2 single 1.610 0.020
AHG O4P P2 deloc 1.510 0.020
AHG O5P P2 deloc 1.510 0.020
AHG P2 O6P deloc 1.510 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 O6P P2 O4P 119.900 3.000
AHG O6P P2 O5P 119.900 3.000
AHG O6P P2 O6 108.200 3.000
AHG O4P P2 O5P 119.900 3.000
AHG O4P P2 O6 108.200 3.000
AHG O5P P2 O6 108.200 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 109.470 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 H5 108.340 3.000
AHG C6 C5 C4 111.000 3.000
AHG C6 C5 O5 109.470 3.000
AHG H5 C5 C4 108.340 3.000
AHG H5 C5 O5 109.470 3.000
AHG C4 C5 O5 109.470 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 C5 O5 C2 111.800 3.000
AHG O5 C2 H2 109.470 3.000
AHG O5 C2 C1 109.470 3.000
AHG O5 C2 C3 109.470 3.000
AHG H2 C2 C1 108.340 3.000
AHG H2 C2 C3 108.340 3.000
AHG C1 C2 C3 111.000 3.000
AHG C2 C1 H11 109.470 3.000
AHG C2 C1 H12 109.470 3.000
AHG C2 C1 O1 109.470 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 O2P 108.200 3.000
AHG O1 P1 O3P 108.200 3.000
AHG O1P P1 O2P 119.900 3.000
AHG O1P P1 O3P 119.900 3.000
AHG O2P P1 O3P 119.900 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 O6P P2 O6 C6 -59.980 20.000 1
AHG var_2 P2 O6 C6 C5 179.974 20.000 1
AHG var_3 O6 C6 C5 O5 62.129 20.000 3
AHG var_4 C6 C5 C4 C3 -120.000 20.000 3
AHG var_5 C5 C4 O4 HO4 176.242 20.000 1
AHG var_6 C5 C4 C3 O3 90.000 20.000 3
AHG var_7 C4 C3 O3 HO3 64.378 20.000 1
AHG var_8 C6 C5 O5 C2 150.000 20.000 1
AHG var_9 C5 O5 C2 C1 -150.000 20.000 1
AHG var_10 O5 C2 C3 C4 30.000 20.000 3
AHG var_11 O5 C2 C1 O1 -61.511 20.000 3
AHG var_12 C2 C1 O1 P1 179.978 20.000 1
AHG var_13 C1 O1 P1 O3P -59.999 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
# ------------------------------------------------------
|
