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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
DG6 DG6 '2-DEOXY-GLUCITOL-6-PHOSPHATE ' non-polymer 28 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DG6
#
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
DG6 O3P O OP -0.666 0.000 0.000 0.000
DG6 P P P 0.000 -0.825 0.047 1.268
DG6 O1P O OP -0.666 -0.109 0.884 2.304
DG6 O2P O OP -0.666 -1.014 -1.357 1.798
DG6 O6 O O2 0.000 -2.262 0.699 0.950
DG6 C6 C CH2 0.000 -2.835 -0.064 -0.113
DG6 HC61 H H 0.000 -2.942 -1.104 0.202
DG6 HC62 H H 0.000 -2.183 -0.015 -0.988
DG6 C5 C CH1 0.000 -4.210 0.507 -0.467
DG6 HC5 H H 0.000 -4.836 0.540 0.436
DG6 O5 O OH1 0.000 -4.058 1.828 -0.990
DG6 HO5 H H 0.000 -3.507 1.799 -1.783
DG6 C4 C CH1 0.000 -4.877 -0.384 -1.518
DG6 HC4 H H 0.000 -4.251 -0.417 -2.421
DG6 O4 O OH1 0.000 -5.029 -1.705 -0.995
DG6 HO4 H H 0.000 -5.580 -1.675 -0.201
DG6 C3 C CH1 0.000 -6.252 0.187 -1.872
DG6 HC3 H H 0.000 -6.129 1.166 -2.355
DG6 O3 O OH1 0.000 -7.025 0.339 -0.679
DG6 HO3 H H 0.000 -7.133 -0.523 -0.254
DG6 C2 C CH2 0.000 -6.970 -0.767 -2.827
DG6 HC21 H H 0.000 -7.171 -1.711 -2.315
DG6 HC22 H H 0.000 -6.338 -0.954 -3.697
DG6 C1 C CH2 0.000 -8.290 -0.140 -3.278
DG6 HC11 H H 0.000 -8.088 0.804 -3.788
DG6 HC12 H H 0.000 -8.921 0.046 -2.406
DG6 O1 O OH1 0.000 -8.961 -1.032 -4.171
DG6 HO1 H H 0.000 -9.795 -0.635 -4.456
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
DG6 O3P n/a P START
DG6 P O3P O6 .
DG6 O1P P . .
DG6 O2P P . .
DG6 O6 P C6 .
DG6 C6 O6 C5 .
DG6 HC61 C6 . .
DG6 HC62 C6 . .
DG6 C5 C6 C4 .
DG6 HC5 C5 . .
DG6 O5 C5 HO5 .
DG6 HO5 O5 . .
DG6 C4 C5 C3 .
DG6 HC4 C4 . .
DG6 O4 C4 HO4 .
DG6 HO4 O4 . .
DG6 C3 C4 C2 .
DG6 HC3 C3 . .
DG6 O3 C3 HO3 .
DG6 HO3 O3 . .
DG6 C2 C3 C1 .
DG6 HC21 C2 . .
DG6 HC22 C2 . .
DG6 C1 C2 O1 .
DG6 HC11 C1 . .
DG6 HC12 C1 . .
DG6 O1 C1 HO1 .
DG6 HO1 O1 . 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
DG6 O1 C1 single 1.432 0.020
DG6 C1 C2 single 1.524 0.020
DG6 HC11 C1 single 1.092 0.020
DG6 HC12 C1 single 1.092 0.020
DG6 HO1 O1 single 0.967 0.020
DG6 C2 C3 single 1.524 0.020
DG6 HC21 C2 single 1.092 0.020
DG6 HC22 C2 single 1.092 0.020
DG6 O3 C3 single 1.432 0.020
DG6 C3 C4 single 1.524 0.020
DG6 HC3 C3 single 1.099 0.020
DG6 HO3 O3 single 0.967 0.020
DG6 O4 C4 single 1.432 0.020
DG6 C4 C5 single 1.524 0.020
DG6 HC4 C4 single 1.099 0.020
DG6 HO4 O4 single 0.967 0.020
DG6 O5 C5 single 1.432 0.020
DG6 C5 C6 single 1.524 0.020
DG6 HC5 C5 single 1.099 0.020
DG6 HO5 O5 single 0.967 0.020
DG6 C6 O6 single 1.426 0.020
DG6 HC61 C6 single 1.092 0.020
DG6 HC62 C6 single 1.092 0.020
DG6 O6 P single 1.610 0.020
DG6 O1P P deloc 1.510 0.020
DG6 O2P P deloc 1.510 0.020
DG6 P O3P 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
DG6 O3P P O1P 119.900 3.000
DG6 O3P P O2P 119.900 3.000
DG6 O3P P O6 108.200 3.000
DG6 O1P P O2P 119.900 3.000
DG6 O1P P O6 108.200 3.000
DG6 O2P P O6 108.200 3.000
DG6 P O6 C6 120.500 3.000
DG6 O6 C6 HC61 109.470 3.000
DG6 O6 C6 HC62 109.470 3.000
DG6 O6 C6 C5 109.470 3.000
DG6 HC61 C6 HC62 107.900 3.000
DG6 HC61 C6 C5 109.470 3.000
DG6 HC62 C6 C5 109.470 3.000
DG6 C6 C5 HC5 108.340 3.000
DG6 C6 C5 O5 109.470 3.000
DG6 C6 C5 C4 111.000 3.000
DG6 HC5 C5 O5 109.470 3.000
DG6 HC5 C5 C4 108.340 3.000
DG6 O5 C5 C4 109.470 3.000
DG6 C5 O5 HO5 109.470 3.000
DG6 C5 C4 HC4 108.340 3.000
DG6 C5 C4 O4 109.470 3.000
DG6 C5 C4 C3 111.000 3.000
DG6 HC4 C4 O4 109.470 3.000
DG6 HC4 C4 C3 108.340 3.000
DG6 O4 C4 C3 109.470 3.000
DG6 C4 O4 HO4 109.470 3.000
DG6 C4 C3 HC3 108.340 3.000
DG6 C4 C3 O3 109.470 3.000
DG6 C4 C3 C2 111.000 3.000
DG6 HC3 C3 O3 109.470 3.000
DG6 HC3 C3 C2 108.340 3.000
DG6 O3 C3 C2 109.470 3.000
DG6 C3 O3 HO3 109.470 3.000
DG6 C3 C2 HC21 109.470 3.000
DG6 C3 C2 HC22 109.470 3.000
DG6 C3 C2 C1 111.000 3.000
DG6 HC21 C2 HC22 107.900 3.000
DG6 HC21 C2 C1 109.470 3.000
DG6 HC22 C2 C1 109.470 3.000
DG6 C2 C1 HC11 109.470 3.000
DG6 C2 C1 HC12 109.470 3.000
DG6 C2 C1 O1 109.470 3.000
DG6 HC11 C1 HC12 107.900 3.000
DG6 HC11 C1 O1 109.470 3.000
DG6 HC12 C1 O1 109.470 3.000
DG6 C1 O1 HO1 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
DG6 var_1 O3P P O6 C6 55.003 20.000 1
DG6 var_2 P O6 C6 C5 -179.963 20.000 1
DG6 var_3 O6 C6 C5 C4 -174.987 20.000 3
DG6 var_4 C6 C5 O5 HO5 59.970 20.000 1
DG6 var_5 C6 C5 C4 C3 180.000 20.000 3
DG6 var_6 C5 C4 O4 HO4 60.049 20.000 1
DG6 var_7 C5 C4 C3 C2 -174.986 20.000 3
DG6 var_8 C4 C3 O3 HO3 -59.973 20.000 1
DG6 var_9 C4 C3 C2 C1 -175.020 20.000 3
DG6 var_10 C3 C2 C1 O1 179.962 20.000 3
DG6 var_11 C2 C1 O1 HO1 179.995 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
DG6 chir_01 C3 C2 O3 C4 negativ
DG6 chir_02 C4 C3 O4 C5 positiv
DG6 chir_03 C5 C4 O5 C6 positiv
# ------------------------------------------------------
|
