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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
D6G D6G '2-DEOXY-GLUCOSE-6-PHOSPHATE ' pyranose 26 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_D6G
#
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
D6G C1 C CH1 0.000 0.000 0.000 0.000
D6G H1 H H 0.000 0.504 0.458 -0.863
D6G O1 O OH1 0.000 -0.073 -1.414 -0.188
D6G HO1 H H 0.000 -0.574 -1.605 -0.993
D6G O5 O O2 0.000 -1.319 0.531 0.116
D6G C5 C CH1 0.000 -1.997 -0.210 1.126
D6G H5 H H 0.000 -1.918 -1.284 0.906
D6G C6 C CH2 0.000 -3.470 0.196 1.151
D6G H61 H H 0.000 -3.549 1.261 1.374
D6G H62 H H 0.000 -3.991 -0.376 1.921
D6G O6 O O2 0.000 -4.060 -0.071 -0.122
D6G P P P 0.000 -5.603 0.378 -0.025
D6G O1P O OP -0.666 -5.678 1.854 0.302
D6G O2P O OP -0.666 -6.290 0.121 -1.348
D6G O3P O OP -0.666 -6.292 -0.415 1.064
D6G C4 C CH1 0.000 -1.366 0.076 2.490
D6G H4 H H 0.000 -1.423 1.153 2.702
D6G O4 O OH1 0.000 -2.065 -0.648 3.503
D6G HO4 H H 0.000 -1.660 -0.469 4.362
D6G C3 C CH1 0.000 0.102 -0.365 2.464
D6G H3 H H 0.000 0.158 -1.457 2.356
D6G O3 O OH1 0.000 0.746 0.031 3.677
D6G HO3 H H 0.000 1.674 -0.239 3.651
D6G C2 C CH2 0.000 0.794 0.304 1.272
D6G H22 H H 0.000 1.809 -0.084 1.171
D6G H21 H H 0.000 0.833 1.384 1.429
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
D6G C1 n/a O5 START
D6G H1 C1 . .
D6G O1 C1 HO1 .
D6G HO1 O1 . .
D6G O5 C1 . END
D6G C5 O5 C4 .
D6G H5 C5 . .
D6G C6 C5 O6 .
D6G H61 C6 . .
D6G H62 C6 . .
D6G O6 C6 P .
D6G P O6 O3P .
D6G O1P P . .
D6G O2P P . .
D6G O3P P . .
D6G C4 C5 C3 .
D6G H4 C4 . .
D6G O4 C4 HO4 .
D6G HO4 O4 . .
D6G C3 C4 C2 .
D6G H3 C3 . .
D6G O3 C3 HO3 .
D6G HO3 O3 . .
D6G C2 C3 H21 .
D6G H22 C2 . .
D6G H21 C2 . .
D6G C1 C2 . 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
D6G C1 C2 single 1.524 0.020
D6G O1 C1 single 1.432 0.020
D6G O5 C1 single 1.426 0.020
D6G H1 C1 single 1.099 0.020
D6G C2 C3 single 1.524 0.020
D6G H21 C2 single 1.092 0.020
D6G H22 C2 single 1.092 0.020
D6G C3 C4 single 1.524 0.020
D6G O3 C3 single 1.432 0.020
D6G H3 C3 single 1.099 0.020
D6G C4 C5 single 1.524 0.020
D6G O4 C4 single 1.432 0.020
D6G H4 C4 single 1.099 0.020
D6G C6 C5 single 1.524 0.020
D6G C5 O5 single 1.426 0.020
D6G H5 C5 single 1.099 0.020
D6G O6 C6 single 1.426 0.020
D6G H61 C6 single 1.092 0.020
D6G H62 C6 single 1.092 0.020
D6G HO1 O1 single 0.967 0.020
D6G HO3 O3 single 0.967 0.020
D6G HO4 O4 single 0.967 0.020
D6G P O6 single 1.610 0.020
D6G O1P P deloc 1.510 0.020
D6G O2P P deloc 1.510 0.020
D6G O3P P 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
D6G H1 C1 O1 109.470 3.000
D6G H1 C1 O5 109.470 3.000
D6G O1 C1 O5 109.470 3.000
D6G H1 C1 C2 108.340 3.000
D6G O1 C1 C2 109.470 3.000
D6G O5 C1 C2 109.470 3.000
D6G C1 O1 HO1 109.470 3.000
D6G C1 O5 C5 111.800 3.000
D6G O5 C5 H5 109.470 3.000
D6G O5 C5 C6 109.470 3.000
D6G O5 C5 C4 109.470 3.000
D6G H5 C5 C6 108.340 3.000
D6G H5 C5 C4 108.340 3.000
D6G C6 C5 C4 111.000 3.000
D6G C5 C6 H61 109.470 3.000
D6G C5 C6 H62 109.470 3.000
D6G C5 C6 O6 109.470 3.000
D6G H61 C6 H62 107.900 3.000
D6G H61 C6 O6 109.470 3.000
D6G H62 C6 O6 109.470 3.000
D6G C6 O6 P 120.500 3.000
D6G O6 P O1P 108.200 3.000
D6G O6 P O2P 108.200 3.000
D6G O6 P O3P 108.200 3.000
D6G O1P P O2P 119.900 3.000
D6G O1P P O3P 119.900 3.000
D6G O2P P O3P 119.900 3.000
D6G C5 C4 H4 108.340 3.000
D6G C5 C4 O4 109.470 3.000
D6G C5 C4 C3 111.000 3.000
D6G H4 C4 O4 109.470 3.000
D6G H4 C4 C3 108.340 3.000
D6G O4 C4 C3 109.470 3.000
D6G C4 O4 HO4 109.470 3.000
D6G C4 C3 H3 108.340 3.000
D6G C4 C3 O3 109.470 3.000
D6G C4 C3 C2 111.000 3.000
D6G H3 C3 O3 109.470 3.000
D6G H3 C3 C2 108.340 3.000
D6G O3 C3 C2 109.470 3.000
D6G C3 O3 HO3 109.470 3.000
D6G C3 C2 H22 109.470 3.000
D6G C3 C2 H21 109.470 3.000
D6G C3 C2 C1 111.000 3.000
D6G H22 C2 H21 107.900 3.000
D6G H22 C2 C1 109.470 3.000
D6G H21 C2 C1 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
D6G var_1 O5 C1 O1 HO1 59.797 20.000 1
D6G var_2 C1 O5 C5 C4 60.000 20.000 1
D6G var_3 O5 C5 C6 O6 59.630 20.000 3
D6G var_4 C5 C6 O6 P 179.994 20.000 1
D6G var_5 C6 O6 P O3P -59.911 20.000 1
D6G var_6 O5 C5 C4 C3 -60.000 20.000 3
D6G var_7 C5 C4 O4 HO4 179.633 20.000 1
D6G var_8 C5 C4 C3 C2 60.000 20.000 3
D6G var_9 C4 C3 O3 HO3 -179.260 20.000 1
D6G var_10 C4 C3 C2 C1 -60.000 20.000 3
D6G var_11 C3 C2 C1 O5 60.000 20.000 3
D6G var_1 C5 O5 C1 C2 -60.000 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
D6G chir_01 C1 C2 O1 O5 negativ
D6G chir_02 C3 C2 C4 O3 positiv
D6G chir_03 C4 C3 C5 O4 negativ
D6G chir_04 C5 C4 C6 O5 negativ
# ------------------------------------------------------
|
