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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
2DG 2DG '2-DEOXY-BETA-D-GALACTOSE ' pyranose 23 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2DG
#
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
2DG C1 C CH1 0.000 0.000 0.000 0.000
2DG H1 H H 0.000 1.047 0.136 -0.305
2DG O1 O OH1 0.000 -0.451 -1.291 -0.412
2DG HO1 H H 0.000 -0.380 -1.365 -1.374
2DG O5 O O2 0.000 -0.806 1.002 -0.614
2DG C5 C CH1 0.000 -2.168 0.686 -0.342
2DG H5 H H 0.000 -2.368 -0.353 -0.636
2DG C6 C CH2 0.000 -3.076 1.625 -1.141
2DG H61 H H 0.000 -2.878 2.658 -0.849
2DG H62 H H 0.000 -4.121 1.383 -0.934
2DG O6 O OH1 0.000 -2.817 1.465 -2.537
2DG HO6 H H 0.000 -3.408 2.073 -3.002
2DG C4 C CH1 0.000 -2.451 0.856 1.152
2DG H4 H H 0.000 -3.507 0.631 1.353
2DG O4 O OH1 0.000 -2.163 2.198 1.547
2DG HO4 H H 0.000 -2.338 2.299 2.493
2DG C3 C CH1 0.000 -1.562 -0.112 1.940
2DG H3 H H 0.000 -1.855 -1.148 1.717
2DG O3 O OH1 0.000 -1.703 0.135 3.340
2DG HO3 H H 0.000 -1.132 -0.470 3.833
2DG C2 C CH2 0.000 -0.105 0.112 1.523
2DG H22 H H 0.000 0.531 -0.643 1.989
2DG H21 H H 0.000 0.219 1.105 1.839
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
2DG C1 n/a O5 START
2DG H1 C1 . .
2DG O1 C1 HO1 .
2DG HO1 O1 . .
2DG O5 C1 . END
2DG C5 O5 C4 .
2DG H5 C5 . .
2DG C6 C5 O6 .
2DG H61 C6 . .
2DG H62 C6 . .
2DG O6 C6 . .
2DG HO6 O6 . .
2DG C4 C5 C3 .
2DG H4 C4 . .
2DG O4 C4 HO4 .
2DG HO4 O4 . .
2DG C3 C4 C2 .
2DG H3 C3 . .
2DG O3 C3 HO3 .
2DG HO3 O3 . .
2DG C2 C3 H21 .
2DG H22 C2 . .
2DG H21 C2 . .
2DG 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
2DG C1 C2 single 1.524 0.020
2DG O1 C1 single 1.432 0.020
2DG O5 C1 single 1.426 0.020
2DG H1 C1 single 1.099 0.020
2DG C2 C3 single 1.524 0.020
2DG H21 C2 single 1.092 0.020
2DG H22 C2 single 1.092 0.020
2DG C3 C4 single 1.524 0.020
2DG O3 C3 single 1.432 0.020
2DG H3 C3 single 1.099 0.020
2DG C4 C5 single 1.524 0.020
2DG O4 C4 single 1.432 0.020
2DG H4 C4 single 1.099 0.020
2DG C6 C5 single 1.524 0.020
2DG C5 O5 single 1.426 0.020
2DG H5 C5 single 1.099 0.020
2DG O6 C6 single 1.432 0.020
2DG H61 C6 single 1.092 0.020
2DG H62 C6 single 1.092 0.020
2DG HO1 O1 single 0.967 0.020
2DG HO3 O3 single 0.967 0.020
2DG HO4 O4 single 0.967 0.020
2DG HO6 O6 single 0.967 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
2DG H1 C1 O1 109.470 3.000
2DG H1 C1 O5 109.470 3.000
2DG O1 C1 O5 109.470 3.000
2DG H1 C1 C2 108.340 3.000
2DG O1 C1 C2 109.470 3.000
2DG O5 C1 C2 109.470 3.000
2DG C1 O1 HO1 109.470 3.000
2DG C1 O5 C5 111.800 3.000
2DG O5 C5 H5 109.470 3.000
2DG O5 C5 C6 109.470 3.000
2DG O5 C5 C4 109.470 3.000
2DG H5 C5 C6 108.340 3.000
2DG H5 C5 C4 108.340 3.000
2DG C6 C5 C4 111.000 3.000
2DG C5 C6 H61 109.470 3.000
2DG C5 C6 H62 109.470 3.000
2DG C5 C6 O6 109.470 3.000
2DG H61 C6 H62 107.900 3.000
2DG H61 C6 O6 109.470 3.000
2DG H62 C6 O6 109.470 3.000
2DG C6 O6 HO6 109.470 3.000
2DG C5 C4 H4 108.340 3.000
2DG C5 C4 O4 109.470 3.000
2DG C5 C4 C3 111.000 3.000
2DG H4 C4 O4 109.470 3.000
2DG H4 C4 C3 108.340 3.000
2DG O4 C4 C3 109.470 3.000
2DG C4 O4 HO4 109.470 3.000
2DG C4 C3 H3 108.340 3.000
2DG C4 C3 O3 109.470 3.000
2DG C4 C3 C2 111.000 3.000
2DG H3 C3 O3 109.470 3.000
2DG H3 C3 C2 108.340 3.000
2DG O3 C3 C2 109.470 3.000
2DG C3 O3 HO3 109.470 3.000
2DG C3 C2 H22 109.470 3.000
2DG C3 C2 H21 109.470 3.000
2DG C3 C2 C1 111.000 3.000
2DG H22 C2 H21 107.900 3.000
2DG H22 C2 C1 109.470 3.000
2DG 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
2DG var_1 O5 C1 O1 HO1 60.047 20.000 1
2DG var_2 C1 O5 C5 C4 60.000 20.000 1
2DG var_3 O5 C5 C6 O6 59.900 20.000 3
2DG var_4 O5 C5 C4 C3 -60.000 20.000 3
2DG var_5 C5 C4 O4 HO4 -179.653 20.000 1
2DG var_6 C5 C4 C3 C2 60.000 20.000 3
2DG var_7 C4 C3 O3 HO3 -179.242 20.000 1
2DG var_8 C4 C3 C2 C1 -60.000 20.000 3
2DG var_9 C3 C2 C1 O5 60.000 20.000 3
2DG 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
2DG chir_01 C1 C2 O1 O5 negativ
2DG chir_02 C3 C2 C4 O3 positiv
2DG chir_03 C4 C3 C5 O4 positiv
2DG chir_04 C5 C4 C6 O5 negativ
# ------------------------------------------------------
|
