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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
DLF DLF '2-DEOXY-ALPHA-L-FUCOPYRANOSIDE ' pyranose 22 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DLF
#
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
DLF C1 C CH1 0.000 0.000 0.000 0.000
DLF H1 H H 0.000 0.998 -0.250 0.386
DLF O1 O OH1 0.000 -0.285 1.372 0.276
DLF HO1 H H 0.000 0.378 1.931 -0.151
DLF O5 O O2 0.000 -0.032 -0.217 -1.410
DLF C5 C CH1 0.000 -1.273 0.286 -1.895
DLF H5 H H 0.000 -1.406 1.322 -1.554
DLF C6 C CH3 0.000 -1.273 0.250 -3.424
DLF H63 H H 0.000 -1.144 -0.748 -3.755
DLF H62 H H 0.000 -2.194 0.626 -3.788
DLF H61 H H 0.000 -0.479 0.847 -3.792
DLF C4 C CH1 0.000 -2.422 -0.575 -1.367
DLF H4 H H 0.000 -3.375 -0.196 -1.761
DLF C3 C CH1 0.000 -2.436 -0.504 0.164
DLF H3 H H 0.000 -2.683 0.518 0.483
DLF O3 O OH1 0.000 -3.406 -1.417 0.682
DLF HO3 H H 0.000 -3.402 -1.377 1.648
DLF C2 C CH2 0.000 -1.045 -0.883 0.684
DLF H22 H H 0.000 -0.842 -1.932 0.458
DLF H21 H H 0.000 -1.003 -0.730 1.764
DLF O4 O OH1 0.000 -2.239 -1.930 -1.780
DLF HO4 H H 0.000 -2.981 -2.435 -1.421
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
DLF C1 n/a O5 START
DLF H1 C1 . .
DLF O1 C1 HO1 .
DLF HO1 O1 . .
DLF O5 C1 . END
DLF C5 O5 C4 .
DLF H5 C5 . .
DLF C6 C5 H61 .
DLF H63 C6 . .
DLF H62 C6 . .
DLF H61 C6 . .
DLF C4 C5 O4 .
DLF H4 C4 . .
DLF C3 C4 C2 .
DLF H3 C3 . .
DLF O3 C3 HO3 .
DLF HO3 O3 . .
DLF C2 C3 H21 .
DLF H22 C2 . .
DLF H21 C2 . .
DLF O4 C4 . .
DLF HO4 O4 . .
DLF 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
DLF C1 C2 single 1.524 0.020
DLF O1 C1 single 1.432 0.020
DLF O5 C1 single 1.426 0.020
DLF H1 C1 single 1.099 0.020
DLF C2 C3 single 1.524 0.020
DLF H21 C2 single 1.092 0.020
DLF H22 C2 single 1.092 0.020
DLF C3 C4 single 1.524 0.020
DLF O3 C3 single 1.432 0.020
DLF H3 C3 single 1.099 0.020
DLF C4 C5 single 1.524 0.020
DLF O4 C4 single 1.432 0.020
DLF H4 C4 single 1.099 0.020
DLF C6 C5 single 1.524 0.020
DLF C5 O5 single 1.426 0.020
DLF H5 C5 single 1.099 0.020
DLF H61 C6 single 1.059 0.020
DLF H62 C6 single 1.059 0.020
DLF H63 C6 single 1.059 0.020
DLF HO1 O1 single 0.967 0.020
DLF HO3 O3 single 0.967 0.020
DLF HO4 O4 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
DLF H1 C1 O1 109.470 3.000
DLF H1 C1 O5 109.470 3.000
DLF O1 C1 O5 109.470 3.000
DLF H1 C1 C2 108.340 3.000
DLF O1 C1 C2 109.470 3.000
DLF O5 C1 C2 109.470 3.000
DLF C1 O1 HO1 109.470 3.000
DLF C1 O5 C5 111.800 3.000
DLF O5 C5 H5 109.470 3.000
DLF O5 C5 C6 109.470 3.000
DLF O5 C5 C4 109.470 3.000
DLF H5 C5 C6 108.340 3.000
DLF H5 C5 C4 108.340 3.000
DLF C6 C5 C4 111.000 3.000
DLF C5 C6 H63 109.470 3.000
DLF C5 C6 H62 109.470 3.000
DLF C5 C6 H61 109.470 3.000
DLF H63 C6 H62 109.470 3.000
DLF H63 C6 H61 109.470 3.000
DLF H62 C6 H61 109.470 3.000
DLF C5 C4 H4 108.340 3.000
DLF C5 C4 C3 111.000 3.000
DLF C5 C4 O4 109.470 3.000
DLF H4 C4 C3 108.340 3.000
DLF H4 C4 O4 109.470 3.000
DLF C3 C4 O4 109.470 3.000
DLF C4 C3 H3 108.340 3.000
DLF C4 C3 O3 109.470 3.000
DLF C4 C3 C2 111.000 3.000
DLF H3 C3 O3 109.470 3.000
DLF H3 C3 C2 108.340 3.000
DLF O3 C3 C2 109.470 3.000
DLF C3 O3 HO3 109.470 3.000
DLF C3 C2 H22 109.470 3.000
DLF C3 C2 H21 109.470 3.000
DLF C3 C2 C1 111.000 3.000
DLF H22 C2 H21 107.900 3.000
DLF H22 C2 C1 109.470 3.000
DLF H21 C2 C1 109.470 3.000
DLF C4 O4 HO4 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
DLF var_1 O5 C1 O1 HO1 -59.979 20.000 1
DLF var_2 C1 O5 C5 C4 -60.000 20.000 1
DLF var_3 O5 C5 C6 H61 -59.862 20.000 3
DLF var_4 O5 C5 C4 O4 -60.000 20.000 3
DLF var_5 C5 C4 C3 C2 -60.000 20.000 3
DLF var_6 C4 C3 O3 HO3 179.198 20.000 1
DLF var_7 C4 C3 C2 C1 60.000 20.000 3
DLF var_8 C3 C2 C1 O5 -60.000 20.000 3
DLF var_1 C5 O5 C1 C2 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
DLF chir_01 C1 C2 O1 O5 positiv
DLF chir_02 C3 C2 C4 O3 negativ
DLF chir_03 C4 C3 C5 O4 negativ
DLF chir_04 C5 C4 C6 O5 positiv
# ------------------------------------------------------
|
