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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
GLF GLF '1-FLUORO-ALPHA-1-DEOXY-D-GLUCOSE ' pyranose 23 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GLF
#
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
GLF C1 C CH1 0.000 0.000 0.000 0.000
GLF H1 H H 0.000 1.019 -0.406 -0.074
GLF F1 F F 0.000 0.062 1.393 0.109
GLF O5 O O2 0.000 -0.642 -0.539 1.152
GLF C5 C CH1 0.000 -1.883 0.144 1.313
GLF H5 H H 0.000 -1.706 1.229 1.309
GLF C6 C CH2 0.000 -2.519 -0.262 2.644
GLF H61 H H 0.000 -2.696 -1.340 2.648
GLF H62 H H 0.000 -3.469 0.262 2.768
GLF O6 O OH1 0.000 -1.642 0.082 3.717
GLF HO6 H H 0.000 -2.045 -0.176 4.557
GLF C4 C CH1 0.000 -2.827 -0.221 0.166
GLF H4 H H 0.000 -2.986 -1.308 0.152
GLF O4 O OH1 0.000 -4.079 0.442 0.345
GLF HO4 H H 0.000 -4.670 0.215 -0.385
GLF C3 C CH1 0.000 -2.197 0.222 -1.159
GLF H3 H H 0.000 -2.133 1.319 -1.189
GLF O3 O OH1 0.000 -2.992 -0.242 -2.251
GLF HO3 H H 0.000 -2.584 0.029 -3.085
GLF C2 C CH1 0.000 -0.790 -0.377 -1.256
GLF H2 H H 0.000 -0.860 -1.471 -1.332
GLF O2 O OH1 0.000 -0.127 0.142 -2.411
GLF HO2 H H 0.000 0.763 -0.233 -2.466
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
GLF C1 n/a O5 START
GLF H1 C1 . .
GLF F1 C1 . .
GLF O5 C1 . END
GLF C5 O5 C4 .
GLF H5 C5 . .
GLF C6 C5 O6 .
GLF H61 C6 . .
GLF H62 C6 . .
GLF O6 C6 HO6 .
GLF HO6 O6 . .
GLF C4 C5 C3 .
GLF H4 C4 . .
GLF O4 C4 HO4 .
GLF HO4 O4 . .
GLF C3 C4 C2 .
GLF H3 C3 . .
GLF O3 C3 HO3 .
GLF HO3 O3 . .
GLF C2 C3 O2 .
GLF H2 C2 . .
GLF O2 C2 HO2 .
GLF HO2 O2 . .
GLF 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
GLF C1 C2 single 1.524 0.020
GLF F1 C1 single 1.370 0.020
GLF O5 C1 single 1.426 0.020
GLF H1 C1 single 1.099 0.020
GLF C2 C3 single 1.524 0.020
GLF O2 C2 single 1.432 0.020
GLF H2 C2 single 1.099 0.020
GLF C3 C4 single 1.524 0.020
GLF O3 C3 single 1.432 0.020
GLF H3 C3 single 1.099 0.020
GLF C4 C5 single 1.524 0.020
GLF O4 C4 single 1.432 0.020
GLF H4 C4 single 1.099 0.020
GLF C6 C5 single 1.524 0.020
GLF C5 O5 single 1.426 0.020
GLF H5 C5 single 1.099 0.020
GLF O6 C6 single 1.432 0.020
GLF H61 C6 single 1.092 0.020
GLF H62 C6 single 1.092 0.020
GLF HO2 O2 single 0.967 0.020
GLF HO3 O3 single 0.967 0.020
GLF HO4 O4 single 0.967 0.020
GLF 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
GLF H1 C1 F1 109.500 3.000
GLF H1 C1 O5 109.470 3.000
GLF F1 C1 O5 109.500 3.000
GLF H1 C1 C2 108.340 3.000
GLF F1 C1 C2 109.500 3.000
GLF O5 C1 C2 109.470 3.000
GLF C1 O5 C5 111.800 3.000
GLF O5 C5 H5 109.470 3.000
GLF O5 C5 C6 109.470 3.000
GLF O5 C5 C4 109.470 3.000
GLF H5 C5 C6 108.340 3.000
GLF H5 C5 C4 108.340 3.000
GLF C6 C5 C4 111.000 3.000
GLF C5 C6 H61 109.470 3.000
GLF C5 C6 H62 109.470 3.000
GLF C5 C6 O6 109.470 3.000
GLF H61 C6 H62 107.900 3.000
GLF H61 C6 O6 109.470 3.000
GLF H62 C6 O6 109.470 3.000
GLF C6 O6 HO6 109.470 3.000
GLF C5 C4 H4 108.340 3.000
GLF C5 C4 O4 109.470 3.000
GLF C5 C4 C3 111.000 3.000
GLF H4 C4 O4 109.470 3.000
GLF H4 C4 C3 108.340 3.000
GLF O4 C4 C3 109.470 3.000
GLF C4 O4 HO4 109.470 3.000
GLF C4 C3 H3 108.340 3.000
GLF C4 C3 O3 109.470 3.000
GLF C4 C3 C2 111.000 3.000
GLF H3 C3 O3 109.470 3.000
GLF H3 C3 C2 108.340 3.000
GLF O3 C3 C2 109.470 3.000
GLF C3 O3 HO3 109.470 3.000
GLF C3 C2 H2 108.340 3.000
GLF C3 C2 O2 109.470 3.000
GLF C3 C2 C1 111.000 3.000
GLF H2 C2 O2 109.470 3.000
GLF H2 C2 C1 108.340 3.000
GLF O2 C2 C1 109.470 3.000
GLF C2 O2 HO2 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
GLF var_1 C1 O5 C5 C4 60.000 20.000 1
GLF var_2 O5 C5 C6 O6 59.869 20.000 3
GLF var_3 C5 C6 O6 HO6 -179.943 20.000 1
GLF var_4 O5 C5 C4 C3 -60.000 20.000 3
GLF var_5 C5 C4 O4 HO4 179.573 20.000 1
GLF var_6 C5 C4 C3 C2 60.000 20.000 3
GLF var_7 C4 C3 O3 HO3 -179.200 20.000 1
GLF var_8 C4 C3 C2 O2 180.000 20.000 3
GLF var_9 C3 C2 C1 O5 60.000 20.000 3
GLF var_10 C3 C2 O2 HO2 179.614 20.000 1
GLF 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
GLF chir_01 C1 C2 F1 O5 negativ
GLF chir_02 C2 C1 C3 O2 negativ
GLF chir_03 C3 C2 C4 O3 positiv
GLF chir_04 C4 C3 C5 O4 negativ
GLF chir_05 C5 C4 C6 O5 negativ
# ------------------------------------------------------
|
