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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
DFX DFX '1,2-DEOXY-2-FLUORO-XYLOPYRANOSE ' pyranose 18 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DFX
#
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
DFX C1 C CH2 0.000 0.000 0.000 0.000
DFX H11 H H 0.000 0.582 0.156 0.910
DFX H12 H H 0.000 0.166 -1.015 -0.367
DFX O5 O O2 0.000 0.411 0.940 -0.996
DFX C5 C CH2 0.000 -0.273 0.803 -2.243
DFX H51 H H 0.000 -0.110 -0.201 -2.639
DFX H52 H H 0.000 0.113 1.540 -2.951
DFX C4 C CH1 0.000 -1.772 1.033 -2.030
DFX H4 H H 0.000 -1.939 2.058 -1.671
DFX O4 O OH1 0.000 -2.464 0.841 -3.265
DFX HO4 H H 0.000 -2.136 1.473 -3.919
DFX C3 C CH1 0.000 -2.291 0.035 -0.990
DFX H3 H H 0.000 -2.171 -0.989 -1.371
DFX O3 O OH1 0.000 -3.672 0.290 -0.731
DFX HO3 H H 0.000 -3.996 -0.337 -0.069
DFX C2 C CH1 0.000 -1.487 0.198 0.303
DFX H2 H H 0.000 -1.648 1.206 0.712
DFX F2 F F 0.000 -1.905 -0.758 1.237
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
DFX C1 n/a O5 START
DFX H11 C1 . .
DFX H12 C1 . .
DFX O5 C1 . END
DFX C5 O5 C4 .
DFX H51 C5 . .
DFX H52 C5 . .
DFX C4 C5 C3 .
DFX H4 C4 . .
DFX O4 C4 HO4 .
DFX HO4 O4 . .
DFX C3 C4 C2 .
DFX H3 C3 . .
DFX O3 C3 HO3 .
DFX HO3 O3 . .
DFX C2 C3 F2 .
DFX H2 C2 . .
DFX F2 C2 . .
DFX 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
DFX C1 C2 single 1.524 0.020
DFX O5 C1 single 1.426 0.020
DFX H11 C1 single 1.092 0.020
DFX H12 C1 single 1.092 0.020
DFX C2 C3 single 1.524 0.020
DFX F2 C2 single 1.370 0.020
DFX H2 C2 single 1.099 0.020
DFX C3 C4 single 1.524 0.020
DFX O3 C3 single 1.432 0.020
DFX H3 C3 single 1.099 0.020
DFX C4 C5 single 1.524 0.020
DFX O4 C4 single 1.432 0.020
DFX H4 C4 single 1.099 0.020
DFX C5 O5 single 1.426 0.020
DFX H51 C5 single 1.092 0.020
DFX H52 C5 single 1.092 0.020
DFX HO3 O3 single 0.967 0.020
DFX 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
DFX H11 C1 H12 107.900 3.000
DFX H11 C1 O5 109.470 3.000
DFX H12 C1 O5 109.470 3.000
DFX H11 C1 C2 109.470 3.000
DFX H12 C1 C2 109.470 3.000
DFX O5 C1 C2 109.470 3.000
DFX C1 O5 C5 111.800 3.000
DFX O5 C5 H51 109.470 3.000
DFX O5 C5 H52 109.470 3.000
DFX O5 C5 C4 109.470 3.000
DFX H51 C5 H52 107.900 3.000
DFX H51 C5 C4 109.470 3.000
DFX H52 C5 C4 109.470 3.000
DFX C5 C4 H4 108.340 3.000
DFX C5 C4 O4 109.470 3.000
DFX C5 C4 C3 111.000 3.000
DFX H4 C4 O4 109.470 3.000
DFX H4 C4 C3 108.340 3.000
DFX O4 C4 C3 109.470 3.000
DFX C4 O4 HO4 109.470 3.000
DFX C4 C3 H3 108.340 3.000
DFX C4 C3 O3 109.470 3.000
DFX C4 C3 C2 111.000 3.000
DFX H3 C3 O3 109.470 3.000
DFX H3 C3 C2 108.340 3.000
DFX O3 C3 C2 109.470 3.000
DFX C3 O3 HO3 109.470 3.000
DFX C3 C2 H2 108.340 3.000
DFX C3 C2 F2 109.500 3.000
DFX C3 C2 C1 111.000 3.000
DFX H2 C2 F2 109.500 3.000
DFX H2 C2 C1 108.340 3.000
DFX F2 C2 C1 109.500 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
DFX var_1 C1 O5 C5 C4 60.000 20.000 1
DFX var_2 O5 C5 C4 C3 -60.000 20.000 3
DFX var_3 C5 C4 O4 HO4 -60.318 20.000 1
DFX var_4 C5 C4 C3 C2 60.000 20.000 3
DFX var_5 C4 C3 O3 HO3 -179.570 20.000 1
DFX var_6 C4 C3 C2 F2 180.000 20.000 3
DFX var_7 C3 C2 C1 O5 60.000 20.000 3
DFX 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
DFX chir_01 C2 C1 C3 F2 negativ
DFX chir_02 C3 C2 C4 O3 positiv
DFX chir_03 C4 C3 C5 O4 negativ
# ------------------------------------------------------
|
