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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
DFR DFR '3-DEOXY-3-METHYL-D-FRUCTOSE ' non-polymer 26 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DFR
#
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
DFR O6 O OH1 0.000 0.000 0.000 0.000
DFR HO6 H H 0.000 0.907 0.326 -0.069
DFR C6 C CH2 0.000 -0.675 0.206 -1.242
DFR H61 H H 0.000 -0.152 -0.334 -2.034
DFR H62 H H 0.000 -0.687 1.273 -1.477
DFR C1 C CH1 0.000 -2.111 -0.310 -1.134
DFR H1 H H 0.000 -2.120 -1.371 -0.849
DFR O1 O O2 0.000 -2.868 0.476 -0.189
DFR C4 C CT 0.000 -4.260 0.285 -0.504
DFR O4 O OH1 0.000 -4.987 1.488 -0.243
DFR HO4 H H 0.000 -4.918 1.708 0.696
DFR C5 C CH2 0.000 -4.830 -0.861 0.333
DFR H51 H H 0.000 -4.266 -1.774 0.131
DFR H52 H H 0.000 -5.878 -1.017 0.070
DFR O5 O OH1 0.000 -4.730 -0.535 1.720
DFR HO5 H H 0.000 -5.090 -1.260 2.248
DFR C3 C CH1 0.000 -4.344 -0.062 -2.002
DFR H3 H H 0.000 -4.816 -1.044 -2.143
DFR C7 C CH3 0.000 -5.118 1.018 -2.760
DFR H73 H H 0.000 -6.110 1.069 -2.390
DFR H72 H H 0.000 -4.643 1.955 -2.624
DFR H71 H H 0.000 -5.139 0.780 -3.792
DFR C2 C CH1 0.000 -2.869 -0.099 -2.469
DFR H2 H H 0.000 -2.582 0.854 -2.935
DFR O2 O OH1 0.000 -2.644 -1.191 -3.362
DFR HO2 H H 0.000 -1.718 -1.194 -3.640
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
DFR O6 n/a C6 START
DFR HO6 O6 . .
DFR C6 O6 C1 .
DFR H61 C6 . .
DFR H62 C6 . .
DFR C1 C6 O1 .
DFR H1 C1 . .
DFR O1 C1 C4 .
DFR C4 O1 C3 .
DFR O4 C4 HO4 .
DFR HO4 O4 . .
DFR C5 C4 O5 .
DFR H51 C5 . .
DFR H52 C5 . .
DFR O5 C5 HO5 .
DFR HO5 O5 . .
DFR C3 C4 C2 .
DFR H3 C3 . .
DFR C7 C3 H71 .
DFR H73 C7 . .
DFR H72 C7 . .
DFR H71 C7 . .
DFR C2 C3 O2 .
DFR H2 C2 . .
DFR O2 C2 HO2 .
DFR HO2 O2 . END
DFR 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
DFR C1 C2 single 1.524 0.020
DFR C1 C6 single 1.524 0.020
DFR O1 C1 single 1.426 0.020
DFR H1 C1 single 1.099 0.020
DFR C2 C3 single 1.524 0.020
DFR O2 C2 single 1.432 0.020
DFR H2 C2 single 1.099 0.020
DFR C3 C4 single 1.524 0.020
DFR C7 C3 single 1.524 0.020
DFR H3 C3 single 1.099 0.020
DFR C5 C4 single 1.524 0.020
DFR C4 O1 single 1.426 0.020
DFR O4 C4 single 1.432 0.020
DFR O5 C5 single 1.432 0.020
DFR H51 C5 single 1.092 0.020
DFR H52 C5 single 1.092 0.020
DFR C6 O6 single 1.432 0.020
DFR H61 C6 single 1.092 0.020
DFR H62 C6 single 1.092 0.020
DFR H71 C7 single 1.059 0.020
DFR H72 C7 single 1.059 0.020
DFR H73 C7 single 1.059 0.020
DFR HO2 O2 single 0.967 0.020
DFR HO4 O4 single 0.967 0.020
DFR HO5 O5 single 0.967 0.020
DFR 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
DFR HO6 O6 C6 109.470 3.000
DFR O6 C6 H61 109.470 3.000
DFR O6 C6 H62 109.470 3.000
DFR O6 C6 C1 109.470 3.000
DFR H61 C6 H62 107.900 3.000
DFR H61 C6 C1 109.470 3.000
DFR H62 C6 C1 109.470 3.000
DFR C6 C1 H1 108.340 3.000
DFR C6 C1 O1 109.470 3.000
DFR C6 C1 C2 111.000 3.000
DFR H1 C1 O1 109.470 3.000
DFR H1 C1 C2 108.340 3.000
DFR O1 C1 C2 109.470 3.000
DFR C1 O1 C4 111.800 3.000
DFR O1 C4 O4 109.470 3.000
DFR O1 C4 C5 109.470 3.000
DFR O1 C4 C3 109.470 3.000
DFR O4 C4 C5 109.470 3.000
DFR O4 C4 C3 109.470 3.000
DFR C5 C4 C3 111.000 3.000
DFR C4 O4 HO4 109.470 3.000
DFR C4 C5 H51 109.470 3.000
DFR C4 C5 H52 109.470 3.000
DFR C4 C5 O5 109.470 3.000
DFR H51 C5 H52 107.900 3.000
DFR H51 C5 O5 109.470 3.000
DFR H52 C5 O5 109.470 3.000
DFR C5 O5 HO5 109.470 3.000
DFR C4 C3 H3 108.340 3.000
DFR C4 C3 C7 111.000 3.000
DFR C4 C3 C2 111.000 3.000
DFR H3 C3 C7 108.340 3.000
DFR H3 C3 C2 108.340 3.000
DFR C7 C3 C2 111.000 3.000
DFR C3 C7 H73 109.470 3.000
DFR C3 C7 H72 109.470 3.000
DFR C3 C7 H71 109.470 3.000
DFR H73 C7 H72 109.470 3.000
DFR H73 C7 H71 109.470 3.000
DFR H72 C7 H71 109.470 3.000
DFR C3 C2 H2 108.340 3.000
DFR C3 C2 O2 109.470 3.000
DFR C3 C2 C1 111.000 3.000
DFR H2 C2 O2 109.470 3.000
DFR H2 C2 C1 108.340 3.000
DFR O2 C2 C1 109.470 3.000
DFR 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
DFR var_1 HO6 O6 C6 C1 179.989 20.000 1
DFR var_2 O6 C6 C1 O1 65.778 20.000 3
DFR var_3 C6 C1 C2 C3 -150.000 20.000 3
DFR var_4 C6 C1 O1 C4 150.000 20.000 1
DFR var_5 C1 O1 C4 C3 -30.000 20.000 1
DFR var_6 O1 C4 O4 HO4 -61.397 20.000 1
DFR var_7 O1 C4 C5 O5 61.415 20.000 1
DFR var_8 C4 C5 O5 HO5 179.990 20.000 1
DFR var_9 O1 C4 C3 C2 0.000 20.000 1
DFR var_10 C4 C3 C7 H71 178.158 20.000 3
DFR var_11 C4 C3 C2 O2 150.000 20.000 3
DFR var_12 C3 C2 O2 HO2 179.986 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
DFR chir_01 C1 C2 C6 O1 negativ
DFR chir_02 C2 C1 C3 O2 positiv
DFR chir_03 C3 C2 C4 C7 negativ
DFR chir_04 C4 C3 C5 O1 negativ
# ------------------------------------------------------
|
