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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
2FL 2FL '2-FLUORO-2-DEOXY-LACTOSE ' saccharide 44 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2FL
#
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
2FL F2 F F 0.000 0.000 0.000 0.000
2FL C2 C CH1 0.000 -0.603 0.086 1.260
2FL H2 H H 0.000 -0.367 1.059 1.714
2FL C3 C CH1 0.000 -0.078 -1.039 2.158
2FL H3 H H 0.000 -0.219 -2.007 1.657
2FL O3 O OH1 0.000 1.310 -0.835 2.425
2FL HO3 H H 0.000 1.801 -0.834 1.592
2FL C4 C CH1 0.000 -0.865 -1.021 3.473
2FL H4 H H 0.000 -0.582 -1.891 4.082
2FL O4 O OH1 0.000 -0.572 0.178 4.190
2FL HO4 H H 0.000 0.375 0.216 4.380
2FL C5 C CH1 0.000 -2.362 -1.082 3.158
2FL H5 H H 0.000 -2.578 -1.996 2.587
2FL C6 C CH2 0.000 -3.156 -1.101 4.466
2FL H61 H H 0.000 -2.941 -0.194 5.035
2FL H62 H H 0.000 -2.868 -1.975 5.054
2FL O6 O OH1 0.000 -4.553 -1.161 4.174
2FL HO6 H H 0.000 -5.054 -1.173 5.001
2FL O5 O O2 0.000 -2.740 0.058 2.390
2FL C1 C CH1 0.000 -2.119 -0.057 1.113
2FL H1 H H 0.000 -2.353 -1.040 0.680
2FL O1 O O2 0.000 -2.610 0.971 0.251
2FL "C4'" C CH1 0.000 -3.961 0.632 -0.065
2FL "H4'" H H 0.000 -4.252 -0.274 0.484
2FL "C3'" C CH1 0.000 -4.886 1.789 0.328
2FL "H3'" H H 0.000 -4.531 2.719 -0.137
2FL "O3'" O OH1 0.000 -4.890 1.936 1.749
2FL "HO3'" H H 0.000 -5.474 2.667 1.995
2FL "C2'" C CH1 0.000 -6.302 1.475 -0.166
2FL "H2'" H H 0.000 -6.697 0.606 0.378
2FL "O2'" O OH1 0.000 -7.149 2.604 0.060
2FL "HO2'" H H 0.000 -8.042 2.404 -0.251
2FL "C5'" C CH1 0.000 -4.087 0.382 -1.570
2FL "H5'" H H 0.000 -3.815 1.297 -2.116
2FL "C6'" C CH2 0.000 -3.144 -0.751 -1.979
2FL "H6'1" H H 0.000 -3.414 -1.661 -1.439
2FL "H6'2" H H 0.000 -2.116 -0.476 -1.734
2FL "O6'" O OH1 0.000 -3.256 -0.980 -3.385
2FL "HO6'" H H 0.000 -2.660 -1.696 -3.643
2FL "O5'" O O2 0.000 -5.429 0.021 -1.890
2FL "C1'" C CH1 0.000 -6.252 1.163 -1.662
2FL "H1'" H H 0.000 -5.836 2.026 -2.201
2FL "O1'" O OH1 0.000 -7.573 0.899 -2.138
2FL "HO1'" H H 0.000 -7.540 0.702 -3.084
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
2FL F2 n/a C2 START
2FL C2 F2 C3 .
2FL H2 C2 . .
2FL C3 C2 C4 .
2FL H3 C3 . .
2FL O3 C3 HO3 .
2FL HO3 O3 . .
2FL C4 C3 C5 .
2FL H4 C4 . .
2FL O4 C4 HO4 .
2FL HO4 O4 . .
2FL C5 C4 O5 .
2FL H5 C5 . .
2FL C6 C5 O6 .
2FL H61 C6 . .
2FL H62 C6 . .
2FL O6 C6 HO6 .
2FL HO6 O6 . .
2FL O5 C5 C1 .
2FL C1 O5 O1 .
2FL H1 C1 . .
2FL O1 C1 "C4'" .
2FL "C4'" O1 "C5'" .
2FL "H4'" "C4'" . .
2FL "C3'" "C4'" "C2'" .
2FL "H3'" "C3'" . .
2FL "O3'" "C3'" "HO3'" .
2FL "HO3'" "O3'" . .
2FL "C2'" "C3'" "O2'" .
2FL "H2'" "C2'" . .
2FL "O2'" "C2'" "HO2'" .
2FL "HO2'" "O2'" . .
2FL "C5'" "C4'" "O5'" .
2FL "H5'" "C5'" . .
2FL "C6'" "C5'" "O6'" .
2FL "H6'1" "C6'" . .
2FL "H6'2" "C6'" . .
2FL "O6'" "C6'" "HO6'" .
2FL "HO6'" "O6'" . .
2FL "O5'" "C5'" "C1'" .
2FL "C1'" "O5'" "O1'" .
2FL "H1'" "C1'" . .
2FL "O1'" "C1'" "HO1'" .
2FL "HO1'" "O1'" . END
2FL C1 C2 . ADD
2FL "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
2FL C1 C2 single 1.524 0.020
2FL O1 C1 single 1.426 0.020
2FL C1 O5 single 1.426 0.020
2FL H1 C1 single 1.099 0.020
2FL C3 C2 single 1.524 0.020
2FL C2 F2 single 1.370 0.020
2FL H2 C2 single 1.099 0.020
2FL C4 C3 single 1.524 0.020
2FL O3 C3 single 1.432 0.020
2FL H3 C3 single 1.099 0.020
2FL C5 C4 single 1.524 0.020
2FL O4 C4 single 1.432 0.020
2FL H4 C4 single 1.099 0.020
2FL C6 C5 single 1.524 0.020
2FL O5 C5 single 1.426 0.020
2FL H5 C5 single 1.099 0.020
2FL O6 C6 single 1.432 0.020
2FL H61 C6 single 1.092 0.020
2FL H62 C6 single 1.092 0.020
2FL "C4'" O1 single 1.426 0.020
2FL HO3 O3 single 0.967 0.020
2FL HO4 O4 single 0.967 0.020
2FL HO6 O6 single 0.967 0.020
2FL "C1'" "C2'" single 1.524 0.020
2FL "O1'" "C1'" single 1.432 0.020
2FL "C1'" "O5'" single 1.426 0.020
2FL "H1'" "C1'" single 1.099 0.020
2FL "C2'" "C3'" single 1.524 0.020
2FL "O2'" "C2'" single 1.432 0.020
2FL "H2'" "C2'" single 1.099 0.020
2FL "C3'" "C4'" single 1.524 0.020
2FL "O3'" "C3'" single 1.432 0.020
2FL "H3'" "C3'" single 1.099 0.020
2FL "C5'" "C4'" single 1.524 0.020
2FL "H4'" "C4'" single 1.099 0.020
2FL "C6'" "C5'" single 1.524 0.020
2FL "O5'" "C5'" single 1.426 0.020
2FL "H5'" "C5'" single 1.099 0.020
2FL "O6'" "C6'" single 1.432 0.020
2FL "H6'1" "C6'" single 1.092 0.020
2FL "H6'2" "C6'" single 1.092 0.020
2FL "HO1'" "O1'" single 0.967 0.020
2FL "HO2'" "O2'" single 0.967 0.020
2FL "HO3'" "O3'" single 0.967 0.020
2FL "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
2FL F2 C2 H2 109.500 3.000
2FL F2 C2 C3 109.500 3.000
2FL F2 C2 C1 109.500 3.000
2FL H2 C2 C3 108.340 3.000
2FL H2 C2 C1 108.340 3.000
2FL C3 C2 C1 111.000 3.000
2FL C2 C3 H3 108.340 3.000
2FL C2 C3 O3 109.470 3.000
2FL C2 C3 C4 111.000 3.000
2FL H3 C3 O3 109.470 3.000
2FL H3 C3 C4 108.340 3.000
2FL O3 C3 C4 109.470 3.000
2FL C3 O3 HO3 109.470 3.000
2FL C3 C4 H4 108.340 3.000
2FL C3 C4 O4 109.470 3.000
2FL C3 C4 C5 111.000 3.000
2FL H4 C4 O4 109.470 3.000
2FL H4 C4 C5 108.340 3.000
2FL O4 C4 C5 109.470 3.000
2FL C4 O4 HO4 109.470 3.000
2FL C4 C5 H5 108.340 3.000
2FL C4 C5 C6 111.000 3.000
2FL C4 C5 O5 109.470 3.000
2FL H5 C5 C6 108.340 3.000
2FL H5 C5 O5 109.470 3.000
2FL C6 C5 O5 109.470 3.000
2FL C5 C6 H61 109.470 3.000
2FL C5 C6 H62 109.470 3.000
2FL C5 C6 O6 109.470 3.000
2FL H61 C6 H62 107.900 3.000
2FL H61 C6 O6 109.470 3.000
2FL H62 C6 O6 109.470 3.000
2FL C6 O6 HO6 109.470 3.000
2FL C5 O5 C1 111.800 3.000
2FL O5 C1 H1 109.470 3.000
2FL O5 C1 O1 109.470 3.000
2FL O5 C1 C2 109.470 3.000
2FL H1 C1 O1 109.470 3.000
2FL H1 C1 C2 108.340 3.000
2FL O1 C1 C2 109.470 3.000
2FL C1 O1 "C4'" 111.800 3.000
2FL O1 "C4'" "H4'" 109.470 3.000
2FL O1 "C4'" "C3'" 109.470 3.000
2FL O1 "C4'" "C5'" 109.470 3.000
2FL "H4'" "C4'" "C3'" 108.340 3.000
2FL "H4'" "C4'" "C5'" 108.340 3.000
2FL "C3'" "C4'" "C5'" 111.000 3.000
2FL "C4'" "C3'" "H3'" 108.340 3.000
2FL "C4'" "C3'" "O3'" 109.470 3.000
2FL "C4'" "C3'" "C2'" 111.000 3.000
2FL "H3'" "C3'" "O3'" 109.470 3.000
2FL "H3'" "C3'" "C2'" 108.340 3.000
2FL "O3'" "C3'" "C2'" 109.470 3.000
2FL "C3'" "O3'" "HO3'" 109.470 3.000
2FL "C3'" "C2'" "H2'" 108.340 3.000
2FL "C3'" "C2'" "O2'" 109.470 3.000
2FL "C3'" "C2'" "C1'" 111.000 3.000
2FL "H2'" "C2'" "O2'" 109.470 3.000
2FL "H2'" "C2'" "C1'" 108.340 3.000
2FL "O2'" "C2'" "C1'" 109.470 3.000
2FL "C2'" "O2'" "HO2'" 109.470 3.000
2FL "C4'" "C5'" "H5'" 108.340 3.000
2FL "C4'" "C5'" "C6'" 111.000 3.000
2FL "C4'" "C5'" "O5'" 109.470 3.000
2FL "H5'" "C5'" "C6'" 108.340 3.000
2FL "H5'" "C5'" "O5'" 109.470 3.000
2FL "C6'" "C5'" "O5'" 109.470 3.000
2FL "C5'" "C6'" "H6'1" 109.470 3.000
2FL "C5'" "C6'" "H6'2" 109.470 3.000
2FL "C5'" "C6'" "O6'" 109.470 3.000
2FL "H6'1" "C6'" "H6'2" 107.900 3.000
2FL "H6'1" "C6'" "O6'" 109.470 3.000
2FL "H6'2" "C6'" "O6'" 109.470 3.000
2FL "C6'" "O6'" "HO6'" 109.470 3.000
2FL "C5'" "O5'" "C1'" 111.800 3.000
2FL "O5'" "C1'" "H1'" 109.470 3.000
2FL "O5'" "C1'" "O1'" 109.470 3.000
2FL "O5'" "C1'" "C2'" 109.470 3.000
2FL "H1'" "C1'" "O1'" 109.470 3.000
2FL "H1'" "C1'" "C2'" 108.340 3.000
2FL "O1'" "C1'" "C2'" 109.470 3.000
2FL "C1'" "O1'" "HO1'" 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
2FL var_1 F2 C2 C3 C4 180.000 20.000 3
2FL var_2 C2 C3 O3 HO3 -59.960 20.000 1
2FL var_3 C2 C3 C4 C5 60.000 20.000 3
2FL var_4 C3 C4 O4 HO4 -59.950 20.000 1
2FL var_5 C3 C4 C5 O5 -60.000 20.000 3
2FL var_6 C4 C5 C6 O6 -179.878 20.000 3
2FL var_7 C5 C6 O6 HO6 179.988 20.000 1
2FL var_8 C4 C5 O5 C1 60.000 20.000 1
2FL var_9 C5 O5 C1 O1 180.000 20.000 1
2FL var_10 O5 C1 C2 F2 180.000 20.000 3
2FL var_11 O5 C1 O1 "C4'" -71.237 20.000 1
2FL var_12 C1 O1 "C4'" "C5'" -116.829 20.000 1
2FL var_13 O1 "C4'" "C3'" "C2'" 180.000 20.000 3
2FL var_14 "C4'" "C3'" "O3'" "HO3'" -179.973 20.000 1
2FL var_15 "C4'" "C3'" "C2'" "O2'" 180.000 20.000 3
2FL var_16 "C3'" "C2'" "O2'" "HO2'" -179.942 20.000 1
2FL var_17 O1 "C4'" "C5'" "O5'" 180.000 20.000 3
2FL var_18 "C4'" "C5'" "C6'" "O6'" -179.674 20.000 3
2FL var_19 "C5'" "C6'" "O6'" "HO6'" 179.988 20.000 1
2FL var_20 "C4'" "C5'" "O5'" "C1'" 60.000 20.000 1
2FL var_21 "C5'" "O5'" "C1'" "O1'" 180.000 20.000 1
2FL var_22 "O5'" "C1'" "C2'" "C3'" 60.000 20.000 3
2FL var_23 "O5'" "C1'" "O1'" "HO1'" -59.653 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
2FL chir_01 C1 C2 O1 O5 positiv
2FL chir_02 C2 C1 C3 F2 negativ
2FL chir_03 C3 C2 C4 O3 positiv
2FL chir_04 C4 C3 C5 O4 positiv
2FL chir_05 C5 C4 C6 O5 negativ
2FL chir_06 "C1'" "C2'" "O1'" "O5'" positiv
2FL chir_07 "C2'" "C1'" "C3'" "O2'" negativ
2FL chir_08 "C3'" "C2'" "C4'" "O3'" positiv
2FL chir_09 "C4'" O1 "C3'" "C5'" negativ
2FL chir_10 "C5'" "C4'" "C6'" "O5'" negativ
# ------------------------------------------------------
|
