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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
2FI 2FI '2'-fluoro-2'-deoxyinosine ' non-polymer 33 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2FI
#
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
2FI "F1'" F F 0.000 0.000 0.000 0.000
2FI "C2'" C CH1 0.000 -0.709 1.143 -0.390
2FI "H2'" H H 0.000 -0.379 2.017 0.189
2FI "C3'" C CH1 0.000 -0.534 1.398 -1.904
2FI "H3'" H H 0.000 0.110 0.628 -2.352
2FI "O3'" O OH1 0.000 0.007 2.700 -2.133
2FI "HO3'" H H 0.000 0.879 2.763 -1.720
2FI "C4'" C CH1 0.000 -1.968 1.300 -2.468
2FI "H4'" H H 0.000 -2.422 2.298 -2.534
2FI "C5'" C CH2 0.000 -1.954 0.629 -3.844
2FI "H5'" H H 0.000 -1.567 -0.388 -3.748
2FI "H5'A" H H 0.000 -1.313 1.199 -4.520
2FI "O5'" O O2 0.000 -3.284 0.587 -4.367
2FI P P P 0.000 -3.642 -0.053 -5.800
2FI O2P O OP -0.666 -5.107 0.174 -6.101
2FI O1P O OP -0.666 -2.798 0.603 -6.871
2FI O3P O OP -0.666 -3.358 -1.539 -5.774
2FI "O4'" O O2 0.000 -2.684 0.483 -1.517
2FI "C1'" C CH1 0.000 -2.229 0.921 -0.219
2FI "H1'" H H 0.000 -2.723 1.860 0.064
2FI N9 N NR5 0.000 -2.483 -0.113 0.787
2FI C4 C CR56 0.000 -2.540 0.072 2.140
2FI N3 N NRD6 0.000 -2.399 1.133 2.947
2FI C2 C CR16 0.000 -2.506 1.018 4.241
2FI H2 H H 0.000 -2.384 1.901 4.856
2FI N1 N NR16 0.000 -2.765 -0.170 4.842
2FI HN1 H H 0.000 -2.844 -0.219 5.878
2FI C8 C CR15 0.000 -2.694 -1.438 0.545
2FI H8 H H 0.000 -2.698 -1.899 -0.434
2FI N7 N NRD5 0.000 -2.889 -2.065 1.670
2FI C5 C CR56 0.000 -2.802 -1.185 2.694
2FI C6 C CR6 0.000 -2.921 -1.291 4.102
2FI O6 O O 0.000 -3.154 -2.363 4.632
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
2FI "F1'" n/a "C2'" START
2FI "C2'" "F1'" "C3'" .
2FI "H2'" "C2'" . .
2FI "C3'" "C2'" "C4'" .
2FI "H3'" "C3'" . .
2FI "O3'" "C3'" "HO3'" .
2FI "HO3'" "O3'" . .
2FI "C4'" "C3'" "O4'" .
2FI "H4'" "C4'" . .
2FI "C5'" "C4'" "O5'" .
2FI "H5'" "C5'" . .
2FI "H5'A" "C5'" . .
2FI "O5'" "C5'" P .
2FI P "O5'" O3P .
2FI O2P P . .
2FI O1P P . .
2FI O3P P . .
2FI "O4'" "C4'" "C1'" .
2FI "C1'" "O4'" N9 .
2FI "H1'" "C1'" . .
2FI N9 "C1'" C8 .
2FI C4 N9 N3 .
2FI N3 C4 C2 .
2FI C2 N3 N1 .
2FI H2 C2 . .
2FI N1 C2 HN1 .
2FI HN1 N1 . .
2FI C8 N9 N7 .
2FI H8 C8 . .
2FI N7 C8 C5 .
2FI C5 N7 C6 .
2FI C6 C5 O6 .
2FI O6 C6 . END
2FI C6 N1 . ADD
2FI C4 C5 . ADD
2FI "C2'" "C1'" . 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
2FI O3P P deloc 1.510 0.020
2FI O1P P deloc 1.510 0.020
2FI O2P P deloc 1.510 0.020
2FI P "O5'" single 1.610 0.020
2FI "O5'" "C5'" single 1.426 0.020
2FI O6 C6 double 1.250 0.020
2FI C6 C5 single 1.490 0.020
2FI C6 N1 single 1.337 0.020
2FI N1 C2 single 1.337 0.020
2FI HN1 N1 single 1.040 0.020
2FI C2 N3 double 1.337 0.020
2FI H2 C2 single 1.083 0.020
2FI N3 C4 single 1.355 0.020
2FI C4 N9 single 1.337 0.020
2FI C4 C5 double 1.490 0.020
2FI C5 N7 single 1.350 0.020
2FI N7 C8 double 1.350 0.020
2FI C8 N9 single 1.337 0.020
2FI H8 C8 single 1.083 0.020
2FI N9 "C1'" single 1.485 0.020
2FI "C2'" "F1'" single 1.370 0.020
2FI "C3'" "C2'" single 1.524 0.020
2FI "C2'" "C1'" single 1.524 0.020
2FI "H2'" "C2'" single 1.099 0.020
2FI "C5'" "C4'" single 1.524 0.020
2FI "H5'" "C5'" single 1.092 0.020
2FI "H5'A" "C5'" single 1.092 0.020
2FI "C4'" "C3'" single 1.524 0.020
2FI "O4'" "C4'" single 1.426 0.020
2FI "H4'" "C4'" single 1.099 0.020
2FI "C1'" "O4'" single 1.426 0.020
2FI "H1'" "C1'" single 1.099 0.020
2FI "O3'" "C3'" single 1.432 0.020
2FI "H3'" "C3'" single 1.099 0.020
2FI "HO3'" "O3'" 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
2FI "F1'" "C2'" "H2'" 109.500 3.000
2FI "F1'" "C2'" "C3'" 109.500 3.000
2FI "F1'" "C2'" "C1'" 109.500 3.000
2FI "H2'" "C2'" "C3'" 108.340 3.000
2FI "H2'" "C2'" "C1'" 108.340 3.000
2FI "C3'" "C2'" "C1'" 111.000 3.000
2FI "C2'" "C3'" "H3'" 108.340 3.000
2FI "C2'" "C3'" "O3'" 109.470 3.000
2FI "C2'" "C3'" "C4'" 111.000 3.000
2FI "H3'" "C3'" "O3'" 109.470 3.000
2FI "H3'" "C3'" "C4'" 108.340 3.000
2FI "O3'" "C3'" "C4'" 109.470 3.000
2FI "C3'" "O3'" "HO3'" 109.470 3.000
2FI "C3'" "C4'" "H4'" 108.340 3.000
2FI "C3'" "C4'" "C5'" 111.000 3.000
2FI "C3'" "C4'" "O4'" 109.470 3.000
2FI "H4'" "C4'" "C5'" 108.340 3.000
2FI "H4'" "C4'" "O4'" 109.470 3.000
2FI "C5'" "C4'" "O4'" 109.470 3.000
2FI "C4'" "C5'" "H5'" 109.470 3.000
2FI "C4'" "C5'" "H5'A" 109.470 3.000
2FI "C4'" "C5'" "O5'" 109.470 3.000
2FI "H5'" "C5'" "H5'A" 107.900 3.000
2FI "H5'" "C5'" "O5'" 109.470 3.000
2FI "H5'A" "C5'" "O5'" 109.470 3.000
2FI "C5'" "O5'" P 120.500 3.000
2FI "O5'" P O2P 108.200 3.000
2FI "O5'" P O1P 108.200 3.000
2FI "O5'" P O3P 108.200 3.000
2FI O2P P O1P 119.900 3.000
2FI O2P P O3P 119.900 3.000
2FI O1P P O3P 119.900 3.000
2FI "C4'" "O4'" "C1'" 111.800 3.000
2FI "O4'" "C1'" "H1'" 109.470 3.000
2FI "O4'" "C1'" N9 109.470 3.000
2FI "O4'" "C1'" "C2'" 109.470 3.000
2FI "H1'" "C1'" N9 109.470 3.000
2FI "H1'" "C1'" "C2'" 108.340 3.000
2FI N9 "C1'" "C2'" 109.470 3.000
2FI "C1'" N9 C4 126.000 3.000
2FI "C1'" N9 C8 126.000 3.000
2FI C4 N9 C8 108.000 3.000
2FI N9 C4 N3 132.000 3.000
2FI N9 C4 C5 108.000 3.000
2FI N3 C4 C5 120.000 3.000
2FI C4 N3 C2 120.000 3.000
2FI N3 C2 H2 120.000 3.000
2FI N3 C2 N1 120.000 3.000
2FI H2 C2 N1 120.000 3.000
2FI C2 N1 HN1 120.000 3.000
2FI C2 N1 C6 120.000 3.000
2FI HN1 N1 C6 120.000 3.000
2FI N9 C8 H8 126.000 3.000
2FI N9 C8 N7 108.000 3.000
2FI H8 C8 N7 126.000 3.000
2FI C8 N7 C5 108.000 3.000
2FI N7 C5 C6 132.000 3.000
2FI N7 C5 C4 108.000 3.000
2FI C6 C5 C4 120.000 3.000
2FI C5 C6 O6 120.000 3.000
2FI C5 C6 N1 120.000 3.000
2FI O6 C6 N1 120.000 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
2FI var_1 "F1'" "C2'" "C1'" "O4'" -90.000 20.000 3
2FI var_2 "F1'" "C2'" "C3'" "C4'" 120.000 20.000 3
2FI var_3 "C2'" "C3'" "O3'" "HO3'" 61.483 20.000 1
2FI var_4 "C2'" "C3'" "C4'" "O4'" -30.000 20.000 3
2FI var_5 "C3'" "C4'" "C5'" "O5'" -178.148 20.000 3
2FI var_6 "C4'" "C5'" "O5'" P -179.980 20.000 1
2FI var_7 "C5'" "O5'" P O3P 65.038 20.000 1
2FI var_8 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
2FI var_9 "C4'" "O4'" "C1'" N9 -150.000 20.000 1
2FI var_10 "O4'" "C1'" N9 C8 20.340 20.000 1
2FI CONST_1 "C1'" N9 C4 N3 0.000 0.000 0
2FI CONST_2 N9 C4 C5 N7 0.000 0.000 0
2FI CONST_3 N9 C4 N3 C2 180.000 0.000 0
2FI CONST_4 C4 N3 C2 N1 0.000 0.000 0
2FI CONST_5 N3 C2 N1 C6 0.000 0.000 0
2FI CONST_6 "C1'" N9 C8 N7 180.000 0.000 0
2FI CONST_7 N9 C8 N7 C5 0.000 0.000 0
2FI CONST_8 C8 N7 C5 C6 180.000 0.000 0
2FI CONST_9 N7 C5 C6 O6 0.000 0.000 0
2FI CONST_10 C5 C6 N1 C2 0.000 0.000 0
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
2FI chir_01 "C2'" "F1'" "C1'" "C3'" positiv
2FI chir_02 "C4'" "C5'" "O4'" "C3'" negativ
2FI chir_03 "C1'" N9 "C2'" "O4'" negativ
2FI chir_04 "C3'" "C2'" "C4'" "O3'" negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
2FI plan-1 C6 0.020
2FI plan-1 O6 0.020
2FI plan-1 N1 0.020
2FI plan-1 C5 0.020
2FI plan-1 C2 0.020
2FI plan-1 N3 0.020
2FI plan-1 HN1 0.020
2FI plan-1 H2 0.020
2FI plan-1 C4 0.020
2FI plan-1 N9 0.020
2FI plan-1 N7 0.020
2FI plan-1 C8 0.020
2FI plan-1 H8 0.020
2FI plan-1 "C1'" 0.020
# ------------------------------------------------------
|
