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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
2DF 2DF 'N-(2-DEOXY-BETA-D-ERYTHO-PENTOFURANO' non-polymer 25 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2DF
#
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
2DF O2 O O 0.000 0.000 0.000 0.000
2DF C2 C C1 0.000 0.047 -0.336 1.176
2DF H2 H H 0.000 0.940 -0.853 1.487
2DF N1 N NH1 0.000 -0.907 -0.132 2.151
2DF H1 H H 0.000 -0.719 -0.474 3.083
2DF "C1'" C CH1 0.000 -2.156 0.541 1.913
2DF "H1'" H H 0.000 -2.038 1.265 1.095
2DF "O4'" O O2 0.000 -2.538 1.224 3.116
2DF "C2'" C CH2 0.000 -3.276 -0.428 1.582
2DF "H2'1" H H 0.000 -2.918 -1.349 1.116
2DF "H2'2" H H 0.000 -4.052 0.017 0.956
2DF "C3'" C CH1 0.000 -3.844 -0.739 2.948
2DF "H3'" H H 0.000 -3.221 -1.484 3.462
2DF "O3'" O OH1 0.000 -5.180 -1.189 2.861
2DF H3T H H 0.000 -5.731 -0.481 2.503
2DF "C4'" C CH1 0.000 -3.731 0.612 3.635
2DF "H4'" H H 0.000 -4.601 1.228 3.366
2DF "C5'" C CH2 0.000 -3.635 0.514 5.147
2DF "H5'1" H H 0.000 -2.756 -0.072 5.424
2DF "H5'2" H H 0.000 -4.531 0.032 5.543
2DF "O5'" O O2 0.000 -3.523 1.821 5.685
2DF P P P 0.000 -3.406 1.986 7.291
2DF O1P O OP -0.666 -3.290 3.413 7.781
2DF O2P O OP -0.666 -2.252 1.080 7.662
2DF O3P O OP -0.666 -4.617 1.233 7.797
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
2DF O2 n/a C2 START
2DF C2 O2 N1 .
2DF H2 C2 . .
2DF N1 C2 "C1'" .
2DF H1 N1 . .
2DF "C1'" N1 "C2'" .
2DF "H1'" "C1'" . .
2DF "O4'" "C1'" . .
2DF "C2'" "C1'" "C3'" .
2DF "H2'1" "C2'" . .
2DF "H2'2" "C2'" . .
2DF "C3'" "C2'" "C4'" .
2DF "H3'" "C3'" . .
2DF "O3'" "C3'" H3T .
2DF H3T "O3'" . .
2DF "C4'" "C3'" "C5'" .
2DF "H4'" "C4'" . .
2DF "C5'" "C4'" "O5'" .
2DF "H5'1" "C5'" . .
2DF "H5'2" "C5'" . .
2DF "O5'" "C5'" P .
2DF P "O5'" O3P .
2DF O1P P . .
2DF O2P P . .
2DF O3P P . END
2DF "C4'" "O4'" . 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
2DF O1P P deloc 1.510 0.020
2DF O2P P deloc 1.510 0.020
2DF O3P P deloc 1.510 0.020
2DF P "O5'" single 1.610 0.020
2DF "O5'" "C5'" single 1.426 0.020
2DF "C5'" "C4'" single 1.524 0.020
2DF "H5'1" "C5'" single 1.092 0.020
2DF "H5'2" "C5'" single 1.092 0.020
2DF "C4'" "O4'" single 1.426 0.020
2DF "C4'" "C3'" single 1.524 0.020
2DF "H4'" "C4'" single 1.099 0.020
2DF "O4'" "C1'" single 1.426 0.020
2DF "C1'" N1 single 1.450 0.020
2DF "C2'" "C1'" single 1.524 0.020
2DF "H1'" "C1'" single 1.099 0.020
2DF N1 C2 single 1.330 0.020
2DF H1 N1 single 1.010 0.020
2DF C2 O2 double 1.220 0.020
2DF H2 C2 single 1.077 0.020
2DF "C3'" "C2'" single 1.524 0.020
2DF "O3'" "C3'" single 1.432 0.020
2DF "H3'" "C3'" single 1.099 0.020
2DF "H2'1" "C2'" single 1.092 0.020
2DF "H2'2" "C2'" single 1.092 0.020
2DF H3T "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
2DF O2 C2 H2 123.000 3.000
2DF O2 C2 N1 120.000 3.000
2DF H2 C2 N1 120.000 3.000
2DF C2 N1 H1 120.000 3.000
2DF C2 N1 "C1'" 120.000 3.000
2DF H1 N1 "C1'" 118.500 3.000
2DF N1 "C1'" "H1'" 108.550 3.000
2DF N1 "C1'" "O4'" 109.500 3.000
2DF N1 "C1'" "C2'" 110.000 3.000
2DF "H1'" "C1'" "O4'" 109.470 3.000
2DF "H1'" "C1'" "C2'" 108.340 3.000
2DF "O4'" "C1'" "C2'" 109.470 3.000
2DF "C1'" "O4'" "C4'" 111.800 3.000
2DF "C1'" "C2'" "H2'1" 109.470 3.000
2DF "C1'" "C2'" "H2'2" 109.470 3.000
2DF "C1'" "C2'" "C3'" 111.000 3.000
2DF "H2'1" "C2'" "H2'2" 107.900 3.000
2DF "H2'1" "C2'" "C3'" 109.470 3.000
2DF "H2'2" "C2'" "C3'" 109.470 3.000
2DF "C2'" "C3'" "H3'" 108.340 3.000
2DF "C2'" "C3'" "O3'" 109.470 3.000
2DF "C2'" "C3'" "C4'" 111.000 3.000
2DF "H3'" "C3'" "O3'" 109.470 3.000
2DF "H3'" "C3'" "C4'" 108.340 3.000
2DF "O3'" "C3'" "C4'" 109.470 3.000
2DF "C3'" "O3'" H3T 109.470 3.000
2DF "C3'" "C4'" "H4'" 108.340 3.000
2DF "C3'" "C4'" "C5'" 111.000 3.000
2DF "C3'" "C4'" "O4'" 109.470 3.000
2DF "H4'" "C4'" "C5'" 108.340 3.000
2DF "H4'" "C4'" "O4'" 109.470 3.000
2DF "C5'" "C4'" "O4'" 109.470 3.000
2DF "C4'" "C5'" "H5'1" 109.470 3.000
2DF "C4'" "C5'" "H5'2" 109.470 3.000
2DF "C4'" "C5'" "O5'" 109.470 3.000
2DF "H5'1" "C5'" "H5'2" 107.900 3.000
2DF "H5'1" "C5'" "O5'" 109.470 3.000
2DF "H5'2" "C5'" "O5'" 109.470 3.000
2DF "C5'" "O5'" P 120.500 3.000
2DF "O5'" P O1P 108.200 3.000
2DF "O5'" P O2P 108.200 3.000
2DF "O5'" P O3P 108.200 3.000
2DF O1P P O2P 119.900 3.000
2DF O1P P O3P 119.900 3.000
2DF O2P P O3P 119.900 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
2DF var_1 O2 C2 N1 "C1'" -0.106 20.000 1
2DF var_2 C2 N1 "C1'" "C2'" 93.916 20.000 3
2DF var_3 N1 "C1'" "O4'" "C4'" -120.000 20.000 1
2DF var_4 N1 "C1'" "C2'" "C3'" 90.000 20.000 3
2DF var_5 "C1'" "C2'" "C3'" "C4'" 30.000 20.000 3
2DF var_6 "C2'" "C3'" "O3'" H3T -63.531 20.000 1
2DF var_7 "C2'" "C3'" "C4'" "C5'" -150.000 20.000 3
2DF var_8 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
2DF var_9 "C3'" "C4'" "C5'" "O5'" 179.514 20.000 3
2DF var_10 "C4'" "C5'" "O5'" P 179.986 20.000 1
2DF var_11 "C5'" "O5'" P O3P -54.195 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
2DF chir_01 "C4'" "C5'" "O4'" "C3'" negativ
2DF chir_02 "C1'" "O4'" N1 "C2'" negativ
2DF chir_03 "C3'" "C4'" "C2'" "O3'" positiv
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
2DF plan-1 N1 0.020
2DF plan-1 "C1'" 0.020
2DF plan-1 C2 0.020
2DF plan-1 H1 0.020
2DF plan-1 H2 0.020
2DF plan-2 C2 0.020
2DF plan-2 N1 0.020
2DF plan-2 O2 0.020
2DF plan-2 H2 0.020
2DF plan-2 H1 0.020
# ------------------------------------------------------
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