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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
HEU HEU '3-(2-HYDROXYETHYL)-2'-DEOXYURIDINE-5' DNA 38 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HEU
#
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
HEU OP3 O OP -0.666 0.000 0.000 0.000
HEU P P P 0.000 -0.468 -1.270 -0.677
HEU OP2 O OP -0.666 -1.291 -1.952 0.393
HEU OP1 O OP -0.666 0.632 -2.114 -1.283
HEU "O5'" O O2 0.000 -1.574 -0.731 -1.729
HEU "C5'" C CH2 0.000 -2.639 0.067 -1.240
HEU "H5'" H H 0.000 -2.239 0.970 -0.775
HEU "H5''" H H 0.000 -3.214 -0.497 -0.502
HEU "C4'" C CH1 0.000 -3.543 0.450 -2.404
HEU "H4'" H H 0.000 -2.959 0.977 -3.172
HEU "C3'" C CH1 0.000 -4.729 1.303 -1.979
HEU "H3'" H H 0.000 -4.481 1.925 -1.107
HEU "C2'" C CH2 0.000 -5.784 0.276 -1.637
HEU "H2'" H H 0.000 -6.800 0.644 -1.795
HEU "H2''" H H 0.000 -5.690 -0.105 -0.618
HEU "C1'" C CH1 0.000 -5.488 -0.840 -2.626
HEU "H1'" H H 0.000 -6.081 -0.679 -3.537
HEU "O4'" O O2 0.000 -4.094 -0.763 -2.954
HEU N1 N NR6 0.000 -5.781 -2.141 -2.099
HEU C6 C CR16 0.000 -4.822 -2.812 -1.359
HEU H6 H H 0.000 -3.868 -2.324 -1.202
HEU C5 C CR16 0.000 -5.001 -4.019 -0.828
HEU H5 H H 0.000 -4.207 -4.487 -0.260
HEU C4 C CR6 0.000 -6.288 -4.719 -1.019
HEU N3 N NR6 0.000 -7.235 -4.018 -1.778
HEU C7 C CH2 0.000 -8.520 -4.670 -2.011
HEU H71 H H 0.000 -8.380 -5.753 -2.029
HEU H72 H H 0.000 -8.926 -4.340 -2.970
HEU C8 C CH2 0.000 -9.485 -4.301 -0.899
HEU H81 H H 0.000 -10.455 -4.766 -1.089
HEU H82 H H 0.000 -9.603 -3.216 -0.865
HEU O9 O OH1 0.000 -8.972 -4.763 0.345
HEU H9 H H 0.000 -9.135 -4.098 1.026
HEU C2 C CR6 0.000 -7.047 -2.727 -2.341
HEU O2 O O 0.000 -7.925 -2.154 -2.994
HEU O4 O O 0.000 -6.443 -5.830 -0.516
HEU "O3'" O OH1 0.000 -5.171 2.101 -3.075
HEU "HO3'" H H 0.000 -5.204 3.024 -2.766
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
HEU OP3 n/a P START
HEU P OP3 "O5'" .
HEU OP2 P . .
HEU OP1 P . .
HEU "O5'" P "C5'" .
HEU "C5'" "O5'" "C4'" .
HEU "H5'" "C5'" . .
HEU "H5''" "C5'" . .
HEU "C4'" "C5'" "C3'" .
HEU "H4'" "C4'" . .
HEU "C3'" "C4'" "O3'" .
HEU "H3'" "C3'" . .
HEU "C2'" "C3'" "C1'" .
HEU "H2'" "C2'" . .
HEU "H2''" "C2'" . .
HEU "C1'" "C2'" N1 .
HEU "H1'" "C1'" . .
HEU "O4'" "C1'" . .
HEU N1 "C1'" C6 .
HEU C6 N1 C5 .
HEU H6 C6 . .
HEU C5 C6 C4 .
HEU H5 C5 . .
HEU C4 C5 O4 .
HEU N3 C4 C2 .
HEU C7 N3 C8 .
HEU H71 C7 . .
HEU H72 C7 . .
HEU C8 C7 O9 .
HEU H81 C8 . .
HEU H82 C8 . .
HEU O9 C8 H9 .
HEU H9 O9 . .
HEU C2 N3 O2 .
HEU O2 C2 . .
HEU O4 C4 . .
HEU "O3'" "C3'" . END
HEU "HO3'" "O3'" . .
HEU "C4'" "O4'" . ADD
HEU N1 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
HEU OP2 P deloc 1.510 0.020
HEU OP1 P deloc 1.510 0.020
HEU "O5'" P single 1.610 0.020
HEU P OP3 deloc 1.510 0.020
HEU "C5'" "O5'" single 1.426 0.020
HEU "C4'" "C5'" single 1.524 0.020
HEU "H5'" "C5'" single 1.092 0.020
HEU "H5''" "C5'" single 1.092 0.020
HEU "C4'" "O4'" single 1.426 0.020
HEU "C3'" "C4'" single 1.524 0.020
HEU "H4'" "C4'" single 1.099 0.020
HEU "O4'" "C1'" single 1.426 0.020
HEU N1 "C1'" single 1.465 0.020
HEU "C1'" "C2'" single 1.524 0.020
HEU "H1'" "C1'" single 1.099 0.020
HEU N1 C2 single 1.410 0.020
HEU C6 N1 single 1.337 0.020
HEU O2 C2 double 1.250 0.020
HEU C2 N3 single 1.410 0.020
HEU C7 N3 single 1.465 0.020
HEU N3 C4 single 1.410 0.020
HEU C8 C7 single 1.524 0.020
HEU H71 C7 single 1.092 0.020
HEU H72 C7 single 1.092 0.020
HEU O9 C8 single 1.432 0.020
HEU H81 C8 single 1.092 0.020
HEU H82 C8 single 1.092 0.020
HEU H9 O9 single 0.967 0.020
HEU O4 C4 double 1.250 0.020
HEU C4 C5 single 1.390 0.020
HEU C5 C6 double 1.390 0.020
HEU H5 C5 single 1.083 0.020
HEU H6 C6 single 1.083 0.020
HEU "C2'" "C3'" single 1.524 0.020
HEU "O3'" "C3'" single 1.432 0.020
HEU "H3'" "C3'" single 1.099 0.020
HEU "H2'" "C2'" single 1.092 0.020
HEU "H2''" "C2'" single 1.092 0.020
HEU "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
HEU OP3 P OP2 119.900 3.000
HEU OP3 P OP1 119.900 3.000
HEU OP3 P "O5'" 108.200 3.000
HEU OP2 P OP1 119.900 3.000
HEU OP2 P "O5'" 108.200 3.000
HEU OP1 P "O5'" 108.200 3.000
HEU P "O5'" "C5'" 120.500 3.000
HEU "O5'" "C5'" "H5'" 109.470 3.000
HEU "O5'" "C5'" "H5''" 109.470 3.000
HEU "O5'" "C5'" "C4'" 109.470 3.000
HEU "H5'" "C5'" "H5''" 107.900 3.000
HEU "H5'" "C5'" "C4'" 109.470 3.000
HEU "H5''" "C5'" "C4'" 109.470 3.000
HEU "C5'" "C4'" "H4'" 108.340 3.000
HEU "C5'" "C4'" "C3'" 111.000 3.000
HEU "C5'" "C4'" "O4'" 109.470 3.000
HEU "H4'" "C4'" "C3'" 108.340 3.000
HEU "H4'" "C4'" "O4'" 109.470 3.000
HEU "C3'" "C4'" "O4'" 109.470 3.000
HEU "C4'" "C3'" "H3'" 108.340 3.000
HEU "C4'" "C3'" "C2'" 111.000 3.000
HEU "C4'" "C3'" "O3'" 109.470 3.000
HEU "H3'" "C3'" "C2'" 108.340 3.000
HEU "H3'" "C3'" "O3'" 109.470 3.000
HEU "C2'" "C3'" "O3'" 109.470 3.000
HEU "C3'" "C2'" "H2'" 109.470 3.000
HEU "C3'" "C2'" "H2''" 109.470 3.000
HEU "C3'" "C2'" "C1'" 111.000 3.000
HEU "H2'" "C2'" "H2''" 107.900 3.000
HEU "H2'" "C2'" "C1'" 109.470 3.000
HEU "H2''" "C2'" "C1'" 109.470 3.000
HEU "C2'" "C1'" "H1'" 108.340 3.000
HEU "C2'" "C1'" "O4'" 109.470 3.000
HEU "C2'" "C1'" N1 109.470 3.000
HEU "H1'" "C1'" "O4'" 109.470 3.000
HEU "H1'" "C1'" N1 109.470 3.000
HEU "O4'" "C1'" N1 109.470 3.000
HEU "C1'" "O4'" "C4'" 111.800 3.000
HEU "C1'" N1 C6 120.000 3.000
HEU "C1'" N1 C2 120.000 3.000
HEU C6 N1 C2 120.000 3.000
HEU N1 C6 H6 120.000 3.000
HEU N1 C6 C5 120.000 3.000
HEU H6 C6 C5 120.000 3.000
HEU C6 C5 H5 120.000 3.000
HEU C6 C5 C4 120.000 3.000
HEU H5 C5 C4 120.000 3.000
HEU C5 C4 N3 120.000 3.000
HEU C5 C4 O4 120.000 3.000
HEU N3 C4 O4 120.000 3.000
HEU C4 N3 C7 120.000 3.000
HEU C4 N3 C2 120.000 3.000
HEU C7 N3 C2 120.000 3.000
HEU N3 C7 H71 109.470 3.000
HEU N3 C7 H72 109.470 3.000
HEU N3 C7 C8 109.470 3.000
HEU H71 C7 H72 107.900 3.000
HEU H71 C7 C8 109.470 3.000
HEU H72 C7 C8 109.470 3.000
HEU C7 C8 H81 109.470 3.000
HEU C7 C8 H82 109.470 3.000
HEU C7 C8 O9 109.470 3.000
HEU H81 C8 H82 107.900 3.000
HEU H81 C8 O9 109.470 3.000
HEU H82 C8 O9 109.470 3.000
HEU C8 O9 H9 109.470 3.000
HEU N3 C2 O2 120.000 3.000
HEU N3 C2 N1 120.000 3.000
HEU O2 C2 N1 120.000 3.000
HEU "C3'" "O3'" "HO3'" 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
HEU var_1 OP3 P "O5'" "C5'" -54.231 20.000 1
HEU var_2 P "O5'" "C5'" "C4'" 179.971 20.000 1
HEU var_3 "O5'" "C5'" "C4'" "C3'" 179.531 20.000 3
HEU var_4 "C5'" "C4'" "O4'" "C1'" 120.000 20.000 1
HEU var_5 "C5'" "C4'" "C3'" "O3'" 150.000 20.000 3
HEU var_6 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
HEU var_7 "C3'" "C2'" "C1'" N1 150.000 20.000 3
HEU var_8 "C2'" "C1'" "O4'" "C4'" 0.000 20.000 1
HEU var_9 "C2'" "C1'" N1 C6 -86.510 20.000 1
HEU CONST_1 "C1'" N1 C2 N3 180.000 0.000 0
HEU CONST_2 "C1'" N1 C6 C5 180.000 0.000 0
HEU CONST_3 N1 C6 C5 C4 0.000 0.000 0
HEU CONST_4 C6 C5 C4 O4 180.000 0.000 0
HEU CONST_5 C5 C4 N3 C2 0.000 0.000 0
HEU var_10 C4 N3 C7 C8 90.039 20.000 1
HEU var_11 N3 C7 C8 O9 -61.553 20.000 3
HEU var_12 C7 C8 O9 H9 139.937 20.000 1
HEU CONST_6 C4 N3 C2 O2 180.000 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
HEU chir_01 "C4'" "C5'" "O4'" "C3'" negativ
HEU chir_02 "C1'" "O4'" N1 "C2'" negativ
HEU 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
HEU plan-1 N1 0.020
HEU plan-1 "C1'" 0.020
HEU plan-1 C2 0.020
HEU plan-1 C6 0.020
HEU plan-1 N3 0.020
HEU plan-1 C4 0.020
HEU plan-1 C5 0.020
HEU plan-1 O2 0.020
HEU plan-1 C7 0.020
HEU plan-1 O4 0.020
HEU plan-1 H5 0.020
HEU plan-1 H6 0.020
# ------------------------------------------------------
|
