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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
7DA 7DA '7-DEAZA-2'-DEOXYADENOSINE-5'-MONOPHO' DNA 35 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_7DA
#
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
7DA OP3 O OP -0.666 0.000 0.000 0.000
7DA P P P 0.000 -0.446 1.293 0.646
7DA OP1 O OP -0.666 0.674 2.162 1.177
7DA OP2 O OP -0.666 -1.312 1.933 -0.417
7DA "O5'" O O2 0.000 -1.511 0.795 1.759
7DA "C5'" C CH2 0.000 -2.590 -0.023 1.343
7DA "H5'" H H 0.000 -2.207 -0.945 0.900
7DA "H5''" H H 0.000 -3.196 0.509 0.607
7DA "C4'" C CH1 0.000 -3.444 -0.359 2.558
7DA "H4'" H H 0.000 -2.828 -0.861 3.318
7DA "O4'" O O2 0.000 -3.966 0.876 3.092
7DA "C1'" C CH1 0.000 -5.400 0.861 2.971
7DA "H1'" H H 0.000 -5.830 0.582 3.944
7DA N9 N NR5 0.000 -5.883 2.190 2.614
7DA C8 C CR15 0.000 -5.209 3.087 1.819
7DA H8 H H 0.000 -4.242 2.926 1.359
7DA C7 C CR15 0.000 -5.976 4.228 1.709
7DA H7 H H 0.000 -5.721 5.120 1.150
7DA C5 C CR56 0.000 -7.160 4.021 2.461
7DA C4 C CR56 0.000 -7.074 2.748 3.010
7DA C6 C CR6 0.000 -8.311 4.751 2.754
7DA N6 N NH2 0.000 -8.488 6.049 2.241
7DA HN62 H H 0.000 -8.836 6.196 1.294
7DA HN61 H H 0.000 -8.271 6.870 2.806
7DA N1 N NRD6 0.000 -9.267 4.203 3.540
7DA C2 C CR16 0.000 -9.048 2.953 4.006
7DA H2 H H 0.000 -9.830 2.543 4.632
7DA N3 N NRD6 0.000 -7.986 2.149 3.796
7DA "C3'" C CH1 0.000 -4.645 -1.232 2.211
7DA H1 H H 0.000 -4.453 -1.854 1.325
7DA "C2'" C CH2 0.000 -5.743 -0.224 1.961
7DA "H2''" H H 0.000 -6.741 -0.615 2.169
7DA "H2'" H H 0.000 -5.721 0.196 0.953
7DA "O3'" O OH1 0.000 -5.006 -2.020 3.342
7DA "HO3'" H H 0.000 -5.016 -1.421 4.104
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
7DA OP3 n/a P START
7DA P OP3 "O5'" .
7DA OP1 P . .
7DA OP2 P . .
7DA "O5'" P "C5'" .
7DA "C5'" "O5'" "C4'" .
7DA "H5'" "C5'" . .
7DA "H5''" "C5'" . .
7DA "C4'" "C5'" "C3'" .
7DA "H4'" "C4'" . .
7DA "O4'" "C4'" "C1'" .
7DA "C1'" "O4'" N9 .
7DA "H1'" "C1'" . .
7DA N9 "C1'" C8 .
7DA C8 N9 C7 .
7DA H8 C8 . .
7DA C7 C8 C5 .
7DA H7 C7 . .
7DA C5 C7 C6 .
7DA C4 C5 . .
7DA C6 C5 N1 .
7DA N6 C6 HN61 .
7DA HN62 N6 . .
7DA HN61 N6 . .
7DA N1 C6 C2 .
7DA C2 N1 N3 .
7DA H2 C2 . .
7DA N3 C2 . .
7DA "C3'" "C4'" "O3'" .
7DA H1 "C3'" . .
7DA "C2'" "C3'" "H2'" .
7DA "H2''" "C2'" . .
7DA "H2'" "C2'" . .
7DA "O3'" "C3'" . END
7DA "HO3'" "O3'" . .
7DA N9 C4 . ADD
7DA C4 N3 . ADD
7DA "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
7DA OP1 P deloc 1.510 0.020
7DA OP2 P deloc 1.510 0.020
7DA "O5'" P single 1.610 0.020
7DA P OP3 deloc 1.510 0.020
7DA "C5'" "O5'" single 1.426 0.020
7DA N9 C4 single 1.337 0.020
7DA C8 N9 single 1.337 0.020
7DA N9 "C1'" single 1.485 0.020
7DA C4 N3 single 1.355 0.020
7DA C4 C5 double 1.490 0.020
7DA N3 C2 double 1.337 0.020
7DA C2 N1 single 1.337 0.020
7DA H2 C2 single 1.083 0.020
7DA N1 C6 double 1.350 0.020
7DA N6 C6 single 1.355 0.020
7DA C6 C5 single 1.490 0.020
7DA HN61 N6 single 1.010 0.020
7DA HN62 N6 single 1.010 0.020
7DA C5 C7 single 1.440 0.020
7DA C7 C8 double 1.380 0.020
7DA H7 C7 single 1.083 0.020
7DA H8 C8 single 1.083 0.020
7DA "C2'" "C1'" single 1.524 0.020
7DA "C2'" "C3'" single 1.524 0.020
7DA "H2'" "C2'" single 1.092 0.020
7DA "H2''" "C2'" single 1.092 0.020
7DA "C4'" "C5'" single 1.524 0.020
7DA "H5'" "C5'" single 1.092 0.020
7DA "H5''" "C5'" single 1.092 0.020
7DA "O4'" "C4'" single 1.426 0.020
7DA "C3'" "C4'" single 1.524 0.020
7DA "H4'" "C4'" single 1.099 0.020
7DA "C1'" "O4'" single 1.426 0.020
7DA "H1'" "C1'" single 1.099 0.020
7DA "O3'" "C3'" single 1.432 0.020
7DA H1 "C3'" single 1.099 0.020
7DA "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
7DA OP3 P OP1 119.900 3.000
7DA OP3 P OP2 119.900 3.000
7DA OP3 P "O5'" 108.200 3.000
7DA OP1 P OP2 119.900 3.000
7DA OP1 P "O5'" 108.200 3.000
7DA OP2 P "O5'" 108.200 3.000
7DA P "O5'" "C5'" 120.500 3.000
7DA "O5'" "C5'" "H5'" 109.470 3.000
7DA "O5'" "C5'" "H5''" 109.470 3.000
7DA "O5'" "C5'" "C4'" 109.470 3.000
7DA "H5'" "C5'" "H5''" 107.900 3.000
7DA "H5'" "C5'" "C4'" 109.470 3.000
7DA "H5''" "C5'" "C4'" 109.470 3.000
7DA "C5'" "C4'" "H4'" 108.340 3.000
7DA "C5'" "C4'" "O4'" 109.470 3.000
7DA "C5'" "C4'" "C3'" 111.000 3.000
7DA "H4'" "C4'" "O4'" 109.470 3.000
7DA "H4'" "C4'" "C3'" 108.340 3.000
7DA "O4'" "C4'" "C3'" 109.470 3.000
7DA "C4'" "O4'" "C1'" 111.800 3.000
7DA "O4'" "C1'" "H1'" 109.470 3.000
7DA "O4'" "C1'" N9 109.470 3.000
7DA "O4'" "C1'" "C2'" 109.470 3.000
7DA "H1'" "C1'" N9 109.470 3.000
7DA "H1'" "C1'" "C2'" 108.340 3.000
7DA N9 "C1'" "C2'" 109.470 3.000
7DA "C1'" N9 C8 126.000 3.000
7DA "C1'" N9 C4 126.000 3.000
7DA C8 N9 C4 108.000 3.000
7DA N9 C8 H8 126.000 3.000
7DA N9 C8 C7 108.000 3.000
7DA H8 C8 C7 126.000 3.000
7DA C8 C7 H7 126.000 3.000
7DA C8 C7 C5 108.000 3.000
7DA H7 C7 C5 108.000 3.000
7DA C7 C5 C4 120.000 3.000
7DA C7 C5 C6 132.000 3.000
7DA C4 C5 C6 120.000 3.000
7DA C5 C4 N9 108.000 3.000
7DA C5 C4 N3 120.000 3.000
7DA N9 C4 N3 132.000 3.000
7DA C5 C6 N6 120.000 3.000
7DA C5 C6 N1 120.000 3.000
7DA N6 C6 N1 120.000 3.000
7DA C6 N6 HN62 120.000 3.000
7DA C6 N6 HN61 120.000 3.000
7DA HN62 N6 HN61 120.000 3.000
7DA C6 N1 C2 120.000 3.000
7DA N1 C2 H2 120.000 3.000
7DA N1 C2 N3 120.000 3.000
7DA H2 C2 N3 120.000 3.000
7DA C2 N3 C4 120.000 3.000
7DA "C4'" "C3'" H1 108.340 3.000
7DA "C4'" "C3'" "C2'" 111.000 3.000
7DA "C4'" "C3'" "O3'" 109.470 3.000
7DA H1 "C3'" "C2'" 108.340 3.000
7DA H1 "C3'" "O3'" 109.470 3.000
7DA "C2'" "C3'" "O3'" 109.470 3.000
7DA "C3'" "C2'" "H2''" 109.470 3.000
7DA "C3'" "C2'" "H2'" 109.470 3.000
7DA "C3'" "C2'" "C1'" 111.000 3.000
7DA "H2''" "C2'" "H2'" 107.900 3.000
7DA "H2''" "C2'" "C1'" 109.470 3.000
7DA "H2'" "C2'" "C1'" 109.470 3.000
7DA "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
7DA var_1 OP3 P "O5'" "C5'" -54.180 20.000 1
7DA var_2 P "O5'" "C5'" "C4'" 179.954 20.000 1
7DA var_3 "O5'" "C5'" "C4'" "C3'" 179.546 20.000 3
7DA var_4 "C5'" "C4'" "O4'" "C1'" 120.000 20.000 1
7DA var_5 "C4'" "O4'" "C1'" N9 -150.000 20.000 1
7DA var_6 "O4'" "C1'" N9 C8 33.456 20.000 1
7DA CONST_1 "C1'" N9 C4 C5 180.000 0.000 0
7DA CONST_2 "C1'" N9 C8 C7 180.000 0.000 0
7DA CONST_3 N9 C8 C7 C5 0.000 0.000 0
7DA CONST_4 C8 C7 C5 C6 180.000 0.000 0
7DA CONST_5 C7 C5 C4 N9 0.000 0.000 0
7DA CONST_6 C5 C4 N3 C2 0.000 0.000 0
7DA CONST_7 C7 C5 C6 N1 180.000 0.000 0
7DA CONST_8 C5 C6 N6 HN61 -97.784 0.000 0
7DA CONST_9 C5 C6 N1 C2 0.000 0.000 0
7DA CONST_10 C6 N1 C2 N3 0.000 0.000 0
7DA CONST_11 N1 C2 N3 C4 0.000 0.000 0
7DA var_7 "C5'" "C4'" "C3'" "O3'" 150.000 20.000 3
7DA var_8 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
7DA var_9 "C3'" "C2'" "C1'" "O4'" 30.000 20.000 3
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
7DA chir_01 "C4'" "C5'" "O4'" "C3'" negativ
7DA chir_02 "C1'" N9 "C2'" "O4'" negativ
7DA chir_03 "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
7DA plan-1 N9 0.020
7DA plan-1 C4 0.020
7DA plan-1 C8 0.020
7DA plan-1 "C1'" 0.020
7DA plan-1 C7 0.020
7DA plan-1 N3 0.020
7DA plan-1 C5 0.020
7DA plan-1 C2 0.020
7DA plan-1 N1 0.020
7DA plan-1 C6 0.020
7DA plan-1 H2 0.020
7DA plan-1 N6 0.020
7DA plan-1 H7 0.020
7DA plan-1 H8 0.020
7DA plan-1 HN62 0.020
7DA plan-1 HN61 0.020
7DA plan-2 N6 0.020
7DA plan-2 C6 0.020
7DA plan-2 HN61 0.020
7DA plan-2 HN62 0.020
# ------------------------------------------------------
|
