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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
DN DN '. ' DNA 21 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DN
#
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
DN OP3 O OP -0.666 0.000 0.000 0.000
DN P P P 0.000 -1.189 0.550 0.756
DN OP1 O OP -0.666 -1.232 -0.060 2.140
DN OP2 O OP -0.666 -1.062 2.053 0.871
DN "O5'" O O2 0.000 -2.543 0.184 -0.034
DN "C5'" C CH2 0.000 -3.846 0.474 0.478
DN "H5'" H H 0.000 -3.946 1.551 0.628
DN "H5''" H H 0.000 -3.984 -0.039 1.431
DN "C4'" C CH1 0.000 -4.904 -0.003 -0.519
DN "H4'" H H 0.000 -4.710 0.436 -1.508
DN "C3'" C CH1 0.000 -6.309 0.409 -0.030
DN "H3'" H H 0.000 -6.311 0.578 1.056
DN "C2'" C CH2 0.000 -7.164 -0.834 -0.399
DN "H2'" H H 0.000 -7.498 -0.840 -1.439
DN "H2'2" H H 0.000 -8.022 -0.984 0.259
DN "C1'" C CH2 0.000 -6.137 -1.973 -0.178
DN "H1'2" H H 0.000 -6.379 -2.854 -0.776
DN "H1'" H H 0.000 -6.072 -2.256 0.875
DN "O4'" O O2 0.000 -4.877 -1.432 -0.609
DN "O3'" O OH1 0.000 -6.770 1.569 -0.725
DN "HO3'" H H 0.000 -7.649 1.867 -0.454
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
DN OP3 n/a P START
DN P OP3 "O5'" .
DN OP1 P . .
DN OP2 P . .
DN "O5'" P "C5'" .
DN "C5'" "O5'" "C4'" .
DN "H5'" "C5'" . .
DN "H5''" "C5'" . .
DN "C4'" "C5'" "C3'" .
DN "H4'" "C4'" . .
DN "C3'" "C4'" "O3'" .
DN "H3'" "C3'" . .
DN "C2'" "C3'" "C1'" .
DN "H2'" "C2'" . .
DN "H2'2" "C2'" . .
DN "C1'" "C2'" "O4'" .
DN "H1'2" "C1'" . .
DN "H1'" "C1'" . .
DN "O4'" "C1'" . .
DN "O3'" "C3'" . END
DN "HO3'" "O3'" . .
DN "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
DN P OP3 deloc 1.510 0.020
DN OP1 P deloc 1.510 0.020
DN OP2 P deloc 1.510 0.020
DN "O5'" P single 1.610 0.020
DN "C5'" "O5'" single 1.426 0.020
DN "C4'" "C5'" single 1.524 0.020
DN "H5'" "C5'" single 1.092 0.020
DN "H5''" "C5'" single 1.092 0.020
DN "C4'" "O4'" single 1.426 0.020
DN "C3'" "C4'" single 1.524 0.020
DN "H4'" "C4'" single 1.099 0.020
DN "O4'" "C1'" single 1.426 0.020
DN "O3'" "C3'" single 1.432 0.020
DN "C2'" "C3'" single 1.524 0.020
DN "H3'" "C3'" single 1.099 0.020
DN "HO3'" "O3'" single 0.967 0.020
DN "H2'2" "C2'" single 1.092 0.020
DN "C1'" "C2'" single 1.524 0.020
DN "H2'" "C2'" single 1.092 0.020
DN "H1'" "C1'" single 1.092 0.020
DN "H1'2" "C1'" single 1.092 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
DN OP3 P OP1 119.900 3.000
DN OP3 P OP2 119.900 3.000
DN OP3 P "O5'" 108.200 3.000
DN OP1 P OP2 119.900 3.000
DN OP1 P "O5'" 108.200 3.000
DN OP2 P "O5'" 108.200 3.000
DN P "O5'" "C5'" 120.500 3.000
DN "O5'" "C5'" "H5'" 109.470 3.000
DN "O5'" "C5'" "H5''" 109.470 3.000
DN "O5'" "C5'" "C4'" 109.470 3.000
DN "H5'" "C5'" "H5''" 107.900 3.000
DN "H5'" "C5'" "C4'" 109.470 3.000
DN "H5''" "C5'" "C4'" 109.470 3.000
DN "C5'" "C4'" "H4'" 108.340 3.000
DN "C5'" "C4'" "C3'" 111.000 3.000
DN "C5'" "C4'" "O4'" 109.470 3.000
DN "H4'" "C4'" "C3'" 108.340 3.000
DN "H4'" "C4'" "O4'" 109.470 3.000
DN "C3'" "C4'" "O4'" 109.470 3.000
DN "C4'" "C3'" "H3'" 108.340 3.000
DN "C4'" "C3'" "C2'" 111.000 3.000
DN "C4'" "C3'" "O3'" 109.470 3.000
DN "H3'" "C3'" "C2'" 108.340 3.000
DN "H3'" "C3'" "O3'" 109.470 3.000
DN "C2'" "C3'" "O3'" 109.470 3.000
DN "C3'" "C2'" "H2'" 109.470 3.000
DN "C3'" "C2'" "H2'2" 109.470 3.000
DN "C3'" "C2'" "C1'" 111.000 3.000
DN "H2'" "C2'" "H2'2" 107.900 3.000
DN "H2'" "C2'" "C1'" 109.470 3.000
DN "H2'2" "C2'" "C1'" 109.470 3.000
DN "C2'" "C1'" "H1'2" 109.470 3.000
DN "C2'" "C1'" "H1'" 109.470 3.000
DN "C2'" "C1'" "O4'" 109.470 3.000
DN "H1'2" "C1'" "H1'" 107.900 3.000
DN "H1'2" "C1'" "O4'" 109.470 3.000
DN "H1'" "C1'" "O4'" 109.470 3.000
DN "C1'" "O4'" "C4'" 111.800 3.000
DN "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
DN var_1 OP3 P "O5'" "C5'" 175.002 20.000 1
DN var_2 P "O5'" "C5'" "C4'" -179.981 20.000 1
DN var_3 "O5'" "C5'" "C4'" "C3'" -175.370 20.000 3
DN var_4 "C5'" "C4'" "O4'" "C1'" 120.000 20.000 1
DN var_5 "C5'" "C4'" "C3'" "O3'" 90.000 20.000 3
DN var_6 "C4'" "C3'" "C2'" "C1'" 30.000 20.000 3
DN var_7 "C3'" "C2'" "C1'" "O4'" -30.000 20.000 3
DN var_8 "C2'" "C1'" "O4'" "C4'" 30.000 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
DN chir_01 "C4'" "C5'" "O4'" "C3'" negativ
DN chir_02 "C3'" "C4'" "O3'" "C2'" negativ
# ------------------------------------------------------
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