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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
ASU ASU '4'-THIO-2'4'-DIDEOXYRIBOFURANOSE-5'-' DNA 22 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ASU
#
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
ASU OP3 O OP -0.666 0.000 0.000 0.000
ASU P P P 0.000 -0.578 -0.001 1.398
ASU OP1 O OP -0.666 -0.692 1.423 1.897
ASU OP2 O OP -0.666 0.330 -0.787 2.319
ASU "O5'" O O2 0.000 -2.037 -0.679 1.375
ASU "C5'" C CH2 0.000 -2.844 0.103 0.495
ASU "H5'" H H 0.000 -2.399 0.103 -0.502
ASU "H5''" H H 0.000 -2.898 1.128 0.868
ASU "C4'" C CH1 0.000 -4.251 -0.491 0.427
ASU "H4'" H H 0.000 -4.214 -1.543 0.111
ASU "C3'" C CH1 0.000 -5.152 0.335 -0.522
ASU "H3'" H H 0.000 -4.785 1.371 -0.562
ASU "C2'" C CH2 0.000 -6.601 0.327 -0.007
ASU "H2'" H H 0.000 -7.049 -0.656 -0.163
ASU "H2''" H H 0.000 -7.190 1.082 -0.533
ASU "C1'" C CH1 0.000 -6.577 0.653 1.513
ASU "H1'" H H 0.000 -6.421 1.727 1.687
ASU "S4'" S S2 0.000 -5.111 -0.327 2.045
ASU "O1'" O OH1 0.000 -7.767 0.193 2.157
ASU "HO'1" H H 0.000 -7.701 0.355 3.108
ASU "O3'" O OH1 0.000 -5.110 -0.234 -1.831
ASU "HO'3" H H 0.000 -5.658 0.325 -2.398
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
ASU OP3 n/a P START
ASU P OP3 "O5'" .
ASU OP1 P . .
ASU OP2 P . .
ASU "O5'" P "C5'" .
ASU "C5'" "O5'" "C4'" .
ASU "H5'" "C5'" . .
ASU "H5''" "C5'" . .
ASU "C4'" "C5'" "C3'" .
ASU "H4'" "C4'" . .
ASU "C3'" "C4'" "O3'" .
ASU "H3'" "C3'" . .
ASU "C2'" "C3'" "C1'" .
ASU "H2'" "C2'" . .
ASU "H2''" "C2'" . .
ASU "C1'" "C2'" "O1'" .
ASU "H1'" "C1'" . .
ASU "S4'" "C1'" . .
ASU "O1'" "C1'" "HO'1" .
ASU "HO'1" "O1'" . .
ASU "O3'" "C3'" . END
ASU "HO'3" "O3'" . .
ASU "S4'" "C4'" . 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
ASU OP1 P deloc 1.510 0.020
ASU OP2 P deloc 1.510 0.020
ASU P OP3 deloc 1.510 0.020
ASU "O5'" P single 1.610 0.020
ASU "C5'" "O5'" single 1.426 0.020
ASU "S4'" "C4'" single 1.765 0.020
ASU "S4'" "C1'" single 1.765 0.020
ASU "O1'" "C1'" single 1.432 0.020
ASU "HO'1" "O1'" single 0.967 0.020
ASU "C1'" "C2'" single 1.524 0.020
ASU "C2'" "C3'" single 1.524 0.020
ASU "H2'" "C2'" single 1.092 0.020
ASU "H2''" "C2'" single 1.092 0.020
ASU "C4'" "C5'" single 1.524 0.020
ASU "H5'" "C5'" single 1.092 0.020
ASU "H5''" "C5'" single 1.092 0.020
ASU "C3'" "C4'" single 1.524 0.020
ASU "H4'" "C4'" single 1.099 0.020
ASU "H1'" "C1'" single 1.099 0.020
ASU "O3'" "C3'" single 1.432 0.020
ASU "H3'" "C3'" single 1.099 0.020
ASU "HO'3" "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
ASU OP3 P OP1 119.900 3.000
ASU OP3 P OP2 119.900 3.000
ASU OP3 P "O5'" 108.200 3.000
ASU OP1 P OP2 119.900 3.000
ASU OP1 P "O5'" 108.200 3.000
ASU OP2 P "O5'" 108.200 3.000
ASU P "O5'" "C5'" 120.500 3.000
ASU "O5'" "C5'" "H5'" 109.470 3.000
ASU "O5'" "C5'" "H5''" 109.470 3.000
ASU "O5'" "C5'" "C4'" 109.470 3.000
ASU "H5'" "C5'" "H5''" 107.900 3.000
ASU "H5'" "C5'" "C4'" 109.470 3.000
ASU "H5''" "C5'" "C4'" 109.470 3.000
ASU "C5'" "C4'" "H4'" 108.340 3.000
ASU "C5'" "C4'" "C3'" 111.000 3.000
ASU "C5'" "C4'" "S4'" 109.500 3.000
ASU "H4'" "C4'" "C3'" 108.340 3.000
ASU "H4'" "C4'" "S4'" 109.500 3.000
ASU "C3'" "C4'" "S4'" 109.500 3.000
ASU "C4'" "C3'" "H3'" 108.340 3.000
ASU "C4'" "C3'" "C2'" 111.000 3.000
ASU "C4'" "C3'" "O3'" 109.470 3.000
ASU "H3'" "C3'" "C2'" 108.340 3.000
ASU "H3'" "C3'" "O3'" 109.470 3.000
ASU "C2'" "C3'" "O3'" 109.470 3.000
ASU "C3'" "C2'" "H2'" 109.470 3.000
ASU "C3'" "C2'" "H2''" 109.470 3.000
ASU "C3'" "C2'" "C1'" 111.000 3.000
ASU "H2'" "C2'" "H2''" 107.900 3.000
ASU "H2'" "C2'" "C1'" 109.470 3.000
ASU "H2''" "C2'" "C1'" 109.470 3.000
ASU "C2'" "C1'" "H1'" 108.340 3.000
ASU "C2'" "C1'" "S4'" 109.500 3.000
ASU "C2'" "C1'" "O1'" 109.470 3.000
ASU "H1'" "C1'" "S4'" 109.500 3.000
ASU "H1'" "C1'" "O1'" 109.470 3.000
ASU "S4'" "C1'" "O1'" 109.500 3.000
ASU "C1'" "S4'" "C4'" 99.546 3.000
ASU "C1'" "O1'" "HO'1" 109.470 3.000
ASU "C3'" "O3'" "HO'3" 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
ASU var_1 OP3 P "O5'" "C5'" -60.008 20.000 1
ASU var_2 P "O5'" "C5'" "C4'" 179.980 20.000 1
ASU var_3 "O5'" "C5'" "C4'" "C3'" -179.939 20.000 3
ASU var_4 "C5'" "C4'" "C3'" "O3'" 90.000 20.000 3
ASU var_5 "C4'" "C3'" "C2'" "C1'" 60.000 20.000 3
ASU var_6 "C3'" "C2'" "C1'" "O1'" -150.000 20.000 3
ASU var_7 "C2'" "C1'" "S4'" "C4'" 30.000 20.000 1
ASU var_8 "C1'" "S4'" "C4'" "C5'" 120.000 20.000 1
ASU var_9 "C2'" "C1'" "O1'" "HO'1" 176.274 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
ASU chir_01 "C4'" "S4'" "C5'" "C3'" positiv
ASU chir_02 "C1'" "S4'" "O1'" "C2'" positiv
ASU chir_03 "C3'" "C2'" "C4'" "O3'" negativ
# ------------------------------------------------------
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