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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
AAB AAB '2-DEOXY-5-PHOSPHORIBOSE GROUP ' furanose 22 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AAB
#
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
AAB O3P O OP -0.666 0.000 0.000 0.000
AAB P P P 0.000 -0.538 0.030 1.414
AAB O1P O OP -0.666 0.387 -0.749 2.322
AAB O2P O OP -0.666 -0.622 1.464 1.891
AAB "O5'" O O2 0.000 -2.005 -0.631 1.445
AAB "C5'" C CH2 0.000 -2.828 0.145 0.574
AAB "H5'1" H H 0.000 -2.411 0.121 -0.435
AAB "H5'2" H H 0.000 -2.859 1.177 0.929
AAB "C4'" C CH1 0.000 -4.243 -0.434 0.558
AAB "H4'" H H 0.000 -4.224 -1.489 0.251
AAB "C3'" C CH1 0.000 -5.159 0.389 -0.382
AAB "H3'" H H 0.000 -4.925 1.460 -0.317
AAB "O3'" O OH1 0.000 -5.057 -0.073 -1.730
AAB "HO3'" H H 0.000 -5.703 0.391 -2.279
AAB "C2'" C CH2 0.000 -6.565 0.096 0.198
AAB "H2'1" H H 0.000 -7.078 -0.697 -0.351
AAB "H2'2" H H 0.000 -7.194 0.989 0.217
AAB "C1'" C CH1 0.000 -6.289 -0.370 1.639
AAB "H1'" H H 0.000 -6.630 -1.407 1.768
AAB "O4'" O O2 0.000 -4.869 -0.293 1.852
AAB "O1'" O OH1 0.000 -6.966 0.483 2.563
AAB "HO1'" H H 0.000 -6.784 0.188 3.466
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
AAB O3P n/a P START
AAB P O3P "O5'" .
AAB O1P P . .
AAB O2P P . .
AAB "O5'" P "C5'" .
AAB "C5'" "O5'" "C4'" .
AAB "H5'1" "C5'" . .
AAB "H5'2" "C5'" . .
AAB "C4'" "C5'" "C3'" .
AAB "H4'" "C4'" . .
AAB "C3'" "C4'" "C2'" .
AAB "H3'" "C3'" . .
AAB "O3'" "C3'" "HO3'" .
AAB "HO3'" "O3'" . .
AAB "C2'" "C3'" "C1'" .
AAB "H2'1" "C2'" . .
AAB "H2'2" "C2'" . .
AAB "C1'" "C2'" "O1'" .
AAB "H1'" "C1'" . .
AAB "O4'" "C1'" . .
AAB "O1'" "C1'" "HO1'" .
AAB "HO1'" "O1'" . END
AAB "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
AAB O1P P deloc 1.510 0.020
AAB O2P P deloc 1.510 0.020
AAB P O3P deloc 1.510 0.020
AAB "O5'" P single 1.610 0.020
AAB "C5'" "O5'" single 1.426 0.020
AAB "C4'" "C5'" single 1.524 0.020
AAB "H5'1" "C5'" single 1.092 0.020
AAB "H5'2" "C5'" single 1.092 0.020
AAB "C4'" "O4'" single 1.426 0.020
AAB "C3'" "C4'" single 1.524 0.020
AAB "H4'" "C4'" single 1.099 0.020
AAB "O4'" "C1'" single 1.426 0.020
AAB "O1'" "C1'" single 1.432 0.020
AAB "C1'" "C2'" single 1.524 0.020
AAB "H1'" "C1'" single 1.099 0.020
AAB "HO1'" "O1'" single 0.967 0.020
AAB "C2'" "C3'" single 1.524 0.020
AAB "H2'1" "C2'" single 1.092 0.020
AAB "H2'2" "C2'" single 1.092 0.020
AAB "O3'" "C3'" single 1.432 0.020
AAB "H3'" "C3'" single 1.099 0.020
AAB "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
AAB O3P P O1P 119.900 3.000
AAB O3P P O2P 119.900 3.000
AAB O3P P "O5'" 108.200 3.000
AAB O1P P O2P 119.900 3.000
AAB O1P P "O5'" 108.200 3.000
AAB O2P P "O5'" 108.200 3.000
AAB P "O5'" "C5'" 120.500 3.000
AAB "O5'" "C5'" "H5'1" 109.470 3.000
AAB "O5'" "C5'" "H5'2" 109.470 3.000
AAB "O5'" "C5'" "C4'" 109.470 3.000
AAB "H5'1" "C5'" "H5'2" 107.900 3.000
AAB "H5'1" "C5'" "C4'" 109.470 3.000
AAB "H5'2" "C5'" "C4'" 109.470 3.000
AAB "C5'" "C4'" "H4'" 108.340 3.000
AAB "C5'" "C4'" "C3'" 111.000 3.000
AAB "C5'" "C4'" "O4'" 109.470 3.000
AAB "H4'" "C4'" "C3'" 108.340 3.000
AAB "H4'" "C4'" "O4'" 109.470 3.000
AAB "C3'" "C4'" "O4'" 109.470 3.000
AAB "C4'" "C3'" "H3'" 108.340 3.000
AAB "C4'" "C3'" "O3'" 109.470 3.000
AAB "C4'" "C3'" "C2'" 111.000 3.000
AAB "H3'" "C3'" "O3'" 109.470 3.000
AAB "H3'" "C3'" "C2'" 108.340 3.000
AAB "O3'" "C3'" "C2'" 109.470 3.000
AAB "C3'" "O3'" "HO3'" 109.470 3.000
AAB "C3'" "C2'" "H2'1" 109.470 3.000
AAB "C3'" "C2'" "H2'2" 109.470 3.000
AAB "C3'" "C2'" "C1'" 111.000 3.000
AAB "H2'1" "C2'" "H2'2" 107.900 3.000
AAB "H2'1" "C2'" "C1'" 109.470 3.000
AAB "H2'2" "C2'" "C1'" 109.470 3.000
AAB "C2'" "C1'" "H1'" 108.340 3.000
AAB "C2'" "C1'" "O4'" 109.470 3.000
AAB "C2'" "C1'" "O1'" 109.470 3.000
AAB "H1'" "C1'" "O4'" 109.470 3.000
AAB "H1'" "C1'" "O1'" 109.470 3.000
AAB "O4'" "C1'" "O1'" 109.470 3.000
AAB "C1'" "O4'" "C4'" 111.800 3.000
AAB "C1'" "O1'" "HO1'" 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
AAB var_1 O3P P "O5'" "C5'" -59.989 20.000 1
AAB var_2 P "O5'" "C5'" "C4'" 179.967 20.000 1
AAB var_3 "O5'" "C5'" "C4'" "C3'" -179.948 20.000 3
AAB var_4 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
AAB var_5 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
AAB var_6 "C4'" "C3'" "O3'" "HO3'" 174.174 20.000 1
AAB var_7 "C4'" "C3'" "C2'" "C1'" 30.000 20.000 3
AAB var_8 "C3'" "C2'" "C1'" "O1'" 120.000 20.000 3
AAB var_9 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
AAB var_10 "C2'" "C1'" "O1'" "HO1'" -179.691 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
AAB chir_01 "C4'" "C5'" "O4'" "C3'" negativ
AAB chir_02 "C1'" "O4'" "O1'" "C2'" negativ
AAB chir_03 "C3'" "C4'" "C2'" "O3'" positiv
# ------------------------------------------------------
|
