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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
DDX DDX '2',3'-DEHYDRO-2',3'-DIDEOXYRIBOFURAN' non-polymer 19 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DDX
#
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
DDX OP2 O OP -0.666 0.000 0.000 0.000
DDX P P P 0.000 -0.537 1.400 0.204
DDX OP3 O OP -0.666 0.354 1.960 1.291
DDX OP1 O OP -0.666 -0.628 2.246 -1.047
DDX "O5'" O O2 0.000 -1.941 1.165 0.975
DDX "C5'" C CH2 0.000 -1.941 0.381 2.156
DDX "H5'" H H 0.000 -1.292 0.841 2.904
DDX "H5''" H H 0.000 -1.581 -0.625 1.932
DDX "C4'" C CH1 0.000 -3.360 0.304 2.694
DDX "H4'" H H 0.000 -3.372 -0.262 3.636
DDX "C3'" C C1 0.000 -4.314 -0.303 1.730
DDX "H3'" H H 0.000 -4.210 -1.279 1.288
DDX "C2'" C C1 0.000 -5.315 0.541 1.494
DDX "H2'" H H 0.000 -6.147 0.346 0.837
DDX "C1'" C CH1 0.000 -5.116 1.791 2.269
DDX "H1'" H H 0.000 -5.074 2.645 1.578
DDX "O4'" O O2 0.000 -3.841 1.645 2.923
DDX "O1'" O OH1 0.000 -6.162 1.998 3.207
DDX "HO1'" H H 0.000 -6.211 2.937 3.430
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
DDX OP2 n/a P START
DDX P OP2 "O5'" .
DDX OP3 P . .
DDX OP1 P . .
DDX "O5'" P "C5'" .
DDX "C5'" "O5'" "C4'" .
DDX "H5'" "C5'" . .
DDX "H5''" "C5'" . .
DDX "C4'" "C5'" "C3'" .
DDX "H4'" "C4'" . .
DDX "C3'" "C4'" "C2'" .
DDX "H3'" "C3'" . .
DDX "C2'" "C3'" "C1'" .
DDX "H2'" "C2'" . .
DDX "C1'" "C2'" "O1'" .
DDX "H1'" "C1'" . .
DDX "O4'" "C1'" . .
DDX "O1'" "C1'" "HO1'" .
DDX "HO1'" "O1'" . END
DDX "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
DDX OP1 P deloc 1.510 0.020
DDX P OP2 deloc 1.510 0.020
DDX OP3 P deloc 1.510 0.020
DDX "O5'" P single 1.610 0.020
DDX "C5'" "O5'" single 1.426 0.020
DDX "C4'" "C5'" single 1.524 0.020
DDX "H5'" "C5'" single 1.092 0.020
DDX "H5''" "C5'" single 1.092 0.020
DDX "C4'" "O4'" single 1.426 0.020
DDX "C3'" "C4'" single 1.510 0.020
DDX "H4'" "C4'" single 1.099 0.020
DDX "O4'" "C1'" single 1.426 0.020
DDX "C1'" "C2'" single 1.510 0.020
DDX "O1'" "C1'" single 1.432 0.020
DDX "H1'" "C1'" single 1.099 0.020
DDX "C2'" "C3'" double 1.330 0.020
DDX "H3'" "C3'" single 1.077 0.020
DDX "H2'" "C2'" single 1.077 0.020
DDX "HO1'" "O1'" 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
DDX OP2 P OP3 119.900 3.000
DDX OP2 P OP1 119.900 3.000
DDX OP2 P "O5'" 108.200 3.000
DDX OP3 P OP1 119.900 3.000
DDX OP3 P "O5'" 108.200 3.000
DDX OP1 P "O5'" 108.200 3.000
DDX P "O5'" "C5'" 120.500 3.000
DDX "O5'" "C5'" "H5'" 109.470 3.000
DDX "O5'" "C5'" "H5''" 109.470 3.000
DDX "O5'" "C5'" "C4'" 109.470 3.000
DDX "H5'" "C5'" "H5''" 107.900 3.000
DDX "H5'" "C5'" "C4'" 109.470 3.000
DDX "H5''" "C5'" "C4'" 109.470 3.000
DDX "C5'" "C4'" "H4'" 108.340 3.000
DDX "C5'" "C4'" "C3'" 109.470 3.000
DDX "C5'" "C4'" "O4'" 109.470 3.000
DDX "H4'" "C4'" "C3'" 108.810 3.000
DDX "H4'" "C4'" "O4'" 109.470 3.000
DDX "C3'" "C4'" "O4'" 109.500 3.000
DDX "C4'" "C3'" "H3'" 120.000 3.000
DDX "C4'" "C3'" "C2'" 120.000 3.000
DDX "H3'" "C3'" "C2'" 120.000 3.000
DDX "C3'" "C2'" "H2'" 120.000 3.000
DDX "C3'" "C2'" "C1'" 120.000 3.000
DDX "H2'" "C2'" "C1'" 120.000 3.000
DDX "C2'" "C1'" "H1'" 108.810 3.000
DDX "C2'" "C1'" "O4'" 109.500 3.000
DDX "C2'" "C1'" "O1'" 109.470 3.000
DDX "H1'" "C1'" "O4'" 109.470 3.000
DDX "H1'" "C1'" "O1'" 109.470 3.000
DDX "O4'" "C1'" "O1'" 109.470 3.000
DDX "C1'" "O4'" "C4'" 111.800 3.000
DDX "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
DDX var_1 OP2 P "O5'" "C5'" 53.115 20.000 1
DDX var_2 P "O5'" "C5'" "C4'" 179.991 20.000 1
DDX var_3 "O5'" "C5'" "C4'" "C3'" 59.588 20.000 3
DDX var_4 "C5'" "C4'" "O4'" "C1'" 120.000 20.000 1
DDX var_5 "C5'" "C4'" "C3'" "C2'" -120.000 20.000 1
DDX var_6 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 1
DDX var_7 "C3'" "C2'" "C1'" "O1'" -120.000 20.000 1
DDX var_8 "C2'" "C1'" "O4'" "C4'" 0.000 20.000 1
DDX var_9 "C2'" "C1'" "O1'" "HO1'" -157.438 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
DDX chir_01 "C4'" "C5'" "O4'" "C3'" negativ
DDX chir_02 "C1'" "O4'" "C2'" "O1'" 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
DDX plan-1 "C3'" 0.020
DDX plan-1 "C4'" 0.020
DDX plan-1 "C2'" 0.020
DDX plan-1 "H3'" 0.020
DDX plan-1 "H2'" 0.020
DDX plan-2 "C2'" 0.020
DDX plan-2 "C1'" 0.020
DDX plan-2 "C3'" 0.020
DDX plan-2 "H2'" 0.020
DDX plan-2 "H3'" 0.020
# ------------------------------------------------------
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