# 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 EQP . '(4-ACETAMIDO-2,4-DIDEOXY-D-GLYCERO-A' non-polymer 40 21 . # data_comp_EQP # 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 EQP O10 O O 0.000 EQP C10 C C 0.000 EQP C11 C CH3 0.000 EQP H113 H HCH3 0.000 EQP H112 H HCH3 0.000 EQP H111 H HCH3 0.000 EQP N5 N NH1 0.000 EQP HN5 H HNH1 0.000 EQP C5 C CH1 0.000 EQP H5 H HCH1 0.000 EQP C4 C CH1 0.000 EQP H4 H HCH1 0.000 EQP O4 O OH1 0.000 EQP HO4 H HOH1 0.000 EQP C3 C CH2 0.000 EQP H31 H HCH2 0.000 EQP H32 H HCH2 0.000 EQP C2 C CH1 0.000 EQP H2 H HCH1 0.000 EQP P1 P P 0.000 EQP O3P O OH1 0.000 EQP HOP3 H HOH1 0.000 EQP O2P O OP 0.000 EQP O1P O OP 0.000 EQP C6 C CH1 0.000 EQP H6 H HCH1 0.000 EQP O6 O O2 0.000 EQP C7 C CH1 0.000 EQP H7 H HCH1 0.000 EQP O7 O OH1 0.000 EQP HO7 H HOH1 0.000 EQP C8 C CH1 0.000 EQP H8 H HCH1 0.000 EQP O8 O OH1 0.000 EQP HO8 H HOH1 0.000 EQP C9 C CH2 0.000 EQP H91 H HCH2 0.000 EQP H92 H HCH2 0.000 EQP O9 O OH1 0.000 EQP HO9 H HOH1 0.000 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 EQP O10 n/a C10 START EQP C10 O10 N5 . EQP C11 C10 H111 . EQP H113 C11 . . EQP H112 C11 . . EQP H111 C11 . . EQP N5 C10 C5 . EQP HN5 N5 . . EQP C5 N5 C6 . EQP H5 C5 . . EQP C4 C5 C3 . EQP H4 C4 . . EQP O4 C4 HO4 . EQP HO4 O4 . . EQP C3 C4 C2 . EQP H31 C3 . . EQP H32 C3 . . EQP C2 C3 P1 . EQP H2 C2 . . EQP P1 C2 O1P . EQP O3P P1 HOP3 . EQP HOP3 O3P . . EQP O2P P1 . . EQP O1P P1 . . EQP C6 C5 C7 . EQP H6 C6 . . EQP O6 C6 . . EQP C7 C6 C8 . EQP H7 C7 . . EQP O7 C7 HO7 . EQP HO7 O7 . . EQP C8 C7 C9 . EQP H8 C8 . . EQP O8 C8 HO8 . EQP HO8 O8 . . EQP C9 C8 O9 . EQP H91 C9 . . EQP H92 C9 . . EQP O9 C9 HO9 . EQP HO9 O9 . END EQP C2 O6 . 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 EQP C10 O10 coval 1.240 0.020 EQP C11 C10 coval 1.500 0.020 EQP H113 C11 coval 1.090 0.020 EQP H112 C11 coval 1.090 0.020 EQP H111 C11 coval 1.090 0.020 EQP N5 C10 coval 1.330 0.020 EQP HN5 N5 coval 1.010 0.020 EQP C5 N5 coval 1.450 0.020 EQP H5 C5 coval 1.090 0.020 EQP C4 C5 coval 1.524 0.020 EQP H4 C4 coval 1.090 0.020 EQP O4 C4 coval 1.410 0.020 EQP HO4 O4 coval 0.980 0.020 EQP C3 C4 coval 1.524 0.020 EQP H31 C3 coval 1.090 0.020 EQP H32 C3 coval 1.090 0.020 EQP C2 C3 coval 1.524 0.020 EQP C2 O6 coval 1.410 0.020 EQP H2 C2 coval 1.090 0.020 EQP P1 C2 coval 1.565 0.020 EQP O3P P1 coval 1.540 0.020 EQP HOP3 O3P coval 0.980 0.020 EQP O2P P1 coval 1.480 0.020 EQP O1P P1 coval 1.480 0.020 EQP C6 C5 coval 1.524 0.020 EQP H6 C6 coval 1.090 0.020 EQP O6 C6 coval 1.410 0.020 EQP C7 C6 coval 1.524 0.020 EQP H7 C7 coval 1.090 0.020 EQP O7 C7 coval 1.410 0.020 EQP HO7 O7 coval 0.980 0.020 EQP C8 C7 coval 1.524 0.020 EQP H8 C8 coval 1.090 0.020 EQP O8 C8 coval 1.410 0.020 EQP HO8 O8 coval 0.980 0.020 EQP C9 C8 coval 1.524 0.020 EQP H91 C9 coval 1.090 0.020 EQP H92 C9 coval 1.090 0.020 EQP O9 C9 coval 1.410 0.020 EQP HO9 O9 coval 0.980 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 EQP O10 C10 C11 123.000 3.000 EQP O10 C10 N5 123.000 3.000 EQP C11 C10 N5 116.500 3.000 EQP C10 C11 H113 109.470 3.000 EQP C10 C11 H112 109.470 3.000 EQP C10 C11 H111 109.470 3.000 EQP H113 C11 H112 109.470 3.000 EQP H113 C11 H111 109.470 3.000 EQP H112 C11 H111 109.470 3.000 EQP C10 N5 HN5 120.000 3.000 EQP C10 N5 C5 121.500 3.000 EQP HN5 N5 C5 118.500 3.000 EQP N5 C5 H5 108.550 3.000 EQP N5 C5 C4 110.000 3.000 EQP N5 C5 C6 110.000 3.000 EQP H5 C5 C4 108.340 3.000 EQP H5 C5 C6 108.340 3.000 EQP C4 C5 C6 111.000 3.000 EQP C5 C4 H4 108.340 3.000 EQP C5 C4 O4 109.470 3.000 EQP C5 C4 C3 111.000 3.000 EQP H4 C4 O4 109.470 3.000 EQP H4 C4 C3 108.340 3.000 EQP O4 C4 C3 109.470 3.000 EQP C4 O4 HO4 109.470 3.000 EQP C4 C3 H31 109.470 3.000 EQP C4 C3 H32 109.470 3.000 EQP C4 C3 C2 111.000 3.000 EQP H31 C3 H32 107.900 3.000 EQP H31 C3 C2 109.470 3.000 EQP H32 C3 C2 109.470 3.000 EQP C3 C2 H2 108.340 3.000 EQP C3 C2 P1 109.500 3.000 EQP C3 C2 O6 109.470 3.000 EQP H2 C2 P1 109.500 3.000 EQP H2 C2 O6 109.470 3.000 EQP P1 C2 O6 109.500 3.000 EQP C2 P1 O3P 109.500 3.000 EQP C2 P1 O2P 109.500 3.000 EQP C2 P1 O1P 109.500 3.000 EQP O3P P1 O2P 109.500 3.000 EQP O3P P1 O1P 109.500 3.000 EQP O2P P1 O1P 119.900 3.000 EQP P1 O3P HOP3 120.000 3.000 EQP C5 C6 H6 108.340 3.000 EQP C5 C6 O6 109.470 3.000 EQP C5 C6 C7 111.000 3.000 EQP H6 C6 O6 109.470 3.000 EQP H6 C6 C7 108.340 3.000 EQP O6 C6 C7 109.470 3.000 EQP C6 O6 C2 111.800 3.000 EQP C6 C7 H7 108.340 3.000 EQP C6 C7 O7 109.470 3.000 EQP C6 C7 C8 111.000 3.000 EQP H7 C7 O7 109.470 3.000 EQP H7 C7 C8 108.340 3.000 EQP O7 C7 C8 109.470 3.000 EQP C7 O7 HO7 109.470 3.000 EQP C7 C8 H8 108.340 3.000 EQP C7 C8 O8 109.470 3.000 EQP C7 C8 C9 111.000 3.000 EQP H8 C8 O8 109.470 3.000 EQP H8 C8 C9 108.340 3.000 EQP O8 C8 C9 109.470 3.000 EQP C8 O8 HO8 109.470 3.000 EQP C8 C9 H91 109.470 3.000 EQP C8 C9 H92 109.470 3.000 EQP C8 C9 O9 109.470 3.000 EQP H91 C9 H92 107.900 3.000 EQP H91 C9 O9 109.470 3.000 EQP H92 C9 O9 109.470 3.000 EQP C9 O9 HO9 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 EQP var_1 O10 C10 C11 H111 0.000 20.000 1 EQP CONST_1 O10 C10 N5 C5 0.000 0.000 0 EQP var_2 C10 N5 C5 C6 88.343 20.000 3 EQP var_3 N5 C5 C4 C3 -178.097 20.000 3 EQP var_4 C5 C4 O4 HO4 0.000 20.000 1 EQP var_5 C5 C4 C3 C2 56.347 20.000 3 EQP var_6 C4 C3 C2 P1 175.763 20.000 3 EQP var_7 C4 C3 C2 O6 -57.964 20.000 3 EQP var_8 C3 C2 P1 O1P -34.380 20.000 1 EQP var_9 C2 P1 O3P HOP3 0.000 20.000 1 EQP var_10 N5 C5 C6 C7 -58.436 20.000 3 EQP var_11 C5 C6 O6 C2 -64.463 20.000 1 EQP var_12 C5 C6 C7 C8 -178.975 20.000 3 EQP var_13 C6 C7 O7 HO7 0.000 20.000 1 EQP var_14 C6 C7 C8 C9 -178.778 20.000 3 EQP var_15 C7 C8 O8 HO8 0.000 20.000 1 EQP var_16 C7 C8 C9 O9 59.111 20.000 3 EQP var_17 C8 C9 O9 HO9 0.000 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 EQP chir_01 C2 P1 C3 O6 positiv EQP chir_02 C4 C3 C5 O4 negativ EQP chir_03 C5 C4 C6 N5 positiv EQP chir_04 C6 C5 C7 O6 positiv EQP chir_05 C7 C6 C8 O7 negativ EQP chir_06 C8 C7 C9 O8 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 EQP plan-1 C10 0.020 EQP plan-1 C11 0.020 EQP plan-1 N5 0.020 EQP plan-1 O10 0.020