# 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 ICT . 'ISOCITRIC ACID ' non-polymer 21 13 . # data_comp_ICT # 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 ICT O5 O O 0.000 ICT C6 C C 0.000 ICT O6 O OH1 0.000 ICT HO6 H HOH1 0.000 ICT C3 C CH1 0.000 ICT H3 H HCH1 0.000 ICT C4 C CH2 0.000 ICT H41 H HCH2 0.000 ICT H42 H HCH2 0.000 ICT C5 C C 0.000 ICT O4 O OH1 0.000 ICT HO4 H HOH1 0.000 ICT O3 O O 0.000 ICT C2 C CH1 0.000 ICT H2 H HCH1 0.000 ICT O7 O OH1 0.000 ICT HO7 H HOH1 0.000 ICT C1 C C 0.000 ICT O1 O O 0.000 ICT O2 O OH1 0.000 ICT HO2 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 ICT O5 n/a C6 START ICT C6 O5 C3 . ICT O6 C6 HO6 . ICT HO6 O6 . . ICT C3 C6 C2 . ICT H3 C3 . . ICT C4 C3 C5 . ICT H41 C4 . . ICT H42 C4 . . ICT C5 C4 O3 . ICT O4 C5 HO4 . ICT HO4 O4 . . ICT O3 C5 . . ICT C2 C3 C1 . ICT H2 C2 . . ICT O7 C2 HO7 . ICT HO7 O7 . . ICT C1 C2 O2 . ICT O1 C1 . . ICT O2 C1 HO2 . ICT HO2 O2 . END 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 ICT C6 O5 coval 1.310 0.020 ICT O6 C6 coval 1.310 0.020 ICT HO6 O6 coval 0.980 0.020 ICT C3 C6 coval 1.500 0.020 ICT H3 C3 coval 1.090 0.020 ICT C4 C3 coval 1.524 0.020 ICT H41 C4 coval 1.090 0.020 ICT H42 C4 coval 1.090 0.020 ICT C5 C4 coval 1.510 0.020 ICT O4 C5 coval 1.310 0.020 ICT HO4 O4 coval 0.980 0.020 ICT O3 C5 coval 1.410 0.020 ICT C2 C3 coval 1.524 0.020 ICT H2 C2 coval 1.090 0.020 ICT O7 C2 coval 1.410 0.020 ICT HO7 O7 coval 0.980 0.020 ICT C1 C2 coval 1.500 0.020 ICT O1 C1 coval 1.410 0.020 ICT O2 C1 coval 1.310 0.020 ICT HO2 O2 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 ICT O5 C6 O6 119.000 3.000 ICT O5 C6 C3 120.500 3.000 ICT O6 C6 C3 120.000 3.000 ICT C6 O6 HO6 109.470 3.000 ICT C6 C3 H3 108.810 3.000 ICT C6 C3 C4 109.470 3.000 ICT C6 C3 C2 109.470 3.000 ICT H3 C3 C4 108.340 3.000 ICT H3 C3 C2 108.340 3.000 ICT C4 C3 C2 111.000 3.000 ICT C3 C4 H41 109.470 3.000 ICT C3 C4 H42 109.470 3.000 ICT C3 C4 C5 109.470 3.000 ICT H41 C4 H42 107.900 3.000 ICT H41 C4 C5 109.470 3.000 ICT H42 C4 C5 109.470 3.000 ICT C4 C5 O4 120.500 3.000 ICT C4 C5 O3 120.500 3.000 ICT O4 C5 O3 119.000 3.000 ICT C5 O4 HO4 109.470 3.000 ICT C3 C2 H2 108.340 3.000 ICT C3 C2 O7 109.470 3.000 ICT C3 C2 C1 109.470 3.000 ICT H2 C2 O7 109.470 3.000 ICT H2 C2 C1 108.810 3.000 ICT O7 C2 C1 109.470 3.000 ICT C2 O7 HO7 109.470 3.000 ICT C2 C1 O1 120.500 3.000 ICT C2 C1 O2 120.000 3.000 ICT O1 C1 O2 119.000 3.000 ICT C1 O2 HO2 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 ICT var_1 O5 C6 O6 HO6 0.000 20.000 1 ICT var_2 O5 C6 C3 C2 -91.622 20.000 3 ICT var_3 C6 C3 C4 C5 -163.602 20.000 3 ICT var_4 C3 C4 C5 O3 -142.061 20.000 3 ICT var_5 C4 C5 O4 HO4 0.000 20.000 1 ICT var_6 C6 C3 C2 C1 60.567 20.000 3 ICT var_7 C3 C2 O7 HO7 0.000 20.000 1 ICT var_8 C3 C2 C1 O2 -104.483 20.000 3 ICT var_9 C2 C1 O2 HO2 0.000 20.000 1 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 ICT plan-1 C1 0.020 ICT plan-1 O1 0.020 ICT plan-1 O2 0.020 ICT plan-1 C2 0.020 ICT plan-2 C5 0.020 ICT plan-2 C4 0.020 ICT plan-2 O3 0.020 ICT plan-2 O4 0.020 ICT plan-3 C6 0.020 ICT plan-3 C3 0.020 ICT plan-3 O5 0.020 ICT plan-3 O6 0.020