# 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 PTL . 'PENTANAL ' non-polymer 16 6 . # data_comp_PTL # 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 PTL O1 O O 0.000 PTL C1 C C1 0.000 PTL H1 H HC1 0.000 PTL C2 C CH2 0.000 PTL H21 H HCH2 0.000 PTL H22 H HCH2 0.000 PTL C3 C CH2 0.000 PTL H31 H HCH2 0.000 PTL H32 H HCH2 0.000 PTL C4 C CH2 0.000 PTL H41 H HCH2 0.000 PTL H42 H HCH2 0.000 PTL C5 C CH3 0.000 PTL H53 H HCH3 0.000 PTL H52 H HCH3 0.000 PTL H51 H HCH3 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 PTL O1 n/a C1 START PTL C1 O1 C2 . PTL H1 C1 . . PTL C2 C1 C3 . PTL H21 C2 . . PTL H22 C2 . . PTL C3 C2 C4 . PTL H31 C3 . . PTL H32 C3 . . PTL C4 C3 C5 . PTL H41 C4 . . PTL H42 C4 . . PTL C5 C4 H51 . PTL H53 C5 . . PTL H52 C5 . . PTL H51 C5 . 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 PTL C1 O1 coval 1.230 0.020 PTL H1 C1 coval 1.090 0.020 PTL C2 C1 coval 1.510 0.020 PTL H21 C2 coval 1.090 0.020 PTL H22 C2 coval 1.090 0.020 PTL C3 C2 coval 1.524 0.020 PTL H31 C3 coval 1.090 0.020 PTL H32 C3 coval 1.090 0.020 PTL C4 C3 coval 1.524 0.020 PTL H41 C4 coval 1.090 0.020 PTL H42 C4 coval 1.090 0.020 PTL C5 C4 coval 1.524 0.020 PTL H53 C5 coval 1.090 0.020 PTL H52 C5 coval 1.090 0.020 PTL H51 C5 coval 1.090 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 PTL O1 C1 H1 123.000 3.000 PTL O1 C1 C2 120.500 3.000 PTL H1 C1 C2 120.000 3.000 PTL C1 C2 H21 109.470 3.000 PTL C1 C2 H22 109.470 3.000 PTL C1 C2 C3 109.470 3.000 PTL H21 C2 H22 107.900 3.000 PTL H21 C2 C3 109.470 3.000 PTL H22 C2 C3 109.470 3.000 PTL C2 C3 H31 109.470 3.000 PTL C2 C3 H32 109.470 3.000 PTL C2 C3 C4 111.000 3.000 PTL H31 C3 H32 107.900 3.000 PTL H31 C3 C4 109.470 3.000 PTL H32 C3 C4 109.470 3.000 PTL C3 C4 H41 109.470 3.000 PTL C3 C4 H42 109.470 3.000 PTL C3 C4 C5 111.000 3.000 PTL H41 C4 H42 107.900 3.000 PTL H41 C4 C5 109.470 3.000 PTL H42 C4 C5 109.470 3.000 PTL C4 C5 H53 109.470 3.000 PTL C4 C5 H52 109.470 3.000 PTL C4 C5 H51 109.470 3.000 PTL H53 C5 H52 109.470 3.000 PTL H53 C5 H51 109.470 3.000 PTL H52 C5 H51 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 PTL var_1 O1 C1 C2 C3 -55.866 20.000 1 PTL var_2 C1 C2 C3 C4 -57.738 20.000 3 PTL var_3 C2 C3 C4 C5 168.891 20.000 3 PTL var_4 C3 C4 C5 H51 0.000 20.000 1