# 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 PLM . 'PALMITIC ACID ' non-polymer 50 18 . # data_comp_PLM # 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 PLM O2 O O 0.000 PLM C1 C C 0.000 PLM O1 O OH1 0.000 PLM HO1 H HOH1 0.000 PLM C2 C CH2 0.000 PLM H21 H HCH2 0.000 PLM H22 H HCH2 0.000 PLM C3 C CH2 0.000 PLM H31 H HCH2 0.000 PLM H32 H HCH2 0.000 PLM C4 C CH2 0.000 PLM H41 H HCH2 0.000 PLM H42 H HCH2 0.000 PLM C5 C CH2 0.000 PLM H51 H HCH2 0.000 PLM H52 H HCH2 0.000 PLM C6 C CH2 0.000 PLM H61 H HCH2 0.000 PLM H62 H HCH2 0.000 PLM C7 C CH2 0.000 PLM H71 H HCH2 0.000 PLM H72 H HCH2 0.000 PLM C8 C CH2 0.000 PLM H81 H HCH2 0.000 PLM H82 H HCH2 0.000 PLM C9 C CH2 0.000 PLM H91 H HCH2 0.000 PLM H92 H HCH2 0.000 PLM C10 C CH2 0.000 PLM H101 H HCH2 0.000 PLM H102 H HCH2 0.000 PLM C11 C CH2 0.000 PLM H111 H HCH2 0.000 PLM H112 H HCH2 0.000 PLM C12 C CH2 0.000 PLM H121 H HCH2 0.000 PLM H122 H HCH2 0.000 PLM C13 C CH2 0.000 PLM H131 H HCH2 0.000 PLM H132 H HCH2 0.000 PLM C14 C CH2 0.000 PLM H141 H HCH2 0.000 PLM H142 H HCH2 0.000 PLM C15 C CH2 0.000 PLM H151 H HCH2 0.000 PLM H152 H HCH2 0.000 PLM C16 C CH3 0.000 PLM H163 H HCH3 0.000 PLM H162 H HCH3 0.000 PLM H161 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 PLM O2 n/a C1 START PLM C1 O2 C2 . PLM O1 C1 HO1 . PLM HO1 O1 . . PLM C2 C1 C3 . PLM H21 C2 . . PLM H22 C2 . . PLM C3 C2 C4 . PLM H31 C3 . . PLM H32 C3 . . PLM C4 C3 C5 . PLM H41 C4 . . PLM H42 C4 . . PLM C5 C4 C6 . PLM H51 C5 . . PLM H52 C5 . . PLM C6 C5 C7 . PLM H61 C6 . . PLM H62 C6 . . PLM C7 C6 C8 . PLM H71 C7 . . PLM H72 C7 . . PLM C8 C7 C9 . PLM H81 C8 . . PLM H82 C8 . . PLM C9 C8 C10 . PLM H91 C9 . . PLM H92 C9 . . PLM C10 C9 C11 . PLM H101 C10 . . PLM H102 C10 . . PLM C11 C10 C12 . PLM H111 C11 . . PLM H112 C11 . . PLM C12 C11 C13 . PLM H121 C12 . . PLM H122 C12 . . PLM C13 C12 C14 . PLM H131 C13 . . PLM H132 C13 . . PLM C14 C13 C15 . PLM H141 C14 . . PLM H142 C14 . . PLM C15 C14 C16 . PLM H151 C15 . . PLM H152 C15 . . PLM C16 C15 H161 . PLM H163 C16 . . PLM H162 C16 . . PLM H161 C16 . 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 PLM C1 O2 coval 1.310 0.020 PLM O1 C1 coval 1.310 0.020 PLM HO1 O1 coval 0.980 0.020 PLM C2 C1 coval 1.510 0.020 PLM H21 C2 coval 1.090 0.020 PLM H22 C2 coval 1.090 0.020 PLM C3 C2 coval 1.524 0.020 PLM H31 C3 coval 1.090 0.020 PLM H32 C3 coval 1.090 0.020 PLM C4 C3 coval 1.524 0.020 PLM H41 C4 coval 1.090 0.020 PLM H42 C4 coval 1.090 0.020 PLM C5 C4 coval 1.524 0.020 PLM H51 C5 coval 1.090 0.020 PLM H52 C5 coval 1.090 0.020 PLM C6 C5 coval 1.524 0.020 PLM H61 C6 coval 1.090 0.020 PLM H62 C6 coval 1.090 0.020 PLM C7 C6 coval 1.524 0.020 PLM H71 C7 coval 1.090 0.020 PLM H72 C7 coval 1.090 0.020 PLM C8 C7 coval 1.524 0.020 PLM H81 C8 coval 1.090 0.020 PLM H82 C8 coval 1.090 0.020 PLM C9 C8 coval 1.524 0.020 PLM H91 C9 coval 1.090 0.020 PLM H92 C9 coval 1.090 0.020 PLM C10 C9 coval 1.524 0.020 PLM H101 C10 coval 1.090 0.020 PLM H102 C10 coval 1.090 0.020 PLM C11 C10 coval 1.524 0.020 PLM H111 C11 coval 1.090 0.020 PLM H112 C11 coval 1.090 0.020 PLM C12 C11 coval 1.524 0.020 PLM H121 C12 coval 1.090 0.020 PLM H122 C12 coval 1.090 0.020 PLM C13 C12 coval 1.524 0.020 PLM H131 C13 coval 1.090 0.020 PLM H132 C13 coval 1.090 0.020 PLM C14 C13 coval 1.524 0.020 PLM H141 C14 coval 1.090 0.020 PLM H142 C14 coval 1.090 0.020 PLM C15 C14 coval 1.524 0.020 PLM H151 C15 coval 1.090 0.020 PLM H152 C15 coval 1.090 0.020 PLM C16 C15 coval 1.524 0.020 PLM H163 C16 coval 1.090 0.020 PLM H162 C16 coval 1.090 0.020 PLM H161 C16 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 PLM O2 C1 O1 119.000 3.000 PLM O2 C1 C2 120.500 3.000 PLM O1 C1 C2 120.500 3.000 PLM C1 O1 HO1 109.470 3.000 PLM C1 C2 H21 109.470 3.000 PLM C1 C2 H22 109.470 3.000 PLM C1 C2 C3 109.470 3.000 PLM H21 C2 H22 107.900 3.000 PLM H21 C2 C3 109.470 3.000 PLM H22 C2 C3 109.470 3.000 PLM C2 C3 H31 109.470 3.000 PLM C2 C3 H32 109.470 3.000 PLM C2 C3 C4 111.000 3.000 PLM H31 C3 H32 107.900 3.000 PLM H31 C3 C4 109.470 3.000 PLM H32 C3 C4 109.470 3.000 PLM C3 C4 H41 109.470 3.000 PLM C3 C4 H42 109.470 3.000 PLM C3 C4 C5 111.000 3.000 PLM H41 C4 H42 107.900 3.000 PLM H41 C4 C5 109.470 3.000 PLM H42 C4 C5 109.470 3.000 PLM C4 C5 H51 109.470 3.000 PLM C4 C5 H52 109.470 3.000 PLM C4 C5 C6 111.000 3.000 PLM H51 C5 H52 107.900 3.000 PLM H51 C5 C6 109.470 3.000 PLM H52 C5 C6 109.470 3.000 PLM C5 C6 H61 109.470 3.000 PLM C5 C6 H62 109.470 3.000 PLM C5 C6 C7 111.000 3.000 PLM H61 C6 H62 107.900 3.000 PLM H61 C6 C7 109.470 3.000 PLM H62 C6 C7 109.470 3.000 PLM C6 C7 H71 109.470 3.000 PLM C6 C7 H72 109.470 3.000 PLM C6 C7 C8 111.000 3.000 PLM H71 C7 H72 107.900 3.000 PLM H71 C7 C8 109.470 3.000 PLM H72 C7 C8 109.470 3.000 PLM C7 C8 H81 109.470 3.000 PLM C7 C8 H82 109.470 3.000 PLM C7 C8 C9 111.000 3.000 PLM H81 C8 H82 107.900 3.000 PLM H81 C8 C9 109.470 3.000 PLM H82 C8 C9 109.470 3.000 PLM C8 C9 H91 109.470 3.000 PLM C8 C9 H92 109.470 3.000 PLM C8 C9 C10 111.000 3.000 PLM H91 C9 H92 107.900 3.000 PLM H91 C9 C10 109.470 3.000 PLM H92 C9 C10 109.470 3.000 PLM C9 C10 H101 109.470 3.000 PLM C9 C10 H102 109.470 3.000 PLM C9 C10 C11 111.000 3.000 PLM H101 C10 H102 107.900 3.000 PLM H101 C10 C11 109.470 3.000 PLM H102 C10 C11 109.470 3.000 PLM C10 C11 H111 109.470 3.000 PLM C10 C11 H112 109.470 3.000 PLM C10 C11 C12 111.000 3.000 PLM H111 C11 H112 107.900 3.000 PLM H111 C11 C12 109.470 3.000 PLM H112 C11 C12 109.470 3.000 PLM C11 C12 H121 109.470 3.000 PLM C11 C12 H122 109.470 3.000 PLM C11 C12 C13 111.000 3.000 PLM H121 C12 H122 107.900 3.000 PLM H121 C12 C13 109.470 3.000 PLM H122 C12 C13 109.470 3.000 PLM C12 C13 H131 109.470 3.000 PLM C12 C13 H132 109.470 3.000 PLM C12 C13 C14 111.000 3.000 PLM H131 C13 H132 107.900 3.000 PLM H131 C13 C14 109.470 3.000 PLM H132 C13 C14 109.470 3.000 PLM C13 C14 H141 109.470 3.000 PLM C13 C14 H142 109.470 3.000 PLM C13 C14 C15 111.000 3.000 PLM H141 C14 H142 107.900 3.000 PLM H141 C14 C15 109.470 3.000 PLM H142 C14 C15 109.470 3.000 PLM C14 C15 H151 109.470 3.000 PLM C14 C15 H152 109.470 3.000 PLM C14 C15 C16 111.000 3.000 PLM H151 C15 H152 107.900 3.000 PLM H151 C15 C16 109.470 3.000 PLM H152 C15 C16 109.470 3.000 PLM C15 C16 H163 109.470 3.000 PLM C15 C16 H162 109.470 3.000 PLM C15 C16 H161 109.470 3.000 PLM H163 C16 H162 109.470 3.000 PLM H163 C16 H161 109.470 3.000 PLM H162 C16 H161 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 PLM var_1 O2 C1 O1 HO1 0.000 20.000 1 PLM var_2 O2 C1 C2 C3 125.308 20.000 3 PLM var_3 C1 C2 C3 C4 -86.123 20.000 3 PLM var_4 C2 C3 C4 C5 158.287 20.000 3 PLM var_5 C3 C4 C5 C6 132.696 20.000 3 PLM var_6 C4 C5 C6 C7 47.309 20.000 3 PLM var_7 C5 C6 C7 C8 168.527 20.000 3 PLM var_8 C6 C7 C8 C9 174.740 20.000 3 PLM var_9 C7 C8 C9 C10 -174.930 20.000 3 PLM var_10 C8 C9 C10 C11 -178.457 20.000 3 PLM var_11 C9 C10 C11 C12 -67.895 20.000 3 PLM var_12 C10 C11 C12 C13 -142.481 20.000 3 PLM var_13 C11 C12 C13 C14 -167.660 20.000 3 PLM var_14 C12 C13 C14 C15 -120.490 20.000 3 PLM var_15 C13 C14 C15 C16 -147.930 20.000 3 PLM var_16 C14 C15 C16 H161 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 PLM plan-1 C1 0.020 PLM plan-1 O1 0.020 PLM plan-1 O2 0.020 PLM plan-1 C2 0.020