# 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 MYR . 'MYRISTIC ACID ' non-polymer 44 16 . # data_comp_MYR # 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 MYR O1 O O 0.000 MYR C1 C C 0.000 MYR O2 O OH1 0.000 MYR HO2 H HOH1 0.000 MYR C2 C CH2 0.000 MYR H21 H HCH2 0.000 MYR H22 H HCH2 0.000 MYR C3 C CH2 0.000 MYR H31 H HCH2 0.000 MYR H32 H HCH2 0.000 MYR C4 C CH2 0.000 MYR H41 H HCH2 0.000 MYR H42 H HCH2 0.000 MYR C5 C CH2 0.000 MYR H51 H HCH2 0.000 MYR H52 H HCH2 0.000 MYR C6 C CH2 0.000 MYR H61 H HCH2 0.000 MYR H62 H HCH2 0.000 MYR C7 C CH2 0.000 MYR H71 H HCH2 0.000 MYR H72 H HCH2 0.000 MYR C8 C CH2 0.000 MYR H81 H HCH2 0.000 MYR H82 H HCH2 0.000 MYR C9 C CH2 0.000 MYR H91 H HCH2 0.000 MYR H92 H HCH2 0.000 MYR C10 C CH2 0.000 MYR H101 H HCH2 0.000 MYR H102 H HCH2 0.000 MYR C11 C CH2 0.000 MYR H111 H HCH2 0.000 MYR H112 H HCH2 0.000 MYR C12 C CH2 0.000 MYR H121 H HCH2 0.000 MYR H122 H HCH2 0.000 MYR C13 C CH2 0.000 MYR H131 H HCH2 0.000 MYR H132 H HCH2 0.000 MYR C14 C CH3 0.000 MYR H143 H HCH3 0.000 MYR H142 H HCH3 0.000 MYR H141 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 MYR O1 n/a C1 START MYR C1 O1 C2 . MYR O2 C1 HO2 . MYR HO2 O2 . . MYR C2 C1 C3 . MYR H21 C2 . . MYR H22 C2 . . MYR C3 C2 C4 . MYR H31 C3 . . MYR H32 C3 . . MYR C4 C3 C5 . MYR H41 C4 . . MYR H42 C4 . . MYR C5 C4 C6 . MYR H51 C5 . . MYR H52 C5 . . MYR C6 C5 C7 . MYR H61 C6 . . MYR H62 C6 . . MYR C7 C6 C8 . MYR H71 C7 . . MYR H72 C7 . . MYR C8 C7 C9 . MYR H81 C8 . . MYR H82 C8 . . MYR C9 C8 C10 . MYR H91 C9 . . MYR H92 C9 . . MYR C10 C9 C11 . MYR H101 C10 . . MYR H102 C10 . . MYR C11 C10 C12 . MYR H111 C11 . . MYR H112 C11 . . MYR C12 C11 C13 . MYR H121 C12 . . MYR H122 C12 . . MYR C13 C12 C14 . MYR H131 C13 . . MYR H132 C13 . . MYR C14 C13 H141 . MYR H143 C14 . . MYR H142 C14 . . MYR H141 C14 . 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 MYR C1 O1 coval 1.410 0.020 MYR O2 C1 coval 1.310 0.020 MYR HO2 O2 coval 0.980 0.020 MYR C2 C1 coval 1.510 0.020 MYR H21 C2 coval 1.090 0.020 MYR H22 C2 coval 1.090 0.020 MYR C3 C2 coval 1.524 0.020 MYR H31 C3 coval 1.090 0.020 MYR H32 C3 coval 1.090 0.020 MYR C4 C3 coval 1.524 0.020 MYR H41 C4 coval 1.090 0.020 MYR H42 C4 coval 1.090 0.020 MYR C5 C4 coval 1.524 0.020 MYR H51 C5 coval 1.090 0.020 MYR H52 C5 coval 1.090 0.020 MYR C6 C5 coval 1.524 0.020 MYR H61 C6 coval 1.090 0.020 MYR H62 C6 coval 1.090 0.020 MYR C7 C6 coval 1.524 0.020 MYR H71 C7 coval 1.090 0.020 MYR H72 C7 coval 1.090 0.020 MYR C8 C7 coval 1.524 0.020 MYR H81 C8 coval 1.090 0.020 MYR H82 C8 coval 1.090 0.020 MYR C9 C8 coval 1.524 0.020 MYR H91 C9 coval 1.090 0.020 MYR H92 C9 coval 1.090 0.020 MYR C10 C9 coval 1.524 0.020 MYR H101 C10 coval 1.090 0.020 MYR H102 C10 coval 1.090 0.020 MYR C11 C10 coval 1.524 0.020 MYR H111 C11 coval 1.090 0.020 MYR H112 C11 coval 1.090 0.020 MYR C12 C11 coval 1.524 0.020 MYR H121 C12 coval 1.090 0.020 MYR H122 C12 coval 1.090 0.020 MYR C13 C12 coval 1.524 0.020 MYR H131 C13 coval 1.090 0.020 MYR H132 C13 coval 1.090 0.020 MYR C14 C13 coval 1.524 0.020 MYR H143 C14 coval 1.090 0.020 MYR H142 C14 coval 1.090 0.020 MYR H141 C14 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 MYR O1 C1 O2 119.000 3.000 MYR O1 C1 C2 120.500 3.000 MYR O2 C1 C2 120.500 3.000 MYR C1 O2 HO2 109.470 3.000 MYR C1 C2 H21 109.470 3.000 MYR C1 C2 H22 109.470 3.000 MYR C1 C2 C3 109.470 3.000 MYR H21 C2 H22 107.900 3.000 MYR H21 C2 C3 109.470 3.000 MYR H22 C2 C3 109.470 3.000 MYR C2 C3 H31 109.470 3.000 MYR C2 C3 H32 109.470 3.000 MYR C2 C3 C4 111.000 3.000 MYR H31 C3 H32 107.900 3.000 MYR H31 C3 C4 109.470 3.000 MYR H32 C3 C4 109.470 3.000 MYR C3 C4 H41 109.470 3.000 MYR C3 C4 H42 109.470 3.000 MYR C3 C4 C5 111.000 3.000 MYR H41 C4 H42 107.900 3.000 MYR H41 C4 C5 109.470 3.000 MYR H42 C4 C5 109.470 3.000 MYR C4 C5 H51 109.470 3.000 MYR C4 C5 H52 109.470 3.000 MYR C4 C5 C6 111.000 3.000 MYR H51 C5 H52 107.900 3.000 MYR H51 C5 C6 109.470 3.000 MYR H52 C5 C6 109.470 3.000 MYR C5 C6 H61 109.470 3.000 MYR C5 C6 H62 109.470 3.000 MYR C5 C6 C7 111.000 3.000 MYR H61 C6 H62 107.900 3.000 MYR H61 C6 C7 109.470 3.000 MYR H62 C6 C7 109.470 3.000 MYR C6 C7 H71 109.470 3.000 MYR C6 C7 H72 109.470 3.000 MYR C6 C7 C8 111.000 3.000 MYR H71 C7 H72 107.900 3.000 MYR H71 C7 C8 109.470 3.000 MYR H72 C7 C8 109.470 3.000 MYR C7 C8 H81 109.470 3.000 MYR C7 C8 H82 109.470 3.000 MYR C7 C8 C9 111.000 3.000 MYR H81 C8 H82 107.900 3.000 MYR H81 C8 C9 109.470 3.000 MYR H82 C8 C9 109.470 3.000 MYR C8 C9 H91 109.470 3.000 MYR C8 C9 H92 109.470 3.000 MYR C8 C9 C10 111.000 3.000 MYR H91 C9 H92 107.900 3.000 MYR H91 C9 C10 109.470 3.000 MYR H92 C9 C10 109.470 3.000 MYR C9 C10 H101 109.470 3.000 MYR C9 C10 H102 109.470 3.000 MYR C9 C10 C11 111.000 3.000 MYR H101 C10 H102 107.900 3.000 MYR H101 C10 C11 109.470 3.000 MYR H102 C10 C11 109.470 3.000 MYR C10 C11 H111 109.470 3.000 MYR C10 C11 H112 109.470 3.000 MYR C10 C11 C12 111.000 3.000 MYR H111 C11 H112 107.900 3.000 MYR H111 C11 C12 109.470 3.000 MYR H112 C11 C12 109.470 3.000 MYR C11 C12 H121 109.470 3.000 MYR C11 C12 H122 109.470 3.000 MYR C11 C12 C13 111.000 3.000 MYR H121 C12 H122 107.900 3.000 MYR H121 C12 C13 109.470 3.000 MYR H122 C12 C13 109.470 3.000 MYR C12 C13 H131 109.470 3.000 MYR C12 C13 H132 109.470 3.000 MYR C12 C13 C14 111.000 3.000 MYR H131 C13 H132 107.900 3.000 MYR H131 C13 C14 109.470 3.000 MYR H132 C13 C14 109.470 3.000 MYR C13 C14 H143 109.470 3.000 MYR C13 C14 H142 109.470 3.000 MYR C13 C14 H141 109.470 3.000 MYR H143 C14 H142 109.470 3.000 MYR H143 C14 H141 109.470 3.000 MYR H142 C14 H141 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 MYR var_1 O1 C1 O2 HO2 0.000 20.000 1 MYR var_2 O1 C1 C2 C3 180.000 20.000 3 MYR var_3 C1 C2 C3 C4 180.000 20.000 3 MYR var_4 C2 C3 C4 C5 180.000 20.000 3 MYR var_5 C3 C4 C5 C6 180.000 20.000 3 MYR var_6 C4 C5 C6 C7 180.000 20.000 3 MYR var_7 C5 C6 C7 C8 180.000 20.000 3 MYR var_8 C6 C7 C8 C9 180.000 20.000 3 MYR var_9 C7 C8 C9 C10 180.000 20.000 3 MYR var_10 C8 C9 C10 C11 180.000 20.000 3 MYR var_11 C9 C10 C11 C12 180.000 20.000 3 MYR var_12 C10 C11 C12 C13 180.000 20.000 3 MYR var_13 C11 C12 C13 C14 180.000 20.000 3 MYR var_14 C12 C13 C14 H141 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 MYR plan-1 C1 0.020 MYR plan-1 O1 0.000 MYR plan-1 O2 0.000 MYR plan-1 C2 0.000