# 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 LDA . 'LAURYL DIMETHYLAMINE-OXIDE ' non-polymer 48 16 . # data_comp_LDA # 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 LDA O1 O OH1 0.000 LDA HO1 H HOH1 0.000 LDA N1 N N 0.000 LDA CM1 C CH3 0.000 LDA HM13 H HCH3 0.000 LDA HM12 H HCH3 0.000 LDA HM11 H HCH3 0.000 LDA CM2 C CH3 0.000 LDA HM23 H HCH3 0.000 LDA HM22 H HCH3 0.000 LDA HM21 H HCH3 0.000 LDA C1 C CH2 0.000 LDA H11 H HCH2 0.000 LDA H12 H HCH2 0.000 LDA C2 C CH2 0.000 LDA H21 H HCH2 0.000 LDA H22 H HCH2 0.000 LDA C3 C CH2 0.000 LDA H31 H HCH2 0.000 LDA H32 H HCH2 0.000 LDA C4 C CH2 0.000 LDA H41 H HCH2 0.000 LDA H42 H HCH2 0.000 LDA C5 C CH2 0.000 LDA H51 H HCH2 0.000 LDA H52 H HCH2 0.000 LDA C6 C CH2 0.000 LDA H61 H HCH2 0.000 LDA H62 H HCH2 0.000 LDA C7 C CH2 0.000 LDA H71 H HCH2 0.000 LDA H72 H HCH2 0.000 LDA C8 C CH2 0.000 LDA H81 H HCH2 0.000 LDA H82 H HCH2 0.000 LDA C9 C CH2 0.000 LDA H91 H HCH2 0.000 LDA H92 H HCH2 0.000 LDA C10 C CH2 0.000 LDA H101 H HCH2 0.000 LDA H102 H HCH2 0.000 LDA C11 C CH2 0.000 LDA H111 H HCH2 0.000 LDA H112 H HCH2 0.000 LDA C12 C CH3 0.000 LDA H123 H HCH3 0.000 LDA H122 H HCH3 0.000 LDA H121 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 LDA O1 n/a N1 START LDA HO1 O1 . . LDA N1 O1 C1 . LDA CM1 N1 HM11 . LDA HM13 CM1 . . LDA HM12 CM1 . . LDA HM11 CM1 . . LDA CM2 N1 HM21 . LDA HM23 CM2 . . LDA HM22 CM2 . . LDA HM21 CM2 . . LDA C1 N1 C2 . LDA H11 C1 . . LDA H12 C1 . . LDA C2 C1 C3 . LDA H21 C2 . . LDA H22 C2 . . LDA C3 C2 C4 . LDA H31 C3 . . LDA H32 C3 . . LDA C4 C3 C5 . LDA H41 C4 . . LDA H42 C4 . . LDA C5 C4 C6 . LDA H51 C5 . . LDA H52 C5 . . LDA C6 C5 C7 . LDA H61 C6 . . LDA H62 C6 . . LDA C7 C6 C8 . LDA H71 C7 . . LDA H72 C7 . . LDA C8 C7 C9 . LDA H81 C8 . . LDA H82 C8 . . LDA C9 C8 C10 . LDA H91 C9 . . LDA H92 C9 . . LDA C10 C9 C11 . LDA H101 C10 . . LDA H102 C10 . . LDA C11 C10 C12 . LDA H111 C11 . . LDA H112 C11 . . LDA C12 C11 H121 . LDA H123 C12 . . LDA H122 C12 . . LDA H121 C12 . 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 LDA HO1 O1 coval 0.980 0.020 LDA N1 O1 coval 1.250 0.020 LDA CM1 N1 coval 1.470 0.020 LDA HM13 CM1 coval 1.090 0.020 LDA HM12 CM1 coval 1.090 0.020 LDA HM11 CM1 coval 1.090 0.020 LDA CM2 N1 coval 1.470 0.020 LDA HM23 CM2 coval 1.090 0.020 LDA HM22 CM2 coval 1.090 0.020 LDA HM21 CM2 coval 1.090 0.020 LDA C1 N1 coval 1.450 0.020 LDA H11 C1 coval 1.090 0.020 LDA H12 C1 coval 1.090 0.020 LDA C2 C1 coval 1.524 0.020 LDA H21 C2 coval 1.090 0.020 LDA H22 C2 coval 1.090 0.020 LDA C3 C2 coval 1.524 0.020 LDA H31 C3 coval 1.090 0.020 LDA H32 C3 coval 1.090 0.020 LDA C4 C3 coval 1.524 0.020 LDA H41 C4 coval 1.090 0.020 LDA H42 C4 coval 1.090 0.020 LDA C5 C4 coval 1.524 0.020 LDA H51 C5 coval 1.090 0.020 LDA H52 C5 coval 1.090 0.020 LDA C6 C5 coval 1.524 0.020 LDA H61 C6 coval 1.090 0.020 LDA H62 C6 coval 1.090 0.020 LDA C7 C6 coval 1.524 0.020 LDA H71 C7 coval 1.090 0.020 LDA H72 C7 coval 1.090 0.020 LDA C8 C7 coval 1.524 0.020 LDA H81 C8 coval 1.090 0.020 LDA H82 C8 coval 1.090 0.020 LDA C9 C8 coval 1.524 0.020 LDA H91 C9 coval 1.090 0.020 LDA H92 C9 coval 1.090 0.020 LDA C10 C9 coval 1.524 0.020 LDA H101 C10 coval 1.090 0.020 LDA H102 C10 coval 1.090 0.020 LDA C11 C10 coval 1.524 0.020 LDA H111 C11 coval 1.090 0.020 LDA H112 C11 coval 1.090 0.020 LDA C12 C11 coval 1.524 0.020 LDA H123 C12 coval 1.090 0.020 LDA H122 C12 coval 1.090 0.020 LDA H121 C12 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 LDA HO1 O1 N1 109.470 3.000 LDA O1 N1 CM1 109.500 3.000 LDA O1 N1 CM2 109.500 3.000 LDA O1 N1 C1 109.500 3.000 LDA CM1 N1 CM2 109.500 3.000 LDA CM1 N1 C1 109.500 3.000 LDA CM2 N1 C1 109.500 3.000 LDA N1 CM1 HM13 109.470 3.000 LDA N1 CM1 HM12 109.470 3.000 LDA N1 CM1 HM11 109.470 3.000 LDA HM13 CM1 HM12 109.470 3.000 LDA HM13 CM1 HM11 109.470 3.000 LDA HM12 CM1 HM11 109.470 3.000 LDA N1 CM2 HM23 109.470 3.000 LDA N1 CM2 HM22 109.470 3.000 LDA N1 CM2 HM21 109.470 3.000 LDA HM23 CM2 HM22 109.470 3.000 LDA HM23 CM2 HM21 109.470 3.000 LDA HM22 CM2 HM21 109.470 3.000 LDA N1 C1 H11 109.470 3.000 LDA N1 C1 H12 109.470 3.000 LDA N1 C1 C2 105.000 3.000 LDA H11 C1 H12 107.900 3.000 LDA H11 C1 C2 109.470 3.000 LDA H12 C1 C2 109.470 3.000 LDA C1 C2 H21 109.470 3.000 LDA C1 C2 H22 109.470 3.000 LDA C1 C2 C3 111.000 3.000 LDA H21 C2 H22 107.900 3.000 LDA H21 C2 C3 109.470 3.000 LDA H22 C2 C3 109.470 3.000 LDA C2 C3 H31 109.470 3.000 LDA C2 C3 H32 109.470 3.000 LDA C2 C3 C4 111.000 3.000 LDA H31 C3 H32 107.900 3.000 LDA H31 C3 C4 109.470 3.000 LDA H32 C3 C4 109.470 3.000 LDA C3 C4 H41 109.470 3.000 LDA C3 C4 H42 109.470 3.000 LDA C3 C4 C5 111.000 3.000 LDA H41 C4 H42 107.900 3.000 LDA H41 C4 C5 109.470 3.000 LDA H42 C4 C5 109.470 3.000 LDA C4 C5 H51 109.470 3.000 LDA C4 C5 H52 109.470 3.000 LDA C4 C5 C6 111.000 3.000 LDA H51 C5 H52 107.900 3.000 LDA H51 C5 C6 109.470 3.000 LDA H52 C5 C6 109.470 3.000 LDA C5 C6 H61 109.470 3.000 LDA C5 C6 H62 109.470 3.000 LDA C5 C6 C7 111.000 3.000 LDA H61 C6 H62 107.900 3.000 LDA H61 C6 C7 109.470 3.000 LDA H62 C6 C7 109.470 3.000 LDA C6 C7 H71 109.470 3.000 LDA C6 C7 H72 109.470 3.000 LDA C6 C7 C8 111.000 3.000 LDA H71 C7 H72 107.900 3.000 LDA H71 C7 C8 109.470 3.000 LDA H72 C7 C8 109.470 3.000 LDA C7 C8 H81 109.470 3.000 LDA C7 C8 H82 109.470 3.000 LDA C7 C8 C9 111.000 3.000 LDA H81 C8 H82 107.900 3.000 LDA H81 C8 C9 109.470 3.000 LDA H82 C8 C9 109.470 3.000 LDA C8 C9 H91 109.470 3.000 LDA C8 C9 H92 109.470 3.000 LDA C8 C9 C10 111.000 3.000 LDA H91 C9 H92 107.900 3.000 LDA H91 C9 C10 109.470 3.000 LDA H92 C9 C10 109.470 3.000 LDA C9 C10 H101 109.470 3.000 LDA C9 C10 H102 109.470 3.000 LDA C9 C10 C11 111.000 3.000 LDA H101 C10 H102 107.900 3.000 LDA H101 C10 C11 109.470 3.000 LDA H102 C10 C11 109.470 3.000 LDA C10 C11 H111 109.470 3.000 LDA C10 C11 H112 109.470 3.000 LDA C10 C11 C12 111.000 3.000 LDA H111 C11 H112 107.900 3.000 LDA H111 C11 C12 109.470 3.000 LDA H112 C11 C12 109.470 3.000 LDA C11 C12 H123 109.470 3.000 LDA C11 C12 H122 109.470 3.000 LDA C11 C12 H121 109.470 3.000 LDA H123 C12 H122 109.470 3.000 LDA H123 C12 H121 109.470 3.000 LDA H122 C12 H121 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 LDA var_1 O1 N1 CM1 HM11 0.000 20.000 1 LDA var_2 O1 N1 CM2 HM21 0.000 20.000 1 LDA var_3 O1 N1 C1 C2 107.145 20.000 1 LDA var_4 N1 C1 C2 C3 179.072 20.000 3 LDA var_5 C1 C2 C3 C4 -131.944 20.000 3 LDA var_6 C2 C3 C4 C5 172.457 20.000 3 LDA var_7 C3 C4 C5 C6 -175.096 20.000 3 LDA var_8 C4 C5 C6 C7 142.773 20.000 3 LDA var_9 C5 C6 C7 C8 84.720 20.000 3 LDA var_10 C6 C7 C8 C9 -179.042 20.000 3 LDA var_11 C7 C8 C9 C10 -130.002 20.000 3 LDA var_12 C8 C9 C10 C11 164.139 20.000 3 LDA var_13 C9 C10 C11 C12 97.791 20.000 3 LDA var_14 C10 C11 C12 H121 0.000 20.000 1