DKA
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O1 | doub | 1.21Å | 1.25Å | |
C1 | C2 | sing | 1.51Å | 1.53Å | |
C1 | O2 | sing | 1.34Å | 1.25Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C2 | H21 | sing | 1.09Å | 1.10Å | |
C2 | H22 | sing | 1.09Å | 1.10Å | |
C3 | C4 | sing | 1.53Å | 1.52Å | |
C3 | H31 | sing | 1.09Å | 1.10Å | |
C3 | H32 | sing | 1.09Å | 1.10Å | |
C4 | C5 | sing | 1.53Å | 1.52Å | |
C4 | H41 | sing | 1.09Å | 1.10Å | |
C4 | H42 | sing | 1.09Å | 1.10Å | |
C5 | C6 | sing | 1.53Å | 1.52Å | |
C5 | H51 | sing | 1.09Å | 1.10Å | |
C5 | H52 | sing | 1.09Å | 1.10Å | |
C6 | C7 | sing | 1.53Å | 1.53Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
C7 | C8 | sing | 1.53Å | 1.52Å | |
C7 | H71 | sing | 1.09Å | 1.10Å | |
C7 | H72 | sing | 1.09Å | 1.10Å | |
C8 | C9 | sing | 1.53Å | 1.52Å | |
C8 | H81 | sing | 1.09Å | 1.10Å | |
C8 | H82 | sing | 1.09Å | 1.10Å | |
C9 | C10 | sing | 1.53Å | 1.51Å | |
C9 | H91 | sing | 1.09Å | 1.10Å | |
C9 | H92 | sing | 1.09Å | 1.10Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
C10 | H103 | sing | 1.09Å | 1.10Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | C2 | 118.5° | 120.0° |
O1 | C1 | O2 | 123.1° | 120.0° |
C2 | C1 | O2 | 118.4° | 120.0° |
C1 | C2 | C3 | 110.4° | 109.5° |
C1 | C2 | H21 | 109.1° | 109.5° |
C1 | C2 | H22 | 109.1° | 109.5° |
C1 | O2 | HO2 | 109.5° | 117.0° |
C3 | C2 | H21 | 109.1° | 109.4° |
C3 | C2 | H22 | 109.2° | 109.5° |
C2 | C3 | C4 | 104.6° | 109.5° |
C2 | C3 | H31 | 111.1° | 109.4° |
C2 | C3 | H32 | 111.1° | 109.5° |
H21 | C2 | H22 | 109.8° | 109.5° |
C4 | C3 | H31 | 111.1° | 109.5° |
C4 | C3 | H32 | 111.1° | 109.5° |
C3 | C4 | C5 | 111.7° | 109.5° |
C3 | C4 | H41 | 108.7° | 109.5° |
C3 | C4 | H42 | 108.7° | 109.5° |
H31 | C3 | H32 | 107.8° | 109.5° |
C5 | C4 | H41 | 108.8° | 109.5° |
C5 | C4 | H42 | 108.7° | 109.5° |
C4 | C5 | C6 | 111.0° | 109.4° |
C4 | C5 | H51 | 109.0° | 109.4° |
C4 | C5 | H52 | 109.0° | 109.5° |
H41 | C4 | H42 | 110.2° | 109.4° |
C6 | C5 | H51 | 109.0° | 109.5° |
C6 | C5 | H52 | 108.9° | 109.5° |
C5 | C6 | C7 | 112.7° | 109.4° |
C5 | C6 | H61 | 108.4° | 109.5° |
C5 | C6 | H62 | 108.4° | 109.5° |
H51 | C5 | H52 | 110.0° | 109.5° |
C7 | C6 | H61 | 108.4° | 109.5° |
C7 | C6 | H62 | 108.4° | 109.5° |
C6 | C7 | C8 | 111.6° | 109.4° |
C6 | C7 | H71 | 108.8° | 109.5° |
C6 | C7 | H72 | 108.8° | 109.5° |
H61 | C6 | H62 | 110.5° | 109.5° |
C8 | C7 | H71 | 108.8° | 109.5° |
C8 | C7 | H72 | 108.8° | 109.5° |
C7 | C8 | C9 | 111.7° | 109.5° |
C7 | C8 | H81 | 108.7° | 109.5° |
C7 | C8 | H82 | 108.8° | 109.5° |
H71 | C7 | H72 | 110.2° | 109.5° |
C9 | C8 | H81 | 108.7° | 109.4° |
C9 | C8 | H82 | 108.7° | 109.5° |
C8 | C9 | C10 | 110.7° | 109.5° |
C8 | C9 | H91 | 109.1° | 109.4° |
C8 | C9 | H92 | 109.1° | 109.5° |
H81 | C8 | H82 | 110.2° | 109.5° |
C10 | C9 | H91 | 109.1° | 109.5° |
C10 | C9 | H92 | 109.0° | 109.5° |
C9 | C10 | H101 | 109.5° | 109.5° |
C9 | C10 | H102 | 109.5° | 109.5° |
C9 | C10 | H103 | 109.5° | 109.5° |
H91 | C9 | H92 | 109.9° | 109.4° |
H101 | C10 | H102 | 109.4° | 109.5° |
H101 | C10 | H103 | 109.5° | 109.5° |
H102 | C10 | H103 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | C2 | O2 | 179.8° | 179.8° |
O1 | C1 | C2 | C3 | 70.9° | 0.1° |
O1 | C1 | C2 | H21 | 49.1° | 120.0° |
O1 | C1 | C2 | H22 | 169.1° | 120.0° |
O1 | C1 | O2 | HO2 | 0.0° | 0.1° |
C1 | C2 | C3 | H21 | 120.0° | 120.0° |
C1 | C2 | C3 | H22 | 120.0° | 120.1° |
C1 | C2 | H21 | H22 | 119.6° | 120.1° |
C1 | C2 | C3 | C4 | 169.6° | 180.0° |
C1 | C2 | C3 | H31 | 49.6° | 60.0° |
C1 | C2 | C3 | H32 | 70.4° | 60.0° |
C2 | C1 | O2 | HO2 | 179.8° | 179.7° |
O2 | C1 | C2 | C3 | 109.2° | 179.8° |
O2 | C1 | C2 | H21 | 130.8° | 59.8° |
O2 | C1 | C2 | H22 | 10.8° | 60.2° |
C3 | C2 | H21 | H22 | 119.6° | 120.0° |
C2 | C3 | C4 | H31 | 120.0° | 120.0° |
C2 | C3 | C4 | H32 | 120.0° | 120.0° |
C2 | C3 | H31 | H32 | 121.9° | 120.0° |
C2 | C3 | C4 | C5 | 139.0° | 180.0° |
C2 | C3 | C4 | H41 | 101.0° | 59.9° |
C2 | C3 | C4 | H42 | 19.0° | 60.0° |
H21 | C2 | C3 | C4 | 70.5° | 60.0° |
H21 | C2 | C3 | H31 | 169.6° | 180.0° |
H21 | C2 | C3 | H32 | 49.5° | 60.0° |
H22 | C2 | C3 | C4 | 49.6° | 60.0° |
H22 | C2 | C3 | H31 | 70.4° | 60.1° |
H22 | C2 | C3 | H32 | 169.6° | 180.0° |
C4 | C3 | H31 | H32 | 122.0° | 120.0° |
C3 | C4 | C5 | H41 | 120.0° | 120.0° |
C3 | C4 | C5 | H42 | 120.0° | 120.0° |
C3 | C4 | H41 | H42 | 119.1° | 120.0° |
C3 | C4 | C5 | C6 | 164.7° | 180.0° |
C3 | C4 | C5 | H51 | 75.2° | 60.0° |
C3 | C4 | C5 | H52 | 44.8° | 60.0° |
H31 | C3 | C4 | C5 | 19.0° | 60.0° |
H31 | C3 | C4 | H41 | 139.0° | 179.9° |
H31 | C3 | C4 | H42 | 101.0° | 60.0° |
H32 | C3 | C4 | C5 | 101.0° | 60.0° |
H32 | C3 | C4 | H41 | 19.0° | 60.1° |
H32 | C3 | C4 | H42 | 139.0° | 180.0° |
C5 | C4 | H41 | H42 | 119.1° | 120.0° |
C4 | C5 | C6 | H51 | 120.0° | 119.9° |
C4 | C5 | C6 | H52 | 120.0° | 120.0° |
C4 | C5 | H51 | H52 | 119.4° | 120.0° |
C4 | C5 | C6 | C7 | 158.3° | 180.0° |
C4 | C5 | C6 | H61 | 81.7° | 60.1° |
C4 | C5 | C6 | H62 | 38.3° | 60.0° |
H41 | C4 | C5 | C6 | 44.7° | 60.0° |
H41 | C4 | C5 | H51 | 164.7° | 180.0° |
H41 | C4 | C5 | H52 | 75.2° | 60.1° |
H42 | C4 | C5 | C6 | 75.3° | 60.0° |
H42 | C4 | C5 | H51 | 44.8° | 60.0° |
H42 | C4 | C5 | H52 | 164.8° | 180.0° |
C6 | C5 | H51 | H52 | 119.3° | 120.1° |
C5 | C6 | C7 | H61 | 120.0° | 120.0° |
C5 | C6 | C7 | H62 | 120.0° | 120.0° |
C5 | C6 | H61 | H62 | 118.7° | 120.1° |
C5 | C6 | C7 | C8 | 112.2° | 180.0° |
C5 | C6 | C7 | H71 | 7.8° | 60.0° |
C5 | C6 | C7 | H72 | 127.8° | 60.0° |
H51 | C5 | C6 | C7 | 38.3° | 60.1° |
H51 | C5 | C6 | H61 | 158.3° | 180.0° |
H51 | C5 | C6 | H62 | 81.7° | 59.9° |
H52 | C5 | C6 | C7 | 81.7° | 60.0° |
H52 | C5 | C6 | H61 | 38.3° | 60.0° |
H52 | C5 | C6 | H62 | 158.3° | 180.0° |
C7 | C6 | H61 | H62 | 118.7° | 120.0° |
C6 | C7 | C8 | H71 | 120.0° | 120.0° |
C6 | C7 | C8 | H72 | 120.0° | 119.9° |
C6 | C7 | H71 | H72 | 119.1° | 120.0° |
C6 | C7 | C8 | C9 | 146.0° | 180.0° |
C6 | C7 | C8 | H81 | 94.0° | 60.0° |
C6 | C7 | C8 | H82 | 26.0° | 60.0° |
H61 | C6 | C7 | C8 | 127.8° | 60.0° |
H61 | C6 | C7 | H71 | 112.2° | 180.0° |
H61 | C6 | C7 | H72 | 7.8° | 59.9° |
H62 | C6 | C7 | C8 | 7.8° | 60.0° |
H62 | C6 | C7 | H71 | 127.8° | 60.0° |
H62 | C6 | C7 | H72 | 112.2° | 180.0° |
C8 | C7 | H71 | H72 | 119.1° | 120.0° |
C7 | C8 | C9 | H81 | 120.0° | 120.0° |
C7 | C8 | C9 | H82 | 120.0° | 120.0° |
C7 | C8 | H81 | H82 | 119.1° | 120.0° |
C7 | C8 | C9 | C10 | 113.2° | 180.0° |
C7 | C8 | C9 | H91 | 6.8° | 60.0° |
C7 | C8 | C9 | H92 | 126.8° | 60.0° |
H71 | C7 | C8 | C9 | 26.0° | 60.0° |
H71 | C7 | C8 | H81 | 146.0° | 179.9° |
H71 | C7 | C8 | H82 | 94.0° | 60.0° |
H72 | C7 | C8 | C9 | 94.0° | 60.1° |
H72 | C7 | C8 | H81 | 26.0° | 59.9° |
H72 | C7 | C8 | H82 | 146.0° | 180.0° |
C9 | C8 | H81 | H82 | 119.1° | 120.0° |
C8 | C9 | C10 | H91 | 120.0° | 120.0° |
C8 | C9 | C10 | H92 | 120.0° | 120.0° |
C8 | C9 | H91 | H92 | 119.5° | 120.0° |
C8 | C9 | C10 | H101 | 180.0° | 60.0° |
C8 | C9 | C10 | H102 | 60.0° | 60.0° |
C8 | C9 | C10 | H103 | 60.0° | 180.0° |
H81 | C8 | C9 | C10 | 126.8° | 60.0° |
H81 | C8 | C9 | H91 | 113.2° | 180.0° |
H81 | C8 | C9 | H92 | 6.8° | 60.0° |
H82 | C8 | C9 | C10 | 6.8° | 60.0° |
H82 | C8 | C9 | H91 | 126.8° | 60.0° |
H82 | C8 | C9 | H92 | 113.2° | 180.0° |
C10 | C9 | H91 | H92 | 119.5° | 120.0° |
C9 | C10 | H101 | H102 | 120.0° | 120.0° |
C9 | C10 | H101 | H103 | 120.0° | 120.0° |
C9 | C10 | H102 | H103 | 120.0° | 120.0° |
H91 | C9 | C10 | H101 | 60.0° | 180.0° |
H91 | C9 | C10 | H102 | 180.0° | 60.0° |
H91 | C9 | C10 | H103 | 60.0° | 60.0° |
H92 | C9 | C10 | H101 | 60.0° | 60.0° |
H92 | C9 | C10 | H102 | 60.0° | 180.0° |
H92 | C9 | C10 | H103 | 180.0° | 60.0° |
H101 | C10 | H102 | H103 | 120.0° | 120.0° |