Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C1 | sing | 1.34Å | 1.33Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
C1 | O2 | doub | 1.21Å | 1.21Å | |
C1 | C2 | sing | 1.51Å | 1.52Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C2 | H21 | sing | 1.09Å | 1.11Å | |
C2 | H22 | sing | 1.09Å | 1.12Å | |
C3 | C4 | sing | 1.53Å | 1.51Å | |
C3 | H31 | sing | 1.09Å | 1.11Å | |
C3 | H32 | sing | 1.09Å | 1.11Å | |
C4 | C5 | sing | 1.53Å | 1.52Å | |
C4 | H41 | sing | 1.09Å | 1.12Å | |
C4 | H42 | sing | 1.09Å | 1.11Å | |
C5 | C6 | sing | 1.53Å | 1.52Å | |
C5 | H51 | sing | 1.09Å | 1.11Å | |
C5 | H52 | sing | 1.09Å | 1.11Å | |
C6 | C7 | sing | 1.53Å | 1.51Å | |
C6 | H61 | sing | 1.09Å | 1.12Å | |
C6 | H62 | sing | 1.09Å | 1.12Å | |
C7 | C8 | sing | 1.53Å | 1.51Å | |
C7 | H71 | sing | 1.09Å | 1.11Å | |
C7 | H72 | sing | 1.09Å | 1.11Å | |
C8 | C9 | sing | 1.53Å | 1.51Å | |
C8 | H81 | sing | 1.09Å | 1.12Å | |
C8 | H82 | sing | 1.09Å | 1.12Å | |
C9 | C10 | sing | 1.53Å | 1.53Å | |
C9 | H91 | sing | 1.09Å | 1.11Å | |
C9 | H92 | sing | 1.09Å | 1.11Å | |
C10 | H101 | sing | 1.09Å | 1.11Å | |
C10 | H102 | sing | 1.09Å | 1.12Å | |
C10 | H103 | sing | 1.09Å | 1.11Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | O1 | HO1 | 124.7° | 120.0° |
O1 | C1 | O2 | 124.7° | 120.0° |
O1 | C1 | C2 | 111.0° | 120.1° |
O2 | C1 | C2 | 124.1° | 119.9° |
C1 | C2 | C3 | 106.8° | 109.5° |
C1 | C2 | H21 | 113.2° | 109.5° |
C1 | C2 | H22 | 113.2° | 109.5° |
C3 | C2 | H21 | 113.2° | 109.5° |
C3 | C2 | H22 | 113.2° | 109.4° |
C2 | C3 | C4 | 113.4° | 109.5° |
C2 | C3 | H31 | 110.8° | 109.5° |
C2 | C3 | H32 | 110.8° | 109.5° |
H21 | C2 | H22 | 97.2° | 109.5° |
C4 | C3 | H31 | 110.8° | 109.4° |
C4 | C3 | H32 | 110.8° | 109.4° |
C3 | C4 | C5 | 113.0° | 109.5° |
C3 | C4 | H41 | 110.9° | 109.5° |
C3 | C4 | H42 | 110.9° | 109.5° |
H31 | C3 | H32 | 99.6° | 109.4° |
C5 | C4 | H41 | 110.9° | 109.4° |
C5 | C4 | H42 | 110.9° | 109.4° |
C4 | C5 | C6 | 112.7° | 109.5° |
C4 | C5 | H51 | 111.0° | 109.4° |
C4 | C5 | H52 | 111.0° | 109.4° |
H41 | C4 | H42 | 99.4° | 109.5° |
C6 | C5 | H51 | 111.0° | 109.5° |
C6 | C5 | H52 | 111.0° | 109.5° |
C5 | C6 | C7 | 114.0° | 109.5° |
C5 | C6 | H61 | 110.5° | 109.4° |
C5 | C6 | H62 | 110.5° | 109.4° |
H51 | C5 | H52 | 99.4° | 109.5° |
C7 | C6 | H61 | 110.6° | 109.5° |
C7 | C6 | H62 | 110.6° | 109.5° |
C6 | C7 | C8 | 112.1° | 109.5° |
C6 | C7 | H71 | 111.2° | 109.5° |
C6 | C7 | H72 | 111.2° | 109.5° |
H61 | C6 | H62 | 99.7° | 109.4° |
C8 | C7 | H71 | 111.2° | 109.5° |
C8 | C7 | H72 | 111.2° | 109.5° |
C7 | C8 | C9 | 113.3° | 109.5° |
C7 | C8 | H81 | 110.8° | 109.5° |
C7 | C8 | H82 | 110.8° | 109.5° |
H71 | C7 | H72 | 99.2° | 109.4° |
C9 | C8 | H81 | 110.8° | 109.4° |
C9 | C8 | H82 | 110.8° | 109.4° |
C8 | C9 | C10 | 114.1° | 109.5° |
C8 | C9 | H91 | 110.5° | 109.5° |
C8 | C9 | H92 | 110.5° | 109.5° |
H81 | C8 | H82 | 99.5° | 109.5° |
C10 | C9 | H91 | 110.5° | 109.4° |
C10 | C9 | H92 | 110.5° | 109.4° |
C9 | C10 | H101 | 114.2° | 109.6° |
C9 | C10 | H102 | 110.5° | 109.5° |
C9 | C10 | H103 | 110.5° | 109.5° |
H91 | C9 | H92 | 99.8° | 109.5° |
H101 | C10 | H102 | 110.5° | 109.4° |
H101 | C10 | H103 | 110.5° | 109.4° |
H102 | C10 | H103 | 99.7° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | O2 | C2 | 173.9° | 180.0° |
O1 | C1 | C2 | C3 | 161.3° | 180.0° |
O1 | C1 | C2 | H21 | 36.0° | 60.0° |
O1 | C1 | C2 | H22 | 73.5° | 60.0° |
HO1 | O1 | C1 | O2 | 180.0° | 0.0° |
HO1 | O1 | C1 | C2 | 5.4° | 180.0° |
O2 | C1 | C2 | C3 | 13.4° | 0.0° |
O2 | C1 | C2 | H21 | 138.7° | 120.0° |
O2 | C1 | C2 | H22 | 111.9° | 120.0° |
C1 | C2 | C3 | H21 | 125.3° | 120.0° |
C1 | C2 | C3 | H22 | 125.3° | 120.0° |
C1 | C2 | H21 | H22 | 119.1° | 120.0° |
C1 | C2 | C3 | C4 | 179.5° | 180.0° |
C1 | C2 | C3 | H31 | 55.3° | 60.0° |
C1 | C2 | C3 | H32 | 54.2° | 60.0° |
C3 | C2 | H21 | H22 | 119.1° | 119.9° |
C2 | C3 | C4 | H31 | 125.2° | 120.0° |
C2 | C3 | C4 | H32 | 125.3° | 120.0° |
C2 | C3 | H31 | H32 | 116.7° | 120.0° |
C2 | C3 | C4 | C5 | 147.2° | 180.0° |
C2 | C3 | C4 | H41 | 21.9° | 60.0° |
C2 | C3 | C4 | H42 | 87.5° | 60.0° |
H21 | C2 | C3 | C4 | 54.2° | 60.0° |
H21 | C2 | C3 | H31 | 179.4° | 180.0° |
H21 | C2 | C3 | H32 | 71.1° | 60.0° |
H22 | C2 | C3 | C4 | 55.3° | 60.0° |
H22 | C2 | C3 | H31 | 69.9° | 60.0° |
H22 | C2 | C3 | H32 | 179.5° | 180.0° |
C4 | C3 | H31 | H32 | 116.6° | 119.9° |
C3 | C4 | C5 | H41 | 125.3° | 120.0° |
C3 | C4 | C5 | H42 | 125.3° | 120.0° |
C3 | C4 | H41 | H42 | 116.7° | 120.0° |
C3 | C4 | C5 | C6 | 149.5° | 180.0° |
C3 | C4 | C5 | H51 | 85.3° | 60.0° |
C3 | C4 | C5 | H52 | 24.3° | 60.0° |
H31 | C3 | C4 | C5 | 87.6° | 60.0° |
H31 | C3 | C4 | H41 | 147.1° | 179.9° |
H31 | C3 | C4 | H42 | 37.7° | 60.0° |
H32 | C3 | C4 | C5 | 21.9° | 60.0° |
H32 | C3 | C4 | H41 | 103.4° | 60.0° |
H32 | C3 | C4 | H42 | 147.2° | 179.9° |
C5 | C4 | H41 | H42 | 116.8° | 120.0° |
C4 | C5 | C6 | H51 | 125.2° | 120.0° |
C4 | C5 | C6 | H52 | 125.3° | 120.0° |
C4 | C5 | H51 | H52 | 116.9° | 120.0° |
C4 | C5 | C6 | C7 | 178.0° | 180.0° |
C4 | C5 | C6 | H61 | 52.7° | 60.0° |
C4 | C5 | C6 | H62 | 56.7° | 60.0° |
H41 | C4 | C5 | C6 | 24.2° | 60.0° |
H41 | C4 | C5 | H51 | 149.5° | NaN° |
H41 | C4 | C5 | H52 | 101.0° | 60.0° |
H42 | C4 | C5 | C6 | 85.2° | 60.0° |
H42 | C4 | C5 | H51 | 40.0° | 60.0° |
H42 | C4 | C5 | H52 | 149.5° | NaN° |
C6 | C5 | H51 | H52 | 116.9° | 120.0° |
C5 | C6 | C7 | H61 | 125.3° | 120.0° |
C5 | C6 | C7 | H62 | 125.3° | 120.0° |
C5 | C6 | H61 | H62 | 116.4° | 119.9° |
C5 | C6 | C7 | C8 | 178.7° | 180.0° |
C5 | C6 | C7 | H71 | 56.1° | 60.0° |
C5 | C6 | C7 | H72 | 53.4° | 60.0° |
H51 | C5 | C6 | C7 | 56.8° | 60.0° |
H51 | C5 | C6 | H61 | 177.9° | 179.9° |
H51 | C5 | C6 | H62 | 68.5° | 60.0° |
H52 | C5 | C6 | C7 | 52.8° | 60.0° |
H52 | C5 | C6 | H61 | 72.5° | 60.0° |
H52 | C5 | C6 | H62 | 178.1° | 179.9° |
C7 | C6 | H61 | H62 | 116.4° | 120.0° |
C6 | C7 | C8 | H71 | 125.2° | 120.0° |
C6 | C7 | C8 | H72 | 125.2° | 120.0° |
C6 | C7 | H71 | H72 | 117.1° | 119.9° |
C6 | C7 | C8 | C9 | 120.7° | 180.0° |
C6 | C7 | C8 | H81 | 4.6° | 60.0° |
C6 | C7 | C8 | H82 | 114.0° | 60.0° |
H61 | C6 | C7 | C8 | 53.4° | 60.0° |
H61 | C6 | C7 | H71 | 178.6° | 180.0° |
H61 | C6 | C7 | H72 | 71.9° | 60.0° |
H62 | C6 | C7 | C8 | 56.1° | 60.0° |
H62 | C6 | C7 | H71 | 69.2° | 60.0° |
H62 | C6 | C7 | H72 | 178.7° | 180.0° |
C8 | C7 | H71 | H72 | 117.1° | 120.0° |
C7 | C8 | C9 | H81 | 125.3° | 120.0° |
C7 | C8 | C9 | H82 | 125.3° | 120.0° |
C7 | C8 | H81 | H82 | 116.6° | 120.0° |
C7 | C8 | C9 | C10 | 165.1° | 180.0° |
C7 | C8 | C9 | H91 | 39.8° | 60.0° |
C7 | C8 | C9 | H92 | 69.6° | 60.0° |
H71 | C7 | C8 | C9 | 114.1° | 60.0° |
H71 | C7 | C8 | H81 | 120.6° | 180.0° |
H71 | C7 | C8 | H82 | 11.2° | 60.0° |
H72 | C7 | C8 | C9 | 4.5° | 60.0° |
H72 | C7 | C8 | H81 | 129.8° | 60.0° |
H72 | C7 | C8 | H82 | 120.8° | 180.0° |
C9 | C8 | H81 | H82 | 116.7° | 120.0° |
C8 | C9 | C10 | H91 | 125.3° | 120.0° |
C8 | C9 | C10 | H92 | 125.2° | 120.0° |
C8 | C9 | H91 | H92 | 116.3° | 120.1° |
C8 | C9 | C10 | H101 | 180.0° | 180.0° |
C8 | C9 | C10 | H102 | 54.7° | 60.0° |
C8 | C9 | C10 | H103 | 54.7° | 60.0° |
H81 | C8 | C9 | C10 | 69.6° | 60.0° |
H81 | C8 | C9 | H91 | 165.1° | 180.0° |
H81 | C8 | C9 | H92 | 55.6° | 59.9° |
H82 | C8 | C9 | C10 | 39.8° | 60.0° |
H82 | C8 | C9 | H91 | 85.4° | 59.9° |
H82 | C8 | C9 | H92 | 165.1° | 180.0° |
C10 | C9 | H91 | H92 | 116.4° | 119.9° |
C9 | C10 | H101 | H102 | 125.3° | 120.1° |
C9 | C10 | H101 | H103 | 125.3° | 120.1° |
C9 | C10 | H102 | H103 | 116.3° | 120.0° |
H91 | C9 | C10 | H101 | 54.8° | 60.0° |
H91 | C9 | C10 | H102 | 180.0° | 60.0° |
H91 | C9 | C10 | H103 | 70.6° | 180.0° |
H92 | C9 | C10 | H101 | 54.7° | 60.0° |
H92 | C9 | C10 | H102 | 70.5° | 180.0° |
H92 | C9 | C10 | H103 | 179.9° | 60.0° |
H101 | C10 | H102 | H103 | 116.4° | 119.9° |