3OL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.31Å | 1.56Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.51Å | 1.59Å | |
| C2 | H21 | sing | 1.08Å | 1.08Å | |
| C3 | O1 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | sing | 1.53Å | 1.61Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C4 | C5 | sing | 1.53Å | 1.48Å | |
| 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 | 1.49Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H11 | 120.0° | 120.0° |
| C2 | C1 | H12 | 120.0° | 120.0° |
| C1 | C2 | C3 | 108.9° | 120.0° |
| C1 | C2 | H21 | 125.5° | 120.0° |
| H11 | C1 | H12 | 120.0° | 120.0° |
| C3 | C2 | H21 | 125.5° | 120.0° |
| C2 | C3 | O1 | 118.6° | 109.5° |
| C2 | C3 | C4 | 114.3° | 109.5° |
| C2 | C3 | H31 | 96.4° | 109.4° |
| O1 | C3 | C4 | 123.2° | 109.5° |
| O1 | C3 | H31 | 97.1° | 109.4° |
| C3 | O1 | HO1 | 109.5° | 114.0° |
| C4 | C3 | H31 | 96.3° | 109.5° |
| C3 | C4 | C5 | 120.5° | 109.5° |
| C3 | C4 | H41 | 106.6° | 109.5° |
| C3 | C4 | H42 | 106.7° | 109.5° |
| C5 | C4 | H41 | 106.6° | 109.5° |
| C5 | C4 | H42 | 106.6° | 109.4° |
| C4 | C5 | C6 | 106.7° | 109.5° |
| C4 | C5 | H51 | 110.2° | 109.4° |
| C4 | C5 | H52 | 110.2° | 109.4° |
| H41 | C4 | H42 | 109.5° | 109.5° |
| C6 | C5 | H51 | 110.2° | 109.5° |
| C6 | C5 | H52 | 110.2° | 109.5° |
| C5 | C6 | C7 | 114.0° | 109.5° |
| C5 | C6 | H61 | 108.3° | 109.5° |
| C5 | C6 | H62 | 108.3° | 109.5° |
| H51 | C5 | H52 | 109.5° | 109.5° |
| C7 | C6 | H61 | 108.3° | 109.4° |
| C7 | C6 | H62 | 108.3° | 109.4° |
| C6 | C7 | C8 | 114.3° | 109.5° |
| C6 | C7 | H71 | 108.3° | 109.5° |
| C6 | C7 | H72 | 108.3° | 109.4° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| C8 | C7 | H71 | 108.3° | 109.5° |
| C8 | C7 | H72 | 108.2° | 109.5° |
| C7 | C8 | H81 | 109.5° | 109.5° |
| C7 | C8 | H82 | 109.5° | 109.5° |
| C7 | C8 | H83 | 109.5° | 109.5° |
| H71 | C7 | H72 | 109.5° | 109.5° |
| H81 | C8 | H82 | 109.4° | 109.4° |
| H81 | C8 | H83 | 109.4° | 109.5° |
| H82 | C8 | H83 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H11 | H12 | 180.0° | 179.7° |
| C1 | C2 | C3 | H21 | 180.0° | 179.9° |
| C1 | C2 | C3 | O1 | 154.5° | 119.9° |
| C1 | C2 | C3 | C4 | 3.9° | 120.0° |
| C1 | C2 | C3 | H31 | 103.8° | 0.0° |
| H11 | C1 | C2 | C3 | 0.0° | 180.0° |
| H11 | C1 | C2 | H21 | 180.0° | 0.1° |
| H12 | C1 | C2 | C3 | 180.0° | 0.3° |
| H12 | C1 | C2 | H21 | 0.0° | 179.8° |
| C2 | C3 | O1 | C4 | 156.4° | 120.0° |
| C2 | C3 | O1 | H31 | 101.2° | 119.9° |
| C2 | C3 | C4 | H31 | 99.9° | 120.0° |
| C2 | C3 | O1 | HO1 | 180.0° | 60.0° |
| C2 | C3 | C4 | C5 | 155.4° | 175.0° |
| C2 | C3 | C4 | H41 | 83.1° | 55.0° |
| C2 | C3 | C4 | H42 | 33.8° | 65.0° |
| H21 | C2 | C3 | O1 | 25.5° | 60.0° |
| H21 | C2 | C3 | C4 | 176.1° | 60.1° |
| H21 | C2 | C3 | H31 | 76.2° | 179.9° |
| O1 | C3 | C4 | H31 | 102.7° | 120.0° |
| O1 | C3 | C4 | C5 | 2.0° | 65.0° |
| O1 | C3 | C4 | H41 | 119.5° | 175.0° |
| O1 | C3 | C4 | H42 | 123.5° | 55.0° |
| C4 | C3 | O1 | HO1 | 23.6° | 60.0° |
| C3 | C4 | C5 | H41 | 121.5° | 120.0° |
| C3 | C4 | C5 | H42 | 121.5° | 120.0° |
| C3 | C4 | H41 | H42 | 115.1° | 120.0° |
| C3 | C4 | C5 | C6 | 173.6° | 180.0° |
| C3 | C4 | C5 | H51 | 66.9° | 60.0° |
| C3 | C4 | C5 | H52 | 54.0° | 60.0° |
| H31 | C3 | O1 | HO1 | 78.7° | 179.9° |
| H31 | C3 | C4 | C5 | 104.7° | 55.0° |
| H31 | C3 | C4 | H41 | 16.8° | 65.0° |
| H31 | C3 | C4 | H42 | 133.8° | 175.0° |
| C5 | C4 | H41 | H42 | 115.0° | 120.0° |
| C4 | C5 | C6 | H51 | 119.6° | 120.0° |
| C4 | C5 | C6 | H52 | 119.6° | 120.0° |
| C4 | C5 | H51 | H52 | 121.3° | 120.0° |
| C4 | C5 | C6 | C7 | 179.6° | 180.0° |
| C4 | C5 | C6 | H61 | 58.9° | 60.0° |
| C4 | C5 | C6 | H62 | 59.8° | 60.0° |
| H41 | C4 | C5 | C6 | 52.0° | 60.0° |
| H41 | C4 | C5 | H51 | 171.6° | 180.0° |
| H41 | C4 | C5 | H52 | 67.5° | 60.0° |
| H42 | C4 | C5 | C6 | 64.9° | 60.0° |
| H42 | C4 | C5 | H51 | 54.7° | 60.0° |
| H42 | C4 | C5 | H52 | 175.6° | 180.0° |
| C6 | C5 | H51 | H52 | 121.3° | 120.1° |
| C5 | C6 | C7 | H61 | 120.7° | 120.0° |
| C5 | C6 | C7 | H62 | 120.7° | 120.0° |
| C5 | C6 | H61 | H62 | 117.9° | 120.1° |
| C5 | C6 | C7 | C8 | 176.2° | 180.0° |
| C5 | C6 | C7 | H71 | 63.0° | 60.0° |
| C5 | C6 | C7 | H72 | 55.6° | 60.0° |
| H51 | C5 | C6 | C7 | 60.9° | 60.0° |
| H51 | C5 | C6 | H61 | 178.4° | 180.0° |
| H51 | C5 | C6 | H62 | 59.8° | 59.9° |
| H52 | C5 | C6 | C7 | 60.0° | 60.0° |
| H52 | C5 | C6 | H61 | 60.7° | 59.9° |
| H52 | C5 | C6 | H62 | 179.3° | 180.0° |
| C7 | C6 | H61 | H62 | 118.0° | 120.0° |
| C6 | C7 | C8 | H71 | 120.7° | 120.0° |
| C6 | C7 | C8 | H72 | 120.7° | 120.0° |
| C6 | C7 | H71 | H72 | 117.8° | 120.0° |
| C6 | C7 | C8 | H81 | 180.0° | 180.0° |
| C6 | C7 | C8 | H82 | 60.0° | 60.0° |
| C6 | C7 | C8 | H83 | 60.0° | 60.0° |
| H61 | C6 | C7 | C8 | 55.6° | 60.0° |
| H61 | C6 | C7 | H71 | 176.3° | 180.0° |
| H61 | C6 | C7 | H72 | 65.1° | 60.0° |
| H62 | C6 | C7 | C8 | 63.1° | 60.0° |
| H62 | C6 | C7 | H71 | 57.6° | 60.0° |
| H62 | C6 | C7 | H72 | 176.2° | 180.0° |
| C8 | C7 | H71 | H72 | 117.8° | 120.0° |
| C7 | C8 | H81 | H82 | 120.0° | 120.1° |
| C7 | C8 | H81 | H83 | 120.0° | 120.0° |
| C7 | C8 | H82 | H83 | 120.0° | 120.0° |
| H71 | C7 | C8 | H81 | 59.3° | 60.0° |
| H71 | C7 | C8 | H82 | 179.3° | 180.0° |
| H71 | C7 | C8 | H83 | 60.7° | 60.0° |
| H72 | C7 | C8 | H81 | 59.3° | 60.0° |
| H72 | C7 | C8 | H82 | 60.7° | 60.0° |
| H72 | C7 | C8 | H83 | 179.3° | NaN° |
| H81 | C8 | H82 | H83 | 119.9° | 120.0° |
