OCT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C1 | H13 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.56Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C6 | C7 | sing | 1.53Å | 1.56Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C8 | H83 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H11 | 114.0° | 109.5° |
| C2 | C1 | H12 | 110.5° | 109.5° |
| C2 | C1 | H13 | 110.6° | 109.5° |
| C1 | C2 | C3 | 114.0° | 109.5° |
| C1 | C2 | H21 | 110.5° | 109.5° |
| C1 | C2 | H22 | 110.5° | 109.5° |
| H11 | C1 | H12 | 110.5° | 109.4° |
| H11 | C1 | H13 | 110.5° | 109.5° |
| H12 | C1 | H13 | 99.8° | 109.4° |
| C3 | C2 | H21 | 110.6° | 109.5° |
| C3 | C2 | H22 | 110.6° | 109.5° |
| C2 | C3 | C4 | 114.6° | 109.5° |
| C2 | C3 | H31 | 110.3° | 109.5° |
| C2 | C3 | H32 | 110.3° | 109.5° |
| H21 | C2 | H22 | 99.7° | 109.5° |
| C4 | C3 | H31 | 110.4° | 109.4° |
| C4 | C3 | H32 | 110.4° | 109.4° |
| C3 | C4 | C5 | 114.7° | 109.5° |
| C3 | C4 | H41 | 110.3° | 109.5° |
| C3 | C4 | H42 | 110.3° | 109.5° |
| H31 | C3 | H32 | 100.0° | 109.5° |
| C5 | C4 | H41 | 110.3° | 109.4° |
| C5 | C4 | H42 | 110.3° | 109.4° |
| C4 | C5 | C6 | 115.7° | 109.5° |
| C4 | C5 | H51 | 109.9° | 109.4° |
| C4 | C5 | H52 | 109.9° | 109.4° |
| H41 | C4 | H42 | 99.9° | 109.5° |
| C6 | C5 | H51 | 110.0° | 109.5° |
| C6 | C5 | H52 | 110.0° | 109.5° |
| C5 | C6 | C7 | 114.1° | 109.5° |
| C5 | C6 | H61 | 110.5° | 109.4° |
| C5 | C6 | H62 | 110.5° | 109.4° |
| H51 | C5 | H52 | 100.3° | 109.5° |
| C7 | C6 | H61 | 110.5° | 109.5° |
| C7 | C6 | H62 | 110.5° | 109.5° |
| C6 | C7 | C8 | 113.9° | 109.5° |
| C6 | C7 | H71 | 110.6° | 109.5° |
| C6 | C7 | H72 | 110.6° | 109.5° |
| H61 | C6 | H62 | 99.8° | 109.5° |
| C8 | C7 | H71 | 110.6° | 109.5° |
| C8 | C7 | H72 | 110.6° | 109.5° |
| C7 | C8 | H81 | 113.9° | 109.5° |
| C7 | C8 | H82 | 110.6° | 109.5° |
| C7 | C8 | H83 | 110.6° | 109.5° |
| H71 | C7 | H72 | 99.7° | 109.5° |
| H81 | C8 | H82 | 110.6° | 109.4° |
| H81 | C8 | H83 | 110.6° | 109.4° |
| H82 | C8 | H83 | 99.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H11 | H12 | 125.2° | 120.0° |
| C2 | C1 | H11 | H13 | 125.3° | 120.0° |
| C2 | C1 | H12 | H13 | 116.4° | 120.0° |
| C1 | C2 | C3 | H21 | 125.2° | 120.0° |
| C1 | C2 | C3 | H22 | 125.3° | 120.0° |
| C1 | C2 | H21 | H22 | 116.3° | 120.0° |
| C1 | C2 | C3 | C4 | 159.4° | 180.0° |
| C1 | C2 | C3 | H31 | 34.1° | 60.0° |
| C1 | C2 | C3 | H32 | 75.4° | 60.0° |
| H11 | C1 | H12 | H13 | 116.4° | 120.0° |
| H11 | C1 | C2 | C3 | 180.0° | 60.0° |
| H11 | C1 | C2 | H21 | 54.7° | 180.0° |
| H11 | C1 | C2 | H22 | 54.7° | 60.0° |
| H12 | C1 | C2 | C3 | 54.8° | 180.0° |
| H12 | C1 | C2 | H21 | 70.5° | 60.0° |
| H12 | C1 | C2 | H22 | 179.9° | 60.0° |
| H13 | C1 | C2 | C3 | 54.7° | 60.0° |
| H13 | C1 | C2 | H21 | 180.0° | 60.0° |
| H13 | C1 | C2 | H22 | 70.6° | 180.0° |
| C3 | C2 | H21 | H22 | 116.5° | 120.0° |
| C2 | C3 | C4 | H31 | 125.2° | 120.0° |
| C2 | C3 | C4 | H32 | 125.2° | 120.0° |
| C2 | C3 | H31 | H32 | 116.2° | 120.0° |
| C2 | C3 | C4 | C5 | 157.7° | 180.0° |
| C2 | C3 | C4 | H41 | 32.4° | 60.0° |
| C2 | C3 | C4 | H42 | 77.0° | 60.0° |
| H21 | C2 | C3 | C4 | 75.4° | 60.0° |
| H21 | C2 | C3 | H31 | 159.3° | 179.9° |
| H21 | C2 | C3 | H32 | 49.9° | 60.0° |
| H22 | C2 | C3 | C4 | 34.1° | 60.0° |
| H22 | C2 | C3 | H31 | 91.2° | 60.0° |
| H22 | C2 | C3 | H32 | 159.3° | 179.9° |
| C4 | C3 | H31 | H32 | 116.2° | 119.9° |
| C3 | C4 | C5 | H41 | 125.3° | 120.0° |
| C3 | C4 | C5 | H42 | 125.3° | 120.0° |
| C3 | C4 | H41 | H42 | 116.1° | 120.0° |
| C3 | C4 | C5 | C6 | 133.7° | 180.0° |
| C3 | C4 | C5 | H51 | 8.4° | 60.0° |
| C3 | C4 | C5 | H52 | 101.0° | 60.0° |
| H31 | C3 | C4 | C5 | 77.1° | 60.0° |
| H31 | C3 | C4 | H41 | 157.6° | 180.0° |
| H31 | C3 | C4 | H42 | 48.2° | 60.0° |
| H32 | C3 | C4 | C5 | 32.4° | 60.0° |
| H32 | C3 | C4 | H41 | 92.9° | 60.0° |
| H32 | C3 | C4 | H42 | 157.8° | 180.0° |
| C5 | C4 | H41 | H42 | 116.2° | 119.9° |
| C4 | C5 | C6 | H51 | 125.3° | 120.0° |
| C4 | C5 | C6 | H52 | 125.2° | 120.0° |
| C4 | C5 | H51 | H52 | 115.7° | 119.9° |
| C4 | C5 | C6 | C7 | 127.4° | 180.0° |
| C4 | C5 | C6 | H61 | 2.2° | 60.0° |
| C4 | C5 | C6 | H62 | 107.3° | 60.0° |
| H41 | C4 | C5 | C6 | 101.0° | 60.0° |
| H41 | C4 | C5 | H51 | 133.7° | 180.0° |
| H41 | C4 | C5 | H52 | 24.2° | 60.0° |
| H42 | C4 | C5 | C6 | 8.4° | 60.0° |
| H42 | C4 | C5 | H51 | 116.9° | 60.0° |
| H42 | C4 | C5 | H52 | 133.7° | 180.0° |
| C6 | C5 | H51 | H52 | 115.8° | 120.0° |
| C5 | C6 | C7 | H61 | 125.2° | 120.0° |
| C5 | C6 | C7 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H62 | 116.3° | 119.9° |
| C5 | C6 | C7 | C8 | 168.0° | 180.0° |
| C5 | C6 | C7 | H71 | 66.7° | 60.0° |
| C5 | C6 | C7 | H72 | 42.8° | 60.0° |
| H51 | C5 | C6 | C7 | 107.3° | 60.0° |
| H51 | C5 | C6 | H61 | 127.5° | 180.0° |
| H51 | C5 | C6 | H62 | 18.0° | 60.0° |
| H52 | C5 | C6 | C7 | 2.2° | 60.0° |
| H52 | C5 | C6 | H61 | 123.0° | 60.0° |
| H52 | C5 | C6 | H62 | 127.5° | 180.0° |
| C7 | C6 | H61 | H62 | 116.4° | 120.0° |
| C6 | C7 | C8 | H71 | 125.3° | 120.0° |
| C6 | C7 | C8 | H72 | 125.2° | 120.0° |
| C6 | C7 | H71 | H72 | 116.4° | 120.0° |
| C6 | C7 | C8 | H81 | 180.0° | 180.0° |
| C6 | C7 | C8 | H82 | 54.8° | 60.0° |
| C6 | C7 | C8 | H83 | 54.7° | 60.0° |
| H61 | C6 | C7 | C8 | 42.8° | 60.0° |
| H61 | C6 | C7 | H71 | 168.1° | 179.9° |
| H61 | C6 | C7 | H72 | 82.4° | 60.0° |
| H62 | C6 | C7 | C8 | 66.7° | 60.0° |
| H62 | C6 | C7 | H71 | 58.6° | 60.0° |
| H62 | C6 | C7 | H72 | 168.0° | 179.9° |
| C8 | C7 | H71 | H72 | 116.4° | 120.0° |
| C7 | C8 | H81 | H82 | 125.2° | 120.0° |
| C7 | C8 | H81 | H83 | 125.3° | 120.0° |
| C7 | C8 | H82 | H83 | 116.4° | 120.0° |
| H71 | C7 | C8 | H81 | 54.8° | 60.0° |
| H71 | C7 | C8 | H82 | 180.0° | 180.0° |
| H71 | C7 | C8 | H83 | 70.5° | 60.0° |
| H72 | C7 | C8 | H81 | 54.8° | 60.0° |
| H72 | C7 | C8 | H82 | 70.4° | 60.0° |
| H72 | C7 | C8 | H83 | 179.9° | 180.0° |
| H81 | C8 | H82 | H83 | 116.5° | 119.9° |
