HEX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C1 | H13 | sing | 1.09Å | 1.12Å | |
| 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 | 1.52Å | |
| 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 | 1.12Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C6 | H63 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H11 | 111.0° | 109.5° |
| C2 | C1 | H12 | 111.6° | 109.6° |
| C2 | C1 | H13 | 111.6° | 109.5° |
| C1 | C2 | C3 | 111.0° | 109.5° |
| C1 | C2 | H21 | 111.7° | 109.5° |
| C1 | C2 | H22 | 111.7° | 109.5° |
| H11 | C1 | H12 | 111.7° | 109.4° |
| H11 | C1 | H13 | 111.6° | 109.5° |
| H12 | C1 | H13 | 98.8° | 109.4° |
| C3 | C2 | H21 | 111.6° | 109.5° |
| C3 | C2 | H22 | 111.6° | 109.5° |
| C2 | C3 | C4 | 111.4° | 109.5° |
| C2 | C3 | H31 | 111.5° | 109.5° |
| C2 | C3 | H32 | 111.5° | 109.5° |
| H21 | C2 | H22 | 98.7° | 109.5° |
| C4 | C3 | H31 | 111.5° | 109.4° |
| C4 | C3 | H32 | 111.5° | 109.4° |
| C3 | C4 | C5 | 111.8° | 109.5° |
| C3 | C4 | H41 | 111.4° | 109.4° |
| C3 | C4 | H42 | 111.4° | 109.4° |
| H31 | C3 | H32 | 99.0° | 109.5° |
| C5 | C4 | H41 | 111.4° | 109.5° |
| C5 | C4 | H42 | 111.4° | 109.5° |
| C4 | C5 | C6 | 110.9° | 109.5° |
| C4 | C5 | H51 | 111.7° | 109.5° |
| C4 | C5 | H52 | 111.7° | 109.5° |
| H41 | C4 | H42 | 98.9° | 109.5° |
| C6 | C5 | H51 | 111.7° | 109.5° |
| C6 | C5 | H52 | 111.7° | 109.5° |
| C5 | C6 | H61 | 110.9° | 109.6° |
| C5 | C6 | H62 | 111.7° | 109.5° |
| C5 | C6 | H63 | 111.7° | 109.5° |
| H51 | C5 | H52 | 98.7° | 109.5° |
| H61 | C6 | H62 | 111.7° | 109.4° |
| H61 | C6 | H63 | 111.6° | 109.4° |
| H62 | C6 | H63 | 98.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H11 | H12 | 125.3° | 120.1° |
| C2 | C1 | H11 | H13 | 125.2° | 120.0° |
| C2 | C1 | H12 | H13 | 117.6° | 120.0° |
| C1 | C2 | C3 | H21 | 125.3° | 120.0° |
| C1 | C2 | C3 | H22 | 125.3° | 120.0° |
| C1 | C2 | H21 | H22 | 117.6° | 120.0° |
| C1 | C2 | C3 | C4 | 163.9° | 180.0° |
| C1 | C2 | C3 | H31 | 38.7° | 60.0° |
| C1 | C2 | C3 | H32 | 70.8° | 60.0° |
| H11 | C1 | H12 | H13 | 117.5° | 119.9° |
| H11 | C1 | C2 | C3 | 180.0° | 60.0° |
| H11 | C1 | C2 | H21 | 54.8° | 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 | 180.0° | 60.0° |
| H13 | C1 | C2 | C3 | 54.8° | 60.0° |
| H13 | C1 | C2 | H21 | 179.9° | 60.0° |
| H13 | C1 | C2 | H22 | 70.5° | 180.0° |
| C3 | C2 | H21 | H22 | 117.5° | 120.0° |
| C2 | C3 | C4 | H31 | 125.2° | 120.0° |
| C2 | C3 | C4 | H32 | 125.3° | 120.0° |
| C2 | C3 | H31 | H32 | 117.4° | 120.0° |
| C2 | C3 | C4 | C5 | 170.7° | 180.0° |
| C2 | C3 | C4 | H41 | 64.0° | 60.0° |
| C2 | C3 | C4 | H42 | 45.4° | 60.0° |
| H21 | C2 | C3 | C4 | 70.8° | 60.0° |
| H21 | C2 | C3 | H31 | 164.0° | 180.0° |
| H21 | C2 | C3 | H32 | 54.5° | 60.0° |
| H22 | C2 | C3 | C4 | 38.7° | 60.0° |
| H22 | C2 | C3 | H31 | 86.6° | 60.0° |
| H22 | C2 | C3 | H32 | 163.9° | 180.0° |
| C4 | C3 | H31 | H32 | 117.4° | 119.9° |
| C3 | C4 | C5 | H41 | 125.3° | 120.0° |
| C3 | C4 | C5 | H42 | 125.3° | 120.0° |
| C3 | C4 | H41 | H42 | 117.3° | 119.9° |
| C3 | C4 | C5 | C6 | 178.6° | 180.0° |
| C3 | C4 | C5 | H51 | 56.2° | 60.0° |
| C3 | C4 | C5 | H52 | 53.3° | 60.0° |
| H31 | C3 | C4 | C5 | 45.4° | 60.0° |
| H31 | C3 | C4 | H41 | 170.7° | 180.0° |
| H31 | C3 | C4 | H42 | 79.8° | 60.1° |
| H32 | C3 | C4 | C5 | 64.1° | 60.0° |
| H32 | C3 | C4 | H41 | 61.2° | 60.1° |
| H32 | C3 | C4 | H42 | 170.7° | 180.0° |
| C5 | C4 | H41 | H42 | 117.2° | 120.0° |
| C4 | C5 | C6 | H51 | 125.3° | 120.0° |
| C4 | C5 | C6 | H52 | 125.3° | 120.0° |
| C4 | C5 | H51 | H52 | 117.6° | 120.0° |
| C4 | C5 | C6 | H61 | 179.9° | 180.0° |
| C4 | C5 | C6 | H62 | 54.7° | 60.0° |
| C4 | C5 | C6 | H63 | 54.7° | 60.0° |
| H41 | C4 | C5 | C6 | 53.3° | 60.0° |
| H41 | C4 | C5 | H51 | 178.5° | 180.0° |
| H41 | C4 | C5 | H52 | 72.0° | 60.0° |
| H42 | C4 | C5 | C6 | 56.1° | 60.0° |
| H42 | C4 | C5 | H51 | 69.1° | 60.0° |
| H42 | C4 | C5 | H52 | 178.6° | 180.0° |
| C6 | C5 | H51 | H52 | 117.6° | 120.0° |
| C5 | C6 | H61 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H63 | 125.2° | 120.0° |
| C5 | C6 | H62 | H63 | 117.6° | 120.0° |
| H51 | C5 | C6 | H61 | 54.7° | 60.0° |
| H51 | C5 | C6 | H62 | 180.0° | 180.0° |
| H51 | C5 | C6 | H63 | 70.5° | 60.0° |
| H52 | C5 | C6 | H61 | 54.8° | 60.0° |
| H52 | C5 | C6 | H62 | 70.6° | 60.0° |
| H52 | C5 | C6 | H63 | 180.0° | 180.0° |
| H61 | C6 | H62 | H63 | 117.5° | 119.9° |
