NBU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | H11 | sing | 1.09Å | 1.09Å | |
| C1 | H12 | sing | 1.09Å | 1.09Å | |
| C1 | H13 | sing | 1.09Å | 1.12Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | H21 | sing | 1.09Å | 1.09Å | |
| C2 | H22 | sing | 1.09Å | 1.09Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | H31 | sing | 1.09Å | 1.09Å | |
| C3 | H32 | sing | 1.09Å | 1.09Å | |
| C4 | H41 | sing | 1.09Å | 1.09Å | |
| C4 | H42 | sing | 1.09Å | 1.09Å | |
| C4 | H43 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H11 | 109.3° | 109.4° |
| C2 | C1 | H12 | 108.4° | 109.5° |
| C2 | C1 | H13 | 110.5° | 109.4° |
| C1 | C2 | C3 | 114.2° | 109.5° |
| C1 | C2 | H21 | 108.3° | 109.5° |
| C1 | C2 | H22 | 108.6° | 109.5° |
| H11 | C1 | H12 | 108.5° | 109.5° |
| H11 | C1 | H13 | 1.3° | 109.5° |
| H12 | C1 | H13 | 107.5° | 109.5° |
| C3 | C2 | H21 | 108.4° | 109.4° |
| C3 | C2 | H22 | 108.8° | 109.4° |
| C2 | C3 | C4 | 112.6° | 109.5° |
| C2 | C3 | H31 | 107.2° | 109.4° |
| C2 | C3 | H32 | 110.4° | 109.4° |
| H21 | C2 | H22 | 108.3° | 109.5° |
| C4 | C3 | H31 | 108.9° | 109.5° |
| C4 | C3 | H32 | 109.4° | 109.5° |
| C3 | C4 | H41 | 110.0° | 109.5° |
| C3 | C4 | H42 | 109.5° | 109.4° |
| C3 | C4 | H43 | 111.1° | 109.4° |
| H31 | C3 | H32 | 108.3° | 109.5° |
| H41 | C4 | H42 | 108.4° | 109.5° |
| H41 | C4 | H43 | 90.0° | 109.5° |
| H42 | C4 | H43 | 19.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H11 | H12 | 118.0° | 120.0° |
| C2 | C1 | H11 | H13 | 158.1° | 120.0° |
| C2 | C1 | H12 | H13 | 119.4° | 120.0° |
| C1 | C2 | C3 | H21 | 120.9° | 120.0° |
| C1 | C2 | C3 | H22 | 121.5° | 120.0° |
| C1 | C2 | H21 | H22 | 117.6° | 120.0° |
| C1 | C2 | C3 | C4 | 63.6° | 180.0° |
| C1 | C2 | C3 | H31 | 176.7° | 60.0° |
| C1 | C2 | C3 | H32 | 58.9° | 60.0° |
| H11 | C1 | H12 | H13 | 0.9° | 120.0° |
| H11 | C1 | C2 | C3 | 54.2° | 60.0° |
| H11 | C1 | C2 | H21 | 66.7° | 180.0° |
| H11 | C1 | C2 | H22 | 175.8° | 60.0° |
| H12 | C1 | C2 | C3 | 172.3° | 180.0° |
| H12 | C1 | C2 | H21 | 51.3° | 60.0° |
| H12 | C1 | C2 | H22 | 66.1° | 60.0° |
| H13 | C1 | C2 | C3 | 54.7° | 60.0° |
| H13 | C1 | C2 | H21 | 66.2° | 60.0° |
| H13 | C1 | C2 | H22 | 176.3° | 180.0° |
| C3 | C2 | H21 | H22 | 117.9° | 119.9° |
| C2 | C3 | C4 | H31 | 118.7° | 120.0° |
| C2 | C3 | C4 | H32 | 123.1° | 120.0° |
| C2 | C3 | H31 | H32 | 119.1° | 119.9° |
| C2 | C3 | C4 | H41 | 43.3° | 180.0° |
| C2 | C3 | C4 | H42 | 75.8° | 60.0° |
| C2 | C3 | C4 | H43 | 54.7° | 60.0° |
| H21 | C2 | C3 | C4 | 57.2° | 60.0° |
| H21 | C2 | C3 | H31 | 62.5° | NaN° |
| H21 | C2 | C3 | H32 | 179.8° | 60.0° |
| H22 | C2 | C3 | C4 | 174.9° | 60.0° |
| H22 | C2 | C3 | H31 | 55.2° | 60.0° |
| H22 | C2 | C3 | H32 | 62.6° | NaN° |
| C4 | C3 | H31 | H32 | 118.9° | 120.0° |
| C3 | C4 | H41 | H42 | 119.7° | 120.0° |
| C3 | C4 | H41 | H43 | 112.5° | 120.0° |
| C3 | C4 | H42 | H43 | 98.1° | 120.0° |
| H31 | C3 | C4 | H41 | 75.5° | 60.0° |
| H31 | C3 | C4 | H42 | 165.5° | 180.0° |
| H31 | C3 | C4 | H43 | 173.5° | 60.0° |
| H32 | C3 | C4 | H41 | 166.4° | 60.0° |
| H32 | C3 | C4 | H42 | 47.3° | 60.0° |
| H32 | C3 | C4 | H43 | 68.4° | 180.0° |
| H41 | C4 | H42 | H43 | 21.9° | 120.0° |
