BBU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C1 | sing | 1.96Å | 1.93Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C4 | H43 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C1 | C2 | 114.3° | 109.5° |
| BR1 | C1 | H11 | 110.4° | 109.5° |
| BR1 | C1 | H12 | 110.5° | 109.5° |
| C2 | C1 | H11 | 110.4° | 109.4° |
| C2 | C1 | H12 | 110.4° | 109.4° |
| C1 | C2 | C3 | 109.4° | 109.5° |
| C1 | C2 | H21 | 112.2° | 109.5° |
| C1 | C2 | H22 | 112.2° | 109.5° |
| H11 | C1 | H12 | 99.8° | 109.5° |
| C3 | C2 | H21 | 112.2° | 109.5° |
| C3 | C2 | H22 | 112.2° | 109.5° |
| C2 | C3 | C4 | 108.9° | 109.5° |
| C2 | C3 | H31 | 112.4° | 109.5° |
| C2 | C3 | H32 | 112.4° | 109.5° |
| H21 | C2 | H22 | 98.2° | 109.4° |
| C4 | C3 | H31 | 112.4° | 109.4° |
| C4 | C3 | H32 | 112.5° | 109.4° |
| C3 | C4 | H41 | 112.4° | 109.5° |
| C3 | C4 | H42 | 108.8° | 109.5° |
| C3 | C4 | H43 | 112.4° | 109.5° |
| H31 | C3 | H32 | 98.0° | 109.5° |
| H41 | C4 | H42 | 112.4° | 109.5° |
| H41 | C4 | H43 | 98.0° | 109.5° |
| H42 | C4 | H43 | 112.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C1 | C2 | H11 | 125.3° | 120.0° |
| BR1 | C1 | C2 | H12 | 125.3° | 120.0° |
| BR1 | C1 | H11 | H12 | 116.3° | 120.0° |
| BR1 | C1 | C2 | C3 | 179.8° | 180.0° |
| BR1 | C1 | C2 | H21 | 54.5° | 60.0° |
| BR1 | C1 | C2 | H22 | 54.9° | 60.0° |
| C2 | C1 | H11 | H12 | 116.3° | 120.0° |
| C1 | C2 | C3 | H21 | 125.3° | 120.0° |
| C1 | C2 | C3 | H22 | 125.3° | 120.0° |
| C1 | C2 | H21 | H22 | 118.1° | 120.0° |
| C1 | C2 | C3 | C4 | 119.9° | 180.0° |
| C1 | C2 | C3 | H31 | 114.8° | 60.0° |
| C1 | C2 | C3 | H32 | 5.3° | 60.0° |
| H11 | C1 | C2 | C3 | 54.9° | 60.0° |
| H11 | C1 | C2 | H21 | 179.8° | 180.0° |
| H11 | C1 | C2 | H22 | 70.3° | 60.0° |
| H12 | C1 | C2 | C3 | 54.5° | 60.0° |
| H12 | C1 | C2 | H21 | 70.7° | 60.0° |
| H12 | C1 | C2 | H22 | 179.8° | 180.0° |
| C3 | C2 | H21 | H22 | 118.1° | 120.0° |
| C2 | C3 | C4 | H31 | 125.2° | 120.0° |
| C2 | C3 | C4 | H32 | 125.3° | 120.0° |
| C2 | C3 | H31 | H32 | 118.3° | 120.0° |
| C2 | C3 | C4 | H41 | 54.8° | 180.0° |
| C2 | C3 | C4 | H42 | 180.0° | 60.0° |
| C2 | C3 | C4 | H43 | 54.8° | 60.0° |
| H21 | C2 | C3 | C4 | 5.3° | 60.0° |
| H21 | C2 | C3 | H31 | 119.9° | 180.0° |
| H21 | C2 | C3 | H32 | 130.6° | 60.0° |
| H22 | C2 | C3 | C4 | 114.8° | 60.0° |
| H22 | C2 | C3 | H31 | 10.4° | 60.0° |
| H22 | C2 | C3 | H32 | 119.9° | 180.0° |
| C4 | C3 | H31 | H32 | 118.4° | 120.0° |
| C3 | C4 | H41 | H42 | 123.3° | 120.0° |
| C3 | C4 | H41 | H43 | 118.4° | 120.0° |
| C3 | C4 | H42 | H43 | 125.2° | 120.0° |
| H31 | C3 | C4 | H41 | NaN° | 60.0° |
| H31 | C3 | C4 | H42 | 54.7° | 60.0° |
| H31 | C3 | C4 | H43 | 70.5° | 180.0° |
| H32 | C3 | C4 | H41 | 70.5° | 60.0° |
| H32 | C3 | C4 | H42 | 54.8° | 180.0° |
| H32 | C3 | C4 | H43 | 180.0° | 60.0° |
| H41 | C4 | H42 | H43 | 109.5° | 120.0° |
