3BB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C2 | sing | 1.89Å | 1.92Å | |
| C1 | C2 | doub | 1.31Å | 1.34Å | |
| C1 | H11 | sing | 1.08Å | 1.10Å | |
| C1 | H12 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C4 | O5 | sing | 1.43Å | 1.44Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C2 | C1 | 118.1° | 120.0° |
| BR1 | C2 | C3 | 119.7° | 120.0° |
| C2 | C1 | H11 | 118.1° | 119.9° |
| C2 | C1 | H12 | 122.2° | 120.1° |
| C1 | C2 | C3 | 122.2° | 119.9° |
| H11 | C1 | H12 | 119.7° | 120.0° |
| C2 | C3 | C4 | 113.1° | 109.4° |
| C2 | C3 | H31 | 110.9° | 109.5° |
| C2 | C3 | H32 | 110.9° | 109.5° |
| C4 | C3 | H31 | 110.9° | 109.4° |
| C4 | C3 | H32 | 110.9° | 109.5° |
| C3 | C4 | O5 | 109.6° | 109.5° |
| C3 | C4 | H41 | 112.2° | 109.5° |
| C3 | C4 | H42 | 112.1° | 109.5° |
| H31 | C3 | H32 | 99.4° | 109.5° |
| O5 | C4 | H41 | 112.1° | 109.5° |
| O5 | C4 | H42 | 112.2° | 109.4° |
| C4 | O5 | HO5 | 109.6° | 106.8° |
| H41 | C4 | H42 | 98.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C2 | C1 | C3 | 179.6° | 179.9° |
| BR1 | C2 | C1 | H11 | 180.0° | 0.0° |
| BR1 | C2 | C1 | H12 | 0.4° | 179.9° |
| BR1 | C2 | C3 | C4 | 80.2° | 90.1° |
| BR1 | C2 | C3 | H31 | 45.0° | 150.0° |
| BR1 | C2 | C3 | H32 | 154.5° | 29.9° |
| C2 | C1 | H11 | H12 | 179.6° | 180.0° |
| C1 | C2 | C3 | C4 | 100.2° | 90.0° |
| C1 | C2 | C3 | H31 | 134.6° | 29.9° |
| C1 | C2 | C3 | H32 | 25.1° | 150.0° |
| H11 | C1 | C2 | C3 | 0.4° | 180.0° |
| H12 | C1 | C2 | C3 | 180.0° | 0.0° |
| C2 | C3 | C4 | H31 | 125.3° | 120.0° |
| C2 | C3 | C4 | H32 | 125.3° | 120.0° |
| C2 | C3 | H31 | H32 | 116.8° | 120.0° |
| C2 | C3 | C4 | O5 | 179.9° | 180.0° |
| C2 | C3 | C4 | H41 | 54.7° | 60.0° |
| C2 | C3 | C4 | H42 | 54.8° | 60.0° |
| C4 | C3 | H31 | H32 | 116.8° | 120.0° |
| C3 | C4 | O5 | H41 | 125.3° | 120.0° |
| C3 | C4 | O5 | H42 | 125.2° | 120.1° |
| C3 | C4 | H41 | H42 | 118.0° | 120.1° |
| C3 | C4 | O5 | HO5 | 180.0° | 180.0° |
| H31 | C3 | C4 | O5 | 54.8° | 60.0° |
| H31 | C3 | C4 | H41 | 179.9° | 180.0° |
| H31 | C3 | C4 | H42 | 70.5° | 60.0° |
| H32 | C3 | C4 | O5 | 54.7° | 60.0° |
| H32 | C3 | C4 | H41 | 70.6° | 60.0° |
| H32 | C3 | C4 | H42 | 180.0° | 180.0° |
| O5 | C4 | H41 | H42 | 118.1° | 119.9° |
| H41 | C4 | O5 | HO5 | 54.7° | 60.0° |
| H42 | C4 | O5 | HO5 | 54.7° | 60.0° |
