1BP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C1 | sing | 1.96Å | 1.88Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C3 | H33 | sing | 1.09Å | 1.12Å | |
| O2 | HO21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C1 | C2 | 111.1° | 109.5° |
| BR | C1 | H11 | 111.6° | 109.4° |
| BR | C1 | H12 | 111.6° | 109.6° |
| C2 | C1 | H11 | 111.6° | 109.4° |
| C2 | C1 | H12 | 111.6° | 109.5° |
| C1 | C2 | C3 | 111.2° | 109.5° |
| C1 | C2 | O2 | 108.1° | 109.5° |
| C1 | C2 | H21 | 109.2° | 109.4° |
| H11 | C1 | H12 | 98.8° | 109.5° |
| C3 | C2 | O2 | 109.4° | 109.5° |
| C3 | C2 | H21 | 107.9° | 109.5° |
| C2 | C3 | H31 | 111.3° | 109.5° |
| C2 | C3 | H32 | 111.6° | 109.5° |
| C2 | C3 | H33 | 111.6° | 109.4° |
| O2 | C2 | H21 | 111.1° | 109.5° |
| C2 | O2 | HO21 | 108.1° | 106.8° |
| H31 | C3 | H32 | 111.6° | 109.5° |
| H31 | C3 | H33 | 111.5° | 109.4° |
| H32 | C3 | H33 | 98.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C1 | C2 | H11 | 125.3° | 119.9° |
| BR | C1 | C2 | H12 | 125.3° | 120.1° |
| BR | C1 | H11 | H12 | 117.5° | 120.1° |
| BR | C1 | C2 | C3 | 60.5° | 180.0° |
| BR | C1 | C2 | O2 | 179.4° | 59.9° |
| BR | C1 | C2 | H21 | 58.4° | 60.1° |
| C2 | C1 | H11 | H12 | 117.5° | 120.0° |
| C1 | C2 | C3 | O2 | 119.3° | 120.1° |
| C1 | C2 | C3 | H21 | 119.7° | 119.9° |
| C1 | C2 | O2 | H21 | 119.8° | 120.0° |
| C1 | C2 | C3 | H31 | 180.0° | 180.0° |
| C1 | C2 | C3 | H32 | 54.7° | 59.9° |
| C1 | C2 | C3 | H33 | 54.7° | 60.1° |
| C1 | C2 | O2 | HO21 | 179.9° | 60.0° |
| H11 | C1 | C2 | C3 | 64.7° | 60.1° |
| H11 | C1 | C2 | O2 | 55.3° | 60.0° |
| H11 | C1 | C2 | H21 | 176.3° | 180.0° |
| H12 | C1 | C2 | C3 | 174.2° | 59.9° |
| H12 | C1 | C2 | O2 | 54.1° | 180.0° |
| H12 | C1 | C2 | H21 | 66.8° | 60.0° |
| C3 | C2 | O2 | H21 | 119.0° | 120.0° |
| C2 | C3 | H31 | H32 | 125.3° | 120.1° |
| C2 | C3 | H31 | H33 | 125.3° | 119.9° |
| C2 | C3 | H32 | H33 | 117.5° | 120.0° |
| C3 | C2 | O2 | HO21 | 58.7° | 60.0° |
| O2 | C2 | C3 | H31 | 60.7° | 59.9° |
| O2 | C2 | C3 | H32 | 174.0° | 180.0° |
| O2 | C2 | C3 | H33 | 64.6° | 60.0° |
| H21 | C2 | C3 | H31 | 60.3° | 60.1° |
| H21 | C2 | C3 | H32 | 65.0° | 60.0° |
| H21 | C2 | C3 | H33 | 174.4° | 179.9° |
| H21 | C2 | O2 | HO21 | 60.3° | 180.0° |
| H31 | C3 | H32 | H33 | 117.4° | 119.9° |
