Obsolete: 0A5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C4 | sing | 1.53Å | 1.54Å | |
| C1 | BR1 | sing | 1.97Å | 1.44Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| C1 | HA | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.24Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | OXT | sing | 1.34Å | 1.33Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H2A | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H3A | sing | 1.09Å | 1.10Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C1 | BR1 | 114.4° | 109.5° |
| C4 | C1 | H | 107.9° | 109.5° |
| C4 | C1 | HA | 106.7° | 109.5° |
| C1 | C4 | C3 | 113.5° | 109.4° |
| C1 | C4 | H3 | 108.1° | 109.4° |
| C1 | C4 | H3A | 107.2° | 109.4° |
| BR1 | C1 | H | 107.8° | 109.5° |
| BR1 | C1 | HA | 106.7° | 109.5° |
| H | C1 | HA | 113.4° | 109.4° |
| O1 | C2 | C3 | 121.7° | 120.0° |
| O1 | C2 | OXT | 123.7° | 119.9° |
| C3 | C2 | OXT | 114.6° | 120.1° |
| C2 | C3 | C4 | 114.0° | 109.5° |
| C2 | C3 | H2 | 108.0° | 109.4° |
| C2 | C3 | H2A | 107.0° | 109.4° |
| C2 | OXT | HXT | 109.5° | 117.1° |
| C4 | C3 | H2 | 108.0° | 109.5° |
| C4 | C3 | H2A | 107.0° | 109.5° |
| C3 | C4 | H3 | 108.2° | 109.5° |
| C3 | C4 | H3A | 107.2° | 109.5° |
| H2 | C3 | H2A | 113.1° | 109.4° |
| H3 | C4 | H3A | 112.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C1 | BR1 | H | 120.0° | 120.0° |
| C4 | C1 | BR1 | HA | 117.8° | 120.0° |
| C4 | C1 | H | HA | 118.0° | 120.0° |
| C1 | C4 | C3 | C2 | 63.9° | 180.0° |
| C1 | C4 | C3 | H3 | 120.0° | 120.0° |
| C1 | C4 | C3 | H3A | 118.2° | 120.0° |
| C1 | C4 | C3 | H2 | 56.1° | 60.0° |
| C1 | C4 | C3 | H2A | 178.1° | 60.0° |
| C1 | C4 | H3 | H3A | 118.3° | 120.0° |
| BR1 | C1 | H | HA | 118.0° | 119.9° |
| BR1 | C1 | C4 | C3 | 53.0° | 180.0° |
| BR1 | C1 | C4 | H3 | 173.0° | 60.0° |
| BR1 | C1 | C4 | H3A | 65.2° | 60.0° |
| H | C1 | C4 | C3 | 173.0° | 60.0° |
| H | C1 | C4 | H3 | 66.9° | 60.0° |
| H | C1 | C4 | H3A | 54.8° | 180.0° |
| HA | C1 | C4 | C3 | 64.8° | 60.0° |
| HA | C1 | C4 | H3 | 55.2° | 180.0° |
| HA | C1 | C4 | H3A | 177.0° | 60.0° |
| O1 | C2 | C3 | OXT | 179.7° | 180.0° |
| O1 | C2 | C3 | C4 | 32.6° | 0.0° |
| O1 | C2 | C3 | H2 | 152.6° | 120.0° |
| O1 | C2 | C3 | H2A | 85.4° | 120.0° |
| O1 | C2 | OXT | HXT | 0.0° | 0.0° |
| C2 | C3 | C4 | H2 | 120.0° | 120.0° |
| C2 | C3 | C4 | H2A | 118.0° | 120.0° |
| C2 | C3 | H2 | H2A | 118.1° | 119.9° |
| C2 | C3 | C4 | H3 | 56.1° | 60.0° |
| C2 | C3 | C4 | H3A | 177.9° | 60.0° |
| C3 | C2 | OXT | HXT | 179.7° | 180.0° |
| OXT | C2 | C3 | C4 | 147.1° | 180.0° |
| OXT | C2 | C3 | H2 | 27.1° | 60.0° |
| OXT | C2 | C3 | H2A | 94.9° | 60.0° |
| C4 | C3 | H2 | H2A | 118.2° | 120.1° |
| C3 | C4 | H3 | H3A | 118.3° | 120.1° |
| H2 | C3 | C4 | H3 | 176.1° | 59.9° |
| H2 | C3 | C4 | H3A | 62.2° | 180.0° |
| H2A | C3 | C4 | H3 | 61.9° | 180.0° |
| H2A | C3 | C4 | H3A | 59.8° | 59.9° |
