W3D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C5 | sing | 1.89Å | 1.87Å | |
| C6 | C5 | doub | 1.37Å | 1.35Å | |
| C6 | C | sing | 1.40Å | 1.40Å | |
| O | C | doub | 1.22Å | 1.23Å | |
| C5 | C4 | sing | 1.40Å | 1.42Å | |
| C | N | sing | 1.35Å | 1.38Å | |
| C4 | C3 | doub | 1.35Å | 1.34Å | |
| N | C3 | sing | 1.36Å | 1.36Å | |
| N | C1 | sing | 1.46Å | 1.46Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | O1 | doub | 1.21Å | 1.31Å | |
| C2 | O2 | sing | 1.34Å | 1.20Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| O2 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C5 | C6 | 118.7° | 120.4° |
| BR | C5 | C4 | 118.2° | 120.3° |
| C5 | C6 | C | 119.4° | 119.3° |
| C6 | C5 | C4 | 123.1° | 119.3° |
| C5 | C6 | H2 | 120.3° | 120.3° |
| C6 | C | O | 123.1° | 120.0° |
| C6 | C | N | 116.8° | 120.1° |
| C | C6 | H2 | 120.3° | 120.4° |
| O | C | N | 119.9° | 120.0° |
| C5 | C4 | C3 | 116.2° | 119.9° |
| C5 | C4 | H1 | 121.9° | 120.1° |
| C | N | C3 | 122.2° | 120.8° |
| C | N | C1 | 118.5° | 119.6° |
| C4 | C3 | N | 122.0° | 120.7° |
| C3 | C4 | H1 | 121.9° | 120.0° |
| C4 | C3 | H3 | 119.0° | 119.7° |
| C3 | N | C1 | 119.3° | 119.6° |
| N | C3 | H3 | 119.0° | 119.6° |
| N | C1 | C2 | 111.0° | 109.5° |
| N | C1 | H4 | 109.1° | 109.5° |
| N | C1 | H5 | 109.1° | 109.4° |
| C1 | C2 | O1 | 116.3° | 120.0° |
| C1 | C2 | O2 | 121.3° | 120.0° |
| C2 | C1 | H4 | 109.1° | 109.5° |
| C2 | C1 | H5 | 109.1° | 109.5° |
| O1 | C2 | O2 | 122.4° | 120.0° |
| C2 | O2 | H6 | 109.5° | 117.0° |
| H4 | C1 | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C5 | C6 | C4 | 177.4° | 179.9° |
| BR | C5 | C6 | C | 175.3° | 179.9° |
| BR | C5 | C4 | C3 | 174.7° | 180.0° |
| BR | C5 | C4 | H1 | 5.3° | 0.3° |
| BR | C5 | C6 | H2 | 4.7° | 0.0° |
| C5 | C6 | C | H2 | 180.0° | 180.0° |
| C5 | C6 | C | O | 172.8° | 180.0° |
| C5 | C6 | C | N | 2.4° | 0.0° |
| C6 | C5 | C4 | C3 | 2.7° | 0.0° |
| C6 | C5 | C4 | H1 | 177.3° | 179.7° |
| C6 | C | O | N | 175.0° | 180.0° |
| C | C6 | C5 | C4 | 2.0° | 0.0° |
| C6 | C | N | C3 | 6.4° | 0.0° |
| C6 | C | N | C1 | 172.3° | 180.0° |
| O | C | N | C3 | 169.0° | 180.0° |
| O | C | N | C1 | 12.3° | 0.0° |
| O | C | C6 | H2 | 7.2° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | N | 1.3° | 0.0° |
| C4 | C5 | C6 | H2 | 177.9° | 180.0° |
| C5 | C4 | C3 | H3 | 178.7° | 179.7° |
| C | N | C3 | C4 | 5.9° | 0.0° |
| C | N | C3 | C1 | 178.7° | 180.0° |
| C | N | C1 | C2 | 112.7° | 90.0° |
| N | C | C6 | H2 | 177.6° | 180.0° |
| C | N | C3 | H3 | 174.1° | 179.7° |
| C | N | C1 | H4 | 7.5° | 149.9° |
| C | N | C1 | H5 | 127.1° | 30.0° |
| C4 | C3 | N | H3 | 180.0° | 179.7° |
| C4 | C3 | N | C1 | 172.8° | 180.0° |
| C3 | N | C1 | C2 | 66.0° | 90.0° |
| N | C3 | C4 | H1 | 178.7° | 179.7° |
| C3 | N | C1 | H4 | 173.8° | 30.1° |
| C3 | N | C1 | H5 | 54.2° | 150.0° |
| N | C1 | C2 | H4 | 120.2° | 120.1° |
| N | C1 | C2 | H5 | 120.2° | 120.0° |
| N | C1 | C2 | O1 | 8.0° | 0.0° |
| N | C1 | C2 | O2 | 171.5° | 180.0° |
| C1 | N | C3 | H3 | 7.2° | 0.3° |
| N | C1 | H4 | H5 | 119.3° | 119.9° |
| C1 | C2 | O1 | O2 | 179.5° | 180.0° |
| C2 | C1 | H4 | H5 | 119.3° | 120.0° |
| C1 | C2 | O2 | H6 | 179.4° | 180.0° |
| O1 | C2 | C1 | H4 | 112.2° | 120.0° |
| O1 | C2 | C1 | H5 | 128.2° | 120.0° |
| O1 | C2 | O2 | H6 | 0.0° | 0.0° |
| O2 | C2 | C1 | H4 | 68.3° | 59.9° |
| O2 | C2 | C1 | H5 | 51.3° | 60.0° |
| H1 | C4 | C3 | H3 | 1.3° | 0.0° |
