BR8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.34Å | 1.38Å | |
| N1 | C6 | sing | 1.35Å | 1.37Å | |
| C2 | O2 | doub | 1.21Å | 1.22Å | |
| C2 | N3 | sing | 1.34Å | 1.38Å | |
| N3 | C4 | sing | 1.35Å | 1.37Å | |
| C4 | O4 | doub | 1.21Å | 1.22Å | |
| C4 | C5 | sing | 1.52Å | 1.49Å | |
| C5 | C6 | sing | 1.52Å | 1.49Å | |
| C6 | O8 | doub | 1.21Å | 1.21Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 123.8° | 121.9° |
| N1 | C2 | O2 | 123.4° | 117.6° |
| N1 | C2 | N3 | 115.5° | 124.8° |
| C2 | N1 | H1 | 118.1° | 119.0° |
| N1 | C6 | C5 | 114.6° | 117.5° |
| N1 | C6 | O8 | 125.2° | 121.2° |
| C6 | N1 | H1 | 118.1° | 119.1° |
| O2 | C2 | N3 | 121.1° | 117.6° |
| C2 | N3 | C4 | 126.2° | 121.9° |
| C2 | N3 | H3 | 116.9° | 119.0° |
| N3 | C4 | O4 | 124.0° | 121.2° |
| N3 | C4 | C5 | 115.1° | 117.5° |
| C4 | N3 | H3 | 116.9° | 119.1° |
| O4 | C4 | C5 | 120.8° | 121.2° |
| C4 | C5 | C6 | 115.0° | 116.2° |
| C4 | C5 | H51C | 108.1° | 108.1° |
| C4 | C5 | H52C | 108.1° | 108.1° |
| C5 | C6 | O8 | 120.2° | 121.2° |
| C6 | C5 | H51C | 108.1° | 108.1° |
| C6 | C5 | H52C | 108.1° | 108.1° |
| H51C | C5 | H52C | 109.5° | 107.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | H1 | 180.0° | 179.7° |
| N1 | C2 | O2 | N3 | 179.5° | 180.0° |
| N1 | C2 | N3 | C4 | 14.7° | 0.0° |
| C2 | N1 | C6 | C5 | 29.5° | 0.0° |
| C2 | N1 | C6 | O8 | 151.5° | 180.0° |
| N1 | C2 | N3 | H3 | 165.3° | 180.0° |
| C6 | N1 | C2 | O2 | 174.4° | 180.0° |
| C6 | N1 | C2 | N3 | 5.1° | 0.0° |
| N1 | C6 | C5 | C4 | 35.1° | 0.0° |
| N1 | C6 | C5 | O8 | 179.0° | 180.0° |
| N1 | C6 | C5 | H51C | 85.7° | 121.7° |
| N1 | C6 | C5 | H52C | 156.0° | 121.7° |
| O2 | C2 | N3 | C4 | 165.8° | 180.0° |
| O2 | C2 | N1 | H1 | 5.6° | 0.3° |
| O2 | C2 | N3 | H3 | 14.2° | 0.0° |
| C2 | N3 | C4 | H3 | 180.0° | 180.0° |
| C2 | N3 | C4 | O4 | 173.0° | 180.0° |
| C2 | N3 | C4 | C5 | 6.8° | 0.0° |
| N3 | C2 | N1 | H1 | 174.9° | 179.7° |
| N3 | C4 | O4 | C5 | 179.8° | 180.0° |
| N3 | C4 | C5 | C6 | 18.3° | 0.0° |
| N3 | C4 | C5 | H51C | 102.5° | 121.7° |
| N3 | C4 | C5 | H52C | 139.1° | 121.7° |
| O4 | C4 | C5 | C6 | 161.9° | 180.0° |
| O4 | C4 | N3 | H3 | 7.0° | 0.0° |
| O4 | C4 | C5 | H51C | 77.3° | 58.3° |
| O4 | C4 | C5 | H52C | 41.1° | 58.3° |
| C4 | C5 | C6 | H51C | 120.8° | 121.7° |
| C4 | C5 | C6 | H52C | 120.8° | 121.7° |
| C4 | C5 | C6 | O8 | 145.8° | 180.0° |
| C5 | C4 | N3 | H3 | 173.2° | 180.0° |
| C4 | C5 | H51C | H52C | 117.5° | 116.7° |
| C5 | C6 | N1 | H1 | 150.5° | 179.7° |
| C6 | C5 | H51C | H52C | 117.5° | 116.7° |
| O8 | C6 | N1 | H1 | 28.5° | 0.3° |
| O8 | C6 | C5 | H51C | 93.3° | 58.3° |
| O8 | C6 | C5 | H52C | 25.0° | 58.3° |
