BRG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N9 | C4 | sing | 1.34Å | 1.37Å | Aromatic |
| N9 | C8 | doub | 1.31Å | 1.37Å | Aromatic |
| C4 | N3 | sing | 1.35Å | 1.35Å | |
| C4 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| N3 | C2 | doub | 1.31Å | 1.32Å | |
| C2 | N2 | sing | 1.37Å | 1.34Å | |
| C2 | N1 | sing | 1.36Å | 1.38Å | |
| N2 | H21 | sing | 0.97Å | 1.02Å | |
| N2 | H22 | sing | 0.97Å | 1.02Å | |
| N1 | C6 | sing | 1.35Å | 1.39Å | |
| N1 | H1 | sing | 0.97Å | 1.02Å | |
| C6 | O6 | doub | 1.22Å | 1.23Å | |
| C6 | C5 | sing | 1.40Å | 1.42Å | |
| C5 | N7 | sing | 1.38Å | 1.39Å | Aromatic |
| N7 | C8 | sing | 1.35Å | 1.30Å | Aromatic |
| N7 | H7 | sing | 0.97Å | 1.02Å | |
| C8 | BR | sing | 1.89Å | 1.94Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N9 | C8 | 106.2° | 109.9° |
| N9 | C4 | N3 | 125.9° | 133.8° |
| N9 | C4 | C5 | 105.4° | 106.9° |
| N9 | C8 | N7 | 113.6° | 109.9° |
| N9 | C8 | BR | 123.2° | 125.0° |
| N3 | C4 | C5 | 128.7° | 119.3° |
| C4 | N3 | C2 | 111.9° | 121.0° |
| C4 | C5 | C6 | 118.9° | 119.0° |
| C4 | C5 | N7 | 110.8° | 106.2° |
| N3 | C2 | N2 | 119.6° | 119.0° |
| N3 | C2 | N1 | 123.9° | 122.0° |
| N2 | C2 | N1 | 116.5° | 119.0° |
| C2 | N2 | H21 | 119.6° | 120.0° |
| C2 | N2 | H22 | 108.6° | 120.0° |
| C2 | N1 | C6 | 125.1° | 120.3° |
| C2 | N1 | H1 | 117.0° | 119.9° |
| H21 | N2 | H22 | 108.6° | 120.1° |
| C6 | N1 | H1 | 118.0° | 119.8° |
| N1 | C6 | O6 | 120.0° | 120.8° |
| N1 | C6 | C5 | 111.5° | 118.5° |
| O6 | C6 | C5 | 128.5° | 120.8° |
| C6 | C5 | N7 | 130.3° | 134.8° |
| C5 | N7 | C8 | 104.0° | 107.1° |
| C5 | N7 | H7 | 130.3° | 126.4° |
| C8 | N7 | H7 | 125.7° | 126.5° |
| N7 | C8 | BR | 123.1° | 125.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N9 | C4 | N3 | C5 | 179.2° | 180.0° |
| N9 | C4 | N3 | C2 | 178.9° | 180.0° |
| N9 | C4 | C5 | C6 | 179.4° | 180.0° |
| N9 | C4 | C5 | N7 | 0.0° | 0.0° |
| C4 | N9 | C8 | N7 | 1.8° | 0.0° |
| C4 | N9 | C8 | BR | 177.0° | 180.0° |
| C8 | N9 | C4 | N3 | 178.4° | 180.0° |
| C8 | N9 | C4 | C5 | 1.0° | 0.0° |
| N9 | C8 | N7 | C5 | 1.7° | 0.0° |
| N9 | C8 | N7 | BR | 178.8° | 180.0° |
| N9 | C8 | N7 | H7 | 178.2° | 180.0° |
| C4 | N3 | C2 | N2 | 179.2° | 180.0° |
| C4 | N3 | C2 | N1 | 0.6° | 0.2° |
| N3 | C4 | C5 | C6 | 0.1° | 0.0° |
| N3 | C4 | C5 | N7 | 179.4° | 180.0° |
| C5 | C4 | N3 | C2 | 0.3° | 0.0° |
| C4 | C5 | C6 | N1 | 0.2° | 0.2° |
| C4 | C5 | C6 | O6 | 179.9° | 179.9° |
| C4 | C5 | C6 | N7 | 179.3° | 180.0° |
| C4 | C5 | N7 | C8 | 1.1° | 0.0° |
| C4 | C5 | N7 | H7 | 178.9° | 180.0° |
| N3 | C2 | N2 | N1 | 179.8° | 179.8° |
| N3 | C2 | N2 | H21 | 179.9° | 0.0° |
| N3 | C2 | N2 | H22 | 54.8° | 179.7° |
| N3 | C2 | N1 | C6 | 0.4° | 0.4° |
| N3 | C2 | N1 | H1 | 179.6° | 180.0° |
| C2 | N2 | H21 | H22 | 125.3° | 179.7° |
| N2 | C2 | N1 | C6 | 179.3° | 179.8° |
| N2 | C2 | N1 | H1 | 0.7° | 0.2° |
| N1 | C2 | N2 | H21 | 0.3° | 179.8° |
| N1 | C2 | N2 | H22 | 125.0° | 0.5° |
| C2 | N1 | C6 | H1 | 180.0° | 179.6° |
| C2 | N1 | C6 | O6 | 179.9° | 179.8° |
| C2 | N1 | C6 | C5 | 0.0° | 0.4° |
| N1 | C6 | O6 | C5 | 179.9° | 179.9° |
| N1 | C6 | C5 | N7 | 179.1° | 179.8° |
| H1 | N1 | C6 | O6 | 0.1° | 0.1° |
| H1 | N1 | C6 | C5 | 180.0° | 180.0° |
| O6 | C6 | C5 | N7 | 0.8° | 0.1° |
| C6 | C5 | N7 | C8 | 178.3° | 180.0° |
| C6 | C5 | N7 | H7 | 1.7° | 0.0° |
| C5 | N7 | C8 | H7 | 180.0° | 180.0° |
| C5 | N7 | C8 | BR | 177.0° | 180.0° |
| H7 | N7 | C8 | BR | 3.0° | 0.0° |
