47A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C6 | doub | 1.21Å | 1.22Å | |
| N | C7 | sing | 1.47Å | 1.48Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C4 | sing | 1.47Å | 1.49Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C2 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | BR | sing | 1.89Å | 1.90Å | |
| C5 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C | H6 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 1.01Å | 1.00Å | |
| N | H8 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C6 | C4 | 121.4° | 120.0° |
| O | C6 | C7 | 120.4° | 120.0° |
| N | C7 | C6 | 107.9° | 109.5° |
| N | C7 | H2 | 109.9° | 109.5° |
| N | C7 | H3 | 109.8° | 109.5° |
| C7 | N | H7 | 109.5° | 111.0° |
| C7 | N | H8 | 109.5° | 111.0° |
| C2 | C3 | C4 | 120.8° | 119.8° |
| C3 | C2 | C1 | 119.2° | 120.1° |
| C3 | C2 | H4 | 120.4° | 120.0° |
| C2 | C3 | H5 | 119.6° | 120.1° |
| C3 | C4 | C6 | 120.2° | 120.1° |
| C3 | C4 | C5 | 118.8° | 119.7° |
| C4 | C3 | H5 | 119.6° | 120.1° |
| C4 | C6 | C7 | 118.2° | 120.0° |
| C6 | C4 | C5 | 121.0° | 120.2° |
| C6 | C7 | H2 | 109.9° | 109.5° |
| C6 | C7 | H3 | 109.9° | 109.4° |
| C2 | C1 | C | 121.4° | 120.3° |
| C2 | C1 | BR | 119.3° | 119.8° |
| C1 | C2 | H4 | 120.4° | 119.9° |
| C4 | C5 | C | 120.7° | 119.9° |
| C4 | C5 | H1 | 119.6° | 120.1° |
| C | C1 | BR | 119.3° | 119.8° |
| C1 | C | C5 | 119.2° | 120.1° |
| C1 | C | H6 | 120.4° | 119.9° |
| C | C5 | H1 | 119.6° | 120.0° |
| C5 | C | H6 | 120.4° | 120.0° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H7 | N | H8 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C6 | C7 | N | 12.3° | 0.1° |
| O | C6 | C4 | C3 | 0.4° | 179.7° |
| O | C6 | C4 | C7 | 179.4° | 179.9° |
| O | C6 | C4 | C5 | 179.7° | 0.1° |
| O | C6 | C7 | H2 | 107.5° | 119.9° |
| O | C6 | C7 | H3 | 132.0° | 120.1° |
| N | C7 | C6 | C4 | 168.3° | 180.0° |
| N | C7 | C6 | H2 | 119.8° | 120.0° |
| N | C7 | C6 | H3 | 119.7° | 120.0° |
| N | C7 | H2 | H3 | 120.7° | 120.0° |
| C7 | N | H7 | H8 | 120.0° | 124.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.9° |
| C2 | C3 | C4 | C6 | 179.7° | 179.8° |
| C3 | C2 | C1 | H4 | 180.0° | 179.3° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C1 | C | 0.3° | 0.8° |
| C3 | C2 | C1 | BR | 177.9° | 179.8° |
| C3 | C4 | C6 | C5 | 179.9° | 179.8° |
| C3 | C4 | C6 | C7 | 179.0° | 0.2° |
| C4 | C3 | C2 | C1 | 0.0° | 0.5° |
| C3 | C4 | C5 | C | 0.1° | 0.3° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | H4 | 180.0° | 179.8° |
| C6 | C4 | C5 | C | 179.9° | 180.0° |
| C6 | C4 | C5 | H1 | 0.1° | 0.1° |
| C4 | C6 | C7 | H2 | 71.9° | 59.9° |
| C4 | C6 | C7 | H3 | 48.6° | 60.0° |
| C6 | C4 | C3 | H5 | 0.3° | 0.3° |
| C7 | C6 | C4 | C5 | 0.9° | 180.0° |
| C6 | C7 | H2 | H3 | 120.7° | 119.9° |
| C6 | C7 | N | H7 | 180.0° | 56.0° |
| C6 | C7 | N | H8 | 60.0° | 180.0° |
| C2 | C1 | C | BR | 178.2° | 179.5° |
| C2 | C1 | C | C5 | 0.4° | 0.5° |
| C1 | C2 | C3 | H5 | 180.0° | 179.4° |
| C2 | C1 | C | H6 | 179.5° | 179.5° |
| C4 | C5 | C | C1 | 0.3° | 0.0° |
| C4 | C5 | C | H1 | 180.0° | 180.0° |
| C5 | C4 | C3 | H5 | 179.8° | 179.9° |
| C4 | C5 | C | H6 | 179.7° | 180.0° |
| C1 | C | C5 | H6 | 180.0° | 180.0° |
| C1 | C | C5 | H1 | 179.7° | 180.0° |
| C | C1 | C2 | H4 | 179.7° | 179.9° |
| BR | C1 | C | C5 | 177.7° | 180.0° |
| BR | C1 | C2 | H4 | 2.1° | 0.5° |
| BR | C1 | C | H6 | 2.3° | 0.0° |
| H1 | C5 | C | H6 | 0.3° | 0.0° |
| H2 | C7 | N | H7 | 60.2° | 64.0° |
| H2 | C7 | N | H8 | 59.8° | 60.0° |
| H3 | C7 | N | H7 | 60.2° | 176.0° |
| H3 | C7 | N | H8 | 179.7° | 60.0° |
| H4 | C2 | C3 | H5 | 0.0° | 0.1° |
