A1AXU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C1 | sing | 1.89Å | 1.88Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| N1 | C3 | doub | 1.32Å | 1.33Å | Aromatic |
| C3 | N2 | sing | 1.40Å | 1.41Å | |
| N2 | C4 | sing | 1.36Å | 1.36Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | N3 | doub | 1.31Å | 1.32Å | Aromatic |
| C3 | N4 | sing | 1.32Å | 1.33Å | Aromatic |
| N4 | C7 | doub | 1.32Å | 1.33Å | Aromatic |
| C1 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.36Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C1 | C2 | 121.0° | 120.8° |
| BR1 | C1 | C7 | 121.3° | 120.8° |
| C1 | C2 | N1 | 121.6° | 119.2° |
| C2 | C1 | C7 | 117.8° | 118.5° |
| C1 | C2 | H1 | 119.2° | 120.4° |
| C2 | N1 | C3 | 115.7° | 120.8° |
| N1 | C2 | H1 | 119.2° | 120.4° |
| N1 | C3 | N2 | 115.7° | 119.2° |
| N1 | C3 | N4 | 127.7° | 121.6° |
| C3 | N2 | C4 | 126.8° | 126.1° |
| N2 | C3 | N4 | 116.6° | 119.2° |
| C3 | N2 | N3 | 121.1° | 126.1° |
| N2 | C4 | C5 | 106.4° | 107.6° |
| C4 | N2 | N3 | 112.1° | 107.8° |
| N2 | C4 | H2 | 126.8° | 126.2° |
| C4 | C5 | C6 | 105.6° | 107.9° |
| C5 | C4 | H2 | 126.8° | 126.2° |
| C4 | C5 | H3 | 127.2° | 126.0° |
| C5 | C6 | N3 | 112.3° | 108.4° |
| C6 | C5 | H3 | 127.2° | 126.0° |
| C5 | C6 | H4 | 123.8° | 125.8° |
| C6 | N3 | N2 | 103.6° | 108.2° |
| N3 | C6 | H4 | 123.8° | 125.8° |
| C3 | N4 | C7 | 115.7° | 120.7° |
| N4 | C7 | C1 | 121.6° | 119.2° |
| N4 | C7 | H5 | 119.2° | 120.4° |
| C1 | C7 | H5 | 119.2° | 120.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C1 | C2 | C7 | 179.9° | 179.7° |
| BR1 | C1 | C2 | N1 | 179.9° | 179.7° |
| BR1 | C1 | C7 | N4 | 180.0° | 179.7° |
| BR1 | C1 | C2 | H1 | 0.1° | 0.3° |
| BR1 | C1 | C7 | H5 | 0.0° | 0.3° |
| C1 | C2 | N1 | H1 | 180.0° | 180.0° |
| C1 | C2 | N1 | C3 | 0.3° | 0.0° |
| C2 | C1 | C7 | N4 | 0.1° | 0.0° |
| C2 | C1 | C7 | H5 | 179.9° | 180.0° |
| C2 | N1 | C3 | N2 | 179.5° | 180.0° |
| C2 | N1 | C3 | N4 | 0.6° | 0.0° |
| N1 | C2 | C1 | C7 | 0.0° | 0.0° |
| N1 | C3 | N2 | N4 | 179.0° | 180.0° |
| N1 | C3 | N2 | C4 | 174.9° | 0.0° |
| N1 | C3 | N4 | C7 | 0.5° | 0.0° |
| N1 | C3 | N2 | N3 | 6.5° | 179.5° |
| C3 | N1 | C2 | H1 | 179.7° | 180.0° |
| C3 | N2 | C4 | N3 | 178.7° | 179.6° |
| C3 | N2 | C4 | C5 | 179.2° | 180.0° |
| C3 | N2 | N3 | C6 | 179.3° | 180.0° |
| N2 | C3 | N4 | C7 | 179.4° | 180.0° |
| C3 | N2 | C4 | H2 | 0.8° | 0.3° |
| N2 | C4 | C5 | H2 | 180.0° | 179.7° |
| N2 | C4 | C5 | C6 | 0.4° | 0.3° |
| C4 | N2 | N3 | C6 | 0.5° | 0.4° |
| C4 | N2 | C3 | N4 | 6.1° | 180.0° |
| N2 | C4 | C5 | H3 | 179.6° | 179.7° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | N3 | 0.1° | 0.0° |
| C5 | C4 | N2 | N3 | 0.6° | 0.4° |
| C4 | C5 | C6 | H4 | 179.9° | 180.0° |
| C5 | C6 | N3 | H4 | 180.0° | 180.0° |
| C5 | C6 | N3 | N2 | 0.3° | 0.3° |
| C6 | C5 | C4 | H2 | 179.6° | 179.9° |
| N3 | C6 | C5 | H3 | 179.9° | 180.0° |
| C3 | N4 | C7 | C1 | 0.1° | 0.0° |
| N4 | C3 | N2 | N3 | 172.5° | 0.5° |
| C3 | N4 | C7 | H5 | 179.9° | 180.0° |
| N4 | C7 | C1 | H5 | 180.0° | 180.0° |
| C7 | C1 | C2 | H1 | 180.0° | 180.0° |
| N3 | N2 | C4 | H2 | 179.4° | 179.9° |
| N2 | N3 | C6 | H4 | 179.7° | 179.8° |
| H2 | C4 | C5 | H3 | 0.4° | 0.0° |
| H3 | C5 | C6 | H4 | 0.0° | 0.1° |
