A1AX7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | doub | 1.31Å | 1.33Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.34Å | Aromatic |
| N2 | C2 | sing | 1.35Å | 1.34Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.46Å | |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| N3 | C6 | doub | 1.32Å | 1.33Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C1 | C3 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | N4 | sing | 1.33Å | 1.34Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | N2 | 105.8° | 108.6° |
| N1 | C1 | C3 | 110.6° | 108.0° |
| N1 | C1 | H1 | 124.7° | 126.0° |
| N1 | N2 | C2 | 112.1° | 108.2° |
| N1 | N2 | H2 | 123.9° | 125.9° |
| N2 | C2 | C3 | 106.2° | 107.6° |
| N2 | C2 | H3 | 126.9° | 126.2° |
| C2 | N2 | H2 | 124.0° | 125.9° |
| C2 | C3 | C4 | 128.0° | 126.3° |
| C2 | C3 | C1 | 105.3° | 107.5° |
| C3 | C2 | H3 | 126.9° | 126.2° |
| C3 | C4 | C5 | 121.8° | 120.1° |
| C4 | C3 | C1 | 126.6° | 126.2° |
| C3 | C4 | N4 | 117.6° | 120.1° |
| C4 | C5 | N3 | 122.1° | 119.8° |
| C5 | C4 | N4 | 120.6° | 119.8° |
| C4 | C5 | H4 | 118.9° | 120.1° |
| C5 | N3 | C6 | 116.7° | 120.1° |
| N3 | C5 | H4 | 118.9° | 120.1° |
| N3 | C6 | C7 | 121.9° | 120.2° |
| N3 | C6 | H5 | 119.1° | 119.9° |
| C6 | C7 | N4 | 121.7° | 120.1° |
| C7 | C6 | H5 | 119.0° | 119.9° |
| C6 | C7 | H6 | 119.2° | 119.9° |
| C7 | N4 | C4 | 117.1° | 119.9° |
| N4 | C7 | H6 | 119.2° | 119.9° |
| C3 | C1 | H1 | 124.7° | 126.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | N2 | C2 | 0.1° | 0.1° |
| N1 | C1 | C3 | C2 | 0.1° | 0.0° |
| N1 | C1 | C3 | C4 | 179.8° | 180.0° |
| N1 | C1 | C3 | H1 | 180.0° | 179.7° |
| C1 | N1 | N2 | H2 | 179.9° | 180.0° |
| N1 | N2 | C2 | H2 | 180.0° | 180.0° |
| N1 | N2 | C2 | C3 | 0.2° | 0.1° |
| N2 | N1 | C1 | C3 | 0.0° | 0.1° |
| N2 | N1 | C1 | H1 | 180.0° | 179.7° |
| N1 | N2 | C2 | H3 | 179.8° | 180.0° |
| N2 | C2 | C3 | H3 | 180.0° | 179.9° |
| N2 | C2 | C3 | C4 | 179.9° | 180.0° |
| N2 | C2 | C3 | C1 | 0.2° | 0.0° |
| C2 | C3 | C4 | C1 | 179.6° | 180.0° |
| C2 | C3 | C4 | C5 | 164.2° | 174.9° |
| C2 | C3 | C4 | N4 | 16.3° | 4.8° |
| C2 | C3 | C1 | H1 | 179.9° | 179.7° |
| C3 | C2 | N2 | H2 | 179.8° | 180.0° |
| C3 | C4 | C5 | N4 | 179.5° | 179.7° |
| C3 | C4 | C5 | N3 | 179.9° | 180.0° |
| C3 | C4 | N4 | C7 | 179.8° | 180.0° |
| C4 | C3 | C1 | H1 | 0.2° | 0.3° |
| C4 | C3 | C2 | H3 | 0.1° | 0.0° |
| C3 | C4 | C5 | H4 | 0.1° | 0.1° |
| C4 | C5 | N3 | H4 | 180.0° | 180.0° |
| C4 | C5 | N3 | C6 | 0.3° | 0.0° |
| C5 | C4 | N4 | C7 | 0.3° | 0.3° |
| C5 | C4 | C3 | C1 | 16.2° | 5.1° |
| C5 | N3 | C6 | C7 | 0.2° | 0.2° |
| N3 | C5 | C4 | N4 | 0.4° | 0.3° |
| C5 | N3 | C6 | H5 | 179.8° | 180.0° |
| N3 | C6 | C7 | H5 | 180.0° | 179.8° |
| N3 | C6 | C7 | N4 | 0.1° | 0.3° |
| C6 | N3 | C5 | H4 | 179.7° | 180.0° |
| N3 | C6 | C7 | H6 | 179.9° | 179.8° |
| C6 | C7 | N4 | H6 | 180.0° | 179.9° |
| C6 | C7 | N4 | C4 | 0.2° | 0.0° |
| N4 | C7 | C6 | H5 | 179.9° | 179.9° |
| C1 | C3 | C4 | N4 | 163.3° | 175.2° |
| C1 | C3 | C2 | H3 | 179.8° | 180.0° |
| N4 | C4 | C5 | H4 | 179.6° | 179.8° |
| C4 | N4 | C7 | H6 | 179.8° | 179.9° |
| H3 | C2 | N2 | H2 | 0.2° | 0.1° |
| H5 | C6 | C7 | H6 | 0.1° | 0.0° |
