A1BXN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.39Å | 1.37Å | |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| N2 | C3 | doub | 1.31Å | 1.32Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.43Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.36Å | 1.36Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C1 | C9 | sing | 1.41Å | 1.43Å | Aromatic |
| C4 | C9 | sing | 1.42Å | 1.42Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 119.8° | 120.8° |
| N1 | C1 | C9 | 120.7° | 120.8° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C1 | N1 | H2 | 109.5° | 120.0° |
| C1 | C2 | N2 | 122.5° | 121.6° |
| C2 | C1 | C9 | 119.5° | 118.4° |
| C1 | C2 | H3 | 118.8° | 119.2° |
| C2 | N2 | C3 | 118.8° | 122.9° |
| N2 | C2 | H3 | 118.8° | 119.2° |
| N2 | C3 | C4 | 124.7° | 120.2° |
| N2 | C3 | H4 | 117.7° | 119.9° |
| C3 | C4 | C5 | 123.9° | 122.0° |
| C3 | C4 | C9 | 116.9° | 118.7° |
| C4 | C3 | H4 | 117.7° | 119.9° |
| C4 | C5 | C6 | 120.3° | 119.5° |
| C5 | C4 | C9 | 119.2° | 119.3° |
| C4 | C5 | H5 | 119.9° | 120.3° |
| C5 | C6 | C7 | 120.9° | 121.0° |
| C6 | C5 | H5 | 119.9° | 120.2° |
| C5 | C6 | H6 | 119.6° | 119.5° |
| C6 | C7 | C8 | 120.3° | 121.0° |
| C7 | C6 | H6 | 119.5° | 119.5° |
| C6 | C7 | H7 | 119.8° | 119.5° |
| C7 | C8 | C9 | 120.6° | 119.5° |
| C8 | C7 | H7 | 119.9° | 119.5° |
| C7 | C8 | H8 | 119.7° | 120.2° |
| C8 | C9 | C1 | 123.5° | 122.2° |
| C8 | C9 | C4 | 118.8° | 119.6° |
| C9 | C8 | H8 | 119.8° | 120.3° |
| C1 | C9 | C4 | 117.7° | 118.2° |
| H1 | N1 | H2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C9 | 179.6° | 180.0° |
| N1 | C1 | C2 | N2 | 179.8° | 179.7° |
| N1 | C1 | C9 | C8 | 0.4° | 0.0° |
| N1 | C1 | C9 | C4 | 179.7° | 180.0° |
| C1 | N1 | H1 | H2 | 120.0° | 179.7° |
| N1 | C1 | C2 | H3 | 0.3° | 0.0° |
| C1 | C2 | N2 | H3 | 180.0° | 179.7° |
| C1 | C2 | N2 | C3 | 0.7° | 0.3° |
| C2 | C1 | C9 | C8 | 179.1° | 180.0° |
| C2 | C1 | C9 | C4 | 0.2° | 0.0° |
| C2 | C1 | N1 | H1 | 180.0° | 0.0° |
| C2 | C1 | N1 | H2 | 60.0° | 179.7° |
| C2 | N2 | C3 | C4 | 0.4° | 0.0° |
| N2 | C2 | C1 | C9 | 0.7° | 0.3° |
| C2 | N2 | C3 | H4 | 179.7° | 180.0° |
| N2 | C3 | C4 | H4 | 180.0° | 179.9° |
| N2 | C3 | C4 | C5 | 179.7° | 180.0° |
| N2 | C3 | C4 | C9 | 0.1° | 0.2° |
| C3 | N2 | C2 | H3 | 179.2° | 180.0° |
| C3 | C4 | C5 | C9 | 179.8° | 179.8° |
| C3 | C4 | C5 | C6 | 179.2° | 179.7° |
| C3 | C4 | C9 | C8 | 179.5° | 179.7° |
| C3 | C4 | C9 | C1 | 0.2° | 0.2° |
| C3 | C4 | C5 | H5 | 0.8° | 0.3° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.8° | 0.1° |
| C5 | C4 | C9 | C8 | 0.3° | 0.0° |
| C5 | C4 | C9 | C1 | 179.7° | 180.0° |
| C4 | C5 | C6 | H6 | 179.2° | 179.9° |
| C5 | C4 | C3 | H4 | 0.3° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.7° | 0.0° |
| C6 | C5 | C4 | C9 | 0.6° | 0.1° |
| C5 | C6 | C7 | H7 | 179.3° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.4° | 0.0° |
| C7 | C6 | C5 | H5 | 179.2° | 180.0° |
| C6 | C7 | C8 | H8 | 179.6° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C1 | 179.5° | 180.0° |
| C7 | C8 | C9 | C4 | 0.2° | 0.0° |
| C8 | C7 | C6 | H6 | 179.3° | 179.9° |
| C8 | C9 | C1 | C4 | 179.3° | 179.9° |
| C9 | C8 | C7 | H7 | 179.6° | 180.0° |
| C9 | C1 | N1 | H1 | 0.4° | 180.0° |
| C9 | C1 | N1 | H2 | 120.4° | 0.3° |
| C1 | C9 | C8 | H8 | 0.4° | 0.1° |
| C9 | C1 | C2 | H3 | 179.3° | 180.0° |
| C9 | C4 | C5 | H5 | 179.4° | 180.0° |
| C4 | C9 | C8 | H8 | 179.7° | 180.0° |
| C9 | C4 | C3 | H4 | 179.9° | 179.7° |
| H5 | C5 | C6 | H6 | 0.8° | 0.0° |
| H6 | C6 | C7 | H7 | 0.7° | 0.0° |
| H7 | C7 | C8 | H8 | 0.4° | 0.1° |
