ANL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.53Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.51Å | Aromatic |
| C1 | N | sing | 1.40Å | 1.34Å | |
| C2 | C3 | sing | 1.38Å | 1.54Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.52Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.52Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.53Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| N | HN1 | sing | 0.97Å | 1.02Å | |
| N | HN2 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 109.1° | 119.8° |
| C2 | C1 | N | 78.8° | 120.1° |
| C1 | C2 | C3 | 105.9° | 119.9° |
| C1 | C2 | H2 | 126.8° | 120.0° |
| C6 | C1 | N | 124.5° | 120.1° |
| C1 | C6 | C5 | 106.2° | 119.9° |
| C1 | C6 | H6 | 126.5° | 120.0° |
| C1 | N | HN1 | 78.8° | 120.0° |
| C1 | N | HN2 | 125.0° | 120.0° |
| C3 | C2 | H2 | 127.4° | 120.1° |
| C2 | C3 | C4 | 111.3° | 120.1° |
| C2 | C3 | H3 | 124.9° | 119.9° |
| C4 | C3 | H3 | 123.9° | 120.0° |
| C3 | C4 | C5 | 116.9° | 120.1° |
| C3 | C4 | H4 | 121.7° | 119.9° |
| C5 | C4 | H4 | 121.4° | 119.9° |
| C4 | C5 | C6 | 108.8° | 120.1° |
| C4 | C5 | H5 | 125.2° | 120.0° |
| C6 | C5 | H5 | 126.1° | 119.9° |
| C5 | C6 | H6 | 127.3° | 120.1° |
| HN1 | N | HN2 | 125.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | N | 89.3° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 2.1° | 0.0° |
| C1 | C2 | C3 | H3 | 177.9° | 180.0° |
| C2 | C1 | C6 | C5 | 77.1° | 0.4° |
| C2 | C1 | C6 | H6 | 102.8° | 180.0° |
| C2 | C1 | N | HN1 | 179.9° | 180.0° |
| C2 | C1 | N | HN2 | 54.7° | 0.3° |
| C6 | C1 | C2 | C3 | 61.2° | 0.2° |
| C6 | C1 | C2 | H2 | 118.7° | 179.8° |
| C1 | C6 | C5 | C4 | 22.9° | 0.4° |
| C1 | C6 | C5 | H6 | 180.0° | 179.6° |
| C1 | C6 | C5 | H5 | 157.1° | 179.7° |
| C6 | C1 | N | HN1 | 74.4° | 0.3° |
| C6 | C1 | N | HN2 | 50.8° | 179.5° |
| N | C1 | C2 | C3 | 175.9° | 180.0° |
| N | C1 | C2 | H2 | 4.1° | 0.0° |
| N | C1 | C6 | C5 | 166.5° | 179.8° |
| N | C1 | C6 | H6 | 13.5° | 0.3° |
| C1 | N | HN1 | HN2 | 125.2° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 54.2° | 0.0° |
| C2 | C3 | C4 | H4 | 125.8° | 180.0° |
| H2 | C2 | C3 | C4 | 177.9° | 180.0° |
| H2 | C2 | C3 | H3 | 2.1° | 0.1° |
| C3 | C4 | C5 | H4 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 39.2° | 0.2° |
| C3 | C4 | C5 | H5 | 140.8° | 179.9° |
| H3 | C3 | C4 | C5 | 125.7° | 180.0° |
| H3 | C3 | C4 | H4 | 54.2° | 0.1° |
| C4 | C5 | C6 | H5 | 179.9° | 179.8° |
| C4 | C5 | C6 | H6 | 157.0° | 180.0° |
| H4 | C4 | C5 | C6 | 140.9° | 179.8° |
| H4 | C4 | C5 | H5 | 39.2° | 0.0° |
| H5 | C5 | C6 | H6 | 22.9° | 0.2° |
