2AE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | C | sing | 1.47Å | 1.50Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | N2 | sing | 1.39Å | 1.39Å | |
| C | O1 | doub | 1.22Å | 1.23Å | |
| C | N | sing | 1.35Å | 1.37Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N2 | H21N | sing | 0.97Å | 1.00Å | |
| N2 | H22N | sing | 0.97Å | 1.00Å | |
| N | HN1 | sing | 0.97Å | 1.00Å | |
| N | HN2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.8° | 119.6° |
| C2 | C1 | C | 120.8° | 120.2° |
| C1 | C2 | C3 | 120.4° | 119.9° |
| C1 | C2 | H2 | 119.8° | 120.0° |
| C6 | C1 | C | 119.4° | 120.2° |
| C1 | C6 | C5 | 118.8° | 119.6° |
| C1 | C6 | N2 | 122.0° | 120.2° |
| C1 | C | O1 | 121.6° | 120.0° |
| C1 | C | N | 117.9° | 120.0° |
| C2 | C3 | C4 | 120.0° | 120.3° |
| C3 | C2 | H2 | 119.8° | 120.1° |
| C2 | C3 | H3 | 120.0° | 119.8° |
| C3 | C4 | C5 | 120.0° | 120.4° |
| C4 | C3 | H3 | 120.0° | 119.9° |
| C3 | C4 | H4 | 120.0° | 119.8° |
| C4 | C5 | C6 | 121.0° | 120.1° |
| C5 | C4 | H4 | 120.0° | 119.8° |
| C4 | C5 | H5 | 119.5° | 120.0° |
| C5 | C6 | N2 | 119.2° | 120.2° |
| C6 | C5 | H5 | 119.5° | 120.0° |
| C6 | N2 | H21N | 109.5° | 120.1° |
| C6 | N2 | H22N | 109.5° | 119.9° |
| O1 | C | N | 120.5° | 120.0° |
| C | N | HN1 | 120.0° | 120.0° |
| C | N | HN2 | 120.0° | 120.0° |
| H21N | N2 | H22N | 109.5° | 120.0° |
| HN1 | N | HN2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C | 179.9° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C2 | C1 | C6 | N2 | 180.0° | 180.0° |
| C2 | C1 | C | O1 | 134.0° | 174.1° |
| C2 | C1 | C | N | 46.0° | 6.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C1 | C6 | C5 | N2 | 180.0° | 180.0° |
| C6 | C1 | C | O1 | 46.0° | 5.6° |
| C6 | C1 | C | N | 134.0° | 174.3° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C1 | C6 | N2 | H21N | 180.0° | 5.4° |
| C1 | C6 | N2 | H22N | 60.0° | 174.5° |
| C | C1 | C2 | C3 | 180.0° | 179.8° |
| C | C1 | C6 | C5 | 180.0° | 179.7° |
| C | C1 | C6 | N2 | 0.0° | 0.3° |
| C1 | C | O1 | N | 180.0° | 180.0° |
| C | C1 | C2 | H2 | 0.0° | 0.4° |
| C1 | C | N | HN1 | 180.0° | 0.1° |
| C1 | C | N | HN2 | 0.0° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | N2 | 180.0° | 180.0° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C5 | C6 | N2 | H21N | 0.0° | 174.5° |
| C5 | C6 | N2 | H22N | 120.0° | 5.5° |
| N2 | C6 | C5 | H5 | 0.0° | 0.0° |
| C6 | N2 | H21N | H22N | 120.0° | 179.9° |
| O1 | C | N | HN1 | 0.0° | 180.0° |
| O1 | C | N | HN2 | 180.0° | 0.1° |
| C | N | HN1 | HN2 | 180.0° | 179.9° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| H3 | C3 | C4 | H4 | 0.0° | 0.0° |
| H4 | C4 | C5 | H5 | 0.0° | 0.0° |
