3AY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAA | C6 | sing | 1.39Å | 1.33Å | |
| NAA | HAA1 | sing | 0.97Å | 1.00Å | |
| NAA | HAA2 | sing | 0.97Å | 1.00Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | NAH | sing | 1.38Å | 1.33Å | |
| C2 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| NAH | HAH1 | sing | 0.97Å | 1.00Å | |
| NAH | HAH2 | sing | 0.97Å | 1.00Å | |
| N3 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | NAI | sing | 1.39Å | 1.33Å | |
| NAI | HAI1 | sing | 0.97Å | 1.00Å | |
| NAI | HAI2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | NAA | HAA1 | 109.5° | 119.9° |
| C6 | NAA | HAA2 | 109.5° | 120.0° |
| NAA | C6 | C5 | 120.0° | 120.4° |
| NAA | C6 | N1 | 120.1° | 120.4° |
| HAA1 | NAA | HAA2 | 109.5° | 120.0° |
| C5 | C6 | N1 | 119.9° | 119.1° |
| C6 | C5 | C4 | 117.4° | 118.4° |
| C6 | C5 | H5 | 121.3° | 120.8° |
| C6 | N1 | C2 | 121.5° | 120.8° |
| C4 | C5 | H5 | 121.3° | 120.8° |
| C5 | C4 | N3 | 120.6° | 119.1° |
| C5 | C4 | NAI | 119.7° | 120.4° |
| N1 | C2 | NAH | 120.0° | 119.1° |
| N1 | C2 | N3 | 120.0° | 121.7° |
| NAH | C2 | N3 | 119.9° | 119.1° |
| C2 | NAH | HAH1 | 124.8° | 120.0° |
| C2 | NAH | HAH2 | 110.4° | 120.0° |
| C2 | N3 | C4 | 120.7° | 120.8° |
| HAH1 | NAH | HAH2 | 124.8° | 120.0° |
| N3 | C4 | NAI | 119.7° | 120.5° |
| C4 | NAI | HAI1 | 125.1° | 120.0° |
| C4 | NAI | HAI2 | 109.7° | 120.0° |
| HAI1 | NAI | HAI2 | 125.1° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | NAA | HAA1 | HAA2 | 120.1° | 179.8° |
| NAA | C6 | C5 | N1 | 177.7° | 179.8° |
| NAA | C6 | C5 | C4 | 177.6° | 180.0° |
| NAA | C6 | C5 | H5 | 2.5° | 0.0° |
| NAA | C6 | N1 | C2 | 177.3° | 179.7° |
| HAA1 | NAA | C6 | C5 | 47.1° | 0.1° |
| HAA1 | NAA | C6 | N1 | 130.6° | 179.7° |
| HAA2 | NAA | C6 | C5 | 167.1° | 179.7° |
| HAA2 | NAA | C6 | N1 | 10.6° | 0.5° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C5 | C6 | N1 | C2 | 0.4° | 0.5° |
| C6 | C5 | C4 | N3 | 0.0° | 0.0° |
| C6 | C5 | C4 | NAI | 179.7° | 180.0° |
| N1 | C6 | C5 | C4 | 0.1° | 0.2° |
| N1 | C6 | C5 | H5 | 179.9° | 179.8° |
| C6 | N1 | C2 | NAH | 176.0° | 179.7° |
| C6 | N1 | C2 | N3 | 0.6° | 0.6° |
| C5 | C4 | N3 | C2 | 0.2° | 0.0° |
| C5 | C4 | N3 | NAI | 179.8° | 180.0° |
| C5 | C4 | NAI | HAI1 | 179.9° | 0.0° |
| C5 | C4 | NAI | HAI2 | 0.1° | 180.0° |
| H5 | C5 | C4 | N3 | 179.9° | 180.0° |
| H5 | C5 | C4 | NAI | 0.3° | 0.0° |
| N1 | C2 | NAH | N3 | 176.6° | 179.7° |
| N1 | C2 | NAH | HAH1 | 0.0° | 179.8° |
| N1 | C2 | NAH | HAH2 | 180.0° | 0.2° |
| N1 | C2 | N3 | C4 | 0.5° | 0.3° |
| C2 | NAH | HAH1 | HAH2 | 180.0° | 180.0° |
| NAH | C2 | N3 | C4 | 176.1° | 180.0° |
| N3 | C2 | NAH | HAH1 | 176.5° | 0.0° |
| N3 | C2 | NAH | HAH2 | 3.5° | 180.0° |
| C2 | N3 | C4 | NAI | 179.5° | 180.0° |
| N3 | C4 | NAI | HAI1 | 0.1° | 180.0° |
| N3 | C4 | NAI | HAI2 | 179.9° | 0.0° |
| C4 | NAI | HAI1 | HAI2 | 180.0° | 180.0° |
