A1IAX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | N2 | sing | 1.22Å | 1.22Å | |
| N2 | O4 | doub | 1.22Å | 1.22Å | |
| N2 | C7 | sing | 1.48Å | 1.45Å | |
| C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.36Å | Aromatic |
| C7 | C1 | doub | 1.39Å | 1.43Å | Aromatic |
| C4 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | N1 | sing | 1.39Å | 1.35Å | |
| C2 | C3 | sing | 1.47Å | 1.52Å | |
| C3 | O1 | doub | 1.22Å | 1.26Å | |
| C3 | O2 | sing | 1.35Å | 1.25Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| O2 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | N2 | O4 | 122.3° | 119.9° |
| O3 | N2 | C7 | 118.0° | 120.1° |
| O4 | N2 | C7 | 119.7° | 120.0° |
| N2 | C7 | C6 | 116.3° | 120.0° |
| N2 | C7 | C1 | 124.0° | 119.9° |
| C5 | C6 | C7 | 120.6° | 120.4° |
| C6 | C5 | C4 | 120.3° | 120.4° |
| C6 | C5 | H4 | 119.9° | 119.8° |
| C5 | C6 | H5 | 119.7° | 119.8° |
| C6 | C7 | C1 | 119.6° | 120.1° |
| C7 | C6 | H5 | 119.7° | 119.8° |
| C5 | C4 | C2 | 121.9° | 119.9° |
| C5 | C4 | H3 | 119.0° | 120.1° |
| C4 | C5 | H4 | 119.8° | 119.8° |
| C7 | C1 | C2 | 118.4° | 119.6° |
| C7 | C1 | N1 | 121.5° | 120.2° |
| C4 | C2 | C1 | 119.1° | 119.6° |
| C4 | C2 | C3 | 116.5° | 120.2° |
| C2 | C4 | H3 | 119.0° | 120.0° |
| C2 | C1 | N1 | 120.1° | 120.2° |
| C1 | C2 | C3 | 124.3° | 120.2° |
| C1 | N1 | H2 | 109.5° | 120.0° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C2 | C3 | O1 | 116.7° | 120.0° |
| C2 | C3 | O2 | 120.3° | 120.0° |
| O1 | C3 | O2 | 123.0° | 120.0° |
| C3 | O2 | H6 | 109.5° | 117.0° |
| H2 | N1 | H1 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | N2 | O4 | C7 | 179.2° | 179.9° |
| O3 | N2 | C7 | C6 | 1.8° | 174.2° |
| O3 | N2 | C7 | C1 | 177.9° | 5.8° |
| O4 | N2 | C7 | C6 | 177.5° | 5.9° |
| O4 | N2 | C7 | C1 | 2.9° | 174.1° |
| N2 | C7 | C6 | C5 | 180.0° | 180.0° |
| N2 | C7 | C6 | C1 | 179.7° | 180.0° |
| N2 | C7 | C1 | C2 | 179.6° | 179.9° |
| N2 | C7 | C1 | N1 | 0.4° | 0.0° |
| N2 | C7 | C6 | H5 | 0.0° | 0.1° |
| C5 | C6 | C7 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | C1 | 0.3° | 0.0° |
| C6 | C5 | C4 | C2 | 0.1° | 0.0° |
| C6 | C5 | C4 | H3 | 179.9° | 179.7° |
| C7 | C6 | C5 | C4 | 0.0° | 0.1° |
| C6 | C7 | C1 | C2 | 0.7° | 0.0° |
| C6 | C7 | C1 | N1 | 180.0° | 180.0° |
| C7 | C6 | C5 | H4 | 180.0° | 180.0° |
| C5 | C4 | C2 | H3 | 180.0° | 179.7° |
| C5 | C4 | C2 | C1 | 0.5° | 0.0° |
| C5 | C4 | C2 | C3 | 179.6° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C7 | C1 | C2 | C4 | 0.8° | 0.1° |
| C7 | C1 | C2 | N1 | 179.2° | 179.9° |
| C7 | C1 | C2 | C3 | 179.8° | 179.7° |
| C7 | C1 | N1 | H2 | 180.0° | 32.8° |
| C7 | C1 | N1 | H1 | 60.0° | 147.6° |
| C1 | C7 | C6 | H5 | 179.7° | 179.9° |
| C4 | C2 | C1 | C3 | 178.9° | 179.6° |
| C4 | C2 | C1 | N1 | 179.9° | 180.0° |
| C4 | C2 | C3 | O1 | 3.3° | 174.5° |
| C4 | C2 | C3 | O2 | 175.1° | 5.6° |
| C2 | C4 | C5 | H4 | 179.9° | 180.0° |
| C1 | C2 | C3 | O1 | 177.7° | 5.1° |
| C1 | C2 | C3 | O2 | 3.8° | 174.8° |
| C2 | C1 | N1 | H2 | 0.8° | 147.3° |
| C2 | C1 | N1 | H1 | 119.2° | 32.3° |
| C1 | C2 | C4 | H3 | 179.5° | 179.7° |
| N1 | C1 | C2 | C3 | 1.0° | 0.4° |
| C1 | N1 | H2 | H1 | 120.0° | 179.6° |
| C2 | C3 | O1 | O2 | 178.4° | 179.9° |
| C3 | C2 | C4 | H3 | 0.5° | 0.0° |
| C2 | C3 | O2 | H6 | 178.4° | 180.0° |
| O1 | C3 | O2 | H6 | 0.0° | 0.1° |
| H3 | C4 | C5 | H4 | 0.1° | 0.3° |
| H4 | C5 | C6 | H5 | 0.0° | 0.1° |
