NNO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| N1 | C6 | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | O3 | sing | 1.42Å | 1.27Å | |
| C2 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C7 | sing | 1.48Å | 1.54Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | O4 | sing | 1.36Å | 1.28Å | |
| C7 | O1 | doub | 1.21Å | 1.22Å | |
| C7 | O2 | sing | 1.35Å | 1.24Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 119.7° | 121.8° |
| C2 | N1 | O3 | 120.0° | 119.1° |
| N1 | C2 | C3 | 122.2° | 120.6° |
| N1 | C2 | H2 | 116.0° | 119.7° |
| C6 | N1 | O3 | 120.3° | 119.1° |
| N1 | C6 | C5 | 122.4° | 120.9° |
| N1 | C6 | O4 | 120.1° | 119.5° |
| C3 | C2 | H2 | 121.8° | 119.7° |
| C2 | C3 | C4 | 117.9° | 119.0° |
| C2 | C3 | C7 | 122.6° | 120.5° |
| C4 | C3 | C7 | 119.4° | 120.5° |
| C3 | C4 | C5 | 119.2° | 118.4° |
| C3 | C4 | H4 | 121.3° | 120.8° |
| C3 | C7 | O1 | 121.7° | 120.0° |
| C3 | C7 | O2 | 120.8° | 120.0° |
| C5 | C4 | H4 | 119.5° | 120.8° |
| C4 | C5 | C6 | 118.4° | 119.3° |
| C4 | C5 | H5 | 119.9° | 120.3° |
| C6 | C5 | H5 | 121.7° | 120.4° |
| C5 | C6 | O4 | 117.4° | 119.5° |
| C6 | O4 | HO4 | 120.1° | 106.7° |
| O1 | C7 | O2 | 117.5° | 120.0° |
| C7 | O2 | HO2 | 120.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | O3 | 178.5° | 179.6° |
| N1 | C2 | C3 | H2 | 180.0° | 179.3° |
| N1 | C2 | C3 | C4 | 1.3° | 0.6° |
| N1 | C2 | C3 | C7 | 177.1° | 179.7° |
| C2 | N1 | C6 | C5 | 0.4° | 0.4° |
| C2 | N1 | C6 | O4 | 177.7° | 179.7° |
| C6 | N1 | C2 | C3 | 0.7° | 0.7° |
| C6 | N1 | C2 | H2 | 179.3° | 180.0° |
| N1 | C6 | C5 | C4 | 0.7° | 0.1° |
| N1 | C6 | C5 | O4 | 177.4° | 179.9° |
| N1 | C6 | C5 | H5 | 179.3° | 179.9° |
| N1 | C6 | O4 | HO4 | 180.0° | 90.0° |
| O3 | N1 | C2 | C3 | 177.9° | 179.7° |
| O3 | N1 | C2 | H2 | 2.1° | 0.3° |
| O3 | N1 | C6 | C5 | 178.2° | 180.0° |
| O3 | N1 | C6 | O4 | 0.9° | 0.1° |
| C2 | C3 | C4 | C7 | 175.9° | 179.7° |
| C2 | C3 | C4 | C5 | 1.6° | 0.3° |
| C2 | C3 | C4 | H4 | 178.4° | 179.8° |
| C2 | C3 | C7 | O1 | 1.7° | 179.7° |
| C2 | C3 | C7 | O2 | 179.2° | 0.3° |
| H2 | C2 | C3 | C4 | 178.7° | 180.0° |
| H2 | C2 | C3 | C7 | 2.9° | 0.3° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.3° | 0.0° |
| C3 | C4 | C5 | H5 | 178.7° | 180.0° |
| C4 | C3 | C7 | O1 | 177.5° | 0.0° |
| C4 | C3 | C7 | O2 | 3.4° | 180.0° |
| C7 | C3 | C4 | C5 | 177.5° | 180.0° |
| C7 | C3 | C4 | H4 | 2.5° | 0.0° |
| C3 | C7 | O1 | O2 | 179.1° | 180.0° |
| C3 | C7 | O2 | HO2 | 179.9° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | O4 | 178.0° | 180.0° |
| H4 | C4 | C5 | C6 | 178.7° | 180.0° |
| H4 | C4 | C5 | H5 | 1.3° | 0.0° |
| C5 | C6 | O4 | HO4 | 2.5° | 90.1° |
| H5 | C5 | C6 | O4 | 1.9° | 0.0° |
| O1 | C7 | O2 | HO2 | 0.8° | 0.0° |
