QNC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C2 | sing | 1.48Å | 1.43Å | |
| C | O | doub | 1.21Å | 1.25Å | |
| C | O2 | sing | 1.35Å | 1.43Å | |
| N1 | C8A | doub | 1.33Å | 1.34Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.37Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | doub | 1.36Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C7 | doub | 1.36Å | 1.38Å | Aromatic |
| C8 | C8A | sing | 1.41Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C4A | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| C4A | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C8A | C4A | sing | 1.42Å | 1.36Å | Aromatic |
| O2 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C | O | 122.1° | 120.0° |
| C2 | C | O2 | 118.9° | 120.0° |
| C | C2 | N1 | 123.4° | 119.3° |
| C | C2 | C3 | 120.8° | 119.2° |
| O | C | O2 | 119.0° | 120.0° |
| C | O2 | H2 | 109.5° | 116.9° |
| C8A | N1 | C2 | 124.8° | 121.3° |
| N1 | C8A | C8 | 120.2° | 121.0° |
| N1 | C8A | C4A | 119.1° | 119.9° |
| N1 | C2 | C3 | 115.8° | 121.5° |
| C2 | C3 | C4 | 121.8° | 119.8° |
| C2 | C3 | H3 | 119.1° | 120.1° |
| C4 | C3 | H3 | 119.1° | 120.1° |
| C3 | C4 | H4 | 120.5° | 120.9° |
| C3 | C4 | C4A | 118.9° | 118.3° |
| H4 | C4 | C4A | 120.6° | 120.9° |
| H5 | C5 | C6 | 120.5° | 120.2° |
| H5 | C5 | C4A | 120.5° | 120.2° |
| C5 | C6 | H6 | 119.9° | 119.5° |
| C5 | C6 | C7 | 120.2° | 121.0° |
| C6 | C5 | C4A | 119.1° | 119.7° |
| H6 | C6 | C7 | 119.9° | 119.5° |
| C6 | C7 | H7 | 120.1° | 119.5° |
| C6 | C7 | C8 | 119.8° | 121.1° |
| H7 | C7 | C8 | 120.1° | 119.4° |
| C7 | C8 | C8A | 120.1° | 119.7° |
| C7 | C8 | H8 | 119.9° | 120.2° |
| C8A | C8 | H8 | 120.0° | 120.2° |
| C8 | C8A | C4A | 120.6° | 119.1° |
| C4 | C4A | C5 | 120.4° | 121.3° |
| C4 | C4A | C8A | 119.5° | 119.2° |
| C5 | C4A | C8A | 120.1° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C | O | O2 | 180.0° | 179.7° |
| C | C2 | N1 | C8A | 173.6° | 180.0° |
| C | C2 | N1 | C3 | 177.3° | 180.0° |
| C | C2 | C3 | C4 | 176.5° | 180.0° |
| C | C2 | C3 | H3 | 3.5° | 0.0° |
| C2 | C | O2 | H2 | 180.0° | 180.0° |
| O | C | C2 | N1 | 174.1° | 180.0° |
| O | C | C2 | C3 | 3.0° | 0.0° |
| O | C | O2 | H2 | 0.0° | 0.3° |
| O2 | C | C2 | N1 | 5.9° | 0.3° |
| O2 | C | C2 | C3 | 177.0° | 179.7° |
| C8A | N1 | C2 | C3 | 3.6° | 0.0° |
| N1 | C8A | C8 | C7 | 177.3° | 179.9° |
| N1 | C8A | C8 | C4A | 178.0° | 179.9° |
| N1 | C8A | C8 | H8 | 2.7° | 0.0° |
| N1 | C8A | C4A | C4 | 1.3° | 0.0° |
| N1 | C8A | C4A | C5 | 179.0° | 180.0° |
| N1 | C2 | C3 | C4 | 0.8° | 0.0° |
| N1 | C2 | C3 | H3 | 179.1° | 180.0° |
| C2 | N1 | C8A | C8 | 178.0° | 180.0° |
| C2 | N1 | C8A | C4A | 3.9° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4 | 178.5° | 180.0° |
| C2 | C3 | C4 | C4A | 1.5° | 0.0° |
| C3 | C4 | H4 | C4A | 180.0° | 180.0° |
| C3 | C4 | C4A | C5 | 178.4° | 180.0° |
| C3 | C4 | C4A | C8A | 1.3° | 0.0° |
| H3 | C3 | C4 | H4 | 1.4° | 0.0° |
| H3 | C3 | C4 | C4A | 178.6° | 180.0° |
| H4 | C4 | C4A | C5 | 1.5° | 0.0° |
| H4 | C4 | C4A | C8A | 178.8° | 180.0° |
| H5 | C5 | C6 | C4A | 180.0° | 180.0° |
| H5 | C5 | C6 | H6 | 1.9° | 0.0° |
| H5 | C5 | C6 | C7 | 178.1° | 180.0° |
| H5 | C5 | C4A | C4 | 0.1° | 0.1° |
| H5 | C5 | C4A | C8A | 179.6° | 180.0° |
| C5 | C6 | H6 | C7 | 180.0° | 180.0° |
| C5 | C6 | C7 | H7 | 176.4° | 180.0° |
| C5 | C6 | C7 | C8 | 3.6° | 0.0° |
| C6 | C5 | C4A | C4 | 179.9° | 180.0° |
| C6 | C5 | C4A | C8A | 0.4° | 0.0° |
| H6 | C6 | C7 | H7 | 3.7° | 0.0° |
| H6 | C6 | C7 | C8 | 176.3° | 180.0° |
| H6 | C6 | C5 | C4A | 178.1° | 180.0° |
| C6 | C7 | H7 | C8 | 180.0° | 180.0° |
| C6 | C7 | C8 | C8A | 3.1° | 0.0° |
| C6 | C7 | C8 | H8 | 176.9° | 180.0° |
| C7 | C6 | C5 | C4A | 1.9° | 0.0° |
| H7 | C7 | C8 | C8A | 177.0° | 180.0° |
| H7 | C7 | C8 | H8 | 3.1° | 0.0° |
| C7 | C8 | C8A | H8 | 180.0° | 180.0° |
| C7 | C8 | C8A | C4A | 0.7° | 0.0° |
| C8 | C8A | C4A | C4 | 179.3° | 180.0° |
| C8 | C8A | C4A | C5 | 1.0° | 0.0° |
| H8 | C8 | C8A | C4A | 179.2° | 180.0° |
| C4 | C4A | C5 | C8A | 179.7° | 180.0° |
