KXQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C | doub | 1.21Å | 1.25Å | |
| O | C | sing | 1.35Å | 1.25Å | |
| C | C1 | sing | 1.47Å | 1.51Å | |
| C1 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | N | sing | 1.37Å | 1.37Å | Aromatic |
| C2 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| N | C3 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.47Å | 1.43Å | Aromatic |
| C3 | C4 | doub | 1.34Å | 1.36Å | Aromatic |
| N | H1 | sing | 0.97Å | 1.00Å | |
| O | H2 | sing | 0.97Å | 0.95Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C | O | 124.3° | 120.0° |
| O1 | C | C1 | 117.9° | 120.0° |
| O | C | C1 | 117.8° | 120.0° |
| C | O | H2 | 109.5° | 116.9° |
| C | C1 | C8 | 118.6° | 120.2° |
| C | C1 | C2 | 123.4° | 120.2° |
| C8 | C1 | C2 | 118.0° | 119.6° |
| C1 | C8 | C7 | 120.9° | 120.4° |
| C1 | C8 | H3 | 119.5° | 119.8° |
| C1 | C2 | N | 130.6° | 133.4° |
| C1 | C2 | C5 | 121.7° | 119.3° |
| C8 | C7 | C6 | 120.8° | 120.7° |
| C7 | C8 | H3 | 119.5° | 119.8° |
| C8 | C7 | H4 | 119.6° | 119.7° |
| N | C2 | C5 | 107.8° | 107.3° |
| C2 | N | C3 | 108.6° | 109.9° |
| C2 | N | H1 | 125.7° | 125.0° |
| C2 | C5 | C6 | 118.5° | 120.1° |
| C2 | C5 | C4 | 106.5° | 106.0° |
| C7 | C6 | C5 | 120.1° | 120.0° |
| C6 | C7 | H4 | 119.6° | 119.7° |
| C7 | C6 | H5 | 119.9° | 120.0° |
| N | C3 | C4 | 110.1° | 109.8° |
| C3 | N | H1 | 125.7° | 125.0° |
| N | C3 | H7 | 125.0° | 125.0° |
| C6 | C5 | C4 | 135.0° | 134.0° |
| C5 | C6 | H5 | 119.9° | 120.0° |
| C5 | C4 | C3 | 107.0° | 106.9° |
| C5 | C4 | H6 | 126.5° | 126.6° |
| C3 | C4 | H6 | 126.5° | 126.5° |
| C4 | C3 | H7 | 124.9° | 125.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C | O | C1 | 179.9° | 180.0° |
| O1 | C | C1 | C8 | 0.8° | 180.0° |
| O1 | C | C1 | C2 | 177.5° | 0.0° |
| O1 | C | O | H2 | 0.0° | 0.0° |
| O | C | C1 | C8 | 179.4° | 0.0° |
| O | C | C1 | C2 | 2.4° | 180.0° |
| C | C1 | C8 | C2 | 178.3° | 180.0° |
| C | C1 | C8 | C7 | 178.0° | 180.0° |
| C | C1 | C2 | N | 2.0° | 0.1° |
| C | C1 | C2 | C5 | 177.7° | 180.0° |
| C1 | C | O | H2 | 179.9° | 180.0° |
| C | C1 | C8 | H3 | 2.0° | 0.1° |
| C1 | C8 | C7 | H3 | 180.0° | 180.0° |
| C8 | C1 | C2 | N | 179.8° | 180.0° |
| C8 | C1 | C2 | C5 | 0.5° | 0.0° |
| C1 | C8 | C7 | C6 | 0.0° | 0.0° |
| C1 | C8 | C7 | H4 | 180.0° | 179.9° |
| C2 | C1 | C8 | C7 | 0.3° | 0.0° |
| C1 | C2 | N | C5 | 179.7° | 180.0° |
| C1 | C2 | N | C3 | 179.5° | 179.9° |
| C1 | C2 | C5 | C6 | 0.4° | 0.0° |
| C1 | C2 | C5 | C4 | 179.5° | 179.7° |
| C1 | C2 | N | H1 | 0.5° | 0.3° |
| C2 | C1 | C8 | H3 | 179.7° | 180.0° |
| C8 | C7 | C6 | H4 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.1° | 0.1° |
| C8 | C7 | C6 | H5 | 179.9° | 180.0° |
| C2 | N | C3 | H1 | 180.0° | 179.8° |
| N | C2 | C5 | C6 | 179.9° | 179.9° |
| N | C2 | C5 | C4 | 0.3° | 0.3° |
| C2 | N | C3 | C4 | 0.0° | 0.2° |
| C2 | N | C3 | H7 | 180.0° | 179.7° |
| C2 | C5 | C6 | C7 | 0.1° | 0.1° |
| C5 | C2 | N | C3 | 0.2° | 0.0° |
| C2 | C5 | C6 | C4 | 179.8° | 179.6° |
| C2 | C5 | C4 | C3 | 0.3° | 0.4° |
| C5 | C2 | N | H1 | 179.8° | 179.7° |
| C2 | C5 | C6 | H5 | 179.9° | 180.0° |
| C2 | C5 | C4 | H6 | 179.8° | 179.7° |
| C7 | C6 | C5 | H5 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 179.8° | 179.7° |
| C6 | C7 | C8 | H3 | 180.0° | 179.9° |
| N | C3 | C4 | C5 | 0.1° | 0.4° |
| N | C3 | C4 | H7 | 180.0° | 180.0° |
| N | C3 | C4 | H6 | 179.9° | 179.7° |
| C6 | C5 | C4 | C3 | 179.9° | 180.0° |
| C5 | C6 | C7 | H4 | 179.9° | 180.0° |
| C6 | C5 | C4 | H6 | 0.1° | 0.1° |
| C5 | C4 | C3 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | H5 | 0.2° | 0.4° |
| C5 | C4 | C3 | H7 | 179.9° | 179.6° |
| C4 | C3 | N | H1 | 180.0° | 180.0° |
| H1 | N | C3 | H7 | 0.0° | 0.0° |
| H3 | C8 | C7 | H4 | 0.0° | 0.0° |
| H4 | C7 | C6 | H5 | 0.1° | 0.1° |
| H6 | C4 | C3 | H7 | 0.1° | 0.3° |
