KLW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C7 | sing | 1.35Å | 1.31Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| N | HNA | sing | 0.97Å | 1.00Å | |
| C6 | C1 | doub | 1.38Å | 1.33Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.36Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | O1 | doub | 1.22Å | 1.24Å | |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | O2 | sing | 1.35Å | 1.29Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O3 | C8 | doub | 1.21Å | 1.17Å | |
| C5 | C4 | doub | 1.41Å | 1.42Å | Aromatic |
| C4 | C8 | sing | 1.48Å | 1.50Å | |
| C7 | C5 | sing | 1.48Å | 1.49Å | |
| C6 | C5 | sing | 1.39Å | 1.43Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | N | HN | 120.0° | 120.0° |
| C7 | N | HNA | 120.0° | 120.1° |
| N | C7 | O1 | 120.5° | 120.0° |
| N | C7 | C5 | 120.7° | 120.0° |
| HN | N | HNA | 120.0° | 119.9° |
| C6 | C1 | C2 | 122.4° | 120.4° |
| C6 | C1 | H1 | 118.8° | 119.8° |
| C1 | C6 | C5 | 120.5° | 120.0° |
| C1 | C6 | H6 | 119.8° | 120.0° |
| C2 | C1 | H1 | 118.8° | 119.8° |
| C1 | C2 | C3 | 118.8° | 120.4° |
| C1 | C2 | H2 | 120.6° | 119.8° |
| O1 | C7 | C5 | 118.7° | 120.0° |
| C3 | C2 | H2 | 120.6° | 119.8° |
| C2 | C3 | C4 | 121.6° | 120.0° |
| C2 | C3 | H3 | 119.2° | 120.0° |
| C8 | O2 | HO2 | 109.5° | 117.0° |
| O2 | C8 | O3 | 124.4° | 120.0° |
| O2 | C8 | C4 | 116.4° | 120.0° |
| C4 | C3 | H3 | 119.2° | 120.0° |
| C3 | C4 | C5 | 117.8° | 119.6° |
| C3 | C4 | C8 | 116.5° | 120.2° |
| O3 | C8 | C4 | 119.2° | 120.0° |
| C5 | C4 | C8 | 125.6° | 120.2° |
| C4 | C5 | C7 | 121.7° | 120.2° |
| C4 | C5 | C6 | 118.9° | 119.6° |
| C7 | C5 | C6 | 119.4° | 120.2° |
| C5 | C6 | H6 | 119.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | N | HN | HNA | 180.0° | 179.8° |
| N | C7 | O1 | C5 | 176.8° | 179.9° |
| N | C7 | C5 | C4 | 36.4° | 124.7° |
| N | C7 | C5 | C6 | 145.4° | 55.1° |
| HN | N | C7 | O1 | 0.0° | 0.0° |
| HN | N | C7 | C5 | 176.7° | 180.0° |
| HNA | N | C7 | O1 | 180.0° | 179.7° |
| HNA | N | C7 | C5 | 3.3° | 0.2° |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C6 | C1 | C2 | C3 | 1.0° | 0.2° |
| C6 | C1 | C2 | H2 | 179.0° | 179.8° |
| C1 | C6 | C5 | C4 | 0.3° | 0.5° |
| C1 | C6 | C5 | C7 | 178.5° | 179.7° |
| C1 | C6 | C5 | H6 | 180.0° | 179.5° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| C2 | C1 | C6 | C5 | 0.7° | 0.5° |
| C2 | C1 | C6 | H6 | 179.3° | 180.0° |
| H1 | C1 | C2 | C3 | 179.0° | 180.0° |
| H1 | C1 | C2 | H2 | 1.0° | 0.0° |
| H1 | C1 | C6 | C5 | 179.3° | 179.8° |
| H1 | C1 | C6 | H6 | 0.7° | 0.2° |
| O1 | C7 | C5 | C4 | 146.9° | 55.2° |
| O1 | C7 | C5 | C6 | 31.3° | 125.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | C8 | 176.1° | 179.9° |
| H2 | C2 | C3 | C4 | 179.6° | 180.0° |
| H2 | C2 | C3 | H3 | 0.4° | 0.1° |
| O2 | C8 | C4 | C3 | 126.8° | 6.1° |
| O2 | C8 | O3 | C4 | 179.4° | 180.0° |
| O2 | C8 | C4 | C5 | 49.5° | 173.9° |
| HO2 | O2 | C8 | O3 | 0.0° | 0.0° |
| HO2 | O2 | C8 | C4 | 179.4° | 180.0° |
| C3 | C4 | C8 | O3 | 52.7° | 173.8° |
| C3 | C4 | C5 | C8 | 176.2° | 180.0° |
| C3 | C4 | C5 | C7 | 179.1° | 180.0° |
| C3 | C4 | C5 | C6 | 0.9° | 0.2° |
| H3 | C3 | C4 | C5 | 179.5° | 179.9° |
| H3 | C3 | C4 | C8 | 3.9° | 0.0° |
| O3 | C8 | C4 | C5 | 131.0° | 6.2° |
| C4 | C5 | C7 | C6 | 178.2° | 179.8° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| C8 | C4 | C5 | C7 | 2.8° | 0.0° |
| C8 | C4 | C5 | C6 | 175.4° | 179.8° |
| C7 | C5 | C6 | H6 | 1.5° | 0.2° |
