4WL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C1 | doub | 1.22Å | 1.25Å | |
| C1 | O3 | sing | 1.35Å | 1.26Å | |
| C1 | C4 | sing | 1.46Å | 1.49Å | |
| C4 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | N8 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.33Å | Aromatic |
| C6 | S11 | sing | 1.76Å | 1.68Å | Aromatic |
| C7 | N8 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| S11 | C10 | sing | 1.76Å | 1.76Å | Aromatic |
| C10 | C9 | doub | 1.33Å | 1.41Å | Aromatic |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N8 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | O3 | 121.7° | 120.0° |
| O2 | C1 | C4 | 117.9° | 120.0° |
| O3 | C1 | C4 | 120.4° | 120.0° |
| C1 | O3 | H3 | 109.5° | 114.0° |
| C1 | C4 | C5 | 125.3° | 125.8° |
| C1 | C4 | N8 | 123.1° | 125.8° |
| C5 | C4 | N8 | 111.5° | 108.4° |
| C4 | C5 | C6 | 102.2° | 107.5° |
| C4 | C5 | H5 | 128.9° | 126.2° |
| C4 | N8 | C7 | 104.5° | 108.6° |
| C4 | N8 | H8 | 127.7° | 125.7° |
| C5 | C6 | C7 | 112.0° | 108.1° |
| C5 | C6 | S11 | 136.4° | 142.4° |
| C6 | C5 | H5 | 128.9° | 126.3° |
| C7 | C6 | S11 | 111.4° | 109.6° |
| C6 | C7 | N8 | 109.6° | 107.4° |
| C6 | C7 | C9 | 117.8° | 113.0° |
| C6 | S11 | C10 | 91.9° | 91.3° |
| N8 | C7 | C9 | 132.4° | 139.6° |
| C7 | N8 | H8 | 127.7° | 125.7° |
| C7 | C9 | C10 | 108.2° | 115.7° |
| C7 | C9 | H9 | 125.9° | 122.2° |
| S11 | C10 | C9 | 110.6° | 110.5° |
| S11 | C10 | H10 | 124.7° | 124.7° |
| C10 | C9 | H9 | 125.9° | 122.2° |
| C9 | C10 | H10 | 124.7° | 124.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | O3 | C4 | 177.6° | 179.7° |
| O2 | C1 | C4 | C5 | 179.2° | 0.1° |
| O2 | C1 | C4 | N8 | 0.1° | 179.7° |
| O2 | C1 | O3 | H3 | 0.0° | 0.0° |
| O3 | C1 | C4 | C5 | 1.5° | 179.8° |
| O3 | C1 | C4 | N8 | 177.8° | 0.6° |
| C1 | C4 | C5 | N8 | 179.3° | 179.7° |
| C1 | C4 | C5 | C6 | 178.9° | 180.0° |
| C1 | C4 | N8 | C7 | 178.9° | 179.8° |
| C4 | C1 | O3 | H3 | 177.6° | 179.7° |
| C1 | C4 | C5 | H5 | 1.1° | 0.0° |
| C1 | C4 | N8 | H8 | 1.1° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 2.6° | 0.0° |
| C4 | C5 | C6 | S11 | 178.2° | 179.9° |
| C5 | C4 | N8 | C7 | 1.8° | 0.5° |
| C5 | C4 | N8 | H8 | 178.3° | 179.7° |
| N8 | C4 | C5 | C6 | 0.4° | 0.3° |
| C4 | N8 | C7 | C6 | 3.4° | 0.5° |
| C4 | N8 | C7 | H8 | 180.0° | 179.8° |
| C4 | N8 | C7 | C9 | 178.2° | 180.0° |
| N8 | C4 | C5 | H5 | 179.6° | 179.7° |
| C5 | C6 | C7 | S11 | 176.7° | 179.9° |
| C5 | C6 | C7 | N8 | 3.9° | 0.3° |
| C5 | C6 | C7 | C9 | 179.6° | 180.0° |
| C5 | C6 | S11 | C10 | 177.6° | 180.0° |
| C6 | C7 | N8 | C9 | 174.8° | 179.5° |
| C7 | C6 | S11 | C10 | 2.1° | 0.1° |
| C6 | C7 | C9 | C10 | 3.4° | 0.0° |
| C7 | C6 | C5 | H5 | 177.3° | 180.0° |
| C6 | C7 | N8 | H8 | 176.6° | 179.7° |
| C6 | C7 | C9 | H9 | 176.5° | 180.0° |
| S11 | C6 | C7 | N8 | 179.4° | 179.7° |
| S11 | C6 | C7 | C9 | 3.7° | 0.1° |
| C6 | S11 | C10 | C9 | 0.2° | 0.0° |
| S11 | C6 | C5 | H5 | 1.8° | 0.1° |
| C6 | S11 | C10 | H10 | 179.8° | 180.0° |
| N8 | C7 | C9 | C10 | 178.0° | 179.6° |
| N8 | C7 | C9 | H9 | 2.0° | 0.4° |
| C7 | C9 | C10 | S11 | 1.6° | 0.0° |
| C7 | C9 | C10 | H9 | 180.0° | 180.0° |
| C9 | C7 | N8 | H8 | 1.8° | 0.2° |
| C7 | C9 | C10 | H10 | 178.3° | 179.9° |
| S11 | C10 | C9 | H10 | 180.0° | 179.9° |
| S11 | C10 | C9 | H9 | 178.4° | 180.0° |
| H9 | C9 | C10 | H10 | 1.7° | 0.1° |
