WEI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.44Å | Aromatic |
| C1 | N3 | sing | 1.34Å | 1.36Å | Aromatic |
| C1 | S4 | sing | 1.76Å | 1.62Å | Aromatic |
| C2 | C5 | sing | 1.42Å | 1.36Å | Aromatic |
| C2 | C6 | sing | 1.45Å | 1.58Å | Aromatic |
| N3 | C7 | doub | 1.32Å | 1.38Å | Aromatic |
| S4 | C8 | sing | 1.75Å | 1.58Å | Aromatic |
| C6 | C8 | doub | 1.32Å | 1.44Å | Aromatic |
| C5 | N9 | doub | 1.32Å | 1.35Å | Aromatic |
| C7 | N9 | sing | 1.33Å | 1.37Å | Aromatic |
| C5 | N10 | sing | 1.38Å | 1.42Å | |
| C7 | N11 | sing | 1.39Å | 1.38Å | |
| C6 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| N10 | H15 | sing | 0.97Å | 1.00Å | |
| N10 | H14 | sing | 0.97Å | 1.00Å | |
| N11 | H17 | sing | 0.97Å | 1.00Å | |
| N11 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N3 | 117.2° | 119.2° |
| C2 | C1 | S4 | 112.4° | 109.6° |
| C1 | C2 | C5 | 122.2° | 117.6° |
| C1 | C2 | C6 | 108.0° | 112.0° |
| N3 | C1 | S4 | 130.4° | 131.2° |
| C1 | N3 | C7 | 118.8° | 121.0° |
| C1 | S4 | C8 | 98.7° | 92.2° |
| C5 | C2 | C6 | 129.8° | 130.3° |
| C2 | C5 | N9 | 119.0° | 119.1° |
| C2 | C5 | N10 | 121.9° | 120.5° |
| C2 | C6 | C8 | 105.8° | 114.8° |
| C2 | C6 | H12 | 127.1° | 122.6° |
| N3 | C7 | N9 | 123.3° | 122.0° |
| N3 | C7 | N11 | 119.2° | 119.0° |
| S4 | C8 | C6 | 115.0° | 111.4° |
| S4 | C8 | H13 | 122.5° | 124.3° |
| C8 | C6 | H12 | 127.1° | 122.6° |
| C6 | C8 | H13 | 122.5° | 124.3° |
| C5 | N9 | C7 | 119.6° | 121.1° |
| N9 | C5 | N10 | 119.1° | 120.5° |
| N9 | C7 | N11 | 117.5° | 119.0° |
| C5 | N10 | H15 | 109.5° | 120.0° |
| C5 | N10 | H14 | 109.5° | 120.0° |
| C7 | N11 | H17 | 109.5° | 120.0° |
| C7 | N11 | H16 | 109.5° | 120.0° |
| H15 | N10 | H14 | 109.5° | 120.0° |
| H17 | N11 | H16 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N3 | S4 | 177.8° | 179.7° |
| C1 | C2 | C5 | C6 | 180.0° | 180.0° |
| C2 | C1 | N3 | C7 | 1.2° | 0.1° |
| C2 | C1 | S4 | C8 | 1.4° | 0.0° |
| C1 | C2 | C6 | C8 | 0.1° | 0.5° |
| C1 | C2 | C5 | N9 | 0.0° | 0.0° |
| C1 | C2 | C5 | N10 | 179.4° | 180.0° |
| C1 | C2 | C6 | H12 | 179.9° | 180.0° |
| N3 | C1 | C2 | C5 | 0.9° | 0.0° |
| N3 | C1 | C2 | C6 | 179.1° | 180.0° |
| N3 | C1 | S4 | C8 | 179.3° | 179.7° |
| C1 | N3 | C7 | N9 | 0.6° | 0.1° |
| C1 | N3 | C7 | N11 | 178.8° | 180.0° |
| S4 | C1 | C2 | C5 | 179.1° | 179.8° |
| S4 | C1 | C2 | C6 | 0.9° | 0.3° |
| S4 | C1 | N3 | C7 | 179.0° | 179.7° |
| C1 | S4 | C8 | C6 | 1.5° | 0.3° |
| C1 | S4 | C8 | H13 | 178.5° | 180.0° |
| C5 | C2 | C6 | C8 | 179.9° | 179.5° |
| C2 | C5 | N9 | N10 | 179.5° | 180.0° |
| C2 | C5 | N9 | C7 | 0.6° | 0.0° |
| C5 | C2 | C6 | H12 | 0.1° | 0.1° |
| C2 | C5 | N10 | H15 | 179.4° | 0.0° |
| C2 | C5 | N10 | H14 | 60.5° | 180.0° |
| C2 | C6 | C8 | S4 | 1.1° | 0.5° |
| C2 | C6 | C8 | H12 | 180.0° | 179.5° |
| C6 | C2 | C5 | N9 | 180.0° | 180.0° |
| C6 | C2 | C5 | N10 | 0.6° | 0.0° |
| C2 | C6 | C8 | H13 | 178.9° | 179.8° |
| N3 | C7 | N9 | C5 | 0.3° | 0.1° |
| N3 | C7 | N9 | N11 | 179.5° | 179.8° |
| N3 | C7 | N11 | H17 | 0.0° | 0.1° |
| N3 | C7 | N11 | H16 | 120.0° | 180.0° |
| S4 | C8 | C6 | H13 | 180.0° | 179.7° |
| S4 | C8 | C6 | H12 | 178.9° | 180.0° |
| C5 | N9 | C7 | N11 | 179.8° | 179.9° |
| N9 | C5 | N10 | H15 | 0.0° | 179.9° |
| N9 | C5 | N10 | H14 | 120.0° | 0.0° |
| C7 | N9 | C5 | N10 | 180.0° | 180.0° |
| N9 | C7 | N11 | H17 | 179.5° | 179.9° |
| N9 | C7 | N11 | H16 | 60.5° | 0.1° |
| C5 | N10 | H15 | H14 | 120.0° | 179.9° |
| C7 | N11 | H17 | H16 | 120.0° | 179.9° |
| H12 | C6 | C8 | H13 | 1.1° | 0.3° |
