W1W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | doub | 1.39Å | 1.34Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | N | doub | 1.32Å | 1.31Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.35Å | Aromatic |
| N | C3 | sing | 1.32Å | 1.29Å | Aromatic |
| C3 | S | sing | 1.76Å | 1.68Å | |
| S | C5 | sing | 1.76Å | 1.82Å | |
| C5 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.35Å | Aromatic |
| N1 | C9 | sing | 1.32Å | 1.32Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.35Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.42Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.33Å | Aromatic |
| C8 | N2 | sing | 1.40Å | 1.36Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 117.3° | 119.3° |
| C1 | C | C4 | 118.6° | 118.5° |
| C | C1 | H5 | 121.3° | 120.3° |
| C1 | C | H9 | 120.7° | 120.8° |
| C1 | C2 | N | 125.3° | 120.8° |
| C2 | C1 | H5 | 121.4° | 120.4° |
| C1 | C2 | H8 | 117.4° | 119.6° |
| C | C4 | C3 | 118.2° | 119.1° |
| C | C4 | H7 | 120.9° | 120.4° |
| C4 | C | H9 | 120.7° | 120.8° |
| C2 | N | C3 | 114.7° | 121.6° |
| N | C2 | H8 | 117.3° | 119.6° |
| C4 | C3 | N | 125.9° | 120.6° |
| C4 | C3 | S | 117.6° | 119.7° |
| C3 | C4 | H7 | 120.9° | 120.5° |
| N | C3 | S | 116.4° | 119.7° |
| C3 | S | C5 | 105.0° | 103.0° |
| S | C5 | N1 | 120.3° | 119.7° |
| S | C5 | C6 | 118.1° | 119.6° |
| N1 | C5 | C6 | 121.5° | 120.7° |
| C5 | N1 | C9 | 117.1° | 121.7° |
| C5 | C6 | C7 | 120.9° | 119.2° |
| C5 | C6 | H6 | 119.5° | 120.4° |
| N1 | C9 | C8 | 123.2° | 120.8° |
| N1 | C9 | H4 | 118.4° | 119.7° |
| C6 | C7 | C8 | 120.3° | 118.5° |
| C6 | C7 | H1 | 119.9° | 120.8° |
| C7 | C6 | H6 | 119.6° | 120.5° |
| C9 | C8 | C7 | 117.0° | 119.1° |
| C9 | C8 | N2 | 124.0° | 120.4° |
| C8 | C9 | H4 | 118.4° | 119.6° |
| C7 | C8 | N2 | 118.9° | 120.4° |
| C8 | C7 | H1 | 119.9° | 120.8° |
| C8 | N2 | H2 | 109.5° | 120.0° |
| C8 | N2 | H3 | 109.5° | 120.0° |
| H2 | N2 | H3 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H5 | 180.0° | 179.6° |
| C1 | C | C4 | H9 | 180.0° | 180.0° |
| C | C1 | C2 | N | 0.4° | 0.1° |
| C1 | C | C4 | C3 | 0.8° | 0.0° |
| C1 | C | C4 | H7 | 179.2° | 180.0° |
| C | C1 | C2 | H8 | 179.6° | 180.0° |
| C2 | C1 | C | C4 | 0.1° | 0.1° |
| C1 | C2 | N | H8 | 180.0° | 179.9° |
| C1 | C2 | N | C3 | 0.1° | 0.0° |
| C2 | C1 | C | H9 | 179.9° | 180.0° |
| C | C4 | C3 | H7 | 180.0° | 180.0° |
| C | C4 | C3 | N | 1.1° | 0.0° |
| C | C4 | C3 | S | 176.9° | 180.0° |
| C4 | C | C1 | H5 | 179.9° | 179.7° |
| C2 | N | C3 | C4 | 0.7° | 0.0° |
| C2 | N | C3 | S | 177.3° | 180.0° |
| N | C2 | C1 | H5 | 179.6° | 179.7° |
| C4 | C3 | N | S | 178.0° | 180.0° |
| C4 | C3 | S | C5 | 150.8° | 180.0° |
| C3 | C4 | C | H9 | 179.2° | 180.0° |
| N | C3 | S | C5 | 27.4° | 0.0° |
| N | C3 | C4 | H7 | 178.8° | 180.0° |
| C3 | N | C2 | H8 | 179.9° | 179.9° |
| C3 | S | C5 | N1 | 108.4° | 0.0° |
| C3 | S | C5 | C6 | 75.8° | 180.0° |
| S | C3 | C4 | H7 | 3.1° | 0.0° |
| S | C5 | N1 | C6 | 175.7° | 180.0° |
| S | C5 | N1 | C9 | 173.4° | 179.9° |
| S | C5 | C6 | C7 | 173.6° | 180.0° |
| S | C5 | C6 | H6 | 6.4° | 0.0° |
| N1 | C5 | C6 | C7 | 2.2° | 0.0° |
| C5 | N1 | C9 | C8 | 0.2° | 0.1° |
| C5 | N1 | C9 | H4 | 179.8° | 179.9° |
| N1 | C5 | C6 | H6 | 177.8° | 180.0° |
| C6 | C5 | N1 | C9 | 2.3° | 0.1° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C5 | C6 | C7 | H1 | 179.8° | 180.0° |
| N1 | C9 | C8 | H4 | 180.0° | 179.8° |
| N1 | C9 | C8 | C7 | 2.0° | 0.1° |
| N1 | C9 | C8 | N2 | 175.0° | 179.9° |
| C6 | C7 | C8 | C9 | 2.2° | 0.0° |
| C6 | C7 | C8 | H1 | 180.0° | 180.0° |
| C6 | C7 | C8 | N2 | 175.0° | 180.0° |
| C9 | C8 | C7 | N2 | 177.2° | 180.0° |
| C9 | C8 | C7 | H1 | 177.8° | 180.0° |
| C9 | C8 | N2 | H2 | 180.0° | 180.0° |
| C9 | C8 | N2 | H3 | 60.0° | 0.0° |
| C7 | C8 | N2 | H2 | 3.0° | 0.0° |
| C7 | C8 | N2 | H3 | 123.0° | 180.0° |
| C7 | C8 | C9 | H4 | 178.0° | 179.9° |
| C8 | C7 | C6 | H6 | 179.8° | 180.0° |
| N2 | C8 | C7 | H1 | 5.0° | 0.0° |
| C8 | N2 | H2 | H3 | 120.0° | 180.0° |
| N2 | C8 | C9 | H4 | 5.0° | 0.1° |
| H1 | C7 | C6 | H6 | 0.2° | 0.0° |
| H5 | C1 | C2 | H8 | 0.4° | 0.4° |
| H5 | C1 | C | H9 | 0.1° | 0.4° |
| H7 | C4 | C | H9 | 0.8° | 0.0° |
