W3S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.36Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.42Å | Aromatic |
| N2 | C1 | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | N1 | sing | 1.29Å | 1.40Å | Aromatic |
| C1 | N3 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.35Å | Aromatic |
| N1 | C | doub | 1.31Å | 1.32Å | Aromatic |
| N3 | C5 | sing | 1.37Å | 1.38Å | Aromatic |
| N3 | C | sing | 1.36Å | 1.38Å | Aromatic |
| C | N | sing | 1.39Å | 1.35Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 119.4° | 119.2° |
| C2 | C3 | C4 | 120.9° | 119.9° |
| C2 | C3 | H5 | 119.6° | 120.1° |
| C3 | C2 | H6 | 120.3° | 120.4° |
| C2 | C1 | N2 | 131.6° | 133.5° |
| C2 | C1 | N3 | 118.0° | 119.6° |
| C1 | C2 | H6 | 120.3° | 120.4° |
| C3 | C4 | C5 | 120.0° | 120.4° |
| C3 | C4 | H1 | 120.0° | 119.8° |
| C4 | C3 | H5 | 119.5° | 120.0° |
| C1 | N2 | N1 | 107.1° | 109.7° |
| N2 | C1 | N3 | 110.4° | 106.9° |
| N2 | N1 | C | 107.4° | 110.3° |
| C1 | N3 | C5 | 122.3° | 120.4° |
| C1 | N3 | C | 104.1° | 105.8° |
| C4 | C5 | N3 | 119.3° | 120.5° |
| C5 | C4 | H1 | 120.0° | 119.8° |
| C4 | C5 | H2 | 120.3° | 119.7° |
| N1 | C | N3 | 111.0° | 107.4° |
| N1 | C | N | 126.6° | 126.3° |
| C5 | N3 | C | 133.6° | 133.8° |
| N3 | C5 | H2 | 120.3° | 119.8° |
| N3 | C | N | 122.4° | 126.3° |
| C | N | H3 | 109.5° | 120.0° |
| C | N | H4 | 109.5° | 120.0° |
| H3 | N | H4 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H6 | 180.0° | 179.9° |
| C2 | C3 | C4 | H5 | 180.0° | 179.9° |
| C3 | C2 | C1 | N2 | 179.1° | 180.0° |
| C3 | C2 | C1 | N3 | 0.8° | 0.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.1° |
| C2 | C3 | C4 | H1 | 179.3° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | C1 | N2 | N3 | 179.9° | 180.0° |
| C2 | C1 | N2 | N1 | 178.8° | 180.0° |
| C2 | C1 | N3 | C5 | 1.7° | 0.0° |
| C2 | C1 | N3 | C | 179.0° | 180.0° |
| C1 | C2 | C3 | H5 | 179.6° | 179.9° |
| C3 | C4 | C5 | H1 | 180.0° | 179.9° |
| C3 | C4 | C5 | N3 | 0.2° | 0.1° |
| C3 | C4 | C5 | H2 | 179.8° | 180.0° |
| C4 | C3 | C2 | H6 | 179.6° | 180.0° |
| C1 | N2 | N1 | C | 1.0° | 0.0° |
| N2 | C1 | N3 | C5 | 178.2° | 180.0° |
| N2 | C1 | N3 | C | 1.1° | 0.0° |
| N2 | C1 | C2 | H6 | 0.9° | 0.1° |
| N1 | N2 | C1 | N3 | 1.3° | 0.0° |
| N2 | N1 | C | N3 | 0.2° | 0.0° |
| N2 | N1 | C | N | 176.7° | 180.0° |
| C1 | N3 | C5 | C4 | 1.4° | 0.0° |
| C1 | N3 | C | N1 | 0.5° | 0.0° |
| C1 | N3 | C5 | C | 179.2° | 180.0° |
| C1 | N3 | C | N | 177.6° | 180.0° |
| C1 | N3 | C5 | H2 | 178.6° | 180.0° |
| N3 | C1 | C2 | H6 | 179.2° | 179.9° |
| C4 | C5 | N3 | H2 | 180.0° | 180.0° |
| C4 | C5 | N3 | C | 179.5° | 180.0° |
| C5 | C4 | C3 | H5 | 179.3° | 180.0° |
| N1 | C | N3 | C5 | 178.8° | 180.0° |
| N1 | C | N3 | N | 177.1° | 180.0° |
| N1 | C | N | H3 | 0.0° | 0.0° |
| N1 | C | N | H4 | 120.0° | 180.0° |
| C5 | N3 | C | N | 1.7° | 0.0° |
| N3 | C5 | C4 | H1 | 179.8° | 180.0° |
| C | N3 | C5 | H2 | 0.5° | 0.0° |
| N3 | C | N | H3 | 176.6° | 180.0° |
| N3 | C | N | H4 | 63.4° | 0.0° |
| C | N | H3 | H4 | 120.0° | 180.0° |
| H1 | C4 | C5 | H2 | 0.2° | 0.0° |
| H1 | C4 | C3 | H5 | 0.7° | 0.1° |
| H5 | C3 | C2 | H6 | 0.4° | 0.1° |
