S3V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C1 | doub | 1.32Å | 1.36Å | Aromatic |
| N | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.48Å | |
| O | C5 | doub | 1.21Å | 1.35Å | |
| C5 | O1 | sing | 1.35Å | 1.22Å | |
| C | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N | C2 | 117.7° | 122.1° |
| N | C1 | C | 123.2° | 120.9° |
| N | C1 | H2 | 118.4° | 119.6° |
| N | C2 | C3 | 123.4° | 120.9° |
| N | C2 | H3 | 118.3° | 119.6° |
| C1 | C | C4 | 117.6° | 119.0° |
| C1 | C | H1 | 121.2° | 120.5° |
| C | C1 | H2 | 118.4° | 119.5° |
| C2 | C3 | C4 | 118.3° | 119.0° |
| C3 | C2 | H3 | 118.3° | 119.5° |
| C2 | C3 | H4 | 120.9° | 120.5° |
| C | C4 | C3 | 119.8° | 118.2° |
| C | C4 | C5 | 123.1° | 120.9° |
| C4 | C | H1 | 121.2° | 120.5° |
| C3 | C4 | C5 | 117.1° | 120.9° |
| C4 | C3 | H4 | 120.9° | 120.5° |
| C4 | C5 | O | 115.1° | 120.0° |
| C4 | C5 | O1 | 127.3° | 120.0° |
| O | C5 | O1 | 117.6° | 120.0° |
| C5 | O1 | H5 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C1 | C | H2 | 180.0° | 180.0° |
| C1 | N | C2 | C3 | 0.2° | 0.3° |
| N | C1 | C | C4 | 0.1° | 0.1° |
| N | C1 | C | H1 | 179.9° | 180.0° |
| C1 | N | C2 | H3 | 179.8° | 180.0° |
| C2 | N | C1 | C | 0.6° | 0.3° |
| N | C2 | C3 | H3 | 180.0° | 179.7° |
| N | C2 | C3 | C4 | 0.8° | 0.1° |
| C2 | N | C1 | H2 | 179.4° | 179.7° |
| N | C2 | C3 | H4 | 179.2° | 180.0° |
| C1 | C | C4 | H1 | 180.0° | 180.0° |
| C1 | C | C4 | C3 | 0.9° | 0.2° |
| C1 | C | C4 | C5 | 175.5° | 180.0° |
| C2 | C3 | C4 | C | 1.4° | 0.2° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 175.3° | 179.9° |
| C | C4 | C3 | C5 | 176.6° | 179.8° |
| C | C4 | C5 | O | 15.1° | 0.0° |
| C | C4 | C5 | O1 | 165.2° | 180.0° |
| C4 | C | C1 | H2 | 179.9° | 180.0° |
| C | C4 | C3 | H4 | 178.6° | 179.8° |
| C3 | C4 | C5 | O | 161.4° | 179.7° |
| C3 | C4 | C5 | O1 | 18.3° | 0.3° |
| C3 | C4 | C | H1 | 179.1° | 179.8° |
| C4 | C3 | C2 | H3 | 179.2° | 179.7° |
| C4 | C5 | O | O1 | 179.7° | 180.0° |
| C5 | C4 | C | H1 | 4.5° | 0.0° |
| C5 | C4 | C3 | H4 | 4.7° | 0.0° |
| C4 | C5 | O1 | H5 | 179.7° | 180.0° |
| O | C5 | O1 | H5 | 0.0° | 0.0° |
| H1 | C | C1 | H2 | 0.1° | 0.0° |
| H3 | C2 | C3 | H4 | 0.8° | 0.3° |
