U0O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.35Å | 1.32Å | Aromatic |
| N1 | C | sing | 1.37Å | 1.36Å | Aromatic |
| C2 | N | doub | 1.31Å | 1.34Å | Aromatic |
| I | C | sing | 2.10Å | 2.07Å | |
| C | C1 | doub | 1.35Å | 1.36Å | Aromatic |
| N | C1 | sing | 1.34Å | 1.37Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C | 104.4° | 107.2° |
| N1 | C2 | N | 112.2° | 108.7° |
| C2 | N1 | H1 | 127.8° | 126.4° |
| N1 | C2 | H4 | 123.9° | 125.7° |
| N1 | C | I | 122.0° | 126.6° |
| N1 | C | C1 | 110.9° | 106.8° |
| C | N1 | H1 | 127.8° | 126.4° |
| C2 | N | C1 | 107.1° | 109.2° |
| N | C2 | H4 | 123.9° | 125.6° |
| I | C | C1 | 127.1° | 126.6° |
| C | C1 | N | 105.4° | 108.0° |
| C | C1 | H3 | 127.3° | 126.0° |
| N | C1 | H3 | 127.3° | 125.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C | H1 | 180.0° | 179.8° |
| N1 | C2 | N | H4 | 180.0° | 180.0° |
| C2 | N1 | C | I | 178.1° | 180.0° |
| C2 | N1 | C | C1 | 0.4° | 0.0° |
| N1 | C2 | N | C1 | 0.1° | 0.0° |
| C | N1 | C2 | N | 0.2° | 0.0° |
| N1 | C | I | C1 | 178.3° | 180.0° |
| N1 | C | C1 | N | 0.5° | 0.0° |
| N1 | C | C1 | H3 | 179.5° | 179.9° |
| C | N1 | C2 | H4 | 179.8° | 180.0° |
| C2 | N | C1 | C | 0.3° | 0.0° |
| N | C2 | N1 | H1 | 179.7° | 179.8° |
| C2 | N | C1 | H3 | 179.7° | 179.9° |
| I | C | C1 | N | 178.0° | 180.0° |
| I | C | N1 | H1 | 1.9° | 0.2° |
| I | C | C1 | H3 | 2.0° | 0.1° |
| C | C1 | N | H3 | 180.0° | 179.9° |
| C1 | C | N1 | H1 | 179.5° | 179.8° |
| C1 | N | C2 | H4 | 179.9° | 180.0° |
| H1 | N1 | C2 | H4 | 0.2° | 0.2° |
