2I3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C | sing | 1.74Å | 1.72Å | |
| C | C1 | doub | 1.34Å | 1.38Å | Aromatic |
| C | N1 | sing | 1.34Å | 1.35Å | Aromatic |
| C1 | N | sing | 1.39Å | 1.34Å | Aromatic |
| N1 | C2 | doub | 1.31Å | 1.30Å | Aromatic |
| N | C2 | sing | 1.36Å | 1.35Å | Aromatic |
| N | C4 | sing | 1.38Å | 1.36Å | Aromatic |
| C2 | S | sing | 1.77Å | 1.72Å | Aromatic |
| C4 | C3 | doub | 1.32Å | 1.33Å | Aromatic |
| C3 | S | sing | 1.77Å | 1.63Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C | C1 | 121.8° | 125.8° |
| CL | C | N1 | 124.1° | 125.8° |
| C1 | C | N1 | 114.1° | 108.4° |
| C | C1 | N | 102.4° | 107.4° |
| C | C1 | H3 | 128.8° | 126.3° |
| C | N1 | C2 | 102.0° | 109.0° |
| C1 | N | C2 | 108.0° | 105.6° |
| C1 | N | C4 | 139.7° | 138.9° |
| N | C1 | H3 | 128.8° | 126.3° |
| N1 | C2 | N | 113.5° | 109.6° |
| N1 | C2 | S | 136.4° | 144.6° |
| C2 | N | C4 | 112.3° | 115.5° |
| N | C2 | S | 110.1° | 105.8° |
| N | C4 | C3 | 112.9° | 118.7° |
| N | C4 | H1 | 123.6° | 120.7° |
| C2 | S | C3 | 91.3° | 94.3° |
| C4 | C3 | S | 113.4° | 105.6° |
| C3 | C4 | H1 | 123.6° | 120.6° |
| C4 | C3 | H2 | 123.3° | 127.2° |
| S | C3 | H2 | 123.3° | 127.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C | C1 | N1 | 178.7° | 180.0° |
| CL | C | C1 | N | 178.3° | 180.0° |
| CL | C | N1 | C2 | 178.2° | 180.0° |
| CL | C | C1 | H3 | 1.7° | 0.1° |
| C | C1 | N | H3 | 180.0° | 179.9° |
| C1 | C | N1 | C2 | 0.5° | 0.0° |
| C | C1 | N | C2 | 0.2° | 0.0° |
| C | C1 | N | C4 | 179.0° | 180.0° |
| N1 | C | C1 | N | 0.4° | 0.0° |
| C | N1 | C2 | N | 0.4° | 0.0° |
| C | N1 | C2 | S | 179.6° | 180.0° |
| N1 | C | C1 | H3 | 179.5° | 179.9° |
| C1 | N | C2 | N1 | 0.1° | 0.0° |
| C1 | N | C2 | C4 | 179.4° | 180.0° |
| C1 | N | C2 | S | 179.9° | 180.0° |
| C1 | N | C4 | C3 | 179.6° | 180.0° |
| C1 | N | C4 | H1 | 0.4° | 0.1° |
| N1 | C2 | N | S | 180.0° | 180.0° |
| N1 | C2 | N | C4 | 179.6° | 180.0° |
| N1 | C2 | S | C3 | 179.7° | 180.0° |
| C2 | N | C4 | C3 | 0.4° | 0.0° |
| N | C2 | S | C3 | 0.2° | 0.0° |
| C2 | N | C4 | H1 | 179.6° | 179.9° |
| C2 | N | C1 | H3 | 179.8° | 179.9° |
| C4 | N | C2 | S | 0.4° | 0.0° |
| N | C4 | C3 | H1 | 180.0° | 179.9° |
| N | C4 | C3 | S | 0.2° | 0.0° |
| N | C4 | C3 | H2 | 179.8° | 180.0° |
| C4 | N | C1 | H3 | 1.0° | 0.1° |
| C2 | S | C3 | C4 | 0.0° | 0.0° |
| C2 | S | C3 | H2 | 180.0° | 180.0° |
| C4 | C3 | S | H2 | 180.0° | 180.0° |
| S | C3 | C4 | H1 | 179.8° | 179.9° |
| H1 | C4 | C3 | H2 | 0.2° | 0.1° |
