YAN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | CAG | sing | 1.73Å | 1.73Å | |
| CAG | CAE | doub | 1.39Å | 1.40Å | Aromatic |
| CAG | CAH | sing | 1.39Å | 1.40Å | Aromatic |
| CAE | CAC | sing | 1.39Å | 1.39Å | Aromatic |
| CAE | HAE | sing | 1.09Å | 1.08Å | |
| CAC | CAD | doub | 1.39Å | 1.39Å | Aromatic |
| CAC | HAC | sing | 1.09Å | 1.08Å | |
| CAD | CAF | sing | 1.39Å | 1.39Å | Aromatic |
| CAD | HAD | sing | 1.09Å | 1.08Å | |
| CAF | CAH | doub | 1.40Å | 1.40Å | Aromatic |
| CAF | HAF | sing | 1.09Å | 1.08Å | |
| CAH | CL2 | sing | 1.73Å | 1.73Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | CAG | CAE | 119.1° | 117.8° |
| CL1 | CAG | CAH | 121.0° | 122.1° |
| CAE | CAG | CAH | 119.9° | 120.0° |
| CAG | CAE | CAC | 120.1° | 120.0° |
| CAG | CAE | HAE | 120.0° | 121.0° |
| CAG | CAH | CAF | 119.8° | 120.0° |
| CAG | CAH | CL2 | 120.8° | 122.2° |
| CAC | CAE | HAE | 120.0° | 119.0° |
| CAE | CAC | CAD | 120.1° | 120.0° |
| CAE | CAC | HAC | 119.9° | 120.0° |
| CAD | CAC | HAC | 119.9° | 120.0° |
| CAC | CAD | CAF | 119.9° | 120.0° |
| CAC | CAD | HAD | 120.0° | 120.0° |
| CAF | CAD | HAD | 120.1° | 120.0° |
| CAD | CAF | CAH | 120.3° | 120.0° |
| CAD | CAF | HAF | 119.8° | 119.1° |
| CAH | CAF | HAF | 119.9° | 121.0° |
| CAF | CAH | CL2 | 119.4° | 117.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | CAG | CAE | CAH | 179.6° | 179.9° |
| CL1 | CAG | CAE | CAC | 179.8° | 179.9° |
| CL1 | CAG | CAE | HAE | 0.2° | 0.0° |
| CL1 | CAG | CAH | CAF | 179.8° | 179.9° |
| CL1 | CAG | CAH | CL2 | 0.2° | 0.0° |
| CAG | CAE | CAC | HAE | 180.0° | 179.9° |
| CAG | CAE | CAC | CAD | 0.4° | 0.0° |
| CAG | CAE | CAC | HAC | 179.6° | 180.0° |
| CAE | CAG | CAH | CAF | 0.6° | 0.0° |
| CAE | CAG | CAH | CL2 | 179.8° | 180.0° |
| CAH | CAG | CAE | CAC | 0.6° | 0.0° |
| CAH | CAG | CAE | HAE | 179.4° | 179.9° |
| CAG | CAH | CAF | CAD | 0.4° | 0.0° |
| CAG | CAH | CAF | CL2 | 179.6° | 180.0° |
| CAG | CAH | CAF | HAF | 179.6° | 180.0° |
| CAE | CAC | CAD | HAC | 180.0° | 180.0° |
| CAE | CAC | CAD | CAF | 0.2° | 0.0° |
| CAE | CAC | CAD | HAD | 179.8° | 180.0° |
| HAE | CAE | CAC | CAD | 179.6° | 179.9° |
| HAE | CAE | CAC | HAC | 0.4° | 0.1° |
| CAC | CAD | CAF | HAD | 180.0° | 180.0° |
| CAC | CAD | CAF | CAH | 0.2° | 0.0° |
| CAC | CAD | CAF | HAF | 179.8° | 180.0° |
| HAC | CAC | CAD | CAF | 179.8° | 180.0° |
| HAC | CAC | CAD | HAD | 0.2° | 0.0° |
| CAD | CAF | CAH | HAF | 180.0° | 180.0° |
| CAD | CAF | CAH | CL2 | 180.0° | 180.0° |
| HAD | CAD | CAF | CAH | 179.8° | 180.0° |
| HAD | CAD | CAF | HAF | 0.2° | 0.0° |
| HAF | CAF | CAH | CL2 | 0.0° | 0.0° |
