W16
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CLA | CAC | sing | 1.80Å | 1.77Å | |
| CAC | CAD | sing | 1.53Å | 1.52Å | |
| CAD | CAI | sing | 1.51Å | 1.52Å | |
| CAI | SAG | sing | 1.76Å | 1.67Å | Aromatic |
| CAI | NAF | doub | 1.29Å | 1.35Å | Aromatic |
| SAG | CAH | sing | 1.77Å | 1.67Å | Aromatic |
| NAF | NAE | sing | 1.26Å | 1.25Å | Aromatic |
| NAE | CAH | doub | 1.30Å | 1.34Å | Aromatic |
| CAH | NAA | sing | 1.39Å | 1.33Å | |
| CAC | HAC1 | sing | 1.09Å | 1.10Å | |
| CAC | HAC2 | sing | 1.09Å | 1.10Å | |
| CAD | HAD1 | sing | 1.09Å | 1.10Å | |
| CAD | HAD2 | sing | 1.09Å | 1.10Å | |
| NAA | HAA1 | sing | 0.97Å | 1.00Å | |
| NAA | HAA2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CLA | CAC | CAD | 107.8° | 109.5° |
| CLA | CAC | HAC1 | 110.0° | 109.5° |
| CLA | CAC | HAC2 | 110.0° | 109.4° |
| CAC | CAD | CAI | 110.8° | 109.5° |
| CAD | CAC | HAC1 | 110.0° | 109.5° |
| CAD | CAC | HAC2 | 110.0° | 109.5° |
| CAC | CAD | HAD1 | 109.1° | 109.5° |
| CAC | CAD | HAD2 | 109.0° | 109.5° |
| CAD | CAI | SAG | 121.9° | 126.1° |
| CAD | CAI | NAF | 130.1° | 126.1° |
| CAI | CAD | HAD1 | 109.0° | 109.5° |
| CAI | CAD | HAD2 | 109.0° | 109.4° |
| SAG | CAI | NAF | 108.0° | 107.8° |
| CAI | SAG | CAH | 92.5° | 88.9° |
| CAI | NAF | NAE | 115.7° | 118.0° |
| SAG | CAH | NAE | 108.1° | 107.6° |
| SAG | CAH | NAA | 125.2° | 126.2° |
| NAF | NAE | CAH | 115.7° | 117.6° |
| NAE | CAH | NAA | 126.7° | 126.2° |
| CAH | NAA | HAA1 | 109.5° | 120.0° |
| CAH | NAA | HAA2 | 109.5° | 120.0° |
| HAC1 | CAC | HAC2 | 108.9° | 109.5° |
| HAD1 | CAD | HAD2 | 109.9° | 109.4° |
| HAA1 | NAA | HAA2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CLA | CAC | CAD | HAC1 | 120.0° | 120.0° |
| CLA | CAC | CAD | HAC2 | 120.0° | 119.9° |
| CLA | CAC | CAD | CAI | 132.9° | 180.0° |
| CLA | CAC | HAC1 | HAC2 | 120.7° | 120.0° |
| CLA | CAC | CAD | HAD1 | 107.1° | 60.0° |
| CLA | CAC | CAD | HAD2 | 12.9° | 60.0° |
| CAC | CAD | CAI | HAD1 | 120.0° | 120.0° |
| CAC | CAD | CAI | HAD2 | 120.0° | 120.0° |
| CAC | CAD | CAI | SAG | 89.3° | 90.0° |
| CAC | CAD | CAI | NAF | 90.9° | 89.7° |
| CAD | CAC | HAC1 | HAC2 | 120.7° | 120.0° |
| CAC | CAD | HAD1 | HAD2 | 119.5° | 120.0° |
| CAD | CAI | SAG | NAF | 179.9° | 179.7° |
| CAD | CAI | SAG | CAH | 179.6° | 180.0° |
| CAD | CAI | NAF | NAE | 179.8° | 179.9° |
| CAI | CAD | CAC | HAC1 | 12.9° | 60.0° |
| CAI | CAD | CAC | HAC2 | 107.2° | 60.1° |
| CAI | CAD | HAD1 | HAD2 | 119.4° | 119.9° |
| SAG | CAI | NAF | NAE | 0.1° | 0.2° |
| CAI | SAG | CAH | NAE | 0.3° | 0.2° |
| CAI | SAG | CAH | NAA | 180.0° | 180.0° |
| SAG | CAI | CAD | HAD1 | 30.7° | 150.0° |
| SAG | CAI | CAD | HAD2 | 150.7° | 30.0° |
| NAF | CAI | SAG | CAH | 0.2° | 0.2° |
| CAI | NAF | NAE | CAH | 0.2° | 0.0° |
| NAF | CAI | CAD | HAD1 | 149.1° | 30.3° |
| NAF | CAI | CAD | HAD2 | 29.1° | 150.3° |
| SAG | CAH | NAE | NAF | 0.3° | 0.2° |
| SAG | CAH | NAE | NAA | 179.7° | 179.7° |
| SAG | CAH | NAA | HAA1 | 0.0° | 0.1° |
| SAG | CAH | NAA | HAA2 | 120.0° | 180.0° |
| NAF | NAE | CAH | NAA | 180.0° | 179.9° |
| NAE | CAH | NAA | HAA1 | 179.6° | 179.8° |
| NAE | CAH | NAA | HAA2 | 60.4° | 0.3° |
| CAH | NAA | HAA1 | HAA2 | 120.0° | 179.9° |
| HAC1 | CAC | CAD | HAD1 | 132.9° | NaN° |
| HAC1 | CAC | CAD | HAD2 | 107.1° | 60.0° |
| HAC2 | CAC | CAD | HAD1 | 12.8° | 60.0° |
| HAC2 | CAC | CAD | HAD2 | 132.9° | 179.9° |
