3W3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAJ | CAI | sing | 1.51Å | 1.51Å | |
| CAJ | CAK | doub | 1.31Å | 1.51Å | |
| CAI | OAH | sing | 1.43Å | 1.41Å | |
| OAH | CAD | sing | 1.36Å | 1.39Å | |
| CAD | CAE | doub | 1.39Å | 1.50Å | Aromatic |
| CAD | CAC | sing | 1.39Å | 1.34Å | Aromatic |
| CAE | CAF | sing | 1.38Å | 1.34Å | Aromatic |
| CAC | CAB | doub | 1.38Å | 1.50Å | Aromatic |
| CAF | CAA | doub | 1.38Å | 1.49Å | Aromatic |
| CAB | CAA | sing | 1.38Å | 1.35Å | Aromatic |
| CAA | SAG | sing | 1.76Å | 1.75Å | |
| NAN | SAG | sing | 1.66Å | 1.61Å | |
| OAM | SAG | doub | 1.42Å | 1.43Å | |
| SAG | OAL | doub | 1.42Å | 1.45Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| NAN | HAO | sing | 0.97Å | 1.00Å | |
| NAN | HAN | sing | 0.97Å | 1.00Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAI | HAJ | sing | 1.09Å | 1.10Å | |
| CAJ | H1 | sing | 1.08Å | 1.08Å | |
| CAK | HAL | sing | 1.08Å | 1.08Å | |
| CAK | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAI | CAJ | CAK | 111.2° | 120.0° |
| CAJ | CAI | OAH | 107.8° | 109.5° |
| CAJ | CAI | HAI | 109.9° | 109.5° |
| CAJ | CAI | HAJ | 109.9° | 109.4° |
| CAI | CAJ | H1 | 124.4° | 120.0° |
| CAK | CAJ | H1 | 124.4° | 120.0° |
| CAJ | CAK | HAL | 120.0° | 120.0° |
| CAJ | CAK | H2 | 120.0° | 120.0° |
| CAI | OAH | CAD | 118.9° | 117.0° |
| OAH | CAI | HAI | 109.9° | 109.5° |
| OAH | CAI | HAJ | 109.9° | 109.5° |
| OAH | CAD | CAE | 121.0° | 120.1° |
| OAH | CAD | CAC | 117.2° | 120.0° |
| CAE | CAD | CAC | 121.8° | 119.9° |
| CAD | CAE | CAF | 119.0° | 120.0° |
| CAD | CAE | HAE | 120.5° | 120.0° |
| CAD | CAC | CAB | 119.1° | 119.9° |
| CAD | CAC | HAC | 120.4° | 120.0° |
| CAE | CAF | CAA | 119.4° | 120.1° |
| CAE | CAF | HAF | 120.3° | 120.0° |
| CAF | CAE | HAE | 120.5° | 120.0° |
| CAC | CAB | CAA | 119.0° | 120.1° |
| CAB | CAC | HAC | 120.4° | 120.1° |
| CAC | CAB | HAB | 120.5° | 119.9° |
| CAF | CAA | CAB | 121.6° | 120.1° |
| CAF | CAA | SAG | 118.6° | 120.0° |
| CAA | CAF | HAF | 120.3° | 120.0° |
| CAB | CAA | SAG | 119.8° | 119.9° |
| CAA | CAB | HAB | 120.5° | 120.0° |
| CAA | SAG | NAN | 109.3° | 107.2° |
| CAA | SAG | OAM | 105.1° | 106.4° |
| CAA | SAG | OAL | 105.3° | 106.4° |
| NAN | SAG | OAM | 111.9° | 106.4° |
| NAN | SAG | OAL | 109.5° | 106.4° |
| SAG | NAN | HAO | 109.5° | 120.0° |
| SAG | NAN | HAN | 109.5° | 120.0° |
| OAM | SAG | OAL | 115.3° | 123.2° |
| HAO | NAN | HAN | 109.4° | 120.0° |
| HAI | CAI | HAJ | 109.5° | 109.5° |
| HAL | CAK | H2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAI | CAJ | CAK | H1 | 180.0° | 180.0° |
| CAJ | CAI | OAH | HAI | 119.7° | 120.0° |
| CAJ | CAI | OAH | HAJ | 119.7° | 120.0° |
| CAJ | CAI | OAH | CAD | 164.2° | 180.0° |
| CAJ | CAI | HAI | HAJ | 120.8° | 120.0° |
| CAI | CAJ | CAK | HAL | 180.0° | 0.0° |
| CAI | CAJ | CAK | H2 | 0.0° | 180.0° |
| CAK | CAJ | CAI | OAH | 72.9° | 135.0° |
| CAK | CAJ | CAI | HAI | 167.3° | 15.0° |
| CAK | CAJ | CAI | HAJ | 46.8° | 105.0° |
| CAJ | CAK | HAL | H2 | 180.0° | 179.9° |
| CAI | OAH | CAD | CAE | 3.3° | 180.0° |
| CAI | OAH | CAD | CAC | 177.1° | 0.6° |
| OAH | CAI | HAI | HAJ | 120.8° | 120.1° |
| OAH | CAI | CAJ | H1 | 107.1° | 45.0° |
| OAH | CAD | CAE | CAC | 179.6° | 179.4° |
| OAH | CAD | CAE | CAF | 179.3° | 180.0° |
| OAH | CAD | CAC | CAB | 179.3° | 180.0° |
| OAH | CAD | CAC | HAC | 0.7° | 0.4° |
| OAH | CAD | CAE | HAE | 0.7° | 0.2° |
| CAD | OAH | CAI | HAI | 76.1° | 60.0° |
| CAD | OAH | CAI | HAJ | 44.4° | 60.0° |
| CAD | CAE | CAF | HAE | 180.0° | 179.7° |
| CAE | CAD | CAC | CAB | 1.1° | 0.6° |
| CAD | CAE | CAF | CAA | 0.7° | 0.3° |
| CAE | CAD | CAC | HAC | 178.9° | 179.8° |
| CAD | CAE | CAF | HAF | 179.3° | 179.7° |
| CAC | CAD | CAE | CAF | 1.1° | 0.6° |
| CAD | CAC | CAB | HAC | 180.0° | 179.7° |
| CAD | CAC | CAB | CAA | 0.9° | 0.3° |
| CAD | CAC | CAB | HAB | 179.1° | 179.7° |
| CAC | CAD | CAE | HAE | 178.9° | 179.7° |
| CAE | CAF | CAA | HAF | 180.0° | 180.0° |
| CAE | CAF | CAA | CAB | 0.6° | 0.0° |
| CAE | CAF | CAA | SAG | 178.5° | 180.0° |
| CAC | CAB | CAA | CAF | 0.6° | 0.0° |
| CAC | CAB | CAA | HAB | 180.0° | 180.0° |
| CAC | CAB | CAA | SAG | 178.5° | 180.0° |
| CAF | CAA | CAB | SAG | 177.9° | 180.0° |
| CAF | CAA | SAG | NAN | 41.3° | 90.0° |
| CAF | CAA | SAG | OAM | 161.6° | 156.5° |
| CAF | CAA | SAG | OAL | 76.2° | 23.6° |
| CAF | CAA | CAB | HAB | 179.4° | 180.0° |
| CAA | CAF | CAE | HAE | 179.3° | 179.9° |
| CAB | CAA | SAG | NAN | 140.7° | 90.0° |
| CAB | CAA | SAG | OAM | 20.5° | 23.5° |
| CAB | CAA | SAG | OAL | 101.7° | 156.4° |
| CAA | CAB | CAC | HAC | 179.1° | 179.9° |
| CAB | CAA | CAF | HAF | 179.4° | 180.0° |
| CAA | SAG | NAN | OAM | 116.0° | 113.5° |
| CAA | SAG | NAN | OAL | 114.8° | 113.5° |
| CAA | SAG | OAM | OAL | 115.4° | 122.9° |
| SAG | CAA | CAB | HAB | 1.5° | 0.0° |
| CAA | SAG | NAN | HAO | 180.0° | 150.0° |
| CAA | SAG | NAN | HAN | 60.0° | 30.1° |
| SAG | CAA | CAF | HAF | 1.5° | 0.0° |
| NAN | SAG | OAM | OAL | 126.0° | 123.0° |
| SAG | NAN | HAO | HAN | 120.0° | 179.9° |
| OAM | SAG | NAN | HAO | 64.0° | 96.5° |
| OAM | SAG | NAN | HAN | 56.0° | 83.5° |
| OAL | SAG | NAN | HAO | 65.2° | 36.5° |
| OAL | SAG | NAN | HAN | 174.8° | 143.6° |
| HAC | CAC | CAB | HAB | 0.9° | 0.1° |
| HAF | CAF | CAE | HAE | 0.7° | 0.0° |
| HAI | CAI | CAJ | H1 | 12.7° | 165.0° |
| HAJ | CAI | CAJ | H1 | 133.2° | 75.0° |
| H1 | CAJ | CAK | HAL | 0.0° | NaN° |
| H1 | CAJ | CAK | H2 | 179.9° | 0.1° |
