4W1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| SAH | CAF | sing | 1.75Å | 1.67Å | Aromatic |
| SAH | CAJ | sing | 1.76Å | 1.69Å | Aromatic |
| CAD | CAJ | doub | 1.40Å | 1.34Å | Aromatic |
| CAD | CAB | sing | 1.37Å | 1.39Å | Aromatic |
| CAF | CAI | doub | 1.32Å | 1.34Å | Aromatic |
| CAJ | CAK | sing | 1.40Å | 1.36Å | Aromatic |
| CAB | CAC | doub | 1.39Å | 1.40Å | Aromatic |
| CAI | CAK | sing | 1.45Å | 1.36Å | Aromatic |
| CAI | CAG | sing | 1.51Å | 1.54Å | |
| CAK | CAE | doub | 1.41Å | 1.35Å | Aromatic |
| CAC | CAE | sing | 1.36Å | 1.40Å | Aromatic |
| CAG | OAA | sing | 1.43Å | 1.43Å | |
| CAD | H1 | sing | 1.08Å | 1.08Å | |
| CAB | H2 | sing | 1.08Å | 1.08Å | |
| CAC | H3 | sing | 1.08Å | 1.08Å | |
| CAE | H4 | sing | 1.08Å | 1.08Å | |
| CAF | H5 | sing | 1.08Å | 1.08Å | |
| CAG | H6 | sing | 1.09Å | 1.10Å | |
| CAG | H7 | sing | 1.09Å | 1.10Å | |
| OAA | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAF | SAH | CAJ | 96.1° | 92.2° |
| SAH | CAF | CAI | 106.4° | 111.5° |
| SAH | CAF | H5 | 126.8° | 124.4° |
| SAH | CAJ | CAD | 130.3° | 130.6° |
| SAH | CAJ | CAK | 107.6° | 109.7° |
| CAJ | CAD | CAB | 120.0° | 120.2° |
| CAD | CAJ | CAK | 122.1° | 119.7° |
| CAJ | CAD | H1 | 120.0° | 119.9° |
| CAD | CAB | CAC | 118.9° | 120.2° |
| CAB | CAD | H1 | 120.0° | 119.9° |
| CAD | CAB | H2 | 120.5° | 119.9° |
| CAF | CAI | CAK | 117.0° | 114.8° |
| CAF | CAI | CAG | 120.9° | 122.6° |
| CAI | CAF | H5 | 126.8° | 124.2° |
| CAJ | CAK | CAI | 112.8° | 111.8° |
| CAJ | CAK | CAE | 119.4° | 118.9° |
| CAB | CAC | CAE | 118.2° | 120.6° |
| CAC | CAB | H2 | 120.6° | 119.9° |
| CAB | CAC | H3 | 120.9° | 119.7° |
| CAK | CAI | CAG | 122.1° | 122.6° |
| CAI | CAK | CAE | 127.8° | 129.3° |
| CAI | CAG | OAA | 109.6° | 109.5° |
| CAI | CAG | H6 | 109.4° | 109.5° |
| CAI | CAG | H7 | 109.4° | 109.5° |
| CAK | CAE | CAC | 121.4° | 120.4° |
| CAK | CAE | H4 | 119.3° | 119.8° |
| CAE | CAC | H3 | 120.9° | 119.7° |
| CAC | CAE | H4 | 119.3° | 119.8° |
| OAA | CAG | H6 | 109.4° | 109.5° |
| OAA | CAG | H7 | 109.4° | 109.5° |
| CAG | OAA | H8 | 109.5° | 114.0° |
| H6 | CAG | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAF | SAH | CAJ | CAD | 179.7° | 180.0° |
| SAH | CAF | CAI | H5 | 180.0° | 179.9° |
| CAF | SAH | CAJ | CAK | 0.2° | 0.0° |
| SAH | CAF | CAI | CAK | 0.0° | 0.2° |
| SAH | CAF | CAI | CAG | 180.0° | 179.9° |
| SAH | CAJ | CAD | CAK | 179.9° | 179.9° |
| SAH | CAJ | CAD | CAB | 179.9° | 180.0° |
| CAJ | SAH | CAF | CAI | 0.1° | 0.1° |
| SAH | CAJ | CAK | CAI | 0.2° | 0.0° |
| SAH | CAJ | CAK | CAE | 179.9° | 180.0° |
| SAH | CAJ | CAD | H1 | 0.1° | 0.3° |
| CAJ | SAH | CAF | H5 | 179.9° | 180.0° |
| CAJ | CAD | CAB | H1 | 180.0° | 179.7° |
| CAJ | CAD | CAB | CAC | 0.0° | 0.0° |
| CAD | CAJ | CAK | CAI | 179.7° | 179.9° |
| CAD | CAJ | CAK | CAE | 0.1° | 0.0° |
| CAJ | CAD | CAB | H2 | 180.0° | 180.0° |
| CAB | CAD | CAJ | CAK | 0.2° | 0.1° |
| CAD | CAB | CAC | H2 | 180.0° | 180.0° |
| CAD | CAB | CAC | CAE | 0.3° | 0.0° |
| CAD | CAB | CAC | H3 | 179.8° | 180.0° |
| CAF | CAI | CAK | CAJ | 0.1° | 0.1° |
| CAF | CAI | CAK | CAG | 179.9° | 179.9° |
| CAF | CAI | CAK | CAE | 180.0° | 179.9° |
| CAF | CAI | CAG | OAA | 83.7° | 0.1° |
| CAF | CAI | CAG | H6 | 36.3° | 119.9° |
| CAF | CAI | CAG | H7 | 156.2° | 120.0° |
| CAJ | CAK | CAI | CAE | 179.9° | 180.0° |
| CAJ | CAK | CAI | CAG | 179.8° | 180.0° |
| CAJ | CAK | CAE | CAC | 0.1° | 0.0° |
| CAK | CAJ | CAD | H1 | 179.9° | 179.8° |
| CAJ | CAK | CAE | H4 | 179.9° | 180.0° |
| CAB | CAC | CAE | CAK | 0.3° | 0.1° |
| CAB | CAC | CAE | H3 | 180.0° | 179.9° |
| CAC | CAB | CAD | H1 | 179.9° | 179.7° |
| CAB | CAC | CAE | H4 | 179.7° | 180.0° |
| CAI | CAK | CAE | CAC | 179.9° | 180.0° |
| CAK | CAI | CAG | OAA | 96.2° | 179.8° |
| CAI | CAK | CAE | H4 | 0.1° | 0.1° |
| CAK | CAI | CAF | H5 | 180.0° | 179.9° |
| CAK | CAI | CAG | H6 | 143.8° | 60.2° |
| CAK | CAI | CAG | H7 | 23.8° | 59.9° |
| CAG | CAI | CAK | CAE | 0.1° | 0.0° |
| CAI | CAG | OAA | H6 | 120.0° | 120.0° |
| CAI | CAG | OAA | H7 | 120.0° | 120.0° |
| CAG | CAI | CAF | H5 | 0.0° | 0.0° |
| CAI | CAG | H6 | H7 | 119.9° | 120.0° |
| CAI | CAG | OAA | H8 | 180.0° | 180.0° |
| CAK | CAE | CAC | H4 | 180.0° | 180.0° |
| CAK | CAE | CAC | H3 | 179.7° | 180.0° |
| CAE | CAC | CAB | H2 | 179.7° | 180.0° |
| OAA | CAG | H6 | H7 | 119.9° | 120.0° |
| H1 | CAD | CAB | H2 | 0.1° | 0.3° |
| H2 | CAB | CAC | H3 | 0.3° | 0.0° |
| H3 | CAC | CAE | H4 | 0.3° | 0.0° |
| H6 | CAG | OAA | H8 | 60.0° | 60.0° |
| H7 | CAG | OAA | H8 | 60.0° | 60.0° |
