AYW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAB | CAH | doub | 1.21Å | 1.23Å | |
| CAH | CAF | sing | 1.51Å | 1.40Å | |
| CAH | CAL | sing | 1.47Å | 1.34Å | |
| CAF | OAG | sing | 1.43Å | 1.43Å | |
| CAA | CAJ | sing | 1.51Å | 1.40Å | |
| CAL | CAJ | doub | 1.40Å | 1.35Å | Aromatic |
| CAL | CAK | sing | 1.40Å | 1.34Å | Aromatic |
| CAJ | CAD | sing | 1.37Å | 1.39Å | Aromatic |
| OAG | CAK | sing | 1.35Å | 1.37Å | |
| CAK | CAE | doub | 1.39Å | 1.33Å | Aromatic |
| CAD | CAI | doub | 1.39Å | 1.38Å | Aromatic |
| CAE | CAI | sing | 1.39Å | 1.39Å | Aromatic |
| CAI | OAC | sing | 1.36Å | 1.36Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAD | H4 | sing | 1.08Å | 1.08Å | |
| CAE | H5 | sing | 1.08Å | 1.08Å | |
| CAF | H6 | sing | 1.09Å | 1.10Å | |
| CAF | H7 | sing | 1.09Å | 1.10Å | |
| OAC | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAB | CAH | CAF | 122.9° | 127.7° |
| OAB | CAH | CAL | 125.7° | 127.7° |
| CAF | CAH | CAL | 111.3° | 104.6° |
| CAH | CAF | OAG | 104.2° | 105.9° |
| CAH | CAF | H6 | 110.8° | 110.4° |
| CAH | CAF | H7 | 110.7° | 110.0° |
| CAH | CAL | CAJ | 133.5° | 131.8° |
| CAH | CAL | CAK | 105.2° | 108.0° |
| CAF | OAG | CAK | 104.5° | 110.6° |
| OAG | CAF | H6 | 110.8° | 110.2° |
| OAG | CAF | H7 | 110.8° | 110.2° |
| CAA | CAJ | CAL | 122.6° | 120.0° |
| CAA | CAJ | CAD | 117.2° | 120.0° |
| CAJ | CAA | H1 | 109.5° | 109.4° |
| CAJ | CAA | H2 | 109.4° | 109.5° |
| CAJ | CAA | H3 | 109.4° | 109.5° |
| CAJ | CAL | CAK | 121.3° | 120.2° |
| CAL | CAJ | CAD | 120.2° | 120.0° |
| CAL | CAK | OAG | 113.0° | 111.0° |
| CAL | CAK | CAE | 119.9° | 118.9° |
| CAJ | CAD | CAI | 118.6° | 120.2° |
| CAJ | CAD | H4 | 120.7° | 119.9° |
| OAG | CAK | CAE | 127.2° | 130.1° |
| CAK | CAE | CAI | 121.3° | 120.1° |
| CAK | CAE | H5 | 119.3° | 119.9° |
| CAD | CAI | CAE | 118.8° | 120.6° |
| CAD | CAI | OAC | 120.3° | 119.7° |
| CAI | CAD | H4 | 120.7° | 120.0° |
| CAE | CAI | OAC | 120.9° | 119.7° |
| CAI | CAE | H5 | 119.4° | 120.0° |
| CAI | OAC | H8 | 109.5° | 114.0° |
| H1 | CAA | H2 | 109.5° | 109.4° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H6 | CAF | H7 | 109.5° | 110.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAB | CAH | CAF | CAL | 179.4° | 179.9° |
| OAB | CAH | CAF | OAG | 166.1° | 179.8° |
| OAB | CAH | CAL | CAJ | 8.0° | 0.1° |
| OAB | CAH | CAL | CAK | 170.8° | 180.0° |
| OAB | CAH | CAF | H6 | 74.7° | 61.0° |
| OAB | CAH | CAF | H7 | 46.9° | 60.8° |
| CAH | CAF | OAG | H6 | 119.2° | 119.4° |
| CAH | CAF | OAG | H7 | 119.1° | 118.8° |
| CAF | CAH | CAL | CAJ | 172.6° | 180.0° |
| CAF | CAH | CAL | CAK | 8.6° | 0.0° |
| CAH | CAF | OAG | CAK | 12.2° | 0.3° |
| CAH | CAF | H6 | H7 | 122.4° | 121.7° |
| CAL | CAH | CAF | OAG | 13.3° | 0.2° |
| CAH | CAL | CAJ | CAA | 1.4° | 0.0° |
| CAH | CAL | CAJ | CAK | 178.6° | 180.0° |
| CAH | CAL | CAJ | CAD | 179.2° | 179.9° |
| CAH | CAL | CAK | OAG | 0.1° | 0.2° |
| CAH | CAL | CAK | CAE | 178.9° | 179.7° |
| CAL | CAH | CAF | H6 | 105.9° | 119.1° |
| CAL | CAH | CAF | H7 | 132.5° | 119.1° |
| CAF | OAG | CAK | CAL | 7.9° | 0.3° |
| CAF | OAG | CAK | CAE | 173.2° | 179.8° |
| OAG | CAF | H6 | H7 | 122.5° | 121.7° |
| CAA | CAJ | CAL | CAD | 179.3° | 179.9° |
| CAA | CAJ | CAL | CAK | 179.9° | 180.0° |
| CAA | CAJ | CAD | CAI | 179.9° | 180.0° |
| CAJ | CAA | H1 | H2 | 120.0° | 120.0° |
| CAJ | CAA | H1 | H3 | 120.0° | 120.0° |
| CAJ | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAJ | CAD | H4 | 0.1° | 0.2° |
| CAJ | CAL | CAK | OAG | 179.1° | 179.8° |
| CAJ | CAL | CAK | CAE | 0.1° | 0.3° |
| CAL | CAJ | CAD | CAI | 0.8° | 0.0° |
| CAL | CAJ | CAA | H1 | 89.7° | 90.0° |
| CAL | CAJ | CAA | H2 | 150.3° | 29.9° |
| CAL | CAJ | CAA | H3 | 30.4° | 150.0° |
| CAL | CAJ | CAD | H4 | 179.2° | 179.7° |
| CAK | CAL | CAJ | CAD | 0.6° | 0.0° |
| CAL | CAK | OAG | CAE | 178.9° | 179.5° |
| CAL | CAK | CAE | CAI | 0.6° | 0.6° |
| CAL | CAK | CAE | H5 | 179.4° | 180.0° |
| CAJ | CAD | CAI | H4 | 180.0° | 179.7° |
| CAJ | CAD | CAI | CAE | 0.3° | 0.3° |
| CAJ | CAD | CAI | OAC | 179.7° | 179.7° |
| CAD | CAJ | CAA | H1 | 89.7° | 90.0° |
| CAD | CAJ | CAA | H2 | 30.3° | 150.0° |
| CAD | CAJ | CAA | H3 | 150.3° | 30.0° |
| OAG | CAK | CAE | CAI | 179.5° | 180.0° |
| OAG | CAK | CAE | H5 | 0.6° | 0.6° |
| CAK | OAG | CAF | H6 | 106.9° | 119.1° |
| CAK | OAG | CAF | H7 | 131.4° | 119.1° |
| CAK | CAE | CAI | CAD | 0.4° | 0.6° |
| CAK | CAE | CAI | H5 | 180.0° | 179.4° |
| CAK | CAE | CAI | OAC | 179.6° | 179.4° |
| CAD | CAI | CAE | OAC | 179.9° | 180.0° |
| CAD | CAI | CAE | H5 | 179.6° | 180.0° |
| CAD | CAI | OAC | H8 | 180.0° | 90.0° |
| CAE | CAI | CAD | H4 | 179.8° | 180.0° |
| CAE | CAI | OAC | H8 | 0.1° | 90.0° |
| OAC | CAI | CAD | H4 | 0.3° | 0.0° |
| OAC | CAI | CAE | H5 | 0.4° | 0.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
