YSO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAK | NAA | trip | 1.14Å | 1.14Å | |
| CAK | CAC | sing | 1.43Å | 1.44Å | |
| CAC | CAB | sing | 1.39Å | 1.39Å | Aromatic |
| CAC | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| CAB | CAD | doub | 1.39Å | 1.38Å | Aromatic |
| CAD | CAL | sing | 1.38Å | 1.39Å | Aromatic |
| CAL | CAH | doub | 1.39Å | 1.39Å | Aromatic |
| CAH | NAM | sing | 1.37Å | 1.35Å | Aromatic |
| CAH | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| NAM | NAJ | sing | 1.40Å | 1.36Å | Aromatic |
| NAJ | CAE | doub | 1.31Å | 1.36Å | Aromatic |
| CAE | NAI | sing | 1.40Å | 1.34Å | |
| CAE | C5 | sing | 1.46Å | 1.45Å | Aromatic |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| NAM | HAM | sing | 0.97Å | 1.00Å | |
| NAI | HAI1 | sing | 0.97Å | 1.00Å | |
| NAI | HAI2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAA | CAK | CAC | 177.5° | 179.9° |
| CAK | CAC | CAB | 118.8° | 120.3° |
| CAK | CAC | C5 | 120.6° | 120.3° |
| CAB | CAC | C5 | 120.5° | 119.4° |
| CAC | CAB | CAD | 120.5° | 120.3° |
| CAC | CAB | HAB | 119.8° | 119.8° |
| CAC | C5 | CAH | 117.5° | 119.7° |
| CAC | C5 | CAE | 137.0° | 133.9° |
| CAB | CAD | CAL | 120.4° | 120.8° |
| CAD | CAB | HAB | 119.7° | 119.9° |
| CAB | CAD | HAD | 119.8° | 119.5° |
| CAD | CAL | CAH | 119.6° | 120.2° |
| CAL | CAD | HAD | 119.8° | 119.6° |
| CAD | CAL | HAL | 120.2° | 119.9° |
| CAL | CAH | NAM | 131.6° | 133.6° |
| CAL | CAH | C5 | 121.5° | 119.6° |
| CAH | CAL | HAL | 120.2° | 119.9° |
| NAM | CAH | C5 | 106.9° | 106.8° |
| CAH | NAM | NAJ | 111.8° | 109.2° |
| CAH | NAM | HAM | 124.1° | 125.5° |
| CAH | C5 | CAE | 105.4° | 106.4° |
| NAM | NAJ | CAE | 107.5° | 109.9° |
| NAJ | NAM | HAM | 124.1° | 125.3° |
| NAJ | CAE | NAI | 122.3° | 126.2° |
| NAJ | CAE | C5 | 108.3° | 107.7° |
| NAI | CAE | C5 | 129.4° | 126.1° |
| CAE | NAI | HAI1 | 109.5° | 120.0° |
| CAE | NAI | HAI2 | 109.4° | 120.0° |
| HAI1 | NAI | HAI2 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAA | CAK | CAC | CAB | 21.8° | 0.0° |
| NAA | CAK | CAC | C5 | 155.4° | 179.7° |
| CAK | CAC | CAB | C5 | 177.2° | 179.8° |
| CAK | CAC | CAB | CAD | 176.1° | 180.0° |
| CAK | CAC | C5 | CAH | 176.4° | 179.7° |
| CAK | CAC | C5 | CAE | 1.4° | 0.7° |
| CAK | CAC | CAB | HAB | 3.9° | 0.0° |
| CAC | CAB | CAD | HAB | 180.0° | 180.0° |
| CAC | CAB | CAD | CAL | 1.2° | 0.0° |
| CAB | CAC | C5 | CAH | 0.7° | 0.5° |
| CAB | CAC | C5 | CAE | 178.6° | 179.5° |
| CAC | CAB | CAD | HAD | 178.9° | 180.0° |
| C5 | CAC | CAB | CAD | 1.0° | 0.2° |
| CAC | C5 | CAH | CAL | 0.5° | 0.6° |
| CAC | C5 | CAH | NAM | 177.7° | 179.6° |
| CAC | C5 | CAH | CAE | 178.5° | 179.3° |
| CAC | C5 | CAE | NAJ | 177.7° | 179.5° |
| CAC | C5 | CAE | NAI | 1.8° | 0.7° |
| C5 | CAC | CAB | HAB | 178.9° | 179.8° |
| CAB | CAD | CAL | HAD | 180.0° | 180.0° |
| CAB | CAD | CAL | CAH | 1.0° | 0.0° |
| CAB | CAD | CAL | HAL | 179.0° | 180.0° |
| CAD | CAL | CAH | HAL | 180.0° | 180.0° |
| CAD | CAL | CAH | NAM | 177.1° | 179.9° |
| CAD | CAL | CAH | C5 | 0.6° | 0.3° |
| CAL | CAD | CAB | HAB | 178.8° | 180.0° |
| CAL | CAH | NAM | C5 | 178.0° | 179.8° |
| CAL | CAH | NAM | NAJ | 178.9° | 180.0° |
| CAL | CAH | C5 | CAE | 179.0° | 179.8° |
| CAH | CAL | CAD | HAD | 179.1° | 180.0° |
| CAL | CAH | NAM | HAM | 1.1° | 0.1° |
| CAH | NAM | NAJ | HAM | 180.0° | 180.0° |
| CAH | NAM | NAJ | CAE | 0.7° | 0.0° |
| NAM | CAH | C5 | CAE | 0.8° | 0.3° |
| NAM | CAH | CAL | HAL | 2.9° | 0.1° |
| C5 | CAH | NAM | NAJ | 1.0° | 0.2° |
| CAH | C5 | CAE | NAJ | 0.4° | 0.4° |
| CAH | C5 | CAE | NAI | 179.9° | 179.8° |
| C5 | CAH | CAL | HAL | 179.4° | 179.7° |
| C5 | CAH | NAM | HAM | 179.0° | 179.7° |
| NAM | NAJ | CAE | NAI | 179.3° | 179.9° |
| NAM | NAJ | CAE | C5 | 0.2° | 0.2° |
| NAJ | CAE | NAI | C5 | 179.4° | 179.8° |
| CAE | NAJ | NAM | HAM | 179.3° | 180.0° |
| NAJ | CAE | NAI | HAI1 | 0.0° | 0.1° |
| NAJ | CAE | NAI | HAI2 | 120.0° | 179.9° |
| CAE | NAI | HAI1 | HAI2 | 120.0° | 180.0° |
| C5 | CAE | NAI | HAI1 | 179.4° | 179.7° |
| C5 | CAE | NAI | HAI2 | 59.4° | 0.2° |
| HAB | CAB | CAD | HAD | 1.2° | 0.1° |
| HAD | CAD | CAL | HAL | 0.9° | 0.0° |
