QY9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAI | sing | 1.51Å | 1.52Å | |
| OAB | CAI | doub | 1.21Å | 1.22Å | |
| CAC | CAD | doub | 1.38Å | 1.39Å | Aromatic |
| CAC | CAE | sing | 1.38Å | 1.38Å | Aromatic |
| CAD | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | CAG | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAJ | doub | 1.39Å | 1.38Å | Aromatic |
| CAG | CAJ | sing | 1.39Å | 1.39Å | Aromatic |
| OAH | CAI | sing | 1.34Å | 1.41Å | |
| OAH | CAJ | sing | 1.36Å | 1.41Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAI | OAB | 119.8° | 120.0° |
| CAA | CAI | OAH | 119.8° | 120.0° |
| CAI | CAA | HAA | 109.5° | 109.4° |
| CAI | CAA | HAAA | 109.5° | 109.5° |
| CAI | CAA | HAAB | 109.5° | 109.5° |
| OAB | CAI | OAH | 120.4° | 120.0° |
| CAD | CAC | CAE | 120.6° | 120.1° |
| CAC | CAD | CAF | 119.8° | 120.0° |
| CAD | CAC | HAC | 119.7° | 119.9° |
| CAC | CAD | HAD | 120.1° | 120.0° |
| CAC | CAE | CAG | 119.3° | 120.1° |
| CAE | CAC | HAC | 119.7° | 120.0° |
| CAC | CAE | HAE | 120.4° | 120.0° |
| CAD | CAF | CAJ | 120.0° | 119.9° |
| CAF | CAD | HAD | 120.1° | 120.0° |
| CAD | CAF | HAF | 120.0° | 120.0° |
| CAE | CAG | CAJ | 120.6° | 120.0° |
| CAG | CAE | HAE | 120.4° | 120.0° |
| CAE | CAG | HAG | 119.7° | 120.1° |
| CAF | CAJ | CAG | 119.8° | 119.9° |
| CAF | CAJ | OAH | 119.9° | 120.0° |
| CAJ | CAF | HAF | 120.0° | 120.0° |
| CAG | CAJ | OAH | 120.3° | 120.1° |
| CAJ | CAG | HAG | 119.7° | 120.0° |
| CAI | OAH | CAJ | 114.8° | 117.0° |
| HAA | CAA | HAAA | 109.4° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.4° |
| HAAA | CAA | HAAB | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAI | OAB | OAH | 178.1° | 180.0° |
| CAA | CAI | OAH | CAJ | 110.8° | 175.0° |
| CAI | CAA | HAA | HAAA | 120.0° | 120.0° |
| CAI | CAA | HAA | HAAB | 120.0° | 120.0° |
| CAI | CAA | HAAA | HAAB | 120.0° | 120.0° |
| OAB | CAI | OAH | CAJ | 67.3° | 5.0° |
| OAB | CAI | CAA | HAA | 0.0° | 0.0° |
| OAB | CAI | CAA | HAAA | 120.0° | 120.0° |
| OAB | CAI | CAA | HAAB | 120.0° | 120.0° |
| CAD | CAC | CAE | HAC | 180.0° | 179.7° |
| CAC | CAD | CAF | HAD | 180.0° | 180.0° |
| CAD | CAC | CAE | CAG | 0.2° | 0.0° |
| CAC | CAD | CAF | CAJ | 0.0° | 0.0° |
| CAD | CAC | CAE | HAE | 179.8° | 180.0° |
| CAC | CAD | CAF | HAF | 180.0° | 179.9° |
| CAE | CAC | CAD | CAF | 0.0° | 0.0° |
| CAC | CAE | CAG | HAE | 180.0° | 180.0° |
| CAC | CAE | CAG | CAJ | 0.3° | 0.0° |
| CAE | CAC | CAD | HAD | 180.0° | 180.0° |
| CAC | CAE | CAG | HAG | 179.7° | 180.0° |
| CAD | CAF | CAJ | HAF | 180.0° | 179.9° |
| CAD | CAF | CAJ | CAG | 0.1° | 0.0° |
| CAD | CAF | CAJ | OAH | 179.9° | 180.0° |
| CAF | CAD | CAC | HAC | 180.0° | 179.8° |
| CAE | CAG | CAJ | CAF | 0.3° | 0.0° |
| CAE | CAG | CAJ | HAG | 180.0° | 180.0° |
| CAE | CAG | CAJ | OAH | 179.7° | 180.0° |
| CAG | CAE | CAC | HAC | 179.8° | 179.8° |
| CAF | CAJ | CAG | OAH | 180.0° | 180.0° |
| CAF | CAJ | OAH | CAI | 109.9° | 77.1° |
| CAJ | CAF | CAD | HAD | 180.0° | 180.0° |
| CAF | CAJ | CAG | HAG | 179.7° | 180.0° |
| CAG | CAJ | OAH | CAI | 70.1° | 102.9° |
| CAJ | CAG | CAE | HAE | 179.7° | 180.0° |
| CAG | CAJ | CAF | HAF | 179.9° | 180.0° |
| OAH | CAI | CAA | HAA | 178.1° | 179.9° |
| OAH | CAI | CAA | HAAA | 58.1° | 60.0° |
| OAH | CAI | CAA | HAAB | 61.9° | 60.0° |
| OAH | CAJ | CAF | HAF | 0.1° | 0.0° |
| OAH | CAJ | CAG | HAG | 0.3° | 0.1° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAC | CAC | CAD | HAD | 0.0° | 0.3° |
| HAC | CAC | CAE | HAE | 0.1° | 0.2° |
| HAD | CAD | CAF | HAF | 0.0° | 0.0° |
| HAE | CAE | CAG | HAG | 0.3° | 0.0° |
