XXO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAD | CAE | sing | 1.41Å | 1.47Å | Aromatic |
| CAD | CAC | doub | 1.35Å | 1.34Å | Aromatic |
| CAE | CAA | doub | 1.36Å | 1.47Å | Aromatic |
| CAC | OAB | sing | 1.34Å | 1.28Å | Aromatic |
| OAB | CAA | sing | 1.35Å | 1.36Å | Aromatic |
| CAA | CAF | sing | 1.48Å | 1.53Å | |
| CAK | CAF | doub | 1.40Å | 1.32Å | Aromatic |
| CAK | CAJ | sing | 1.40Å | 1.49Å | Aromatic |
| CAF | NAG | sing | 1.33Å | 1.49Å | Aromatic |
| OAN | CAL | doub | 1.21Å | 1.26Å | |
| CAL | OAM | sing | 1.35Å | 1.26Å | |
| CAL | CAJ | sing | 1.48Å | 1.53Å | |
| CAJ | CAI | doub | 1.40Å | 1.28Å | Aromatic |
| NAG | CAH | doub | 1.32Å | 1.28Å | Aromatic |
| CAI | CAH | sing | 1.38Å | 1.53Å | Aromatic |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| OAM | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAE | CAD | CAC | 110.1° | 107.0° |
| CAD | CAE | CAA | 100.2° | 106.7° |
| CAE | CAD | HAD | 124.9° | 126.4° |
| CAD | CAE | HAE | 129.9° | 126.6° |
| CAD | CAC | OAB | 109.7° | 108.7° |
| CAD | CAC | HAC | 125.2° | 125.7° |
| CAC | CAD | HAD | 124.9° | 126.5° |
| CAE | CAA | OAB | 107.6° | 108.1° |
| CAE | CAA | CAF | 126.4° | 125.9° |
| CAA | CAE | HAE | 129.9° | 126.6° |
| CAC | OAB | CAA | 112.4° | 109.4° |
| OAB | CAC | HAC | 125.1° | 125.7° |
| OAB | CAA | CAF | 126.0° | 126.0° |
| CAA | CAF | CAK | 120.3° | 119.7° |
| CAA | CAF | NAG | 119.6° | 119.8° |
| CAF | CAK | CAJ | 119.9° | 118.9° |
| CAK | CAF | NAG | 120.1° | 120.6° |
| CAF | CAK | HAK | 120.1° | 120.6° |
| CAK | CAJ | CAL | 120.1° | 120.9° |
| CAK | CAJ | CAI | 120.0° | 118.2° |
| CAJ | CAK | HAK | 120.1° | 120.5° |
| CAF | NAG | CAH | 120.1° | 122.0° |
| OAN | CAL | OAM | 120.2° | 120.0° |
| OAN | CAL | CAJ | 119.9° | 120.0° |
| OAM | CAL | CAJ | 120.0° | 120.0° |
| CAL | OAM | H1 | 109.5° | 117.0° |
| CAL | CAJ | CAI | 120.0° | 120.9° |
| CAJ | CAI | CAH | 119.9° | 119.3° |
| CAJ | CAI | HAI | 120.0° | 120.3° |
| NAG | CAH | CAI | 120.0° | 121.0° |
| NAG | CAH | HAH | 120.0° | 119.5° |
| CAI | CAH | HAH | 120.0° | 119.5° |
| CAH | CAI | HAI | 120.0° | 120.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAE | CAD | CAC | HAD | 180.0° | 179.9° |
| CAD | CAE | CAA | HAE | 180.0° | 180.0° |
| CAE | CAD | CAC | OAB | 0.0° | 0.0° |
| CAD | CAE | CAA | OAB | 0.0° | 0.3° |
| CAD | CAE | CAA | CAF | 179.9° | 180.0° |
| CAE | CAD | CAC | HAC | 180.0° | 179.8° |
| CAC | CAD | CAE | CAA | 0.0° | 0.2° |
| CAD | CAC | OAB | HAC | 180.0° | 179.8° |
| CAD | CAC | OAB | CAA | 0.0° | 0.2° |
| CAC | CAD | CAE | HAE | 180.0° | 179.8° |
| CAE | CAA | OAB | CAC | 0.0° | 0.3° |
| CAE | CAA | OAB | CAF | 179.9° | 179.7° |
| CAE | CAA | CAF | CAK | 33.0° | 179.8° |
| CAE | CAA | CAF | NAG | 147.4° | 0.0° |
| CAA | CAE | CAD | HAD | 180.0° | 179.9° |
| CAC | OAB | CAA | CAF | 179.9° | 180.0° |
| OAB | CAC | CAD | HAD | 180.0° | 179.9° |
| OAB | CAA | CAF | CAK | 146.8° | 0.6° |
| OAB | CAA | CAF | NAG | 32.7° | 179.7° |
| CAA | OAB | CAC | HAC | 180.0° | 180.0° |
| OAB | CAA | CAE | HAE | 180.0° | 179.7° |
| CAA | CAF | CAK | NAG | 179.5° | 179.7° |
| CAA | CAF | CAK | CAJ | 179.9° | 180.0° |
| CAA | CAF | NAG | CAH | 179.8° | 180.0° |
| CAF | CAA | CAE | HAE | 0.2° | 0.1° |
| CAA | CAF | CAK | HAK | 0.1° | 0.1° |
| CAF | CAK | CAJ | HAK | 180.0° | 180.0° |
| CAF | CAK | CAJ | CAL | 179.8° | 179.7° |
| CAF | CAK | CAJ | CAI | 0.3° | 0.0° |
| CAK | CAF | NAG | CAH | 0.3° | 0.3° |
| CAJ | CAK | CAF | NAG | 0.4° | 0.3° |
| CAK | CAJ | CAL | OAN | 76.0° | 0.3° |
| CAK | CAJ | CAL | OAM | 103.9° | 179.8° |
| CAK | CAJ | CAL | CAI | 179.9° | 179.7° |
| CAK | CAJ | CAI | CAH | 0.1° | 0.3° |
| CAK | CAJ | CAI | HAI | 179.9° | 179.9° |
| CAF | NAG | CAH | CAI | 0.0° | 0.0° |
| CAF | NAG | CAH | HAH | 179.9° | 179.9° |
| NAG | CAF | CAK | HAK | 179.6° | 179.8° |
| OAN | CAL | OAM | CAJ | 179.9° | 180.0° |
| OAN | CAL | CAJ | CAI | 104.1° | 180.0° |
| OAN | CAL | OAM | H1 | 0.0° | 0.0° |
| OAM | CAL | CAJ | CAI | 76.0° | 0.0° |
| CAL | CAJ | CAI | CAH | 180.0° | 180.0° |
| CAL | CAJ | CAI | HAI | 0.0° | 0.3° |
| CAL | CAJ | CAK | HAK | 0.2° | 0.2° |
| CAJ | CAL | OAM | H1 | 179.9° | 180.0° |
| CAJ | CAI | CAH | NAG | 0.0° | 0.3° |
| CAJ | CAI | CAH | HAI | 180.0° | 179.7° |
| CAJ | CAI | CAH | HAH | 180.0° | 179.8° |
| CAI | CAJ | CAK | HAK | 179.7° | 180.0° |
| NAG | CAH | CAI | HAH | 180.0° | 180.0° |
| NAG | CAH | CAI | HAI | 180.0° | 180.0° |
| HAC | CAC | CAD | HAD | 0.0° | 0.1° |
| HAD | CAD | CAE | HAE | 0.0° | 0.1° |
| HAH | CAH | CAI | HAI | 0.0° | 0.1° |
