XXE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAJ | NAI | doub | 1.32Å | 1.36Å | Aromatic |
| CAJ | CAK | sing | 1.38Å | 1.38Å | Aromatic |
| NAI | CAH | sing | 1.33Å | 1.36Å | Aromatic |
| CAK | CAF | doub | 1.39Å | 1.37Å | Aromatic |
| CAH | CAG | doub | 1.39Å | 1.39Å | Aromatic |
| CAH | CAL | sing | 1.48Å | 1.51Å | |
| CAF | CAG | sing | 1.39Å | 1.36Å | Aromatic |
| CAF | NAA | sing | 1.40Å | 1.42Å | |
| OAM | CAL | doub | 1.21Å | 1.26Å | |
| CAE | NAA | sing | 1.37Å | 1.40Å | Aromatic |
| CAE | CAD | doub | 1.35Å | 1.39Å | Aromatic |
| CAL | OAN | sing | 1.35Å | 1.26Å | |
| NAA | CAB | sing | 1.37Å | 1.40Å | Aromatic |
| CAD | CAC | sing | 1.41Å | 1.41Å | Aromatic |
| CAB | CAC | doub | 1.35Å | 1.39Å | Aromatic |
| OAN | H1 | sing | 0.97Å | 0.95Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAI | CAJ | CAK | 119.9° | 121.0° |
| CAJ | NAI | CAH | 120.1° | 121.8° |
| NAI | CAJ | HAJ | 120.1° | 119.5° |
| CAJ | CAK | CAF | 120.0° | 119.3° |
| CAK | CAJ | HAJ | 120.1° | 119.5° |
| CAJ | CAK | HAK | 120.0° | 120.4° |
| NAI | CAH | CAG | 120.1° | 120.7° |
| NAI | CAH | CAL | 119.8° | 119.7° |
| CAK | CAF | CAG | 120.1° | 118.4° |
| CAK | CAF | NAA | 119.7° | 120.8° |
| CAF | CAK | HAK | 120.0° | 120.3° |
| CAG | CAH | CAL | 120.1° | 119.7° |
| CAH | CAG | CAF | 119.8° | 118.9° |
| CAH | CAG | HAG | 120.1° | 120.5° |
| CAH | CAL | OAM | 120.0° | 120.0° |
| CAH | CAL | OAN | 120.0° | 120.0° |
| CAG | CAF | NAA | 120.1° | 120.8° |
| CAF | CAG | HAG | 120.1° | 120.6° |
| CAF | NAA | CAE | 126.0° | 125.7° |
| CAF | NAA | CAB | 126.0° | 125.7° |
| OAM | CAL | OAN | 119.9° | 120.0° |
| NAA | CAE | CAD | 108.1° | 108.2° |
| CAE | NAA | CAB | 108.0° | 108.6° |
| NAA | CAE | HAE | 125.9° | 125.9° |
| CAE | CAD | CAC | 107.9° | 107.5° |
| CAE | CAD | HAD | 126.0° | 126.2° |
| CAD | CAE | HAE | 126.0° | 125.9° |
| CAL | OAN | H1 | 109.5° | 117.0° |
| NAA | CAB | CAC | 107.8° | 108.2° |
| NAA | CAB | HAB | 126.1° | 125.9° |
| CAD | CAC | CAB | 108.1° | 107.5° |
| CAD | CAC | HAC | 125.9° | 126.2° |
| CAC | CAD | HAD | 126.1° | 126.3° |
| CAC | CAB | HAB | 126.1° | 125.9° |
| CAB | CAC | HAC | 126.0° | 126.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAI | CAJ | CAK | HAJ | 180.0° | 179.9° |
| NAI | CAJ | CAK | CAF | 0.0° | 0.3° |
| CAJ | NAI | CAH | CAG | 0.1° | 0.0° |
| CAJ | NAI | CAH | CAL | 180.0° | 179.8° |
| NAI | CAJ | CAK | HAK | 180.0° | 180.0° |
| CAK | CAJ | NAI | CAH | 0.0° | 0.0° |
| CAJ | CAK | CAF | HAK | 180.0° | 179.7° |
| CAJ | CAK | CAF | CAG | 0.1° | 0.6° |
| CAJ | CAK | CAF | NAA | 180.0° | 180.0° |
| NAI | CAH | CAG | CAL | 179.9° | 179.8° |
| NAI | CAH | CAG | CAF | 0.3° | 0.2° |
| NAI | CAH | CAL | OAM | 30.4° | 179.7° |
| NAI | CAH | CAL | OAN | 149.7° | 0.5° |
| NAI | CAH | CAG | HAG | 179.7° | 179.7° |
| CAH | NAI | CAJ | HAJ | 180.0° | 179.9° |
| CAK | CAF | CAG | CAH | 0.2° | 0.5° |
| CAK | CAF | CAG | NAA | 179.9° | 179.5° |
| CAK | CAF | NAA | CAE | 38.9° | 179.7° |
| CAK | CAF | NAA | CAB | 140.7° | 0.0° |
| CAK | CAF | CAG | HAG | 179.8° | 179.5° |
| CAF | CAK | CAJ | HAJ | 180.0° | 179.8° |
| CAH | CAG | CAF | HAG | 180.0° | 180.0° |
| CAH | CAG | CAF | NAA | 179.8° | 180.0° |
| CAG | CAH | CAL | OAM | 149.5° | 0.1° |
| CAG | CAH | CAL | OAN | 30.4° | 179.7° |
| CAL | CAH | CAG | CAF | 179.8° | 180.0° |
| CAH | CAL | OAM | OAN | 179.9° | 179.8° |
| CAH | CAL | OAN | H1 | 179.9° | 179.8° |
| CAL | CAH | CAG | HAG | 0.2° | 0.0° |
| CAG | CAF | NAA | CAE | 141.0° | 0.8° |
| CAG | CAF | NAA | CAB | 39.4° | 179.5° |
| CAG | CAF | CAK | HAK | 179.9° | 179.8° |
| CAF | NAA | CAE | CAB | 179.6° | 179.8° |
| CAF | NAA | CAE | CAD | 179.7° | 179.9° |
| CAF | NAA | CAB | CAC | 179.7° | 180.0° |
| NAA | CAF | CAG | HAG | 0.2° | 0.0° |
| NAA | CAF | CAK | HAK | 0.0° | 0.3° |
| CAF | NAA | CAB | HAB | 0.3° | 0.1° |
| CAF | NAA | CAE | HAE | 0.3° | 0.0° |
| OAM | CAL | OAN | H1 | 0.0° | 0.0° |
| NAA | CAE | CAD | HAE | 180.0° | 179.9° |
| NAA | CAE | CAD | CAC | 0.1° | 0.4° |
| CAE | NAA | CAB | CAC | 0.1° | 0.2° |
| CAE | NAA | CAB | HAB | 179.9° | 179.8° |
| NAA | CAE | CAD | HAD | 179.9° | 179.9° |
| CAD | CAE | NAA | CAB | 0.1° | 0.4° |
| CAE | CAD | CAC | HAD | 180.0° | 179.7° |
| CAE | CAD | CAC | CAB | 0.0° | 0.3° |
| CAE | CAD | CAC | HAC | 180.0° | 179.8° |
| NAA | CAB | CAC | CAD | 0.0° | 0.0° |
| NAA | CAB | CAC | HAB | 180.0° | 180.0° |
| NAA | CAB | CAC | HAC | 179.9° | 180.0° |
| CAB | NAA | CAE | HAE | 179.9° | 179.8° |
| CAD | CAC | CAB | HAC | 180.0° | 179.9° |
| CAD | CAC | CAB | HAB | 180.0° | 179.9° |
| CAC | CAD | CAE | HAE | 179.9° | 179.7° |
| CAB | CAC | CAD | HAD | 180.0° | 180.0° |
| HAJ | CAJ | CAK | HAK | 0.0° | 0.1° |
| HAB | CAB | CAC | HAC | 0.1° | 0.0° |
| HAC | CAC | CAD | HAD | 0.0° | 0.1° |
| HAD | CAD | CAE | HAE | 0.1° | 0.0° |
