AO4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | CAB | sing | 1.74Å | 1.81Å | |
| CAA | CAB | doub | 1.38Å | 1.46Å | Aromatic |
| CAA | CAF | sing | 1.40Å | 1.38Å | Aromatic |
| CAB | NAC | sing | 1.32Å | 1.40Å | Aromatic |
| OAJ | CAH | doub | 1.21Å | 1.25Å | |
| CAH | CAF | sing | 1.48Å | 1.54Å | |
| CAH | OAI | sing | 1.35Å | 1.25Å | |
| CAF | CAE | doub | 1.40Å | 1.41Å | Aromatic |
| NAC | CAD | doub | 1.32Å | 1.31Å | Aromatic |
| CAE | CAD | sing | 1.38Å | 1.46Å | Aromatic |
| OAI | H1 | sing | 0.97Å | 0.95Å | |
| CAA | HAA | 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) |
| CL1 | CAB | CAA | 119.5° | 119.6° |
| CL1 | CAB | NAC | 116.4° | 119.6° |
| CAB | CAA | CAF | 117.1° | 119.0° |
| CAA | CAB | NAC | 124.1° | 120.8° |
| CAB | CAA | HAA | 121.4° | 120.5° |
| CAA | CAF | CAH | 121.6° | 120.9° |
| CAA | CAF | CAE | 119.5° | 118.1° |
| CAF | CAA | HAA | 121.4° | 120.5° |
| CAB | NAC | CAD | 116.4° | 122.1° |
| OAJ | CAH | CAF | 115.9° | 120.0° |
| OAJ | CAH | OAI | 127.6° | 120.0° |
| CAF | CAH | OAI | 116.5° | 120.0° |
| CAH | CAF | CAE | 118.9° | 120.9° |
| CAH | OAI | H1 | 109.5° | 117.1° |
| CAF | CAE | CAD | 119.3° | 119.0° |
| CAF | CAE | HAE | 120.3° | 120.5° |
| NAC | CAD | CAE | 123.5° | 120.9° |
| NAC | CAD | HAD | 118.3° | 119.6° |
| CAE | CAD | HAD | 118.3° | 119.5° |
| CAD | CAE | HAE | 120.4° | 120.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | CAB | CAA | NAC | 179.9° | 180.0° |
| CL1 | CAB | CAA | CAF | 180.0° | 180.0° |
| CL1 | CAB | NAC | CAD | 180.0° | 180.0° |
| CL1 | CAB | CAA | HAA | 0.0° | 0.0° |
| CAB | CAA | CAF | HAA | 180.0° | 180.0° |
| CAB | CAA | CAF | CAH | 180.0° | 180.0° |
| CAB | CAA | CAF | CAE | 0.1° | 0.3° |
| CAA | CAB | NAC | CAD | 0.1° | 0.0° |
| CAF | CAA | CAB | NAC | 0.1° | 0.0° |
| CAA | CAF | CAH | OAJ | 91.5° | 180.0° |
| CAA | CAF | CAH | CAE | 180.0° | 179.7° |
| CAA | CAF | CAH | OAI | 88.6° | 0.2° |
| CAA | CAF | CAE | CAD | 0.0° | 0.6° |
| CAA | CAF | CAE | HAE | 180.0° | 179.7° |
| CAB | NAC | CAD | CAE | 0.0° | 0.3° |
| NAC | CAB | CAA | HAA | 179.9° | 180.0° |
| CAB | NAC | CAD | HAD | 180.0° | 180.0° |
| OAJ | CAH | CAF | OAI | 179.9° | 179.8° |
| OAJ | CAH | CAF | CAE | 88.6° | 0.2° |
| OAJ | CAH | OAI | H1 | 0.0° | 0.2° |
| CAH | CAF | CAE | CAD | 180.0° | 179.7° |
| CAF | CAH | OAI | H1 | 179.9° | 180.0° |
| CAH | CAF | CAA | HAA | 0.0° | 0.0° |
| CAH | CAF | CAE | HAE | 0.0° | 0.0° |
| OAI | CAH | CAF | CAE | 91.3° | 180.0° |
| CAF | CAE | CAD | NAC | 0.0° | 0.6° |
| CAF | CAE | CAD | HAE | 180.0° | 179.7° |
| CAE | CAF | CAA | HAA | 179.9° | 179.8° |
| CAF | CAE | CAD | HAD | 180.0° | 179.8° |
| NAC | CAD | CAE | HAD | 180.0° | 179.7° |
| NAC | CAD | CAE | HAE | 180.0° | 179.7° |
| HAD | CAD | CAE | HAE | 0.0° | 0.0° |
