6AI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAA | CAH | sing | 1.40Å | 1.33Å | |
| CAB | CAC | doub | 1.36Å | 1.39Å | Aromatic |
| CAB | CAH | sing | 1.40Å | 1.39Å | Aromatic |
| CAC | CAI | sing | 1.40Å | 1.39Å | Aromatic |
| CAD | NAF | doub | 1.30Å | 1.33Å | Aromatic |
| CAD | CAI | sing | 1.46Å | 1.32Å | Aromatic |
| CAE | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAE | CAJ | sing | 1.39Å | 1.39Å | Aromatic |
| NAF | NAG | sing | 1.40Å | 1.24Å | Aromatic |
| NAG | CAJ | sing | 1.37Å | 1.33Å | Aromatic |
| CAI | CAJ | doub | 1.41Å | 1.39Å | Aromatic |
| NAA | HNAA | sing | 0.97Å | 1.00Å | |
| NAA | HNAB | sing | 0.97Å | 1.00Å | |
| 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 | |
| NAG | HNAG | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAA | CAH | CAB | 120.1° | 119.8° |
| NAA | CAH | CAE | 119.8° | 119.7° |
| CAH | NAA | HNAA | 109.5° | 119.9° |
| CAH | NAA | HNAB | 109.5° | 120.0° |
| CAC | CAB | CAH | 120.3° | 120.6° |
| CAB | CAC | CAI | 119.2° | 119.9° |
| CAC | CAB | HAB | 119.9° | 119.7° |
| CAB | CAC | HAC | 120.4° | 120.1° |
| CAB | CAH | CAE | 120.1° | 120.5° |
| CAH | CAB | HAB | 119.8° | 119.7° |
| CAC | CAI | CAD | 133.6° | 133.9° |
| CAC | CAI | CAJ | 120.7° | 119.9° |
| CAI | CAC | HAC | 120.4° | 120.0° |
| NAF | CAD | CAI | 107.0° | 107.8° |
| CAD | NAF | NAG | 111.6° | 110.1° |
| NAF | CAD | HAD | 126.5° | 126.1° |
| CAD | CAI | CAJ | 105.7° | 106.3° |
| CAI | CAD | HAD | 126.5° | 126.1° |
| CAH | CAE | CAJ | 119.5° | 119.6° |
| CAH | CAE | HAE | 120.3° | 120.2° |
| CAE | CAJ | NAG | 133.1° | 133.7° |
| CAE | CAJ | CAI | 120.2° | 119.5° |
| CAJ | CAE | HAE | 120.2° | 120.2° |
| NAF | NAG | CAJ | 109.0° | 109.1° |
| NAF | NAG | HNAG | 125.5° | 125.4° |
| NAG | CAJ | CAI | 106.7° | 106.7° |
| CAJ | NAG | HNAG | 125.5° | 125.5° |
| HNAA | NAA | HNAB | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAA | CAH | CAB | CAC | 179.8° | 180.0° |
| NAA | CAH | CAB | CAE | 179.6° | 180.0° |
| NAA | CAH | CAE | CAJ | 179.9° | 180.0° |
| CAH | NAA | HNAA | HNAB | 120.0° | 179.7° |
| NAA | CAH | CAB | HAB | 0.2° | 0.2° |
| NAA | CAH | CAE | HAE | 0.1° | 0.1° |
| CAC | CAB | CAH | HAB | 180.0° | 179.8° |
| CAB | CAC | CAI | HAC | 180.0° | 180.0° |
| CAB | CAC | CAI | CAD | 180.0° | 180.0° |
| CAC | CAB | CAH | CAE | 0.1° | 0.0° |
| CAB | CAC | CAI | CAJ | 0.0° | 0.0° |
| CAH | CAB | CAC | CAI | 0.0° | 0.0° |
| CAB | CAH | CAE | CAJ | 0.2° | 0.0° |
| CAB | CAH | NAA | HNAA | 180.0° | 0.1° |
| CAB | CAH | NAA | HNAB | 60.0° | 179.7° |
| CAH | CAB | CAC | HAC | 180.0° | 180.0° |
| CAB | CAH | CAE | HAE | 179.8° | 179.9° |
| CAC | CAI | CAD | NAF | 179.8° | 180.0° |
| CAC | CAI | CAD | CAJ | 179.9° | 180.0° |
| CAC | CAI | CAJ | CAE | 0.2° | 0.1° |
| CAC | CAI | CAJ | NAG | 179.9° | 180.0° |
| CAI | CAC | CAB | HAB | 179.9° | 179.8° |
| CAC | CAI | CAD | HAD | 0.2° | 0.1° |
| NAF | CAD | CAI | HAD | 180.0° | 179.9° |
| CAD | NAF | NAG | CAJ | 0.2° | 0.0° |
| NAF | CAD | CAI | CAJ | 0.1° | 0.1° |
| CAD | NAF | NAG | HNAG | 179.9° | 180.0° |
| CAD | CAI | CAJ | CAE | 179.9° | 179.9° |
| CAI | CAD | NAF | NAG | 0.2° | 0.1° |
| CAD | CAI | CAJ | NAG | 0.0° | 0.1° |
| CAD | CAI | CAC | HAC | 0.0° | 0.0° |
| CAH | CAE | CAJ | HAE | 180.0° | 179.9° |
| CAH | CAE | CAJ | NAG | 179.9° | 179.9° |
| CAH | CAE | CAJ | CAI | 0.2° | 0.1° |
| CAE | CAH | NAA | HNAA | 0.4° | 179.9° |
| CAE | CAH | NAA | HNAB | 120.4° | 0.3° |
| CAE | CAH | CAB | HAB | 179.8° | 179.8° |
| CAE | CAJ | NAG | NAF | 180.0° | 179.9° |
| CAE | CAJ | NAG | CAI | 179.9° | 179.8° |
| CAE | CAJ | NAG | HNAG | 0.0° | 0.1° |
| NAF | NAG | CAJ | HNAG | 180.0° | 180.0° |
| NAF | NAG | CAJ | CAI | 0.1° | 0.0° |
| NAG | NAF | CAD | HAD | 179.8° | 180.0° |
| NAG | CAJ | CAE | HAE | 0.1° | 0.2° |
| CAJ | CAI | CAC | HAC | 180.0° | 180.0° |
| CAJ | CAI | CAD | HAD | 179.9° | 180.0° |
| CAI | CAJ | CAE | HAE | 179.7° | 180.0° |
| CAI | CAJ | NAG | HNAG | 179.9° | 180.0° |
| HAB | CAB | CAC | HAC | 0.0° | 0.2° |
