3AO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAH | sing | 1.51Å | 1.53Å | |
| NAB | CAI | sing | 1.40Å | 1.44Å | |
| OAC | CAH | doub | 1.21Å | 1.23Å | |
| CAD | CAE | doub | 1.38Å | 1.40Å | Aromatic |
| CAD | CAF | sing | 1.38Å | 1.41Å | Aromatic |
| CAE | CAI | sing | 1.39Å | 1.42Å | Aromatic |
| CAF | CAJ | doub | 1.40Å | 1.42Å | Aromatic |
| CAG | CAI | doub | 1.39Å | 1.41Å | Aromatic |
| CAG | CAJ | sing | 1.40Å | 1.42Å | Aromatic |
| CAH | CAJ | sing | 1.47Å | 1.51Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| NAB | HNAB | sing | 0.97Å | 1.00Å | |
| NAB | HNAA | sing | 0.97Å | 1.00Å | |
| 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 | CAH | OAC | 119.8° | 120.0° |
| CAA | CAH | CAJ | 120.1° | 120.0° |
| CAH | CAA | HAA | 109.5° | 109.5° |
| CAH | CAA | HAAA | 109.5° | 109.5° |
| CAH | CAA | HAAB | 109.5° | 109.5° |
| NAB | CAI | CAE | 120.5° | 120.0° |
| NAB | CAI | CAG | 119.7° | 120.0° |
| CAI | NAB | HNAB | 109.5° | 120.0° |
| CAI | NAB | HNAA | 109.5° | 120.0° |
| OAC | CAH | CAJ | 120.1° | 120.0° |
| CAE | CAD | CAF | 120.4° | 120.3° |
| CAD | CAE | CAI | 119.9° | 120.3° |
| CAE | CAD | HAD | 119.8° | 119.9° |
| CAD | CAE | HAE | 120.0° | 119.9° |
| CAD | CAF | CAJ | 120.4° | 120.0° |
| CAF | CAD | HAD | 119.8° | 119.9° |
| CAD | CAF | HAF | 119.8° | 120.0° |
| CAE | CAI | CAG | 119.8° | 120.0° |
| CAI | CAE | HAE | 120.1° | 119.8° |
| CAF | CAJ | CAG | 119.0° | 119.7° |
| CAF | CAJ | CAH | 121.6° | 120.1° |
| CAJ | CAF | HAF | 119.8° | 120.0° |
| CAI | CAG | CAJ | 120.4° | 119.8° |
| CAI | CAG | HAG | 119.8° | 120.1° |
| CAG | CAJ | CAH | 119.4° | 120.1° |
| CAJ | CAG | HAG | 119.8° | 120.1° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.4° | 109.5° |
| HAAA | CAA | HAAB | 109.4° | 109.4° |
| HNAB | NAB | HNAA | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAH | OAC | CAJ | 180.0° | 180.0° |
| CAA | CAH | CAJ | CAF | 7.2° | 0.0° |
| CAA | CAH | CAJ | CAG | 172.8° | 180.0° |
| CAH | CAA | HAA | HAAA | 120.0° | 120.0° |
| CAH | CAA | HAA | HAAB | 120.0° | 120.0° |
| CAH | CAA | HAAA | HAAB | 120.0° | 120.0° |
| NAB | CAI | CAE | CAD | 180.0° | 180.0° |
| NAB | CAI | CAE | CAG | 179.9° | 180.0° |
| NAB | CAI | CAG | CAJ | 179.9° | 180.0° |
| CAI | NAB | HNAB | HNAA | 120.0° | 180.0° |
| NAB | CAI | CAE | HAE | 0.0° | 0.0° |
| NAB | CAI | CAG | HAG | 0.0° | 0.0° |
| OAC | CAH | CAJ | CAF | 172.8° | 180.0° |
| OAC | CAH | CAJ | CAG | 7.2° | 0.0° |
| OAC | CAH | CAA | HAA | 0.0° | 0.0° |
| OAC | CAH | CAA | HAAA | 120.0° | 120.0° |
| OAC | CAH | CAA | HAAB | 120.0° | 120.0° |
| CAE | CAD | CAF | HAD | 180.0° | 179.8° |
| CAD | CAE | CAI | HAE | 180.0° | 180.0° |
| CAE | CAD | CAF | CAJ | 0.1° | 0.0° |
| CAD | CAE | CAI | CAG | 0.1° | 0.0° |
| CAE | CAD | CAF | HAF | 180.0° | 180.0° |
| CAF | CAD | CAE | CAI | 0.1° | 0.0° |
| CAD | CAF | CAJ | HAF | 180.0° | 180.0° |
| CAD | CAF | CAJ | CAG | 0.0° | 0.0° |
| CAD | CAF | CAJ | CAH | 180.0° | 180.0° |
| CAF | CAD | CAE | HAE | 179.9° | 180.0° |
| CAE | CAI | CAG | CAJ | 0.0° | 0.0° |
| CAE | CAI | NAB | HNAB | 180.0° | 0.0° |
| CAE | CAI | NAB | HNAA | 60.0° | 180.0° |
| CAI | CAE | CAD | HAD | 179.9° | 179.8° |
| CAE | CAI | CAG | HAG | 180.0° | 180.0° |
| CAF | CAJ | CAG | CAI | 0.1° | 0.0° |
| CAF | CAJ | CAG | CAH | 180.0° | 180.0° |
| CAJ | CAF | CAD | HAD | 180.0° | 179.8° |
| CAF | CAJ | CAG | HAG | 180.0° | 180.0° |
| CAI | CAG | CAJ | HAG | 180.0° | 180.0° |
| CAI | CAG | CAJ | CAH | 180.0° | 180.0° |
| CAG | CAI | NAB | HNAB | 0.1° | 180.0° |
| CAG | CAI | NAB | HNAA | 119.9° | 0.0° |
| CAG | CAI | CAE | HAE | 179.9° | 180.0° |
| CAG | CAJ | CAF | HAF | 180.0° | 180.0° |
| CAJ | CAH | CAA | HAA | 179.9° | 180.0° |
| CAJ | CAH | CAA | HAAA | 60.0° | 60.0° |
| CAJ | CAH | CAA | HAAB | 60.0° | 60.0° |
| CAH | CAJ | CAF | HAF | 0.0° | 0.0° |
| CAH | CAJ | CAG | HAG | 0.0° | 0.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAD | CAD | CAE | HAE | 0.1° | 0.2° |
| HAD | CAD | CAF | HAF | 0.0° | 0.2° |
