4AA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAB | CAH | sing | 1.35Å | 1.23Å | |
| OAB | HAB | sing | 0.97Å | 0.95Å | |
| CAH | OAC | doub | 1.21Å | 1.23Å | |
| CAH | CAL | sing | 1.47Å | 1.53Å | |
| CAL | CAG | doub | 1.40Å | 1.39Å | Aromatic |
| CAL | CAI | sing | 1.40Å | 1.39Å | Aromatic |
| CAG | CAF | sing | 1.37Å | 1.39Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.10Å | |
| CAF | CAJ | doub | 1.39Å | 1.39Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.10Å | |
| CAJ | CLAE | sing | 1.74Å | 1.73Å | |
| CAJ | CAK | sing | 1.38Å | 1.39Å | Aromatic |
| CAK | OAD | sing | 1.36Å | 1.36Å | |
| CAK | CAI | doub | 1.39Å | 1.39Å | Aromatic |
| OAD | HAD | sing | 0.97Å | 0.95Å | |
| CAI | NAA | sing | 1.39Å | 1.33Å | |
| NAA | HAA1 | sing | 0.97Å | 1.02Å | |
| NAA | HAA2 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAH | OAB | HAB | 118.7° | 120.0° |
| OAB | CAH | OAC | 118.8° | 120.0° |
| OAB | CAH | CAL | 120.8° | 120.0° |
| OAC | CAH | CAL | 120.4° | 120.0° |
| CAH | CAL | CAG | 120.1° | 120.2° |
| CAH | CAL | CAI | 120.4° | 120.2° |
| CAG | CAL | CAI | 119.6° | 119.6° |
| CAL | CAG | CAF | 120.4° | 120.1° |
| CAL | CAG | HAG | 119.8° | 119.9° |
| CAL | CAI | CAK | 120.1° | 119.7° |
| CAL | CAI | NAA | 120.3° | 120.1° |
| CAF | CAG | HAG | 119.8° | 120.0° |
| CAG | CAF | CAJ | 119.9° | 120.3° |
| CAG | CAF | HAF | 120.1° | 119.9° |
| CAJ | CAF | HAF | 120.0° | 119.8° |
| CAF | CAJ | CLAE | 120.5° | 119.8° |
| CAF | CAJ | CAK | 119.8° | 120.4° |
| CLAE | CAJ | CAK | 119.7° | 119.8° |
| CAJ | CAK | OAD | 119.5° | 120.0° |
| CAJ | CAK | CAI | 120.2° | 120.0° |
| OAD | CAK | CAI | 120.2° | 120.0° |
| CAK | OAD | HAD | 119.5° | 106.8° |
| CAK | CAI | NAA | 119.6° | 120.2° |
| CAI | NAA | HAA1 | 108.4° | 120.0° |
| CAI | NAA | HAA2 | 120.3° | 120.0° |
| HAA1 | NAA | HAA2 | 108.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAB | CAH | OAC | CAL | 179.9° | 179.9° |
| OAB | CAH | CAL | CAG | 14.7° | 5.9° |
| OAB | CAH | CAL | CAI | 165.2° | 174.7° |
| HAB | OAB | CAH | OAC | 180.0° | 0.1° |
| HAB | OAB | CAH | CAL | 0.1° | 180.0° |
| OAC | CAH | CAL | CAG | 165.3° | 174.0° |
| OAC | CAH | CAL | CAI | 14.9° | 5.4° |
| CAH | CAL | CAG | CAI | 179.8° | 179.4° |
| CAH | CAL | CAG | CAF | 179.8° | 180.0° |
| CAH | CAL | CAG | HAG | 0.2° | 0.3° |
| CAH | CAL | CAI | CAK | 179.5° | 180.0° |
| CAH | CAL | CAI | NAA | 1.1° | 0.2° |
| CAL | CAG | CAF | HAG | 180.0° | 179.7° |
| CAL | CAG | CAF | CAJ | 0.1° | 0.4° |
| CAL | CAG | CAF | HAF | 179.9° | 179.7° |
| CAG | CAL | CAI | CAK | 0.3° | 0.6° |
| CAG | CAL | CAI | NAA | 179.1° | 179.7° |
| CAI | CAL | CAG | CAF | 0.0° | 0.6° |
| CAI | CAL | CAG | HAG | 180.0° | 179.7° |
| CAL | CAI | CAK | CAJ | 0.5° | 0.3° |
| CAL | CAI | CAK | OAD | 178.2° | 179.7° |
| CAL | CAI | CAK | NAA | 179.4° | 179.8° |
| CAL | CAI | NAA | HAA1 | 54.7° | 173.9° |
| CAL | CAI | NAA | HAA2 | 180.0° | 6.3° |
| CAG | CAF | CAJ | HAF | 180.0° | 179.9° |
| CAG | CAF | CAJ | CLAE | 179.2° | 180.0° |
| CAG | CAF | CAJ | CAK | 0.1° | 0.1° |
| HAG | CAG | CAF | CAJ | 179.9° | 180.0° |
| HAG | CAG | CAF | HAF | 0.1° | 0.0° |
| CAF | CAJ | CLAE | CAK | 179.3° | 179.9° |
| CAF | CAJ | CAK | OAD | 178.4° | 179.9° |
| CAF | CAJ | CAK | CAI | 0.4° | 0.1° |
| HAF | CAF | CAJ | CLAE | 0.8° | 0.1° |
| HAF | CAF | CAJ | CAK | 179.9° | 180.0° |
| CLAE | CAJ | CAK | OAD | 2.3° | 0.0° |
| CLAE | CAJ | CAK | CAI | 178.9° | 180.0° |
| CAJ | CAK | OAD | CAI | 178.8° | 180.0° |
| CAJ | CAK | OAD | HAD | 180.0° | 90.0° |
| CAJ | CAK | CAI | NAA | 178.9° | 180.0° |
| OAD | CAK | CAI | NAA | 2.3° | 0.1° |
| CAI | CAK | OAD | HAD | 1.3° | 90.0° |
| CAK | CAI | NAA | HAA1 | 125.8° | 5.8° |
| CAK | CAI | NAA | HAA2 | 0.6° | 174.0° |
| CAI | NAA | HAA1 | HAA2 | 132.1° | 179.8° |
