PKU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | CAI | sing | 1.89Å | 1.96Å | |
| CAI | CAD | doub | 1.35Å | 1.33Å | Aromatic |
| CAI | CAE | sing | 1.40Å | 1.35Å | Aromatic |
| CAD | NAG | sing | 1.36Å | 1.34Å | Aromatic |
| CAE | CAJ | doub | 1.38Å | 1.35Å | Aromatic |
| NAG | CAJ | sing | 1.38Å | 1.34Å | Aromatic |
| CAJ | CAH | sing | 1.47Å | 1.37Å | |
| OAB | CAH | doub | 1.22Å | 1.23Å | |
| CAH | NAF | sing | 1.35Å | 1.34Å | |
| NAF | CAA | sing | 1.47Å | 1.47Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAD | H4 | sing | 1.08Å | 1.08Å | |
| CAE | H5 | sing | 1.08Å | 1.08Å | |
| NAF | H6 | sing | 0.97Å | 1.00Å | |
| NAG | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | CAI | CAD | 121.7° | 126.1° |
| BR | CAI | CAE | 128.3° | 126.0° |
| CAD | CAI | CAE | 110.0° | 107.8° |
| CAI | CAD | NAG | 106.8° | 108.9° |
| CAI | CAD | H4 | 126.6° | 125.5° |
| CAI | CAE | CAJ | 106.0° | 107.1° |
| CAI | CAE | H5 | 127.0° | 126.5° |
| CAD | NAG | CAJ | 109.1° | 108.6° |
| NAG | CAD | H4 | 126.6° | 125.6° |
| CAD | NAG | H7 | 125.4° | 125.7° |
| CAE | CAJ | NAG | 108.0° | 107.5° |
| CAE | CAJ | CAH | 130.7° | 126.2° |
| CAJ | CAE | H5 | 127.0° | 126.4° |
| NAG | CAJ | CAH | 121.2° | 126.2° |
| CAJ | NAG | H7 | 125.4° | 125.7° |
| CAJ | CAH | OAB | 120.8° | 120.0° |
| CAJ | CAH | NAF | 116.9° | 120.0° |
| OAB | CAH | NAF | 122.3° | 120.0° |
| CAH | NAF | CAA | 117.2° | 120.0° |
| CAH | NAF | H6 | 121.4° | 120.0° |
| NAF | CAA | H1 | 109.5° | 109.5° |
| NAF | CAA | H2 | 109.5° | 109.5° |
| NAF | CAA | H3 | 109.5° | 109.4° |
| CAA | NAF | H6 | 121.4° | 120.0° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | CAI | CAD | CAE | 179.7° | 179.9° |
| BR | CAI | CAD | NAG | 179.4° | 180.0° |
| BR | CAI | CAE | CAJ | 179.3° | 179.7° |
| BR | CAI | CAD | H4 | 0.6° | 0.4° |
| BR | CAI | CAE | H5 | 0.7° | 0.1° |
| CAI | CAD | NAG | H4 | 180.0° | 179.7° |
| CAD | CAI | CAE | CAJ | 1.0° | 0.2° |
| CAI | CAD | NAG | CAJ | 1.6° | 0.3° |
| CAD | CAI | CAE | H5 | 179.0° | 179.8° |
| CAI | CAD | NAG | H7 | 178.4° | 179.7° |
| CAE | CAI | CAD | NAG | 0.3° | 0.0° |
| CAI | CAE | CAJ | H5 | 180.0° | 179.6° |
| CAI | CAE | CAJ | NAG | 2.0° | 0.4° |
| CAI | CAE | CAJ | CAH | 178.4° | 179.6° |
| CAE | CAI | CAD | H4 | 179.7° | 179.7° |
| CAD | NAG | CAJ | CAE | 2.2° | 0.4° |
| CAD | NAG | CAJ | H7 | 180.0° | 180.0° |
| CAD | NAG | CAJ | CAH | 179.1° | 179.6° |
| CAE | CAJ | NAG | CAH | 176.9° | 180.0° |
| CAE | CAJ | CAH | OAB | 163.9° | 0.1° |
| CAE | CAJ | CAH | NAF | 18.8° | 180.0° |
| CAE | CAJ | NAG | H7 | 177.7° | 179.5° |
| NAG | CAJ | CAH | OAB | 20.0° | 180.0° |
| NAG | CAJ | CAH | NAF | 157.3° | 0.0° |
| CAJ | NAG | CAD | H4 | 178.4° | 179.9° |
| NAG | CAJ | CAE | H5 | 178.1° | 180.0° |
| CAJ | CAH | OAB | NAF | 177.2° | 180.0° |
| CAJ | CAH | NAF | CAA | 176.9° | 180.0° |
| CAH | CAJ | CAE | H5 | 1.6° | 0.0° |
| CAJ | CAH | NAF | H6 | 3.1° | 0.1° |
| CAH | CAJ | NAG | H7 | 0.9° | 0.5° |
| OAB | CAH | NAF | CAA | 0.4° | 0.0° |
| OAB | CAH | NAF | H6 | 179.6° | 179.9° |
| CAH | NAF | CAA | H6 | 180.0° | 179.9° |
| CAH | NAF | CAA | H1 | 180.0° | 60.0° |
| CAH | NAF | CAA | H2 | 60.0° | 60.0° |
| CAH | NAF | CAA | H3 | 60.0° | 180.0° |
| NAF | CAA | H1 | H2 | 120.0° | 120.0° |
| NAF | CAA | H1 | H3 | 120.0° | 119.9° |
| NAF | CAA | H2 | H3 | 120.0° | 120.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H1 | CAA | NAF | H6 | 0.0° | 120.1° |
| H2 | CAA | NAF | H6 | 120.0° | 119.9° |
| H3 | CAA | NAF | H6 | 120.0° | 0.1° |
| H4 | CAD | NAG | H7 | 1.6° | 0.0° |
