4YS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAA | CAI | doub | 1.22Å | 1.37Å | |
| CAI | NAH | sing | 1.35Å | 1.34Å | |
| CAI | CAK | sing | 1.47Å | 1.40Å | |
| NAH | CAD | sing | 1.37Å | 1.40Å | |
| CAF | CAK | doub | 1.39Å | 1.39Å | Aromatic |
| CAF | CAC | sing | 1.38Å | 1.39Å | Aromatic |
| CAK | CAJ | sing | 1.41Å | 1.39Å | Aromatic |
| CAC | CAB | doub | 1.39Å | 1.39Å | Aromatic |
| CAD | CAG | doub | 1.34Å | 1.39Å | |
| CAJ | CAG | sing | 1.46Å | 1.39Å | |
| CAJ | CAE | doub | 1.40Å | 1.39Å | Aromatic |
| CAB | CAE | sing | 1.37Å | 1.39Å | Aromatic |
| CAE | H1 | sing | 1.08Å | 1.08Å | |
| CAB | H2 | sing | 1.08Å | 1.08Å | |
| CAC | H3 | sing | 1.08Å | 1.08Å | |
| CAF | H4 | sing | 1.08Å | 1.08Å | |
| CAG | H5 | sing | 1.08Å | 1.08Å | |
| CAD | H6 | sing | 1.08Å | 1.08Å | |
| NAH | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAA | CAI | NAH | 120.6° | 120.4° |
| OAA | CAI | CAK | 118.5° | 120.4° |
| NAH | CAI | CAK | 120.9° | 119.2° |
| CAI | NAH | CAD | 120.3° | 122.3° |
| CAI | NAH | H7 | 119.9° | 118.9° |
| CAI | CAK | CAF | 121.1° | 122.0° |
| CAI | CAK | CAJ | 119.6° | 118.3° |
| NAH | CAD | CAG | 120.1° | 122.4° |
| NAH | CAD | H6 | 120.0° | 118.8° |
| CAD | NAH | H7 | 119.8° | 118.8° |
| CAK | CAF | CAC | 120.2° | 119.4° |
| CAF | CAK | CAJ | 119.3° | 119.7° |
| CAK | CAF | H4 | 119.9° | 120.3° |
| CAF | CAC | CAB | 120.4° | 120.7° |
| CAF | CAC | H3 | 119.8° | 119.7° |
| CAC | CAF | H4 | 119.9° | 120.3° |
| CAK | CAJ | CAG | 119.7° | 118.4° |
| CAK | CAJ | CAE | 120.5° | 119.7° |
| CAC | CAB | CAE | 119.6° | 120.9° |
| CAC | CAB | H2 | 120.2° | 119.6° |
| CAB | CAC | H3 | 119.8° | 119.6° |
| CAD | CAG | CAJ | 119.3° | 119.4° |
| CAD | CAG | H5 | 120.3° | 120.3° |
| CAG | CAD | H6 | 119.9° | 118.8° |
| CAG | CAJ | CAE | 119.8° | 122.0° |
| CAJ | CAG | H5 | 120.3° | 120.3° |
| CAJ | CAE | CAB | 120.0° | 119.6° |
| CAJ | CAE | H1 | 120.0° | 120.2° |
| CAB | CAE | H1 | 120.0° | 120.2° |
| CAE | CAB | H2 | 120.2° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | CAI | NAH | CAK | 179.6° | 179.5° |
| OAA | CAI | NAH | CAD | 179.8° | 179.9° |
| OAA | CAI | CAK | CAF | 0.7° | 0.3° |
| OAA | CAI | CAK | CAJ | 179.8° | 180.0° |
| OAA | CAI | NAH | H7 | 0.2° | 0.3° |
| CAI | NAH | CAD | H7 | 180.0° | 179.8° |
| NAH | CAI | CAK | CAF | 179.7° | 179.8° |
| NAH | CAI | CAK | CAJ | 0.6° | 0.4° |
| CAI | NAH | CAD | CAG | 0.3° | 0.2° |
| CAI | NAH | CAD | H6 | 179.7° | 179.7° |
| CAK | CAI | NAH | CAD | 0.2° | 0.4° |
| CAI | CAK | CAF | CAJ | 179.2° | 179.8° |
| CAI | CAK | CAF | CAC | 179.5° | 180.0° |
| CAI | CAK | CAJ | CAG | 0.4° | 0.2° |
| CAI | CAK | CAJ | CAE | 179.5° | 179.7° |
| CAI | CAK | CAF | H4 | 0.5° | 0.3° |
| CAK | CAI | NAH | H7 | 179.8° | 179.8° |
| NAH | CAD | CAG | H6 | 180.0° | 179.9° |
| NAH | CAD | CAG | CAJ | 0.4° | 0.1° |
| NAH | CAD | CAG | H5 | 179.6° | 179.9° |
| CAK | CAF | CAC | H4 | 180.0° | 179.7° |
| CAK | CAF | CAC | CAB | 0.2° | 0.0° |
| CAF | CAK | CAJ | CAG | 179.6° | 180.0° |
| CAF | CAK | CAJ | CAE | 0.4° | 0.5° |
| CAK | CAF | CAC | H3 | 179.8° | 180.0° |
| CAC | CAF | CAK | CAJ | 0.4° | 0.2° |
| CAF | CAC | CAB | H3 | 180.0° | 179.9° |
| CAF | CAC | CAB | CAE | 0.0° | 0.1° |
| CAF | CAC | CAB | H2 | 180.0° | 179.9° |
| CAK | CAJ | CAG | CAD | 0.1° | 0.0° |
| CAK | CAJ | CAG | CAE | 180.0° | 179.5° |
| CAK | CAJ | CAE | CAB | 0.2° | 0.5° |
| CAK | CAJ | CAE | H1 | 179.8° | 179.7° |
| CAJ | CAK | CAF | H4 | 179.6° | 180.0° |
| CAK | CAJ | CAG | H5 | 179.9° | 180.0° |
| CAC | CAB | CAE | CAJ | 0.0° | 0.2° |
| CAC | CAB | CAE | H2 | 180.0° | 180.0° |
| CAC | CAB | CAE | H1 | 180.0° | 180.0° |
| CAB | CAC | CAF | H4 | 179.8° | 179.7° |
| CAD | CAG | CAJ | H5 | 180.0° | 180.0° |
| CAD | CAG | CAJ | CAE | 180.0° | 179.5° |
| CAG | CAD | NAH | H7 | 179.7° | 179.9° |
| CAG | CAJ | CAE | CAB | 179.8° | 180.0° |
| CAG | CAJ | CAE | H1 | 0.2° | 0.3° |
| CAJ | CAG | CAD | H6 | 179.6° | 180.0° |
| CAJ | CAE | CAB | H1 | 180.0° | 179.7° |
| CAJ | CAE | CAB | H2 | 180.0° | 179.8° |
| CAE | CAJ | CAG | H5 | 0.0° | 0.6° |
| CAE | CAB | CAC | H3 | 180.0° | 180.0° |
| H1 | CAE | CAB | H2 | 0.0° | 0.0° |
| H2 | CAB | CAC | H3 | 0.0° | 0.0° |
| H3 | CAC | CAF | H4 | 0.2° | 0.2° |
| H5 | CAG | CAD | H6 | 0.4° | 0.0° |
| H6 | CAD | NAH | H7 | 0.3° | 0.0° |
