A1JHS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAI | CAF | doub | 1.21Å | 1.28Å | |
| OAH | CAF | sing | 1.35Å | 1.27Å | |
| CAF | CAA | sing | 1.47Å | 1.52Å | |
| OAE | CAA | sing | 1.34Å | 1.37Å | Aromatic |
| OAE | CAD | sing | 1.35Å | 1.37Å | Aromatic |
| CAA | CAB | doub | 1.37Å | 1.37Å | Aromatic |
| CAD | CAG | sing | 1.46Å | 1.53Å | |
| CAD | CAC | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | OAJ | doub | 1.21Å | 1.22Å | |
| CAB | CAC | sing | 1.40Å | 1.41Å | Aromatic |
| OAH | H1 | sing | 0.97Å | 0.95Å | |
| CAC | H3 | sing | 1.08Å | 1.08Å | |
| CAB | H4 | sing | 1.08Å | 1.08Å | |
| CAG | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAI | CAF | OAH | 120.7° | 120.0° |
| OAI | CAF | CAA | 118.0° | 120.0° |
| OAH | CAF | CAA | 121.3° | 120.0° |
| CAF | OAH | H1 | 109.5° | 117.1° |
| CAF | CAA | OAE | 128.6° | 125.6° |
| CAF | CAA | CAB | 127.5° | 125.7° |
| CAA | OAE | CAD | 113.9° | 109.5° |
| OAE | CAA | CAB | 103.8° | 108.7° |
| OAE | CAD | CAG | 127.5° | 126.0° |
| OAE | CAD | CAC | 105.0° | 108.1° |
| CAA | CAB | CAC | 110.3° | 107.0° |
| CAA | CAB | H4 | 124.9° | 126.5° |
| CAG | CAD | CAC | 127.1° | 125.9° |
| CAD | CAG | OAJ | 120.8° | 120.0° |
| CAD | CAG | H2 | 119.6° | 120.1° |
| CAD | CAC | CAB | 106.9° | 106.7° |
| CAD | CAC | H3 | 126.5° | 126.6° |
| OAJ | CAG | H2 | 119.6° | 120.0° |
| CAB | CAC | H3 | 126.5° | 126.7° |
| CAC | CAB | H4 | 124.9° | 126.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAI | CAF | OAH | CAA | 179.8° | 180.0° |
| OAI | CAF | CAA | OAE | 120.1° | 179.7° |
| OAI | CAF | CAA | CAB | 56.8° | 0.0° |
| OAI | CAF | OAH | H1 | 0.0° | 0.0° |
| OAH | CAF | CAA | OAE | 60.1° | 0.3° |
| OAH | CAF | CAA | CAB | 123.0° | 180.0° |
| CAF | CAA | OAE | CAB | 177.4° | 179.7° |
| CAF | CAA | OAE | CAD | 176.4° | 180.0° |
| CAF | CAA | CAB | CAC | 178.3° | 179.8° |
| CAA | CAF | OAH | H1 | 179.8° | 180.0° |
| CAF | CAA | CAB | H4 | 1.7° | 0.0° |
| CAA | OAE | CAD | CAG | 176.0° | 180.0° |
| CAA | OAE | CAD | CAC | 2.5° | 0.0° |
| OAE | CAA | CAB | CAC | 0.9° | 0.4° |
| OAE | CAA | CAB | H4 | 179.1° | 179.7° |
| CAD | OAE | CAA | CAB | 1.0° | 0.3° |
| OAE | CAD | CAG | CAC | 172.1° | 180.0° |
| OAE | CAD | CAG | OAJ | 125.5° | 0.0° |
| OAE | CAD | CAC | CAB | 2.8° | 0.2° |
| OAE | CAD | CAC | H3 | 177.1° | 180.0° |
| OAE | CAD | CAG | H2 | 54.5° | 180.0° |
| CAA | CAB | CAC | CAD | 2.4° | 0.4° |
| CAA | CAB | CAC | H4 | 180.0° | 179.9° |
| CAA | CAB | CAC | H3 | 177.6° | 179.8° |
| CAD | CAG | OAJ | H2 | 180.0° | 179.9° |
| CAG | CAD | CAC | CAB | 176.4° | 179.7° |
| CAG | CAD | CAC | H3 | 3.6° | 0.0° |
| CAC | CAD | CAG | OAJ | 62.4° | 180.0° |
| CAD | CAC | CAB | H3 | 180.0° | 179.7° |
| CAD | CAC | CAB | H4 | 177.6° | 179.7° |
| CAC | CAD | CAG | H2 | 117.6° | 0.0° |
| H3 | CAC | CAB | H4 | 2.4° | 0.0° |
