8H8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAD | CAC | trip | 1.14Å | 1.16Å | |
| CAC | CAB | sing | 1.43Å | 1.29Å | |
| CAB | CAA | doub | 1.40Å | 1.39Å | Aromatic |
| CAB | CAF | sing | 1.40Å | 1.38Å | Aromatic |
| CAA | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| FAG | CAF | sing | 1.35Å | 1.35Å | |
| CAF | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAE | CAH | doub | 1.39Å | 1.39Å | Aromatic |
| CAI | CAH | sing | 1.39Å | 1.39Å | Aromatic |
| CAH | OAJ | sing | 1.36Å | 1.36Å | |
| CAI | H1 | sing | 1.08Å | 1.08Å | |
| OAJ | H2 | sing | 0.97Å | 0.95Å | |
| CAE | H3 | sing | 1.08Å | 1.08Å | |
| CAA | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAD | CAC | CAB | 179.0° | 180.0° |
| CAC | CAB | CAA | 120.7° | 120.1° |
| CAC | CAB | CAF | 119.0° | 120.1° |
| CAA | CAB | CAF | 120.3° | 119.8° |
| CAB | CAA | CAE | 119.9° | 119.9° |
| CAB | CAA | H4 | 120.1° | 120.0° |
| CAB | CAF | FAG | 118.8° | 120.1° |
| CAB | CAF | CAI | 120.1° | 119.8° |
| CAA | CAE | CAH | 119.8° | 120.2° |
| CAA | CAE | H3 | 120.1° | 119.9° |
| CAE | CAA | H4 | 120.0° | 120.0° |
| FAG | CAF | CAI | 121.1° | 120.1° |
| CAF | CAI | CAH | 119.8° | 120.1° |
| CAF | CAI | H1 | 120.1° | 120.0° |
| CAE | CAH | CAI | 120.2° | 120.2° |
| CAE | CAH | OAJ | 119.8° | 119.9° |
| CAH | CAE | H3 | 120.1° | 119.9° |
| CAI | CAH | OAJ | 120.0° | 119.9° |
| CAH | CAI | H1 | 120.1° | 119.9° |
| CAH | OAJ | H2 | 109.5° | 113.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAD | CAC | CAB | CAA | 169.1° | 152.9° |
| NAD | CAC | CAB | CAF | 10.5° | 26.6° |
| CAC | CAB | CAA | CAF | 179.5° | 179.5° |
| CAC | CAB | CAA | CAE | 179.2° | 180.0° |
| CAC | CAB | CAF | FAG | 0.8° | 0.2° |
| CAC | CAB | CAF | CAI | 179.6° | 180.0° |
| CAC | CAB | CAA | H4 | 0.8° | 0.3° |
| CAB | CAA | CAE | H4 | 180.0° | 179.7° |
| CAA | CAB | CAF | FAG | 179.7° | 179.7° |
| CAA | CAB | CAF | CAI | 0.1° | 0.5° |
| CAB | CAA | CAE | CAH | 0.6° | 0.3° |
| CAB | CAA | CAE | H3 | 179.4° | 179.7° |
| CAF | CAB | CAA | CAE | 0.3° | 0.6° |
| CAB | CAF | FAG | CAI | 179.6° | 179.8° |
| CAB | CAF | CAI | CAH | 0.2° | 0.2° |
| CAB | CAF | CAI | H1 | 179.8° | 179.7° |
| CAF | CAB | CAA | H4 | 179.7° | 179.7° |
| CAA | CAE | CAH | H3 | 180.0° | 180.0° |
| CAA | CAE | CAH | CAI | 0.5° | 0.1° |
| CAA | CAE | CAH | OAJ | 179.8° | 180.0° |
| FAG | CAF | CAI | CAH | 179.8° | 180.0° |
| FAG | CAF | CAI | H1 | 0.2° | 0.1° |
| CAF | CAI | CAH | CAE | 0.1° | 0.1° |
| CAF | CAI | CAH | H1 | 180.0° | 179.9° |
| CAF | CAI | CAH | OAJ | 179.8° | 180.0° |
| CAE | CAH | CAI | OAJ | 179.7° | 179.9° |
| CAE | CAH | CAI | H1 | 179.9° | 180.0° |
| CAE | CAH | OAJ | H2 | 180.0° | 90.0° |
| CAH | CAE | CAA | H4 | 179.4° | 180.0° |
| CAI | CAH | OAJ | H2 | 0.3° | 90.1° |
| CAI | CAH | CAE | H3 | 179.5° | 179.9° |
| OAJ | CAH | CAI | H1 | 0.2° | 0.0° |
| OAJ | CAH | CAE | H3 | 0.2° | 0.0° |
| H3 | CAE | CAA | H4 | 0.6° | 0.0° |
