1DH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| SAE | CAF | sing | 1.71Å | 1.67Å | Aromatic |
| SAE | CAG | sing | 1.76Å | 1.67Å | Aromatic |
| NAA | CAF | sing | 1.39Å | 1.33Å | |
| CAF | NAD | doub | 1.30Å | 1.33Å | Aromatic |
| CLG | CAG | sing | 1.74Å | 1.72Å | |
| CAG | CAC | doub | 1.33Å | 1.34Å | Aromatic |
| NAD | CAC | sing | 1.32Å | 1.35Å | Aromatic |
| CAC | H1 | sing | 1.08Å | 1.08Å | |
| NAA | H2 | sing | 0.97Å | 1.00Å | |
| NAA | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAF | SAE | CAG | 93.4° | 90.4° |
| SAE | CAF | NAA | 125.8° | 125.0° |
| SAE | CAF | NAD | 109.2° | 110.2° |
| SAE | CAG | CLG | 126.0° | 125.9° |
| SAE | CAG | CAC | 109.3° | 108.1° |
| NAA | CAF | NAD | 125.0° | 124.9° |
| CAF | NAA | H2 | 109.5° | 120.0° |
| CAF | NAA | H3 | 109.5° | 120.1° |
| CAF | NAD | CAC | 114.3° | 116.8° |
| CLG | CAG | CAC | 124.8° | 125.9° |
| CAG | CAC | NAD | 113.9° | 114.6° |
| CAG | CAC | H1 | 123.1° | 122.7° |
| NAD | CAC | H1 | 123.1° | 122.7° |
| H2 | NAA | H3 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| SAE | CAF | NAA | NAD | 179.6° | 180.0° |
| CAF | SAE | CAG | CLG | 179.9° | 180.0° |
| CAF | SAE | CAG | CAC | 0.1° | 0.0° |
| SAE | CAF | NAD | CAC | 0.5° | 0.0° |
| SAE | CAF | NAA | H2 | 0.0° | 0.1° |
| SAE | CAF | NAA | H3 | 120.0° | 180.0° |
| CAG | SAE | CAF | NAA | 179.3° | 180.0° |
| CAG | SAE | CAF | NAD | 0.3° | 0.0° |
| SAE | CAG | CLG | CAC | 180.0° | 180.0° |
| SAE | CAG | CAC | NAD | 0.1° | 0.0° |
| SAE | CAG | CAC | H1 | 179.9° | 180.0° |
| NAA | CAF | NAD | CAC | 179.2° | 180.0° |
| CAF | NAA | H2 | H3 | 120.0° | 179.9° |
| CAF | NAD | CAC | CAG | 0.4° | 0.0° |
| CAF | NAD | CAC | H1 | 179.6° | 180.0° |
| NAD | CAF | NAA | H2 | 179.6° | 179.9° |
| NAD | CAF | NAA | H3 | 59.6° | 0.0° |
| CLG | CAG | CAC | NAD | 179.9° | 180.0° |
| CLG | CAG | CAC | H1 | 0.1° | 0.0° |
| CAG | CAC | NAD | H1 | 180.0° | 180.0° |
