A1U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAH | CAE | sing | 1.51Å | 1.52Å | |
| CAE | NAD | doub | 1.32Å | 1.32Å | Aromatic |
| CAE | CAF | sing | 1.39Å | 1.39Å | Aromatic |
| OAI | CAF | sing | 1.36Å | 1.40Å | |
| NAD | CAC | sing | 1.32Å | 1.32Å | Aromatic |
| CAF | NAA | doub | 1.32Å | 1.33Å | Aromatic |
| CAC | CAG | sing | 1.51Å | 1.52Å | |
| CAC | CAB | doub | 1.38Å | 1.39Å | Aromatic |
| NAA | CAB | sing | 1.32Å | 1.32Å | Aromatic |
| CAB | H1 | sing | 1.08Å | 1.08Å | |
| CAG | H2 | sing | 1.09Å | 1.10Å | |
| CAG | H3 | sing | 1.09Å | 1.10Å | |
| CAG | H4 | sing | 1.09Å | 1.10Å | |
| CAH | H5 | sing | 1.09Å | 1.10Å | |
| CAH | H6 | sing | 1.09Å | 1.10Å | |
| CAH | H7 | sing | 1.09Å | 1.10Å | |
| OAI | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAH | CAE | NAD | 119.8° | 120.0° |
| CAH | CAE | CAF | 120.0° | 120.0° |
| CAE | CAH | H5 | 109.5° | 109.4° |
| CAE | CAH | H6 | 109.4° | 109.4° |
| CAE | CAH | H7 | 109.5° | 109.4° |
| NAD | CAE | CAF | 120.2° | 120.0° |
| CAE | NAD | CAC | 119.6° | 120.0° |
| CAE | CAF | OAI | 118.5° | 120.1° |
| CAE | CAF | NAA | 120.6° | 119.8° |
| OAI | CAF | NAA | 120.9° | 120.1° |
| CAF | OAI | H9 | 109.5° | 114.0° |
| NAD | CAC | CAG | 119.2° | 119.9° |
| NAD | CAC | CAB | 120.5° | 120.2° |
| CAF | NAA | CAB | 118.8° | 119.9° |
| CAG | CAC | CAB | 120.2° | 119.9° |
| CAC | CAG | H2 | 109.5° | 109.5° |
| CAC | CAG | H3 | 109.5° | 109.5° |
| CAC | CAG | H4 | 109.5° | 109.5° |
| CAC | CAB | NAA | 120.2° | 120.1° |
| CAC | CAB | H1 | 119.9° | 120.0° |
| NAA | CAB | H1 | 119.9° | 119.9° |
| H2 | CAG | H3 | 109.4° | 109.5° |
| H2 | CAG | H4 | 109.5° | 109.4° |
| H3 | CAG | H4 | 109.4° | 109.5° |
| H5 | CAH | H6 | 109.5° | 109.5° |
| H5 | CAH | H7 | 109.5° | 109.5° |
| H6 | CAH | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAH | CAE | NAD | CAF | 179.9° | 179.7° |
| CAH | CAE | CAF | OAI | 0.7° | 0.3° |
| CAH | CAE | NAD | CAC | 179.1° | 180.0° |
| CAH | CAE | CAF | NAA | 179.6° | 180.0° |
| CAE | CAH | H5 | H6 | 120.0° | 120.0° |
| CAE | CAH | H5 | H7 | 120.0° | 119.9° |
| CAE | CAH | H6 | H7 | 120.0° | 120.0° |
| NAD | CAE | CAF | OAI | 179.2° | 180.0° |
| NAD | CAE | CAF | NAA | 0.5° | 0.3° |
| CAE | NAD | CAC | CAG | 179.8° | 180.0° |
| CAE | NAD | CAC | CAB | 0.3° | 0.0° |
| NAD | CAE | CAH | H5 | 0.0° | 90.0° |
| NAD | CAE | CAH | H6 | 120.0° | 150.0° |
| NAD | CAE | CAH | H7 | 120.0° | 30.0° |
| CAE | CAF | OAI | NAA | 179.7° | 179.7° |
| CAF | CAE | NAD | CAC | 1.0° | 0.3° |
| CAE | CAF | NAA | CAB | 0.6° | 0.0° |
| CAF | CAE | CAH | H5 | 179.9° | 89.8° |
| CAF | CAE | CAH | H6 | 59.9° | 30.3° |
| CAF | CAE | CAH | H7 | 60.1° | 150.3° |
| CAE | CAF | OAI | H9 | 179.7° | 90.0° |
| OAI | CAF | NAA | CAB | 179.6° | 179.8° |
| NAD | CAC | CAG | CAB | 179.5° | 180.0° |
| NAD | CAC | CAB | NAA | 0.8° | 0.2° |
| NAD | CAC | CAB | H1 | 179.2° | 179.9° |
| NAD | CAC | CAG | H2 | 0.0° | 90.0° |
| NAD | CAC | CAG | H3 | 120.0° | 30.0° |
| NAD | CAC | CAG | H4 | 120.0° | 150.0° |
| CAF | NAA | CAB | CAC | 1.3° | 0.2° |
| CAF | NAA | CAB | H1 | 178.7° | 179.9° |
| NAA | CAF | OAI | H9 | 0.0° | 90.3° |
| CAG | CAC | CAB | NAA | 178.6° | 179.7° |
| CAG | CAC | CAB | H1 | 1.3° | 0.0° |
| CAC | CAG | H2 | H3 | 120.0° | 120.0° |
| CAC | CAG | H2 | H4 | 120.0° | 120.0° |
| CAC | CAG | H3 | H4 | 120.0° | 120.0° |
| CAC | CAB | NAA | H1 | 180.0° | 179.7° |
| CAB | CAC | CAG | H2 | 179.5° | 90.0° |
| CAB | CAC | CAG | H3 | 60.5° | 150.0° |
| CAB | CAC | CAG | H4 | 59.4° | 30.0° |
| H2 | CAG | H3 | H4 | 120.0° | 120.0° |
| H5 | CAH | H6 | H7 | 120.0° | 120.1° |
