A1IHU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAF | CAE | doub | 1.31Å | 1.34Å | Aromatic |
| NAF | NAB | sing | 1.40Å | 1.43Å | Aromatic |
| CAE | CAD | sing | 1.40Å | 1.35Å | Aromatic |
| CAA | NAB | sing | 1.47Å | 1.45Å | |
| NAB | CAC | sing | 1.36Å | 1.39Å | Aromatic |
| CAD | CAC | doub | 1.36Å | 1.35Å | Aromatic |
| CAD | BRAG | sing | 1.89Å | 1.93Å | |
| CAC | NAH | sing | 1.39Å | 1.37Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAE | H4 | sing | 1.08Å | 1.08Å | |
| NAH | H5 | sing | 0.97Å | 1.00Å | |
| NAH | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAE | NAF | NAB | 105.3° | 108.4° |
| NAF | CAE | CAD | 107.8° | 108.5° |
| NAF | CAE | H4 | 126.1° | 125.8° |
| NAF | NAB | CAA | 119.2° | 126.1° |
| NAF | NAB | CAC | 110.3° | 107.8° |
| CAE | CAD | CAC | 114.2° | 107.8° |
| CAE | CAD | BRAG | 119.1° | 126.1° |
| CAD | CAE | H4 | 126.1° | 125.8° |
| CAA | NAB | CAC | 130.4° | 126.1° |
| NAB | CAA | H1 | 109.5° | 109.5° |
| NAB | CAA | H2 | 109.5° | 109.5° |
| NAB | CAA | H3 | 109.5° | 109.5° |
| NAB | CAC | CAD | 102.3° | 107.5° |
| NAB | CAC | NAH | 125.1° | 126.2° |
| CAC | CAD | BRAG | 126.7° | 126.1° |
| CAD | CAC | NAH | 132.6° | 126.3° |
| CAC | NAH | H5 | 109.5° | 120.0° |
| CAC | NAH | H6 | 109.5° | 120.0° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.4° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H5 | NAH | H6 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAF | CAE | CAD | H4 | 180.0° | 180.0° |
| CAE | NAF | NAB | CAA | 178.6° | 179.9° |
| CAE | NAF | NAB | CAC | 3.9° | 0.3° |
| NAF | CAE | CAD | CAC | 1.3° | 0.2° |
| NAF | CAE | CAD | BRAG | 179.7° | 179.9° |
| NAB | NAF | CAE | CAD | 3.1° | 0.0° |
| NAF | NAB | CAA | CAC | 176.8° | 179.7° |
| NAF | NAB | CAC | CAD | 3.1° | 0.5° |
| NAF | NAB | CAC | NAH | 178.3° | 179.7° |
| NAF | NAB | CAA | H1 | 0.0° | 89.7° |
| NAF | NAB | CAA | H2 | 120.0° | 30.3° |
| NAF | NAB | CAA | H3 | 120.0° | 150.3° |
| NAB | NAF | CAE | H4 | 177.0° | 180.0° |
| CAE | CAD | CAC | NAB | 1.2° | 0.4° |
| CAE | CAD | CAC | BRAG | 178.3° | 179.7° |
| CAE | CAD | CAC | NAH | 179.6° | 179.7° |
| CAA | NAB | CAC | CAD | 179.9° | 179.8° |
| CAA | NAB | CAC | NAH | 1.3° | 0.1° |
| NAB | CAA | H1 | H2 | 120.0° | 120.0° |
| NAB | CAA | H1 | H3 | 120.0° | 120.0° |
| NAB | CAA | H2 | H3 | 120.0° | 120.0° |
| NAB | CAC | CAD | NAH | 178.4° | 179.8° |
| NAB | CAC | CAD | BRAG | 177.1° | 179.9° |
| CAC | NAB | CAA | H1 | 176.8° | 90.0° |
| CAC | NAB | CAA | H2 | 63.2° | 150.0° |
| CAC | NAB | CAA | H3 | 56.8° | 30.0° |
| NAB | CAC | NAH | H5 | 180.0° | 0.0° |
| NAB | CAC | NAH | H6 | 60.0° | 179.9° |
| CAC | CAD | CAE | H4 | 178.7° | 179.7° |
| CAD | CAC | NAH | H5 | 1.9° | 179.8° |
| CAD | CAC | NAH | H6 | 121.9° | 0.1° |
| BRAG | CAD | CAC | NAH | 1.4° | 0.0° |
| BRAG | CAD | CAE | H4 | 0.3° | 0.0° |
| CAC | NAH | H5 | H6 | 120.0° | 179.9° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
