2HU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | N2 | doub | 1.22Å | 1.22Å | |
| N2 | O3 | sing | 1.22Å | 1.23Å | |
| N2 | C4 | sing | 1.48Å | 1.40Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C12 | sing | 1.37Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | N8 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C11 | sing | 1.41Å | 1.38Å | Aromatic |
| N8 | C9 | sing | 1.37Å | 1.37Å | Aromatic |
| C9 | C10 | doub | 1.34Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.47Å | 1.42Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | N2 | O3 | 119.9° | 120.0° |
| O1 | N2 | C4 | 120.1° | 120.0° |
| O3 | N2 | C4 | 120.0° | 120.0° |
| N2 | C4 | C5 | 121.2° | 119.8° |
| N2 | C4 | C12 | 119.0° | 119.7° |
| C5 | C4 | C12 | 119.7° | 120.5° |
| C4 | C5 | C6 | 120.2° | 120.7° |
| C4 | C5 | H5 | 119.9° | 119.7° |
| C4 | C12 | C11 | 119.3° | 119.7° |
| C4 | C12 | H12 | 120.4° | 120.1° |
| C5 | C6 | C7 | 119.5° | 119.8° |
| C6 | C5 | H5 | 119.9° | 119.7° |
| C5 | C6 | H6 | 120.3° | 120.1° |
| C6 | C7 | N8 | 134.6° | 133.5° |
| C6 | C7 | C11 | 119.9° | 119.3° |
| C7 | C6 | H6 | 120.2° | 120.1° |
| N8 | C7 | C11 | 105.5° | 107.1° |
| C7 | N8 | C9 | 111.0° | 109.9° |
| C7 | N8 | HN8 | 124.5° | 125.1° |
| C7 | C11 | C10 | 109.8° | 106.1° |
| C7 | C11 | C12 | 121.4° | 120.0° |
| N8 | C9 | C10 | 108.1° | 109.9° |
| C9 | N8 | HN8 | 124.5° | 125.0° |
| N8 | C9 | H9 | 126.0° | 125.0° |
| C9 | C10 | C11 | 105.7° | 107.0° |
| C10 | C9 | H9 | 126.0° | 125.0° |
| C9 | C10 | H10 | 127.2° | 126.5° |
| C10 | C11 | C12 | 128.8° | 134.0° |
| C11 | C10 | H10 | 127.2° | 126.5° |
| C11 | C12 | H12 | 120.4° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | N2 | O3 | C4 | 179.7° | 179.7° |
| O1 | N2 | C4 | C5 | 0.4° | 0.0° |
| O1 | N2 | C4 | C12 | 179.9° | 179.7° |
| O3 | N2 | C4 | C5 | 179.3° | 179.7° |
| O3 | N2 | C4 | C12 | 0.3° | 0.6° |
| N2 | C4 | C5 | C12 | 179.6° | 179.7° |
| N2 | C4 | C5 | C6 | 179.6° | 180.0° |
| N2 | C4 | C12 | C11 | 179.7° | 179.8° |
| N2 | C4 | C5 | H5 | 0.4° | 0.0° |
| N2 | C4 | C12 | H12 | 0.3° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.0° |
| C5 | C4 | C12 | C11 | 0.1° | 0.6° |
| C4 | C5 | C6 | H6 | 179.7° | 179.9° |
| C5 | C4 | C12 | H12 | 179.9° | 179.7° |
| C12 | C4 | C5 | C6 | 0.0° | 0.3° |
| C4 | C12 | C11 | C7 | 0.0° | 0.6° |
| C4 | C12 | C11 | C10 | 179.7° | 179.8° |
| C4 | C12 | C11 | H12 | 180.0° | 179.7° |
| C12 | C4 | C5 | H5 | 180.0° | 179.7° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | N8 | 179.9° | 179.9° |
| C5 | C6 | C7 | C11 | 0.4° | 0.0° |
| C6 | C7 | N8 | C11 | 179.6° | 179.9° |
| C6 | C7 | N8 | C9 | 179.9° | 180.0° |
| C6 | C7 | C11 | C10 | 180.0° | 180.0° |
| C6 | C7 | C11 | C12 | 0.3° | 0.3° |
| C7 | C6 | C5 | H5 | 179.7° | 180.0° |
| C6 | C7 | N8 | HN8 | 0.1° | 0.0° |
| C7 | N8 | C9 | HN8 | 180.0° | 180.0° |
| C7 | N8 | C9 | C10 | 0.2° | 0.0° |
| N8 | C7 | C11 | C10 | 0.3° | 0.0° |
| N8 | C7 | C11 | C12 | 179.9° | 179.8° |
| N8 | C7 | C6 | H6 | 0.1° | 0.0° |
| C7 | N8 | C9 | H9 | 179.8° | 180.0° |
| C11 | C7 | N8 | C9 | 0.3° | 0.0° |
| C7 | C11 | C10 | C9 | 0.2° | 0.0° |
| C7 | C11 | C10 | C12 | 179.7° | 179.7° |
| C11 | C7 | C6 | H6 | 179.6° | 179.9° |
| C11 | C7 | N8 | HN8 | 179.7° | 179.9° |
| C7 | C11 | C10 | H10 | 179.8° | 180.0° |
| C7 | C11 | C12 | H12 | 180.0° | 179.7° |
| N8 | C9 | C10 | H9 | 180.0° | 180.0° |
| N8 | C9 | C10 | C11 | 0.0° | 0.0° |
| N8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 179.9° | 179.7° |
| C10 | C9 | N8 | HN8 | 179.8° | 180.0° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | H12 | 0.3° | 0.1° |
| C12 | C11 | C10 | H10 | 0.1° | 0.3° |
| H5 | C5 | C6 | H6 | 0.3° | 0.1° |
| HN8 | N8 | C9 | H9 | 0.2° | 0.0° |
| H9 | C9 | C10 | H10 | 0.0° | 0.0° |
