HQU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C9 | sing | 1.33Å | 1.33Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C2 | C | sing | 1.48Å | 1.40Å | |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | O3 | sing | 1.36Å | 1.39Å | |
| C4 | C10 | sing | 1.41Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.36Å | 1.40Å | Aromatic |
| C5 | C10 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.36Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.41Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.42Å | 1.41Å | Aromatic |
| C | O1 | doub | 1.21Å | 1.23Å | |
| C | O2 | sing | 1.35Å | 1.31Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.98Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C9 | 122.2° | 121.6° |
| N1 | C2 | C3 | 118.7° | 121.4° |
| N1 | C2 | C | 116.1° | 119.3° |
| N1 | C9 | C8 | 115.8° | 120.9° |
| N1 | C9 | C10 | 120.2° | 120.2° |
| C3 | C2 | C | 125.2° | 119.3° |
| C2 | C3 | C4 | 120.8° | 119.6° |
| C2 | C3 | O3 | 119.8° | 120.2° |
| C2 | C | O1 | 117.5° | 120.0° |
| C2 | C | O2 | 116.4° | 119.9° |
| C4 | C3 | O3 | 119.4° | 120.2° |
| C3 | C4 | C10 | 119.3° | 118.1° |
| C3 | C4 | H4 | 119.3° | 121.0° |
| C3 | O3 | HO3 | 109.1° | 106.8° |
| C10 | C4 | H4 | 121.4° | 120.9° |
| C4 | C10 | C5 | 124.8° | 121.2° |
| C4 | C10 | C9 | 118.9° | 119.2° |
| C6 | C5 | C10 | 120.8° | 119.7° |
| C6 | C5 | H5 | 119.5° | 120.1° |
| C5 | C6 | C7 | 120.7° | 120.9° |
| C5 | C6 | H6 | 119.6° | 119.6° |
| C10 | C5 | H5 | 119.7° | 120.2° |
| C5 | C10 | C9 | 116.3° | 119.6° |
| C7 | C6 | H6 | 119.7° | 119.6° |
| C6 | C7 | C8 | 119.9° | 121.1° |
| C6 | C7 | H7 | 120.3° | 119.4° |
| C8 | C7 | H7 | 119.8° | 119.5° |
| C7 | C8 | C9 | 118.2° | 119.8° |
| C7 | C8 | H8 | 120.9° | 120.1° |
| C9 | C8 | H8 | 120.9° | 120.1° |
| C8 | C9 | C10 | 124.1° | 118.9° |
| O1 | C | O2 | 126.1° | 120.0° |
| C | O2 | HO2 | 116.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | C | 179.3° | 179.7° |
| N1 | C2 | C3 | C4 | 0.2° | 0.5° |
| N1 | C2 | C3 | O3 | 179.8° | 180.0° |
| C2 | N1 | C9 | C8 | 179.7° | 179.9° |
| C2 | N1 | C9 | C10 | 0.2° | 0.0° |
| N1 | C2 | C | O1 | 179.3° | 180.0° |
| N1 | C2 | C | O2 | 0.3° | 0.0° |
| C9 | N1 | C2 | C3 | 0.3° | 0.2° |
| C9 | N1 | C2 | C | 179.1° | 180.0° |
| N1 | C9 | C10 | C4 | 0.2° | 0.0° |
| N1 | C9 | C10 | C5 | 180.0° | 180.0° |
| N1 | C9 | C8 | C7 | 179.8° | 180.0° |
| N1 | C9 | C8 | C10 | 179.4° | 179.9° |
| N1 | C9 | C8 | H8 | 0.1° | 0.0° |
| C2 | C3 | C4 | O3 | 179.5° | 179.5° |
| C2 | C3 | C4 | C10 | 0.2° | 0.5° |
| C2 | C3 | C4 | H4 | 180.0° | 179.6° |
| C3 | C2 | C | O1 | 1.3° | 0.3° |
| C3 | C2 | C | O2 | 179.0° | 179.7° |
| C2 | C3 | O3 | HO3 | 5.3° | 90.5° |
| C | C2 | C3 | C4 | 179.1° | 179.8° |
| C | C2 | C3 | O3 | 0.5° | 0.2° |
| C2 | C | O1 | O2 | 179.6° | 180.0° |
| C2 | C | O2 | HO2 | 180.0° | 180.0° |
| C3 | C4 | C10 | H4 | 179.8° | 179.9° |
| C3 | C4 | C10 | C5 | 180.0° | 179.7° |
| C3 | C4 | C10 | C9 | 0.2° | 0.3° |
| C4 | C3 | O3 | HO3 | 174.3° | 89.9° |
| O3 | C3 | C4 | C10 | 179.7° | 180.0° |
| O3 | C3 | C4 | H4 | 0.5° | 0.1° |
| C4 | C10 | C5 | C6 | 179.8° | 180.0° |
| C4 | C10 | C5 | C9 | 179.8° | 180.0° |
| C4 | C10 | C5 | H5 | 0.2° | 0.1° |
| C4 | C10 | C9 | C8 | 179.6° | 180.0° |
| H4 | C4 | C10 | C5 | 0.3° | 0.1° |
| H4 | C4 | C10 | C9 | 179.9° | 179.9° |
| C6 | C5 | C10 | H5 | 180.0° | 179.8° |
| C5 | C6 | C7 | H6 | 179.7° | 179.9° |
| C5 | C6 | C7 | C8 | 0.1° | 0.2° |
| C5 | C6 | C7 | H7 | 179.8° | 180.0° |
| C6 | C5 | C10 | C9 | 0.4° | 0.0° |
| C10 | C5 | C6 | C7 | 0.1° | 0.1° |
| C10 | C5 | C6 | H6 | 179.8° | 180.0° |
| C5 | C10 | C9 | C8 | 0.6° | 0.1° |
| H5 | C5 | C6 | C7 | 179.9° | 180.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.2° |
| H5 | C5 | C10 | C9 | 179.6° | 179.9° |
| C6 | C7 | C8 | H7 | 179.9° | 179.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.1° |
| C6 | C7 | C8 | H8 | 179.7° | 179.9° |
| H6 | C6 | C7 | C8 | 179.6° | 180.0° |
| H6 | C6 | C7 | H7 | 0.5° | 0.1° |
| C7 | C8 | C9 | H8 | 179.8° | 180.0° |
| C7 | C8 | C9 | C10 | 0.4° | 0.0° |
| H7 | C7 | C8 | C9 | 179.9° | 180.0° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
| H8 | C8 | C9 | C10 | 179.4° | 180.0° |
| O1 | C | O2 | HO2 | 0.4° | 0.1° |
