QU8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OXT | C | doub | 1.21Å | 1.23Å | |
| C | NA | sing | 1.35Å | 1.32Å | |
| C6 | C5 | doub | 1.38Å | 1.36Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| NA | C1 | sing | 1.40Å | 1.35Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | O7 | sing | 1.36Å | 1.33Å | |
| C4 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| O7 | C8 | sing | 1.43Å | 1.37Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C | H3 | sing | 1.08Å | 1.08Å | |
| NA | H4 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OXT | C | NA | 121.7° | 120.0° |
| OXT | C | H3 | 119.2° | 120.0° |
| C | NA | C1 | 128.9° | 120.0° |
| NA | C | H3 | 119.1° | 120.0° |
| C | NA | H4 | 115.6° | 120.0° |
| C5 | C6 | C1 | 122.5° | 120.0° |
| C6 | C5 | C4 | 120.0° | 120.0° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | H6 | 118.7° | 120.0° |
| C6 | C1 | NA | 123.4° | 120.0° |
| C6 | C1 | C2 | 116.4° | 120.0° |
| C1 | C6 | H6 | 118.7° | 120.0° |
| C5 | C4 | O7 | 117.0° | 120.0° |
| C5 | C4 | C3 | 119.7° | 120.0° |
| C4 | C5 | H5 | 120.0° | 119.9° |
| NA | C1 | C2 | 120.1° | 120.0° |
| C1 | NA | H4 | 115.5° | 120.0° |
| C1 | C2 | C3 | 122.2° | 120.0° |
| C1 | C2 | H2 | 118.9° | 120.0° |
| O7 | C4 | C3 | 123.3° | 120.0° |
| C4 | O7 | C8 | 122.8° | 117.0° |
| C4 | C3 | C2 | 119.1° | 120.1° |
| C4 | C3 | H1 | 120.4° | 119.9° |
| O7 | C8 | H7 | 109.5° | 109.5° |
| O7 | C8 | H8 | 109.5° | 109.5° |
| O7 | C8 | H9 | 109.4° | 109.4° |
| C2 | C3 | H1 | 120.4° | 120.0° |
| C3 | C2 | H2 | 118.9° | 120.1° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H7 | C8 | H9 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OXT | C | NA | H3 | 180.0° | 180.0° |
| OXT | C | NA | C1 | 17.2° | 5.2° |
| OXT | C | NA | H4 | 162.7° | 174.8° |
| C | NA | C1 | C6 | 44.1° | 146.7° |
| C | NA | C1 | H4 | 180.0° | 180.0° |
| C | NA | C1 | C2 | 137.4° | 33.3° |
| C5 | C6 | C1 | H6 | 180.0° | 179.4° |
| C6 | C5 | C4 | H5 | 180.0° | 179.7° |
| C5 | C6 | C1 | NA | 179.3° | 179.7° |
| C5 | C6 | C1 | C2 | 0.7° | 0.3° |
| C6 | C5 | C4 | O7 | 179.5° | 179.7° |
| C6 | C5 | C4 | C3 | 1.8° | 0.5° |
| C1 | C6 | C5 | C4 | 0.8° | 0.6° |
| C6 | C1 | NA | C2 | 178.5° | 180.0° |
| C6 | C1 | C2 | C3 | 1.2° | 0.0° |
| C6 | C1 | C2 | H2 | 178.9° | 179.9° |
| C6 | C1 | NA | H4 | 136.0° | 33.3° |
| C1 | C6 | C5 | H5 | 179.2° | 179.8° |
| C5 | C4 | O7 | C3 | 177.6° | 179.8° |
| C5 | C4 | O7 | C8 | 170.2° | 0.3° |
| C5 | C4 | C3 | C2 | 1.4° | 0.2° |
| C5 | C4 | C3 | H1 | 178.6° | 179.7° |
| C4 | C5 | C6 | H6 | 179.2° | 180.0° |
| NA | C1 | C2 | C3 | 179.8° | 180.0° |
| NA | C1 | C2 | H2 | 0.3° | 0.0° |
| C1 | NA | C | H3 | 162.8° | 174.8° |
| NA | C1 | C6 | H6 | 0.7° | 0.3° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | H1 | 179.9° | 180.0° |
| C2 | C1 | NA | H4 | 42.5° | 146.7° |
| C2 | C1 | C6 | H6 | 179.3° | 179.7° |
| O7 | C4 | C3 | C2 | 178.9° | 180.0° |
| O7 | C4 | C3 | H1 | 1.1° | 0.0° |
| O7 | C4 | C5 | H5 | 0.5° | 0.0° |
| C4 | O7 | C8 | H7 | 180.0° | 60.0° |
| C4 | O7 | C8 | H8 | 60.0° | 60.0° |
| C4 | O7 | C8 | H9 | 60.0° | 180.0° |
| C3 | C4 | O7 | C8 | 7.4° | 180.0° |
| C4 | C3 | C2 | H1 | 180.0° | 179.9° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | C5 | H5 | 178.2° | 179.8° |
| O7 | C8 | H7 | H8 | 120.0° | 120.0° |
| O7 | C8 | H7 | H9 | 120.0° | 120.0° |
| O7 | C8 | H8 | H9 | 120.0° | 119.9° |
| H1 | C3 | C2 | H2 | 0.1° | 0.1° |
| H3 | C | NA | H4 | 17.2° | 5.3° |
| H5 | C5 | C6 | H6 | 0.8° | 0.4° |
| H7 | C8 | H8 | H9 | 120.0° | 120.0° |
