UQS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | F | sing | 1.35Å | 1.35Å | |
| C | C1 | sing | 1.38Å | 1.44Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| N | C6 | sing | 1.47Å | 1.46Å | |
| C7 | N | sing | 1.41Å | 1.39Å | |
| C7 | C8 | sing | 1.40Å | 1.44Å | Aromatic |
| C8 | N1 | doub | 1.31Å | 1.35Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.38Å | Aromatic |
| N2 | C9 | sing | 1.36Å | 1.40Å | Aromatic |
| C9 | C7 | doub | 1.36Å | 1.41Å | Aromatic |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C1 | H | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C | C1 | 121.8° | 120.1° |
| F | C | C5 | 118.1° | 120.0° |
| C | C1 | C2 | 118.5° | 120.0° |
| C1 | C | C5 | 120.1° | 119.9° |
| C | C1 | H | 120.8° | 120.0° |
| C1 | C2 | C3 | 120.8° | 120.0° |
| C2 | C1 | H | 120.8° | 120.0° |
| C1 | C2 | H1 | 119.6° | 120.0° |
| C2 | C3 | C4 | 120.8° | 120.1° |
| C3 | C2 | H1 | 119.6° | 120.0° |
| C2 | C3 | H2 | 119.6° | 119.9° |
| C3 | C4 | C5 | 121.1° | 120.0° |
| C3 | C4 | H3 | 119.5° | 120.0° |
| C4 | C3 | H2 | 119.6° | 120.0° |
| C4 | C5 | C | 118.7° | 120.0° |
| C4 | C5 | C6 | 123.2° | 120.0° |
| C5 | C4 | H3 | 119.4° | 120.0° |
| C | C5 | C6 | 118.0° | 120.0° |
| C5 | C6 | N | 115.1° | 109.5° |
| C5 | C6 | H4 | 108.1° | 109.5° |
| C5 | C6 | H5 | 108.1° | 109.5° |
| C6 | N | C7 | 114.9° | 120.0° |
| N | C6 | H4 | 108.0° | 109.4° |
| N | C6 | H5 | 108.1° | 109.5° |
| C6 | N | H6 | 108.1° | 120.0° |
| N | C7 | C8 | 127.9° | 126.0° |
| N | C7 | C9 | 125.3° | 126.1° |
| C7 | N | H6 | 108.1° | 120.0° |
| C7 | C8 | N1 | 109.9° | 108.3° |
| C8 | C7 | C9 | 106.8° | 107.9° |
| C7 | C8 | H7 | 125.1° | 125.8° |
| C8 | N1 | N2 | 106.3° | 108.4° |
| N1 | C8 | H7 | 125.0° | 125.9° |
| N1 | N2 | C9 | 112.3° | 107.9° |
| N1 | N2 | H8 | 123.8° | 126.1° |
| N2 | C9 | C7 | 104.7° | 107.5° |
| N2 | C9 | H9 | 127.6° | 126.3° |
| C9 | N2 | H8 | 123.8° | 126.0° |
| C7 | C9 | H9 | 127.7° | 126.2° |
| H4 | C6 | H5 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C | C1 | C5 | 179.9° | 180.0° |
| F | C | C1 | C2 | 179.6° | 180.0° |
| F | C | C5 | C4 | 180.0° | 180.0° |
| F | C | C5 | C6 | 0.2° | 0.0° |
| F | C | C1 | H | 0.4° | 0.1° |
| C | C1 | C2 | H | 180.0° | 179.9° |
| C | C1 | C2 | C3 | 0.9° | 0.3° |
| C1 | C | C5 | C4 | 0.1° | 0.0° |
| C1 | C | C5 | C6 | 180.0° | 180.0° |
| C | C1 | C2 | H1 | 179.1° | 180.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 1.2° | 0.5° |
| C2 | C1 | C | C5 | 0.3° | 0.1° |
| C1 | C2 | C3 | H2 | 178.7° | 179.9° |
| C2 | C3 | C4 | H2 | 180.0° | 179.6° |
| C2 | C3 | C4 | C5 | 0.9° | 0.5° |
| C2 | C3 | C4 | H3 | 179.1° | 179.7° |
| C3 | C2 | C1 | H | 179.1° | 179.8° |
| C3 | C4 | C5 | H3 | 180.0° | 179.8° |
| C3 | C4 | C5 | C | 0.2° | 0.2° |
| C3 | C4 | C5 | C6 | 179.7° | 179.8° |
| C4 | C3 | C2 | H1 | 178.7° | 179.8° |
| C4 | C5 | C | C6 | 179.9° | 180.0° |
| C4 | C5 | C6 | N | 71.5° | 105.0° |
| C4 | C5 | C6 | H4 | 167.6° | 135.0° |
| C4 | C5 | C6 | H5 | 49.3° | 15.0° |
| C5 | C4 | C3 | H2 | 179.1° | 180.0° |
| C | C5 | C6 | N | 108.3° | 75.0° |
| C | C5 | C4 | H3 | 179.8° | 180.0° |
| C | C5 | C6 | H4 | 12.5° | 44.9° |
| C | C5 | C6 | H5 | 130.8° | 165.0° |
| C5 | C | C1 | H | 179.7° | 180.0° |
| C5 | C6 | N | H4 | 120.8° | 120.0° |
| C5 | C6 | N | H5 | 120.8° | 120.0° |
| C5 | C6 | N | C7 | 65.7° | 180.0° |
| C6 | C5 | C4 | H3 | 0.3° | 0.0° |
| C5 | C6 | H4 | H5 | 117.5° | 120.1° |
| C5 | C6 | N | H6 | 55.1° | 0.0° |
| C6 | N | C7 | H6 | 120.8° | 179.9° |
| C6 | N | C7 | C8 | 109.5° | 0.0° |
| C6 | N | C7 | C9 | 69.2° | 179.9° |
| N | C6 | H4 | H5 | 117.4° | 120.0° |
| N | C7 | C8 | C9 | 178.9° | 180.0° |
| N | C7 | C8 | N1 | 179.0° | 180.0° |
| N | C7 | C9 | N2 | 178.7° | 180.0° |
| C7 | N | C6 | H4 | 173.5° | 60.0° |
| C7 | N | C6 | H5 | 55.2° | 59.9° |
| N | C7 | C8 | H7 | 1.0° | 0.1° |
| N | C7 | C9 | H9 | 1.2° | 0.0° |
| C7 | C8 | N1 | H7 | 180.0° | 179.9° |
| C7 | C8 | N1 | N2 | 0.4° | 0.0° |
| C8 | C7 | C9 | N2 | 0.2° | 0.0° |
| C8 | C7 | N | H6 | 11.3° | 180.0° |
| C8 | C7 | C9 | H9 | 179.9° | 180.0° |
| C8 | N1 | N2 | C9 | 0.5° | 0.0° |
| N1 | C8 | C7 | C9 | 0.1° | 0.1° |
| C8 | N1 | N2 | H8 | 179.5° | 180.0° |
| N1 | N2 | C9 | H8 | 180.0° | 180.0° |
| N1 | N2 | C9 | C7 | 0.4° | 0.0° |
| N2 | N1 | C8 | H7 | 179.6° | 180.0° |
| N1 | N2 | C9 | H9 | 179.6° | 180.0° |
| N2 | C9 | C7 | H9 | 180.0° | 180.0° |
| C9 | C7 | C8 | H7 | 179.9° | 180.0° |
| C9 | C7 | N | H6 | 170.0° | 0.0° |
| C7 | C9 | N2 | H8 | 179.5° | 180.0° |
| H3 | C4 | C3 | H2 | 0.9° | 0.2° |
| H4 | C6 | N | H6 | 65.7° | 120.0° |
| H5 | C6 | N | H6 | 176.0° | 120.0° |
| H | C1 | C2 | H1 | 0.9° | 0.0° |
| H1 | C2 | C3 | H2 | 1.3° | 0.2° |
| H9 | C9 | N2 | H8 | 0.4° | 0.0° |
