Q6C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C1 | O | sing | 1.45Å | 1.38Å | |
| O | C2 | sing | 1.34Å | 1.35Å | |
| O1 | C2 | doub | 1.21Å | 1.20Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| F | C3 | sing | 1.40Å | 1.36Å | |
| C3 | C4 | sing | 1.53Å | 1.56Å | |
| O2 | C4 | sing | 1.43Å | 1.34Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.37Å | Aromatic |
| C7 | CL | sing | 1.74Å | 1.70Å | |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.42Å | Aromatic |
| N | C9 | doub | 1.32Å | 1.36Å | Aromatic |
| C5 | N | sing | 1.32Å | 1.36Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| O2 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | O | 108.7° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H4 | 109.5° | 109.4° |
| C1 | C | H2 | 109.5° | 109.5° |
| C | C1 | H6 | 109.6° | 109.4° |
| C | C1 | H5 | 109.7° | 109.4° |
| C1 | O | C2 | 122.3° | 117.0° |
| O | C1 | H6 | 109.7° | 109.5° |
| O | C1 | H5 | 109.7° | 109.5° |
| O | C2 | O1 | 120.6° | 120.0° |
| O | C2 | C3 | 112.3° | 120.0° |
| O1 | C2 | C3 | 127.1° | 120.0° |
| C2 | C3 | F | 106.8° | 109.4° |
| C2 | C3 | C4 | 108.1° | 109.5° |
| C2 | C3 | H | 108.6° | 109.5° |
| F | C3 | C4 | 114.4° | 109.5° |
| F | C3 | H | 110.8° | 109.5° |
| C3 | C4 | O2 | 110.4° | 109.5° |
| C3 | C4 | C5 | 110.1° | 109.5° |
| C3 | C4 | H1 | 106.8° | 109.5° |
| C4 | C3 | H | 108.0° | 109.5° |
| O2 | C4 | C5 | 112.1° | 109.5° |
| O2 | C4 | H1 | 109.8° | 109.4° |
| C4 | O2 | H7 | 109.5° | 113.9° |
| C4 | C5 | C6 | 117.2° | 119.6° |
| C4 | C5 | N | 118.5° | 119.6° |
| C5 | C4 | H1 | 107.4° | 109.5° |
| C5 | C6 | C7 | 117.5° | 119.1° |
| C6 | C5 | N | 124.2° | 120.8° |
| C5 | C6 | H8 | 121.3° | 120.5° |
| C6 | C7 | CL | 116.0° | 120.8° |
| C6 | C7 | C8 | 122.4° | 118.4° |
| C7 | C6 | H8 | 121.3° | 120.4° |
| CL | C7 | C8 | 121.6° | 120.8° |
| C7 | C8 | C9 | 115.6° | 119.2° |
| C7 | C8 | H9 | 122.2° | 120.4° |
| C8 | C9 | N | 123.7° | 120.8° |
| C9 | C8 | H9 | 122.2° | 120.4° |
| C8 | C9 | H10 | 118.1° | 119.6° |
| C9 | N | C5 | 116.6° | 121.7° |
| N | C9 | H10 | 118.2° | 119.6° |
| H3 | C | H4 | 109.5° | 109.5° |
| H3 | C | H2 | 109.4° | 109.5° |
| H4 | C | H2 | 109.5° | 109.5° |
| H6 | C1 | H5 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O | H6 | 119.9° | 120.0° |
| C | C1 | O | H5 | 119.9° | 120.0° |
| C | C1 | O | C2 | 164.8° | 180.0° |
| C1 | C | H3 | H4 | 120.0° | 119.9° |
| C1 | C | H3 | H2 | 120.0° | 120.0° |
| C1 | C | H4 | H2 | 120.0° | 119.9° |
| C | C1 | H6 | H5 | 120.4° | 119.9° |
| C1 | O | C2 | O1 | 43.0° | 0.0° |
| C1 | O | C2 | C3 | 140.3° | 180.0° |
| O | C1 | C | H3 | 180.0° | 180.0° |
| O | C1 | C | H4 | 60.0° | 60.0° |
| O | C1 | C | H2 | 60.0° | 60.0° |
| O | C1 | H6 | H5 | 120.4° | 120.0° |
| O | C2 | O1 | C3 | 176.2° | 180.0° |
| O | C2 | C3 | F | 105.1° | 105.0° |
| O | C2 | C3 | C4 | 131.4° | 135.0° |
| C2 | O | C1 | H6 | 75.3° | 60.0° |
| C2 | O | C1 | H5 | 44.9° | 60.0° |
| O | C2 | C3 | H | 14.4° | 15.0° |
| O1 | C2 | C3 | F | 71.4° | 75.0° |
| O1 | C2 | C3 | C4 | 52.1° | 45.0° |
| O1 | C2 | C3 | H | 169.1° | 165.0° |
| C2 | C3 | F | C4 | 119.5° | 120.0° |
| C2 | C3 | F | H | 118.1° | 120.0° |
| C2 | C3 | C4 | H | 117.3° | 120.0° |
| C2 | C3 | C4 | O2 | 25.7° | 55.0° |
| C2 | C3 | C4 | C5 | 150.0° | 175.0° |
| C2 | C3 | C4 | H1 | 93.6° | 65.0° |
| F | C3 | C4 | H | 123.9° | 120.0° |
| F | C3 | C4 | O2 | 93.1° | 65.0° |
| F | C3 | C4 | C5 | 31.2° | 55.0° |
| F | C3 | C4 | H1 | 147.6° | 175.0° |
| C3 | C4 | O2 | C5 | 123.2° | 120.0° |
| C3 | C4 | O2 | H1 | 117.5° | 120.0° |
| C3 | C4 | C5 | H1 | 116.0° | 120.0° |
| C3 | C4 | C5 | C6 | 104.9° | 125.0° |
| C3 | C4 | C5 | N | 71.4° | 55.3° |
| C3 | C4 | O2 | H7 | 7.6° | 60.0° |
| O2 | C4 | C5 | H1 | 120.7° | 120.0° |
| O2 | C4 | C5 | C6 | 131.8° | 5.0° |
| O2 | C4 | C5 | N | 51.9° | 175.3° |
| O2 | C4 | C3 | H | 143.0° | 175.0° |
| C4 | C5 | C6 | N | 176.1° | 179.7° |
| C4 | C5 | C6 | C7 | 173.1° | 180.0° |
| C4 | C5 | N | C9 | 174.0° | 179.7° |
| C4 | C5 | C6 | H8 | 6.9° | 0.1° |
| C5 | C4 | C3 | H | 92.7° | 65.0° |
| C5 | C4 | O2 | H7 | 130.8° | 60.0° |
| C5 | C6 | C7 | H8 | 180.0° | 179.9° |
| C5 | C6 | C7 | CL | 175.5° | 180.0° |
| C5 | C6 | C7 | C8 | 2.0° | 0.1° |
| C6 | C5 | N | C9 | 2.0° | 0.5° |
| C6 | C5 | C4 | H1 | 11.1° | 115.0° |
| C6 | C7 | CL | C8 | 177.6° | 179.9° |
| C6 | C7 | C8 | C9 | 0.3° | 0.1° |
| C7 | C6 | C5 | N | 3.0° | 0.3° |
| C6 | C7 | C8 | H9 | 179.7° | 180.0° |
| CL | C7 | C8 | C9 | 177.1° | 180.0° |
| CL | C7 | C6 | H8 | 4.5° | 0.1° |
| CL | C7 | C8 | H9 | 2.9° | 0.1° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C7 | C8 | C9 | N | 0.7° | 0.3° |
| C8 | C7 | C6 | H8 | 178.0° | 180.0° |
| C7 | C8 | C9 | H10 | 179.3° | 179.8° |
| C8 | C9 | N | H10 | 180.0° | 179.5° |
| C8 | C9 | N | C5 | 0.1° | 0.5° |
| N | C9 | C8 | H9 | 179.3° | 179.8° |
| N | C5 | C4 | H1 | 172.6° | 64.7° |
| N | C5 | C6 | H8 | 177.0° | 179.8° |
| C5 | N | C9 | H10 | 179.9° | 180.0° |
| H1 | C4 | C3 | H | 23.7° | 55.0° |
| H1 | C4 | O2 | H7 | 109.9° | 180.0° |
| H9 | C8 | C9 | H10 | 0.7° | 0.2° |
| H3 | C | H4 | H2 | 119.9° | 120.1° |
| H3 | C | C1 | H6 | 60.1° | 59.9° |
| H3 | C | C1 | H5 | 60.1° | 60.0° |
| H4 | C | C1 | H6 | 59.9° | 60.0° |
| H4 | C | C1 | H5 | 179.9° | 180.0° |
| H2 | C | C1 | H6 | 179.9° | 180.0° |
| H2 | C | C1 | H5 | 59.9° | 60.1° |
