Q63
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.44Å | |
| C1 | C2 | doub | 1.35Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| N | C3 | doub | 1.30Å | 1.32Å | Aromatic |
| O | N | sing | 1.21Å | 1.31Å | Aromatic |
| C1 | O | sing | 1.34Å | 1.32Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.49Å | |
| O1 | C4 | sing | 1.43Å | 1.34Å | |
| C4 | C5 | sing | 1.53Å | 1.60Å | |
| F | C5 | sing | 1.40Å | 1.34Å | |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C6 | O2 | doub | 1.21Å | 1.25Å | |
| O3 | C6 | sing | 1.34Å | 1.40Å | |
| C7 | O3 | sing | 1.45Å | 1.46Å | |
| C8 | C7 | sing | 1.53Å | 1.56Å | |
| C4 | H | sing | 1.09Å | 1.10Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| O1 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 134.6° | 126.7° |
| C | C1 | O | 115.4° | 126.8° |
| C1 | C | H4 | 109.5° | 109.4° |
| C1 | C | H3 | 109.4° | 109.4° |
| C1 | C | H2 | 109.4° | 109.6° |
| C1 | C2 | C3 | 103.5° | 104.0° |
| C2 | C1 | O | 109.9° | 106.4° |
| C1 | C2 | H5 | 128.3° | 128.0° |
| C2 | C3 | N | 109.0° | 106.4° |
| C2 | C3 | C4 | 120.9° | 126.8° |
| C3 | C2 | H5 | 128.3° | 128.0° |
| C3 | N | O | 108.2° | 111.6° |
| N | C3 | C4 | 129.9° | 126.8° |
| N | O | C1 | 109.4° | 111.6° |
| C3 | C4 | O1 | 112.8° | 109.5° |
| C3 | C4 | C5 | 111.4° | 109.5° |
| C3 | C4 | H | 108.0° | 109.4° |
| O1 | C4 | C5 | 107.8° | 109.5° |
| O1 | C4 | H | 110.0° | 109.5° |
| C4 | O1 | H6 | 109.5° | 114.0° |
| C4 | C5 | F | 113.3° | 109.5° |
| C4 | C5 | C6 | 112.9° | 109.4° |
| C5 | C4 | H | 106.7° | 109.5° |
| C4 | C5 | H1 | 105.1° | 109.5° |
| F | C5 | C6 | 111.1° | 109.5° |
| F | C5 | H1 | 108.2° | 109.5° |
| C5 | C6 | O2 | 128.8° | 120.0° |
| C5 | C6 | O3 | 105.2° | 120.0° |
| C6 | C5 | H1 | 105.8° | 109.5° |
| O2 | C6 | O3 | 126.0° | 120.0° |
| C6 | O3 | C7 | 124.3° | 117.0° |
| O3 | C7 | C8 | 111.5° | 109.5° |
| O3 | C7 | H7 | 109.0° | 109.5° |
| O3 | C7 | H8 | 108.9° | 109.5° |
| C8 | C7 | H7 | 109.0° | 109.5° |
| C8 | C7 | H8 | 109.0° | 109.5° |
| C7 | C8 | H10 | 109.5° | 109.5° |
| C7 | C8 | H9 | 109.4° | 109.4° |
| C7 | C8 | H11 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.4° |
| H10 | C8 | H9 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H9 | C8 | H11 | 109.5° | 109.5° |
| H4 | C | H3 | 109.5° | 109.4° |
| H4 | C | H2 | 109.5° | 109.5° |
| H3 | C | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | O | 176.6° | 180.0° |
| C | C1 | C2 | C3 | 175.1° | 180.0° |
| C | C1 | O | N | 176.3° | 180.0° |
| C1 | C | H4 | H3 | 120.0° | 119.9° |
| C1 | C | H4 | H2 | 120.0° | 120.1° |
| C1 | C | H3 | H2 | 120.0° | 120.1° |
| C | C1 | C2 | H5 | 4.9° | 0.1° |
| C1 | C2 | C3 | H5 | 180.0° | 179.9° |
| C1 | C2 | C3 | N | 1.5° | 0.0° |
| C2 | C1 | O | N | 1.0° | 0.0° |
| C1 | C2 | C3 | C4 | 174.6° | 179.9° |
| C2 | C1 | C | H4 | 176.5° | 90.1° |
| C2 | C1 | C | H3 | 63.5° | 150.0° |
| C2 | C1 | C | H2 | 56.5° | 29.9° |
| C2 | C3 | N | C4 | 175.7° | 179.9° |
| C2 | C3 | N | O | 1.0° | 0.0° |
| C3 | C2 | C1 | O | 1.5° | 0.0° |
| C2 | C3 | C4 | O1 | 113.9° | 4.9° |
| C2 | C3 | C4 | C5 | 124.7° | 124.9° |
| C2 | C3 | C4 | H | 7.9° | 115.1° |
| C3 | N | O | C1 | 0.0° | 0.0° |
| N | C3 | C4 | O1 | 70.9° | 174.9° |
| N | C3 | C4 | C5 | 50.5° | 54.9° |
| N | C3 | C4 | H | 167.3° | 65.0° |
| N | C3 | C2 | H5 | 178.5° | 180.0° |
| O | N | C3 | C4 | 174.7° | 179.9° |
| O | C1 | C | H4 | 0.0° | 89.9° |
| O | C1 | C | H3 | 120.0° | 30.0° |
| O | C1 | C | H2 | 120.0° | 150.1° |
| O | C1 | C2 | H5 | 178.5° | 179.9° |
| C3 | C4 | O1 | C5 | 123.4° | 120.0° |
| C3 | C4 | O1 | H | 120.6° | 119.9° |
| C3 | C4 | C5 | H | 117.6° | 119.9° |
| C3 | C4 | C5 | F | 17.5° | 55.0° |
| C3 | C4 | C5 | C6 | 144.8° | 175.0° |
| C3 | C4 | C5 | H1 | 100.4° | 65.0° |
| C4 | C3 | C2 | H5 | 5.4° | 0.2° |
| C3 | C4 | O1 | H6 | 121.0° | 60.1° |
| O1 | C4 | C5 | H | 118.1° | 120.1° |
| O1 | C4 | C5 | F | 106.8° | 65.0° |
| O1 | C4 | C5 | C6 | 20.5° | 55.0° |
| O1 | C4 | C5 | H1 | 135.3° | 175.0° |
| C4 | C5 | F | C6 | 128.3° | 120.0° |
| C4 | C5 | F | H1 | 116.0° | 120.0° |
| C4 | C5 | C6 | H1 | 114.4° | 120.0° |
| C4 | C5 | C6 | O2 | 80.8° | 45.0° |
| C4 | C5 | C6 | O3 | 100.5° | 135.0° |
| C5 | C4 | O1 | H6 | 2.4° | 59.9° |
| F | C5 | C6 | H1 | 117.1° | 120.0° |
| F | C5 | C6 | O2 | 47.7° | 75.0° |
| F | C5 | C6 | O3 | 131.0° | 105.0° |
| F | C5 | C4 | H | 135.1° | 175.0° |
| C5 | C6 | O2 | O3 | 178.5° | 180.0° |
| C5 | C6 | O3 | C7 | 178.4° | 180.0° |
| C6 | C5 | C4 | H | 97.6° | 65.1° |
| O2 | C6 | O3 | C7 | 2.9° | 0.0° |
| O2 | C6 | C5 | H1 | 164.9° | 165.0° |
| C6 | O3 | C7 | C8 | 178.8° | 180.0° |
| O3 | C6 | C5 | H1 | 13.8° | 15.0° |
| C6 | O3 | C7 | H7 | 60.9° | 60.0° |
| C6 | O3 | C7 | H8 | 58.5° | 60.0° |
| O3 | C7 | C8 | H7 | 120.3° | 120.0° |
| O3 | C7 | C8 | H8 | 120.3° | 120.0° |
| O3 | C7 | H7 | H8 | 119.0° | 120.0° |
| O3 | C7 | C8 | H10 | 180.0° | 180.0° |
| O3 | C7 | C8 | H9 | 60.0° | 60.0° |
| O3 | C7 | C8 | H11 | 60.0° | 60.0° |
| C8 | C7 | H7 | H8 | 119.1° | 120.0° |
| C7 | C8 | H10 | H9 | 120.0° | 119.9° |
| C7 | C8 | H10 | H11 | 120.0° | 120.0° |
| C7 | C8 | H9 | H11 | 120.0° | 120.0° |
| H | C4 | C5 | H1 | 17.2° | 54.9° |
| H | C4 | O1 | H6 | 118.4° | 180.0° |
| H7 | C7 | C8 | H10 | 59.7° | 60.0° |
| H7 | C7 | C8 | H9 | 179.7° | 60.0° |
| H7 | C7 | C8 | H11 | 60.3° | 179.9° |
| H8 | C7 | C8 | H10 | 59.7° | 60.0° |
| H8 | C7 | C8 | H9 | 60.3° | 179.9° |
| H8 | C7 | C8 | H11 | 179.7° | 60.0° |
| H10 | C8 | H9 | H11 | 120.0° | 120.0° |
| H4 | C | H3 | H2 | 120.0° | 120.0° |
