Q49
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.47Å | |
| N | C1 | sing | 1.47Å | 1.48Å | |
| C1 | C2 | sing | 1.54Å | 1.55Å | |
| C2 | C3 | sing | 1.55Å | 1.55Å | |
| O | C3 | sing | 1.43Å | 1.42Å | |
| C4 | O | sing | 1.36Å | 1.37Å | |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| F | C8 | sing | 1.35Å | 1.33Å | |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C10 | sing | 1.51Å | 1.53Å | |
| N | C10 | sing | 1.34Å | 1.40Å | |
| C10 | O1 | doub | 1.21Å | 1.20Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 120.9° | 124.4° |
| C | N | C10 | 124.1° | 124.3° |
| N | C | H1 | 109.5° | 109.4° |
| N | C | H | 109.5° | 109.5° |
| N | C | H2 | 109.5° | 109.4° |
| N | C1 | C2 | 105.7° | 105.4° |
| C1 | N | C10 | 113.1° | 111.3° |
| N | C1 | H3 | 110.4° | 110.2° |
| N | C1 | H4 | 110.4° | 110.2° |
| C1 | C2 | C3 | 105.8° | 101.7° |
| C2 | C1 | H3 | 110.4° | 110.3° |
| C2 | C1 | H4 | 110.4° | 110.2° |
| C1 | C2 | H5 | 110.4° | 111.0° |
| C1 | C2 | H6 | 110.4° | 111.0° |
| C2 | C3 | O | 110.0° | 110.5° |
| C2 | C3 | C10 | 106.1° | 104.1° |
| C3 | C2 | H5 | 110.4° | 111.2° |
| C3 | C2 | H6 | 110.4° | 110.8° |
| C2 | C3 | H7 | 111.9° | 110.5° |
| C3 | O | C4 | 118.0° | 117.0° |
| O | C3 | C10 | 101.7° | 110.3° |
| O | C3 | H7 | 114.1° | 110.4° |
| O | C4 | C5 | 115.8° | 120.0° |
| O | C4 | C9 | 121.2° | 120.1° |
| C4 | C5 | C6 | 118.1° | 120.0° |
| C5 | C4 | C9 | 123.0° | 119.9° |
| C4 | C5 | H8 | 120.9° | 120.0° |
| C5 | C6 | C7 | 120.5° | 120.0° |
| C6 | C5 | H8 | 121.0° | 120.0° |
| C5 | C6 | H9 | 119.7° | 120.0° |
| C6 | C7 | C8 | 119.0° | 120.1° |
| C7 | C6 | H9 | 119.8° | 120.0° |
| C6 | C7 | H10 | 120.5° | 119.9° |
| C7 | C8 | F | 120.6° | 120.1° |
| C7 | C8 | C9 | 122.5° | 120.0° |
| C8 | C7 | H10 | 120.5° | 120.0° |
| F | C8 | C9 | 116.8° | 119.9° |
| C8 | C9 | C4 | 116.9° | 119.9° |
| C8 | C9 | H11 | 121.6° | 120.0° |
| C4 | C9 | H11 | 121.6° | 120.0° |
| C3 | C10 | N | 108.9° | 110.1° |
| C3 | C10 | O1 | 125.3° | 124.9° |
| C10 | C3 | H7 | 112.3° | 110.9° |
| N | C10 | O1 | 125.8° | 125.0° |
| H1 | C | H | 109.5° | 109.5° |
| H1 | C | H2 | 109.4° | 109.5° |
| H | C | H2 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 110.4° |
| H5 | C2 | H6 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | C10 | 164.7° | 180.0° |
| C | N | C1 | C2 | 167.1° | 163.0° |
| C | N | C10 | C3 | 162.4° | 179.9° |
| C | N | C10 | O1 | 18.9° | 0.5° |
| N | C | H1 | H | 120.0° | 120.0° |
| N | C | H1 | H2 | 120.0° | 119.9° |
| N | C | H | H2 | 120.0° | 120.0° |
| C | N | C1 | H3 | 73.5° | 44.0° |
| C | N | C1 | H4 | 47.7° | 78.0° |
| N | C1 | C2 | H3 | 119.4° | 118.9° |
| N | C1 | C2 | H4 | 119.4° | 118.9° |
| N | C1 | C2 | C3 | 5.4° | 25.6° |
| C1 | N | C10 | C3 | 1.7° | 0.1° |
| C1 | N | C10 | O1 | 177.0° | 179.5° |
| C1 | N | C | H1 | 180.0° | 90.0° |
| C1 | N | C | H | 60.0° | 150.0° |
| C1 | N | C | H2 | 60.0° | 29.9° |
| N | C1 | H3 | H4 | 121.8° | 122.0° |
| N | C1 | C2 | H5 | 114.0° | 92.7° |
| N | C1 | C2 | H6 | 124.9° | 143.6° |
| C1 | C2 | C3 | H5 | 119.4° | 118.2° |
| C1 | C2 | C3 | H6 | 119.4° | 118.0° |
| C1 | C2 | C3 | O | 115.6° | 143.5° |
| C1 | C2 | C3 | C10 | 6.4° | 25.1° |
| C2 | C1 | N | C10 | 2.4° | 17.0° |
| C2 | C1 | H3 | H4 | 121.7° | 122.0° |
| C1 | C2 | H5 | H6 | 121.7° | 123.8° |
| C1 | C2 | C3 | H7 | 116.4° | 94.0° |
| C2 | C3 | O | C10 | 112.1° | 114.5° |
| C2 | C3 | O | H7 | 126.8° | 122.5° |
| C2 | C3 | O | C4 | 95.9° | 155.6° |
| C2 | C3 | C10 | H7 | 122.6° | 118.8° |
| C2 | C3 | C10 | N | 5.1° | 16.6° |
| C2 | C3 | C10 | O1 | 173.6° | 163.7° |
| C3 | C2 | C1 | H3 | 124.9° | 144.6° |
| C3 | C2 | C1 | H4 | 114.0° | 93.3° |
| C3 | C2 | H5 | H6 | 121.7° | 123.8° |
| C3 | O | C4 | C5 | 160.2° | 174.4° |
| C3 | O | C4 | C9 | 20.4° | 5.9° |
| O | C3 | C10 | H7 | 122.3° | 122.6° |
| O | C3 | C10 | N | 120.2° | 135.2° |
| O | C3 | C10 | O1 | 58.5° | 45.2° |
| O | C3 | C2 | H5 | 3.8° | 25.3° |
| O | C3 | C2 | H6 | 124.9° | 98.5° |
| O | C4 | C5 | C9 | 179.4° | 179.7° |
| O | C4 | C5 | C6 | 179.8° | 180.0° |
| O | C4 | C9 | C8 | 179.4° | 179.8° |
| C4 | O | C3 | C10 | 152.0° | 89.8° |
| O | C4 | C5 | H8 | 0.2° | 0.0° |
| C4 | O | C3 | H7 | 30.9° | 33.1° |
| O | C4 | C9 | H11 | 0.6° | 0.3° |
| C4 | C5 | C6 | H8 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C5 | C4 | C9 | C8 | 0.0° | 0.5° |
| C4 | C5 | C6 | H9 | 180.0° | 180.0° |
| C5 | C4 | C9 | H11 | 180.0° | 180.0° |
| C5 | C6 | C7 | H9 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.6° | 0.0° |
| C6 | C5 | C4 | C9 | 0.4° | 0.3° |
| C5 | C6 | C7 | H10 | 179.3° | 180.0° |
| C6 | C7 | C8 | H10 | 180.0° | 179.9° |
| C6 | C7 | C8 | F | 175.6° | 179.9° |
| C6 | C7 | C8 | C9 | 1.1° | 0.2° |
| C7 | C6 | C5 | H8 | 180.0° | 180.0° |
| C7 | C8 | F | C9 | 176.8° | 179.8° |
| C7 | C8 | C9 | C4 | 0.7° | 0.5° |
| C8 | C7 | C6 | H9 | 179.3° | 180.0° |
| C7 | C8 | C9 | H11 | 179.3° | 180.0° |
| F | C8 | C9 | C4 | 176.0° | 179.8° |
| F | C8 | C7 | H10 | 4.4° | 0.0° |
| F | C8 | C9 | H11 | 4.0° | 0.3° |
| C8 | C9 | C4 | H11 | 180.0° | 179.5° |
| C9 | C8 | C7 | H10 | 178.9° | 179.7° |
| C9 | C4 | C5 | H8 | 179.6° | 179.7° |
| C3 | C10 | N | O1 | 178.7° | 179.7° |
| C10 | C3 | C2 | H5 | 113.0° | 93.0° |
| C10 | C3 | C2 | H6 | 125.8° | 143.2° |
| C10 | N | C | H1 | 17.1° | 90.0° |
| C10 | N | C | H | 102.9° | 30.0° |
| C10 | N | C | H2 | 137.1° | 150.0° |
| C10 | N | C1 | H3 | 121.8° | 136.0° |
| C10 | N | C1 | H4 | 117.0° | 102.0° |
| N | C10 | C3 | H7 | 117.5° | 102.2° |
| O1 | C10 | C3 | H7 | 63.8° | 77.5° |
| H8 | C5 | C6 | H9 | 0.0° | 0.0° |
| H9 | C6 | C7 | H10 | 0.7° | 0.0° |
| H1 | C | H | H2 | 120.0° | 120.1° |
| H3 | C1 | C2 | H5 | 5.4° | 26.2° |
| H3 | C1 | C2 | H6 | 115.7° | 97.5° |
| H4 | C1 | C2 | H5 | 126.6° | 148.3° |
| H4 | C1 | C2 | H6 | 5.4° | 24.6° |
| H5 | C2 | C3 | H7 | 124.1° | 147.8° |
| H6 | C2 | C3 | H7 | 3.0° | 24.0° |
