YQF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.44Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.54Å | 1.51Å | |
| C3 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.35Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | F1 | sing | 1.35Å | 1.37Å | |
| N1 | C12 | sing | 1.35Å | 1.36Å | |
| C12 | C13 | sing | 1.51Å | 1.49Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.49Å | |
| C15 | F2 | sing | 1.40Å | 1.32Å | |
| C15 | F3 | sing | 1.40Å | 1.34Å | |
| C15 | F4 | sing | 1.40Å | 1.34Å | |
| C12 | O1 | doub | 1.21Å | 1.22Å | |
| N1 | C5 | sing | 1.47Å | 1.49Å | |
| C6 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 111.0° | 108.8° |
| C1 | N1 | C12 | 121.4° | 120.6° |
| C1 | N1 | C5 | 112.0° | 118.8° |
| N1 | C1 | H2 | 109.1° | 109.6° |
| N1 | C1 | H1 | 109.1° | 109.6° |
| C1 | C2 | C3 | 109.9° | 109.3° |
| C2 | C1 | H2 | 109.1° | 109.6° |
| C2 | C1 | H1 | 109.1° | 109.6° |
| C1 | C2 | H3 | 109.4° | 109.5° |
| C1 | C2 | H4 | 109.4° | 109.5° |
| C2 | C3 | C4 | 110.4° | 109.5° |
| C2 | C3 | C6 | 112.0° | 109.4° |
| C3 | C2 | H3 | 109.4° | 109.5° |
| C3 | C2 | H4 | 109.4° | 109.5° |
| C2 | C3 | H5 | 106.9° | 109.4° |
| C3 | C4 | C5 | 111.4° | 109.3° |
| C4 | C3 | C6 | 113.3° | 109.5° |
| C4 | C3 | H5 | 106.7° | 109.5° |
| C3 | C4 | H6 | 109.0° | 109.5° |
| C3 | C4 | H7 | 109.0° | 109.5° |
| C4 | C5 | N1 | 108.9° | 108.5° |
| C5 | C4 | H6 | 109.0° | 109.7° |
| C5 | C4 | H7 | 109.0° | 109.4° |
| C4 | C5 | H9 | 109.6° | 109.9° |
| C4 | C5 | H8 | 109.6° | 109.5° |
| C3 | C6 | C7 | 123.6° | 119.9° |
| C3 | C6 | C11 | 117.7° | 120.0° |
| C6 | C3 | H5 | 107.1° | 109.5° |
| C6 | C7 | C8 | 121.2° | 120.0° |
| C7 | C6 | C11 | 118.4° | 120.0° |
| C6 | C7 | H10 | 119.4° | 120.0° |
| C7 | C8 | C9 | 117.5° | 120.0° |
| C8 | C7 | H10 | 119.4° | 120.0° |
| C7 | C8 | H11 | 121.2° | 120.0° |
| C8 | C9 | C10 | 123.8° | 120.0° |
| C8 | C9 | F1 | 117.7° | 120.0° |
| C9 | C8 | H11 | 121.2° | 120.0° |
| C9 | C10 | C11 | 117.3° | 119.9° |
| C10 | C9 | F1 | 118.5° | 120.0° |
| C9 | C10 | H12 | 121.4° | 120.1° |
| C10 | C11 | C6 | 121.6° | 120.1° |
| C11 | C10 | H12 | 121.4° | 120.0° |
| C10 | C11 | H13 | 119.2° | 120.0° |
| N1 | C12 | C13 | 118.4° | 120.0° |
| N1 | C12 | O1 | 122.1° | 120.0° |
| C12 | N1 | C5 | 126.2° | 120.6° |
| C12 | C13 | C14 | 112.0° | 109.4° |
| C13 | C12 | O1 | 119.6° | 120.0° |
| C12 | C13 | H14 | 108.9° | 109.5° |
| C12 | C13 | H15 | 108.9° | 109.4° |
| C13 | C14 | C15 | 112.0° | 109.4° |
| C14 | C13 | H14 | 108.8° | 109.5° |
| C14 | C13 | H15 | 108.8° | 109.5° |
| C13 | C14 | H16 | 108.8° | 109.5° |
| C13 | C14 | H17 | 108.9° | 109.4° |
| C14 | C15 | F2 | 113.3° | 109.5° |
| C14 | C15 | F3 | 110.8° | 109.4° |
| C14 | C15 | F4 | 114.2° | 109.5° |
| C15 | C14 | H16 | 108.9° | 109.5° |
| C15 | C14 | H17 | 108.8° | 109.5° |
| F2 | C15 | F3 | 108.3° | 109.5° |
| F2 | C15 | F4 | 103.7° | 109.5° |
| F3 | C15 | F4 | 106.0° | 109.5° |
| N1 | C5 | H9 | 109.6° | 109.6° |
| N1 | C5 | H8 | 109.6° | 109.6° |
| C6 | C11 | H13 | 119.2° | 120.0° |
| H2 | C1 | H1 | 109.4° | 109.7° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H9 | C5 | H8 | 109.5° | 109.7° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | H2 | 120.2° | 119.8° |
| N1 | C1 | C2 | H1 | 120.2° | 119.8° |
| N1 | C1 | C2 | C3 | 57.2° | 54.6° |
| C1 | N1 | C5 | C4 | 60.7° | 53.9° |
| C1 | N1 | C12 | C5 | 172.1° | 179.7° |
| C1 | N1 | C12 | C13 | 177.2° | 180.0° |
| C1 | N1 | C12 | O1 | 1.7° | 0.0° |
| N1 | C1 | H2 | H1 | 119.3° | 120.3° |
| N1 | C1 | C2 | H3 | 62.8° | 65.3° |
| N1 | C1 | C2 | H4 | 177.3° | 174.6° |
| C1 | N1 | C5 | H9 | 179.4° | 66.2° |
| C1 | N1 | C5 | H8 | 59.2° | 173.4° |
| C1 | C2 | C3 | H3 | 120.1° | 120.0° |
| C1 | C2 | C3 | H4 | 120.1° | 120.0° |
| C1 | C2 | C3 | C4 | 52.8° | 61.4° |
| C1 | C2 | C3 | C6 | 180.0° | 178.6° |
| C2 | C1 | N1 | C12 | 125.1° | 126.4° |
| C2 | C1 | N1 | C5 | 61.8° | 53.9° |
| C2 | C1 | H2 | H1 | 119.3° | 120.4° |
| C1 | C2 | H3 | H4 | 119.8° | 120.1° |
| C1 | C2 | C3 | H5 | 63.0° | 58.6° |
| C2 | C3 | C4 | C6 | 126.6° | 120.0° |
| C2 | C3 | C4 | H5 | 115.9° | 120.0° |
| C2 | C3 | C4 | C5 | 53.8° | 61.5° |
| C2 | C3 | C6 | H5 | 116.9° | 120.0° |
| C2 | C3 | C6 | C7 | 81.9° | 120.0° |
| C2 | C3 | C6 | C11 | 92.1° | 60.3° |
| C3 | C2 | C1 | H2 | 177.5° | 174.4° |
| C3 | C2 | C1 | H1 | 63.0° | 65.2° |
| C3 | C2 | H3 | H4 | 119.8° | 120.1° |
| C2 | C3 | C4 | H6 | 66.5° | 58.6° |
| C2 | C3 | C4 | H7 | 174.1° | 178.7° |
| C3 | C4 | C5 | H6 | 120.3° | 120.0° |
| C3 | C4 | C5 | H7 | 120.3° | 119.8° |
| C4 | C3 | C6 | H5 | 117.4° | 120.0° |
| C4 | C3 | C6 | C7 | 43.8° | 120.0° |
| C3 | C4 | C5 | N1 | 56.0° | 54.8° |
| C4 | C3 | C6 | C11 | 142.2° | 59.8° |
| C4 | C3 | C2 | H3 | 67.3° | 58.6° |
| C4 | C3 | C2 | H4 | 172.8° | 178.7° |
| C3 | C4 | H6 | H7 | 119.1° | 120.0° |
| C3 | C4 | C5 | H9 | 175.9° | 65.0° |
| C3 | C4 | C5 | H8 | 63.9° | 174.5° |
| C5 | C4 | C3 | C6 | 179.6° | 178.5° |
| C4 | C5 | N1 | C12 | 126.6° | 126.4° |
| C4 | C5 | N1 | H9 | 119.9° | 120.1° |
| C4 | C5 | N1 | H8 | 119.9° | 119.5° |
| C5 | C4 | C3 | H5 | 62.0° | 58.5° |
| C5 | C4 | H6 | H7 | 119.1° | 120.1° |
| C4 | C5 | H9 | H8 | 120.3° | 120.4° |
| C3 | C6 | C7 | C11 | 174.0° | 179.7° |
| C3 | C6 | C7 | C8 | 180.0° | 180.0° |
| C3 | C6 | C11 | C10 | 179.7° | 179.8° |
| C6 | C3 | C2 | H3 | 60.0° | 61.4° |
| C6 | C3 | C2 | H4 | 59.9° | 58.7° |
| C6 | C3 | C4 | H6 | 60.1° | 61.4° |
| C6 | C3 | C4 | H7 | 59.4° | 58.7° |
| C3 | C6 | C7 | H10 | 0.0° | 0.1° |
| C3 | C6 | C11 | H13 | 0.3° | 0.0° |
| C6 | C7 | C8 | H10 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 3.5° | 0.0° |
| C7 | C6 | C11 | C10 | 6.0° | 0.5° |
| C7 | C6 | C3 | H5 | 161.2° | 0.1° |
| C6 | C7 | C8 | H11 | 176.5° | 180.0° |
| C7 | C6 | C11 | H13 | 174.0° | 179.8° |
| C7 | C8 | C9 | H11 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 1.0° | 0.0° |
| C7 | C8 | C9 | F1 | 179.0° | 180.0° |
| C8 | C7 | C6 | C11 | 6.0° | 0.3° |
| C8 | C9 | C10 | F1 | 179.9° | 180.0° |
| C8 | C9 | C10 | C11 | 0.9° | 0.2° |
| C9 | C8 | C7 | H10 | 176.5° | 180.0° |
| C8 | C9 | C10 | H12 | 179.1° | 179.9° |
| C9 | C10 | C11 | H12 | 180.0° | 179.8° |
| C9 | C10 | C11 | C6 | 3.5° | 0.5° |
| C10 | C9 | C8 | H11 | 179.0° | 180.0° |
| C9 | C10 | C11 | H13 | 176.5° | 179.8° |
| C11 | C10 | C9 | F1 | 179.0° | 179.8° |
| C10 | C11 | C6 | H13 | 180.0° | 179.7° |
| F1 | C9 | C8 | H11 | 1.0° | 0.0° |
| F1 | C9 | C10 | H12 | 1.0° | 0.1° |
| N1 | C12 | C13 | O1 | 179.0° | 179.9° |
| N1 | C12 | C13 | C14 | 169.5° | 180.0° |
| C12 | N1 | C1 | H2 | 4.8° | 6.6° |
| C12 | N1 | C1 | H1 | 114.6° | 113.8° |
| C12 | N1 | C5 | H9 | 6.7° | 113.5° |
| C12 | N1 | C5 | H8 | 113.5° | 6.9° |
| N1 | C12 | C13 | H14 | 49.2° | 60.0° |
| N1 | C12 | C13 | H15 | 70.1° | 60.0° |
| C12 | C13 | C14 | H14 | 120.4° | 120.0° |
| C12 | C13 | C14 | H15 | 120.4° | 119.9° |
| C12 | C13 | C14 | C15 | 172.3° | 180.0° |
| C13 | C12 | N1 | C5 | 5.2° | 0.3° |
| C12 | C13 | H14 | H15 | 118.9° | 120.0° |
| C12 | C13 | C14 | H16 | 67.4° | 60.0° |
| C12 | C13 | C14 | H17 | 51.9° | 60.1° |
| C13 | C14 | C15 | H16 | 120.4° | 120.0° |
| C13 | C14 | C15 | H17 | 120.4° | 119.9° |
| C13 | C14 | C15 | F2 | 62.6° | 60.0° |
| C13 | C14 | C15 | F3 | 175.5° | 180.0° |
| C13 | C14 | C15 | F4 | 55.9° | 60.0° |
| C14 | C13 | C12 | O1 | 11.5° | 0.1° |
| C14 | C13 | H14 | H15 | 118.9° | 120.1° |
| C13 | C14 | H16 | H17 | 118.9° | 120.0° |
| C14 | C15 | F2 | F3 | 123.3° | 119.9° |
| C14 | C15 | F2 | F4 | 124.4° | 120.0° |
| C14 | C15 | F3 | F4 | 124.4° | 120.0° |
| C15 | C14 | C13 | H14 | 51.9° | 60.0° |
| C15 | C14 | C13 | H15 | 67.4° | 60.1° |
| C15 | C14 | H16 | H17 | 118.8° | 120.0° |
| F2 | C15 | F3 | F4 | 110.8° | 120.0° |
| F2 | C15 | C14 | H16 | 177.0° | 60.0° |
| F2 | C15 | C14 | H17 | 57.8° | 180.0° |
| F3 | C15 | C14 | H16 | 55.1° | 60.0° |
| F3 | C15 | C14 | H17 | 64.1° | 60.1° |
| F4 | C15 | C14 | H16 | 64.5° | 180.0° |
| F4 | C15 | C14 | H17 | 176.3° | 59.9° |
| O1 | C12 | N1 | C5 | 173.8° | 179.8° |
| O1 | C12 | C13 | H14 | 131.9° | 119.9° |
| O1 | C12 | C13 | H15 | 108.9° | 120.0° |
| C5 | N1 | C1 | H2 | 177.9° | 173.6° |
| C5 | N1 | C1 | H1 | 58.4° | 66.0° |
| N1 | C5 | C4 | H6 | 64.3° | 65.2° |
| N1 | C5 | C4 | H7 | 176.3° | 174.7° |
| N1 | C5 | H9 | H8 | 120.3° | 120.4° |
| C11 | C6 | C3 | H5 | 24.8° | 179.8° |
| C11 | C6 | C7 | H10 | 174.0° | 179.8° |
| C6 | C11 | C10 | H12 | 176.5° | 179.7° |
| H2 | C1 | C2 | H3 | 57.4° | 54.5° |
| H2 | C1 | C2 | H4 | 62.5° | 65.6° |
| H1 | C1 | C2 | H3 | 176.9° | 174.9° |
| H1 | C1 | C2 | H4 | 57.1° | 54.8° |
| H3 | C2 | C3 | H5 | 177.0° | 178.6° |
| H4 | C2 | C3 | H5 | 57.1° | 61.3° |
| H5 | C3 | C4 | H6 | 177.7° | 178.6° |
| H5 | C3 | C4 | H7 | 58.2° | 61.4° |
| H6 | C4 | C5 | H9 | 55.6° | 175.0° |
| H6 | C4 | C5 | H8 | 175.8° | 54.5° |
| H7 | C4 | C5 | H9 | 63.8° | 54.8° |
| H7 | C4 | C5 | H8 | 56.4° | 65.7° |
| H10 | C7 | C8 | H11 | 3.5° | 0.0° |
| H12 | C10 | C11 | H13 | 3.5° | 0.1° |
| H14 | C13 | C14 | H16 | 172.3° | 180.0° |
| H14 | C13 | C14 | H17 | 68.5° | 59.9° |
| H15 | C13 | C14 | H16 | 53.0° | 60.0° |
| H15 | C13 | C14 | H17 | 172.3° | 180.0° |
