QZF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | O1 | doub | 1.21Å | 1.26Å | |
| C1 | O2 | sing | 1.34Å | 1.26Å | |
| C2 | C15 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.55Å | 1.51Å | |
| C2 | F1 | sing | 1.40Å | 1.36Å | |
| C3 | N1 | sing | 1.49Å | 1.44Å | |
| N1 | C4 | sing | 1.38Å | 1.46Å | |
| N1 | C14 | sing | 1.49Å | 1.46Å | |
| C4 | N4 | doub | 1.33Å | 1.31Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.46Å | Aromatic |
| C6 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | N2 | sing | 1.38Å | 1.28Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C12 | sing | 1.37Å | 1.27Å | Aromatic |
| C12 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| N3 | C13 | doub | 1.32Å | 1.32Å | Aromatic |
| C13 | N4 | sing | 1.32Å | 1.31Å | Aromatic |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C15 | C18 | sing | 1.53Å | 1.56Å | |
| C15 | C16 | sing | 1.53Å | 1.55Å | |
| C16 | C17 | sing | 1.54Å | 1.50Å | |
| C17 | C18 | sing | 1.54Å | 1.50Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| O2 | H17 | sing | 0.97Å | 0.95Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 117.4° | 120.0° |
| C2 | C1 | O2 | 121.7° | 120.0° |
| C1 | C2 | C15 | 106.7° | 110.4° |
| C1 | C2 | C3 | 114.4° | 110.4° |
| C1 | C2 | F1 | 110.1° | 110.4° |
| O1 | C1 | O2 | 120.9° | 120.0° |
| C1 | O2 | H17 | 109.5° | 117.0° |
| C15 | C2 | C3 | 108.3° | 104.6° |
| C15 | C2 | F1 | 109.4° | 110.4° |
| C2 | C15 | C14 | 97.8° | 106.1° |
| C2 | C15 | C18 | 128.5° | 115.6° |
| C2 | C15 | C16 | 116.5° | 115.7° |
| C3 | C2 | F1 | 107.7° | 110.4° |
| C2 | C3 | N1 | 104.5° | 104.7° |
| C2 | C3 | H2 | 110.7° | 110.4° |
| C2 | C3 | H1 | 110.7° | 110.5° |
| C3 | N1 | C4 | 127.6° | 111.0° |
| C3 | N1 | C14 | 109.4° | 104.4° |
| N1 | C3 | H2 | 110.7° | 110.4° |
| N1 | C3 | H1 | 110.7° | 110.4° |
| C4 | N1 | C14 | 123.0° | 111.0° |
| N1 | C4 | N4 | 116.2° | 120.8° |
| N1 | C4 | C5 | 123.0° | 120.7° |
| N1 | C14 | C15 | 106.7° | 104.4° |
| N1 | C14 | H10 | 110.2° | 110.4° |
| N1 | C14 | H9 | 110.2° | 110.4° |
| N4 | C4 | C5 | 120.8° | 118.5° |
| C4 | N4 | C13 | 119.8° | 120.9° |
| C4 | C5 | C12 | 113.9° | 118.8° |
| C4 | C5 | C6 | 141.8° | 134.6° |
| C12 | C5 | C6 | 104.3° | 106.6° |
| C5 | C12 | N2 | 107.8° | 108.4° |
| C5 | C12 | N3 | 125.5° | 118.4° |
| C5 | C6 | C11 | 138.1° | 133.8° |
| C5 | C6 | C7 | 104.8° | 106.2° |
| C11 | C6 | C7 | 117.1° | 120.0° |
| C6 | C11 | C10 | 120.8° | 119.8° |
| C6 | C11 | H6 | 119.6° | 120.1° |
| C6 | C7 | C8 | 121.7° | 119.3° |
| C6 | C7 | N2 | 107.0° | 108.3° |
| C8 | C7 | N2 | 131.2° | 132.5° |
| C7 | C8 | C9 | 120.2° | 120.1° |
| C7 | C8 | H3 | 119.9° | 119.9° |
| C7 | N2 | C12 | 116.0° | 110.5° |
| C7 | N2 | H7 | 122.0° | 124.8° |
| C8 | C9 | C10 | 119.8° | 120.5° |
| C8 | C9 | H4 | 120.1° | 119.7° |
| C9 | C8 | H3 | 119.9° | 120.0° |
| C9 | C10 | C11 | 120.3° | 120.2° |
| C9 | C10 | H5 | 119.8° | 119.9° |
| C10 | C9 | H4 | 120.1° | 119.7° |
| C10 | C11 | H6 | 119.6° | 120.0° |
| C11 | C10 | H5 | 119.8° | 119.9° |
| N2 | C12 | N3 | 126.8° | 133.2° |
| C12 | N2 | H7 | 122.0° | 124.8° |
| C12 | N3 | C13 | 113.1° | 120.9° |
| N3 | C13 | N4 | 126.9° | 122.6° |
| N3 | C13 | H8 | 116.5° | 118.7° |
| N4 | C13 | H8 | 116.5° | 118.7° |
| C14 | C15 | C18 | 112.0° | 115.6° |
| C14 | C15 | C16 | 117.5° | 115.6° |
| C15 | C14 | H10 | 110.1° | 110.5° |
| C15 | C14 | H9 | 110.1° | 110.5° |
| C18 | C15 | C16 | 86.2° | 88.0° |
| C15 | C18 | C17 | 91.5° | 86.9° |
| C15 | C18 | H15 | 113.7° | 113.6° |
| C15 | C18 | H16 | 113.8° | 113.7° |
| C15 | C16 | C17 | 91.6° | 86.8° |
| C15 | C16 | H12 | 113.8° | 113.6° |
| C15 | C16 | H11 | 113.7° | 113.8° |
| C16 | C17 | C18 | 90.3° | 87.3° |
| C17 | C16 | H12 | 113.7° | 113.7° |
| C17 | C16 | H11 | 113.7° | 113.7° |
| C16 | C17 | H13 | 114.0° | 113.6° |
| C16 | C17 | H14 | 114.0° | 113.6° |
| C17 | C18 | H15 | 113.8° | 113.7° |
| C17 | C18 | H16 | 113.8° | 113.6° |
| C18 | C17 | H13 | 114.0° | 113.7° |
| C18 | C17 | H14 | 114.1° | 113.5° |
| H15 | C18 | H16 | 109.5° | 112.9° |
| H12 | C16 | H11 | 109.4° | 112.8° |
| H13 | C17 | H14 | 109.5° | 112.9° |
| H10 | C14 | H9 | 109.5° | 110.5° |
| H2 | C3 | H1 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | O2 | 178.3° | 179.9° |
| C1 | C2 | C15 | C3 | 123.6° | 118.8° |
| C1 | C2 | C15 | F1 | 119.2° | 122.5° |
| C1 | C2 | C3 | F1 | 122.8° | 122.4° |
| C1 | C2 | C3 | N1 | 141.3° | 142.5° |
| C1 | C2 | C15 | C14 | 157.9° | 119.1° |
| C1 | C2 | C15 | C18 | 31.7° | 10.5° |
| C1 | C2 | C15 | C16 | 75.9° | 111.4° |
| C2 | C1 | O2 | H17 | 178.3° | 180.0° |
| C1 | C2 | C3 | H2 | 22.1° | 98.7° |
| C1 | C2 | C3 | H1 | 99.5° | 23.7° |
| O1 | C1 | C2 | C15 | 80.9° | 84.0° |
| O1 | C1 | C2 | C3 | 159.3° | 31.2° |
| O1 | C1 | C2 | F1 | 37.8° | 153.5° |
| O1 | C1 | O2 | H17 | 0.0° | 0.0° |
| O2 | C1 | C2 | C15 | 97.4° | 95.9° |
| O2 | C1 | C2 | C3 | 22.4° | 148.9° |
| O2 | C1 | C2 | F1 | 143.9° | 26.5° |
| C15 | C2 | C3 | F1 | 118.3° | 118.8° |
| C15 | C2 | C3 | N1 | 22.4° | 23.7° |
| C2 | C15 | C14 | N1 | 34.2° | 23.2° |
| C2 | C15 | C14 | C18 | 137.1° | 129.6° |
| C2 | C15 | C14 | C16 | 125.4° | 129.6° |
| C2 | C15 | C18 | C16 | 121.2° | 117.7° |
| C2 | C15 | C16 | C17 | 126.8° | 142.4° |
| C2 | C15 | C18 | C17 | 116.4° | 142.5° |
| C2 | C15 | C18 | H15 | 0.4° | 103.0° |
| C2 | C15 | C18 | H16 | 126.8° | 28.0° |
| C2 | C15 | C16 | H12 | 116.3° | 27.9° |
| C2 | C15 | C16 | H11 | 9.9° | 103.0° |
| C2 | C15 | C14 | H10 | 153.8° | 95.5° |
| C2 | C15 | C14 | H9 | 85.3° | 141.9° |
| C15 | C2 | C3 | H2 | 96.8° | 142.5° |
| C15 | C2 | C3 | H1 | 141.6° | 95.1° |
| C2 | C3 | N1 | H2 | 119.2° | 118.8° |
| C2 | C3 | N1 | H1 | 119.2° | 118.9° |
| C2 | C3 | N1 | C4 | 177.5° | 158.6° |
| C2 | C3 | N1 | C14 | 0.8° | 38.9° |
| C3 | C2 | C15 | C14 | 34.3° | 0.3° |
| C3 | C2 | C15 | C18 | 91.9° | 129.3° |
| C3 | C2 | C15 | C16 | 160.4° | 129.9° |
| C2 | C3 | H2 | H1 | 122.3° | 122.4° |
| F1 | C2 | C3 | N1 | 95.9° | 95.1° |
| F1 | C2 | C15 | C14 | 82.9° | 118.5° |
| F1 | C2 | C15 | C18 | 150.8° | 111.9° |
| F1 | C2 | C15 | C16 | 43.2° | 11.1° |
| F1 | C2 | C3 | H2 | 144.9° | 23.7° |
| F1 | C2 | C3 | H1 | 23.3° | 146.0° |
| C3 | N1 | C4 | C14 | 178.1° | 115.6° |
| C3 | N1 | C4 | N4 | 168.4° | 57.8° |
| C3 | N1 | C4 | C5 | 12.0° | 121.7° |
| C3 | N1 | C14 | C15 | 23.2° | 38.5° |
| C3 | N1 | C14 | H10 | 142.7° | 80.2° |
| C3 | N1 | C14 | H9 | 96.4° | 157.3° |
| N1 | C3 | H2 | H1 | 122.3° | 122.4° |
| N1 | C4 | N4 | C5 | 179.7° | 179.5° |
| N1 | C4 | C5 | C12 | 179.8° | 180.0° |
| N1 | C4 | C5 | C6 | 0.1° | 0.3° |
| N1 | C4 | N4 | C13 | 180.0° | 180.0° |
| C4 | N1 | C14 | C15 | 155.2° | 158.2° |
| C4 | N1 | C14 | H10 | 35.7° | 39.5° |
| C4 | N1 | C14 | H9 | 85.2° | 83.0° |
| C4 | N1 | C3 | H2 | 58.4° | 82.6° |
| C4 | N1 | C3 | H1 | 63.2° | 39.7° |
| C14 | N1 | C4 | N4 | 13.5° | 57.8° |
| C14 | N1 | C4 | C5 | 166.1° | 122.7° |
| N1 | C14 | C15 | H10 | 119.6° | 118.7° |
| N1 | C14 | C15 | H9 | 119.6° | 118.7° |
| N1 | C14 | C15 | C18 | 102.9° | 152.8° |
| N1 | C14 | C15 | C16 | 159.6° | 106.5° |
| N1 | C14 | H10 | H9 | 121.3° | 122.5° |
| C14 | N1 | C3 | H2 | 119.9° | 157.7° |
| C14 | N1 | C3 | H1 | 118.5° | 80.0° |
| N4 | C4 | C5 | C12 | 0.2° | 0.5° |
| N4 | C4 | C5 | C6 | 179.7° | 179.8° |
| C4 | N4 | C13 | N3 | 0.1° | 0.2° |
| C4 | N4 | C13 | H8 | 179.9° | 180.0° |
| C4 | C5 | C12 | C6 | 179.9° | 179.7° |
| C4 | C5 | C6 | C11 | 0.3° | 0.3° |
| C4 | C5 | C6 | C7 | 179.9° | 179.7° |
| C4 | C5 | C12 | N2 | 180.0° | 179.7° |
| C4 | C5 | C12 | N3 | 0.2° | 0.3° |
| C5 | C4 | N4 | C13 | 0.3° | 0.5° |
| C12 | C5 | C6 | C11 | 179.9° | 179.9° |
| C12 | C5 | C6 | C7 | 0.0° | 0.0° |
| C5 | C12 | N2 | C7 | 0.1° | 0.0° |
| C5 | C12 | N2 | N3 | 179.8° | 180.0° |
| C5 | C12 | N3 | C13 | 0.5° | 0.0° |
| C5 | C12 | N2 | H7 | 179.9° | 180.0° |
| C5 | C6 | C11 | C7 | 179.8° | 179.9° |
| C5 | C6 | C7 | C8 | 179.6° | 180.0° |
| C5 | C6 | C7 | N2 | 0.0° | 0.0° |
| C5 | C6 | C11 | C10 | 179.9° | 179.9° |
| C6 | C5 | C12 | N2 | 0.0° | 0.0° |
| C6 | C5 | C12 | N3 | 179.8° | 180.0° |
| C5 | C6 | C11 | H6 | 0.1° | 0.0° |
| C11 | C6 | C7 | C8 | 0.3° | 0.1° |
| C11 | C6 | C7 | N2 | 179.9° | 180.0° |
| C6 | C11 | C10 | C9 | 0.3° | 0.1° |
| C6 | C11 | C10 | H6 | 180.0° | 179.9° |
| C6 | C11 | C10 | H5 | 179.7° | 180.0° |
| C6 | C7 | C8 | N2 | 179.4° | 180.0° |
| C6 | C7 | C8 | C9 | 0.4° | 0.1° |
| C7 | C6 | C11 | C10 | 0.0° | 0.0° |
| C6 | C7 | N2 | C12 | 0.1° | 0.0° |
| C7 | C6 | C11 | H6 | 179.9° | 179.9° |
| C6 | C7 | C8 | H3 | 179.6° | 180.0° |
| C6 | C7 | N2 | H7 | 179.9° | 180.0° |
| C7 | C8 | C9 | H3 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.1° | 0.1° |
| C8 | C7 | N2 | C12 | 179.6° | 180.0° |
| C7 | C8 | C9 | H4 | 179.9° | 180.0° |
| C8 | C7 | N2 | H7 | 0.5° | 0.0° |
| N2 | C7 | C8 | C9 | 179.8° | 179.9° |
| C7 | N2 | C12 | H7 | 180.0° | 180.0° |
| C7 | N2 | C12 | N3 | 179.9° | 180.0° |
| N2 | C7 | C8 | H3 | 0.2° | 0.0° |
| C8 | C9 | C10 | H4 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C8 | C9 | C10 | H5 | 179.8° | 179.9° |
| C9 | C10 | C11 | H5 | 180.0° | 179.9° |
| C9 | C10 | C11 | H6 | 179.7° | 180.0° |
| C10 | C9 | C8 | H3 | 179.9° | 180.0° |
| C11 | C10 | C9 | H4 | 179.7° | 179.9° |
| N2 | C12 | N3 | C13 | 179.8° | 180.0° |
| C12 | N3 | C13 | N4 | 0.3° | 0.0° |
| C12 | N3 | C13 | H8 | 179.7° | 179.8° |
| N3 | C12 | N2 | H7 | 0.1° | 0.0° |
| N3 | C13 | N4 | H8 | 180.0° | 179.8° |
| C14 | C15 | C18 | C16 | 118.2° | 117.5° |
| C14 | C15 | C16 | C17 | 117.7° | 92.7° |
| C14 | C15 | C18 | C17 | 123.1° | 92.7° |
| C14 | C15 | C18 | H15 | 120.1° | 21.8° |
| C14 | C15 | C18 | H16 | 6.2° | 152.8° |
| C14 | C15 | C16 | H12 | 0.8° | 152.8° |
| C14 | C15 | C16 | H11 | 125.4° | 21.8° |
| C15 | C14 | H10 | H9 | 121.2° | 122.6° |
| C18 | C15 | C16 | C17 | 4.9° | 24.8° |
| C15 | C18 | C17 | H15 | 116.8° | 114.5° |
| C15 | C18 | C17 | H16 | 116.9° | 114.5° |
| C15 | C18 | H15 | H16 | 128.5° | 131.4° |
| C18 | C15 | C16 | H12 | 112.0° | 89.7° |
| C18 | C15 | C16 | H11 | 121.7° | 139.3° |
| C15 | C18 | C17 | H13 | 121.6° | 139.3° |
| C15 | C18 | C17 | H14 | 111.6° | 90.0° |
| C18 | C15 | C14 | H10 | 16.7° | 34.1° |
| C18 | C15 | C14 | H9 | 137.5° | 88.5° |
| C15 | C16 | C17 | H12 | 116.9° | 114.4° |
| C15 | C16 | C17 | H11 | 116.9° | 114.6° |
| C16 | C15 | C18 | H15 | 121.7° | 139.3° |
| C16 | C15 | C18 | H16 | 112.0° | 89.7° |
| C15 | C16 | H12 | H11 | 128.5° | 131.4° |
| C15 | C16 | C17 | H13 | 121.7° | 139.3° |
| C15 | C16 | C17 | H14 | 111.6° | 89.9° |
| C16 | C15 | C14 | H10 | 80.8° | 134.8° |
| C16 | C15 | C14 | H9 | 40.0° | 12.2° |
| C16 | C17 | C18 | H13 | 116.6° | 114.6° |
| C16 | C17 | C18 | H14 | 116.6° | 114.6° |
| C16 | C17 | C18 | H15 | 121.8° | 139.1° |
| C16 | C17 | C18 | H16 | 111.9° | 89.9° |
| C17 | C16 | H12 | H11 | 128.4° | 131.3° |
| C16 | C17 | H13 | H14 | 129.1° | 131.2° |
| C17 | C18 | H15 | H16 | 128.5° | 131.4° |
| C18 | C17 | C16 | H12 | 111.9° | 89.8° |
| C18 | C17 | C16 | H11 | 121.9° | 139.3° |
| C18 | C17 | H13 | H14 | 129.1° | 131.1° |
| H15 | C18 | C17 | H13 | 121.5° | 106.2° |
| H15 | C18 | C17 | H14 | 5.2° | 24.5° |
| H16 | C18 | C17 | H13 | 4.8° | 24.8° |
| H16 | C18 | C17 | H14 | 131.5° | 155.5° |
| H12 | C16 | C17 | H13 | 4.8° | 24.9° |
| H12 | C16 | C17 | H14 | 131.5° | 155.7° |
| H11 | C16 | C17 | H13 | 121.5° | 106.1° |
| H11 | C16 | C17 | H14 | 5.3° | 24.8° |
| H6 | C11 | C10 | H5 | 0.3° | 0.1° |
| H5 | C10 | C9 | H4 | 0.2° | 0.0° |
| H4 | C9 | C8 | H3 | 0.1° | 0.1° |
