Q3A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C16 | sing | 1.35Å | 1.35Å | |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C8 | N1 | sing | 1.46Å | 1.46Å | |
| C9 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| N1 | C7 | sing | 1.37Å | 1.35Å | |
| C13 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | O | sing | 1.36Å | 1.38Å | |
| C10 | C11 | sing | 1.52Å | 1.51Å | |
| C19 | N3 | doub | 1.31Å | 1.31Å | Aromatic |
| C19 | N2 | sing | 1.36Å | 1.37Å | Aromatic |
| C7 | N2 | sing | 1.37Å | 1.39Å | Aromatic |
| C7 | N | doub | 1.31Å | 1.33Å | Aromatic |
| N3 | C18 | sing | 1.34Å | 1.38Å | Aromatic |
| N2 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| O | C12 | sing | 1.44Å | 1.45Å | |
| C11 | C12 | sing | 1.55Å | 1.50Å | |
| N | C6 | sing | 1.34Å | 1.37Å | Aromatic |
| C18 | C17 | doub | 1.36Å | 1.38Å | Aromatic |
| C18 | S | sing | 1.76Å | 1.77Å | |
| C17 | C5 | sing | 1.47Å | 1.43Å | Aromatic |
| O2 | S | doub | 1.42Å | 1.43Å | |
| C6 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.48Å | 1.49Å | |
| S | C20 | sing | 1.81Å | 1.75Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| C4 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C21 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.51Å | 1.50Å | |
| C21 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| N4 | C1 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C16 | C15 | 118.6° | 120.2° |
| F | C16 | C9 | 117.4° | 120.1° |
| C16 | C15 | C14 | 119.1° | 120.3° |
| C15 | C16 | C9 | 123.9° | 119.7° |
| C16 | C15 | H14 | 120.5° | 119.8° |
| C15 | C14 | C13 | 118.5° | 120.3° |
| C14 | C15 | H14 | 120.5° | 119.8° |
| C15 | C14 | H13 | 120.8° | 119.9° |
| C16 | C9 | C8 | 123.2° | 120.0° |
| C16 | C9 | C10 | 116.7° | 119.9° |
| C9 | C8 | N1 | 111.7° | 109.5° |
| C8 | C9 | C10 | 120.0° | 120.0° |
| C9 | C8 | H7 | 108.9° | 109.4° |
| C9 | C8 | H8 | 108.9° | 109.4° |
| C8 | N1 | C7 | 122.4° | 120.0° |
| C8 | N1 | H6 | 106.1° | 120.0° |
| N1 | C8 | H7 | 108.9° | 109.5° |
| N1 | C8 | H8 | 108.9° | 109.5° |
| C9 | C10 | C13 | 119.6° | 120.8° |
| C9 | C10 | C11 | 131.6° | 132.1° |
| C14 | C13 | C10 | 122.2° | 118.9° |
| C14 | C13 | O | 125.9° | 129.8° |
| C13 | C14 | H13 | 120.7° | 119.9° |
| N1 | C7 | N2 | 120.1° | 119.1° |
| N1 | C7 | N | 118.9° | 119.1° |
| C7 | N1 | H6 | 106.2° | 120.0° |
| C10 | C13 | O | 111.9° | 111.2° |
| C13 | C10 | C11 | 108.7° | 107.1° |
| C13 | O | C12 | 108.3° | 109.2° |
| C10 | C11 | C12 | 102.9° | 102.0° |
| C10 | C11 | H10 | 111.1° | 110.9° |
| C10 | C11 | H9 | 111.1° | 111.0° |
| N3 | C19 | N2 | 111.5° | 109.0° |
| C19 | N3 | C18 | 106.8° | 109.8° |
| N3 | C19 | H15 | 124.2° | 125.6° |
| C19 | N2 | C7 | 132.8° | 134.2° |
| C19 | N2 | C17 | 106.9° | 106.6° |
| N2 | C19 | H15 | 124.3° | 125.5° |
| N2 | C7 | N | 121.0° | 121.8° |
| C7 | N2 | C17 | 120.2° | 119.2° |
| C7 | N | C6 | 120.5° | 123.0° |
| N3 | C18 | C17 | 110.1° | 107.9° |
| N3 | C18 | S | 116.2° | 126.1° |
| N2 | C17 | C18 | 104.7° | 106.8° |
| N2 | C17 | C5 | 117.8° | 118.1° |
| O | C12 | C11 | 107.9° | 102.8° |
| O | C12 | H12 | 109.9° | 110.7° |
| O | C12 | H11 | 109.8° | 110.7° |
| C11 | C12 | H12 | 109.9° | 110.8° |
| C11 | C12 | H11 | 109.9° | 110.9° |
| C12 | C11 | H10 | 111.1° | 110.9° |
| C12 | C11 | H9 | 111.1° | 110.9° |
| N | C6 | C5 | 122.3° | 120.2° |
| N | C6 | H5 | 118.9° | 119.9° |
| C17 | C18 | S | 133.6° | 126.1° |
| C18 | C17 | C5 | 137.4° | 135.0° |
| C18 | S | O2 | 105.2° | 104.3° |
| C18 | S | C20 | 106.8° | 104.5° |
| C18 | S | O1 | 109.2° | 104.3° |
| C17 | C5 | C6 | 118.1° | 117.6° |
| C17 | C5 | C4 | 120.9° | 121.2° |
| O2 | S | C20 | 108.2° | 110.6° |
| O2 | S | O1 | 118.2° | 121.0° |
| C6 | C5 | C4 | 120.8° | 121.2° |
| C5 | C6 | H5 | 118.8° | 119.9° |
| C5 | C4 | C3 | 119.1° | 120.5° |
| C5 | C4 | C21 | 123.0° | 120.6° |
| C20 | S | O1 | 108.7° | 110.5° |
| S | C20 | H18 | 109.5° | 109.5° |
| S | C20 | H17 | 109.5° | 109.5° |
| S | C20 | H16 | 109.5° | 109.5° |
| C3 | C4 | C21 | 117.7° | 118.9° |
| C4 | C3 | C2 | 119.8° | 118.3° |
| C4 | C3 | H4 | 120.1° | 120.8° |
| C4 | C21 | C22 | 123.6° | 119.7° |
| C4 | C21 | N4 | 121.3° | 120.5° |
| C3 | C2 | C1 | 119.4° | 119.3° |
| C3 | C2 | H3 | 120.3° | 120.3° |
| C2 | C3 | H4 | 120.0° | 120.9° |
| C22 | C21 | N4 | 115.1° | 119.8° |
| C21 | C22 | H21 | 109.5° | 109.5° |
| C21 | C22 | H20 | 109.5° | 109.4° |
| C21 | C22 | H19 | 109.5° | 109.5° |
| C21 | N4 | C1 | 120.3° | 121.9° |
| C2 | C1 | N4 | 121.5° | 121.1° |
| C2 | C1 | C | 121.7° | 119.5° |
| C1 | C2 | H3 | 120.3° | 120.4° |
| N4 | C1 | C | 116.8° | 119.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H | 109.4° | 109.5° |
| H12 | C12 | H11 | 109.5° | 110.7° |
| H10 | C11 | H9 | 109.5° | 110.8° |
| H18 | C20 | H17 | 109.4° | 109.5° |
| H18 | C20 | H16 | 109.5° | 109.5° |
| H17 | C20 | H16 | 109.5° | 109.5° |
| H21 | C22 | H20 | 109.4° | 109.5° |
| H21 | C22 | H19 | 109.5° | 109.5° |
| H20 | C22 | H19 | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
| H2 | C | H | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C16 | C15 | C9 | 176.9° | 179.8° |
| F | C16 | C15 | C14 | 175.4° | 179.6° |
| F | C16 | C9 | C8 | 8.2° | 0.2° |
| F | C16 | C9 | C10 | 174.8° | 179.7° |
| F | C16 | C15 | H14 | 4.6° | 0.4° |
| C16 | C15 | C14 | H14 | 180.0° | 180.0° |
| C15 | C16 | C9 | C8 | 174.9° | 180.0° |
| C15 | C16 | C9 | C10 | 2.2° | 0.1° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C16 | C15 | C14 | H13 | 179.9° | 180.0° |
| C14 | C15 | C16 | C9 | 1.5° | 0.2° |
| C15 | C14 | C13 | H13 | 180.0° | 180.0° |
| C15 | C14 | C13 | C10 | 0.9° | 0.3° |
| C15 | C14 | C13 | O | 179.5° | 179.1° |
| C16 | C9 | C8 | C10 | 177.0° | 179.9° |
| C16 | C9 | C8 | N1 | 66.4° | 90.1° |
| C16 | C9 | C10 | C13 | 1.3° | 0.3° |
| C16 | C9 | C10 | C11 | 175.0° | 179.6° |
| C9 | C16 | C15 | H14 | 178.5° | 179.8° |
| C16 | C9 | C8 | H7 | 173.3° | 149.9° |
| C16 | C9 | C8 | H8 | 53.9° | 29.9° |
| C9 | C8 | N1 | H7 | 120.3° | 120.0° |
| C9 | C8 | N1 | H8 | 120.3° | 120.0° |
| C9 | C8 | N1 | C7 | 82.8° | 180.0° |
| C8 | C9 | C10 | C13 | 175.9° | 179.6° |
| C8 | C9 | C10 | C11 | 7.8° | 0.4° |
| C9 | C8 | N1 | H6 | 155.4° | 0.0° |
| C9 | C8 | H7 | H8 | 119.0° | 120.0° |
| N1 | C8 | C9 | C10 | 116.6° | 90.0° |
| C8 | N1 | C7 | H6 | 121.8° | 180.0° |
| C8 | N1 | C7 | N2 | 179.2° | 180.0° |
| C8 | N1 | C7 | N | 0.3° | 0.0° |
| N1 | C8 | H7 | H8 | 119.0° | 120.1° |
| C9 | C10 | C13 | C14 | 0.2° | 0.5° |
| C9 | C10 | C13 | C11 | 177.1° | 179.9° |
| C9 | C10 | C13 | O | 179.8° | 179.0° |
| C9 | C10 | C11 | C12 | 178.5° | 164.5° |
| C9 | C10 | C11 | H10 | 59.5° | 46.4° |
| C9 | C10 | C11 | H9 | 62.6° | 77.3° |
| C10 | C9 | C8 | H7 | 3.7° | 30.0° |
| C10 | C9 | C8 | H8 | 123.1° | 150.0° |
| C14 | C13 | C10 | O | 179.6° | 179.5° |
| C14 | C13 | C10 | C11 | 177.3° | 179.5° |
| C14 | C13 | O | C12 | 179.4° | 161.6° |
| C13 | C14 | C15 | H14 | 179.9° | 180.0° |
| N1 | C7 | N2 | C19 | 5.1° | 0.0° |
| N1 | C7 | N2 | N | 179.5° | 180.0° |
| N1 | C7 | N2 | C17 | 178.6° | 179.6° |
| N1 | C7 | N | C6 | 178.3° | 179.3° |
| C7 | N1 | C8 | H7 | 37.5° | 60.1° |
| C7 | N1 | C8 | H8 | 156.9° | 60.0° |
| C10 | C13 | O | C12 | 0.2° | 19.0° |
| C13 | C10 | C11 | C12 | 4.9° | 15.4° |
| C13 | C10 | C11 | H10 | 123.8° | 133.6° |
| C13 | C10 | C11 | H9 | 114.1° | 102.8° |
| C10 | C13 | C14 | H13 | 179.1° | 179.7° |
| O | C13 | C10 | C11 | 3.1° | 1.0° |
| C13 | O | C12 | C11 | 3.4° | 27.7° |
| C13 | O | C12 | H12 | 123.2° | 146.1° |
| C13 | O | C12 | H11 | 116.3° | 90.8° |
| O | C13 | C14 | H13 | 0.5° | 1.0° |
| C10 | C11 | C12 | O | 4.9° | 25.3° |
| C10 | C11 | C12 | H10 | 119.0° | 118.2° |
| C10 | C11 | C12 | H9 | 118.9° | 118.2° |
| C10 | C11 | C12 | H12 | 124.7° | 143.6° |
| C10 | C11 | C12 | H11 | 114.8° | 93.1° |
| C10 | C11 | H10 | H9 | 123.0° | 123.7° |
| N3 | C19 | N2 | H15 | 180.0° | 179.5° |
| N3 | C19 | N2 | C7 | 175.4° | 179.9° |
| N3 | C19 | N2 | C17 | 1.2° | 0.5° |
| C19 | N3 | C18 | C17 | 0.6° | 0.3° |
| C19 | N3 | C18 | S | 175.5° | 179.7° |
| C19 | N2 | C7 | C17 | 176.3° | 179.6° |
| C19 | N2 | C7 | N | 175.4° | 180.0° |
| N2 | C19 | N3 | C18 | 0.4° | 0.5° |
| C19 | N2 | C17 | C18 | 1.5° | 0.3° |
| C19 | N2 | C17 | C5 | 178.6° | 179.7° |
| N2 | C7 | N | C6 | 1.1° | 0.7° |
| C7 | N2 | C17 | C18 | 175.6° | 179.9° |
| C7 | N2 | C17 | C5 | 1.5° | 0.1° |
| C7 | N2 | C19 | H15 | 4.6° | 0.4° |
| N2 | C7 | N1 | H6 | 57.4° | 0.0° |
| N | C7 | N2 | C17 | 0.9° | 0.4° |
| C7 | N | C6 | C5 | 1.1° | 0.7° |
| C7 | N | C6 | H5 | 178.9° | 179.6° |
| N | C7 | N1 | H6 | 122.1° | 180.0° |
| N3 | C18 | C17 | N2 | 1.4° | 0.0° |
| N3 | C18 | C17 | S | 175.2° | 179.9° |
| N3 | C18 | C17 | C5 | 177.5° | 180.0° |
| N3 | C18 | S | O2 | 15.4° | 154.0° |
| N3 | C18 | S | C20 | 99.4° | 89.9° |
| N3 | C18 | S | O1 | 143.3° | 26.1° |
| C18 | N3 | C19 | H15 | 179.6° | 180.0° |
| N2 | C17 | C18 | C5 | 176.2° | 180.0° |
| N2 | C17 | C18 | S | 173.8° | 180.0° |
| N2 | C17 | C5 | C6 | 3.5° | 0.0° |
| N2 | C17 | C5 | C4 | 171.2° | 180.0° |
| C17 | N2 | C19 | H15 | 178.7° | 180.0° |
| O | C12 | C11 | H12 | 119.8° | 118.3° |
| O | C12 | C11 | H11 | 119.7° | 118.4° |
| O | C12 | H12 | H11 | 120.7° | 123.2° |
| O | C12 | C11 | H10 | 123.9° | 143.4° |
| O | C12 | C11 | H9 | 114.0° | 92.9° |
| C11 | C12 | H12 | H11 | 120.7° | 123.5° |
| C12 | C11 | H10 | H9 | 123.1° | 123.7° |
| N | C6 | C5 | C17 | 3.4° | 0.3° |
| N | C6 | C5 | H5 | 180.0° | 179.7° |
| N | C6 | C5 | C4 | 171.3° | 179.7° |
| C17 | C18 | S | O2 | 159.5° | 26.1° |
| C18 | C17 | C5 | C6 | 172.3° | 180.0° |
| C18 | C17 | C5 | C4 | 13.0° | 0.0° |
| C17 | C18 | S | C20 | 85.7° | 90.0° |
| C17 | C18 | S | O1 | 31.7° | 154.0° |
| S | C18 | C17 | C5 | 2.3° | 0.0° |
| C18 | S | O2 | C20 | 113.8° | 111.8° |
| C18 | S | O2 | O1 | 122.1° | 116.7° |
| C18 | S | C20 | O1 | 117.7° | 111.6° |
| C18 | S | C20 | H18 | 180.0° | 60.0° |
| C18 | S | C20 | H17 | 60.0° | 60.0° |
| C18 | S | C20 | H16 | 60.0° | 180.0° |
| C17 | C5 | C6 | C4 | 174.8° | 180.0° |
| C17 | C5 | C4 | C3 | 65.6° | 75.0° |
| C17 | C5 | C4 | C21 | 117.5° | 105.0° |
| C17 | C5 | C6 | H5 | 176.6° | 180.0° |
| O2 | S | C20 | O1 | 129.6° | 136.7° |
| O2 | S | C20 | H18 | 67.2° | 51.6° |
| O2 | S | C20 | H17 | 172.8° | 171.6° |
| O2 | S | C20 | H16 | 52.8° | 68.4° |
| C6 | C5 | C4 | C3 | 109.0° | 105.0° |
| C6 | C5 | C4 | C21 | 67.9° | 74.9° |
| C5 | C4 | C3 | C21 | 177.1° | 179.9° |
| C5 | C4 | C3 | C2 | 178.4° | 179.9° |
| C5 | C4 | C21 | C22 | 4.4° | 0.1° |
| C5 | C4 | C21 | N4 | 176.8° | 179.7° |
| C4 | C5 | C6 | H5 | 8.7° | 0.0° |
| C5 | C4 | C3 | H4 | 1.6° | 0.1° |
| S | C20 | H18 | H17 | 120.0° | 120.0° |
| S | C20 | H18 | H16 | 120.0° | 120.0° |
| S | C20 | H17 | H16 | 120.0° | 120.0° |
| O1 | S | C20 | H18 | 62.3° | 171.7° |
| O1 | S | C20 | H17 | 57.6° | 51.7° |
| O1 | S | C20 | H16 | 177.6° | 68.4° |
| C4 | C3 | C2 | H4 | 180.0° | 179.9° |
| C3 | C4 | C21 | C22 | 178.6° | 180.0° |
| C3 | C4 | C21 | N4 | 0.1° | 0.3° |
| C4 | C3 | C2 | C1 | 1.0° | 0.0° |
| C4 | C3 | C2 | H3 | 179.0° | 180.0° |
| C21 | C4 | C3 | C2 | 1.3° | 0.0° |
| C4 | C21 | C22 | N4 | 178.8° | 179.7° |
| C4 | C21 | N4 | C1 | 1.8° | 0.5° |
| C21 | C4 | C3 | H4 | 178.7° | 180.0° |
| C4 | C21 | C22 | H21 | 178.8° | 90.0° |
| C4 | C21 | C22 | H20 | 58.8° | 150.0° |
| C4 | C21 | C22 | H19 | 61.2° | 30.0° |
| C3 | C2 | C1 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | N4 | 0.7° | 0.2° |
| C3 | C2 | C1 | C | 177.2° | 180.0° |
| C22 | C21 | N4 | C1 | 177.0° | 179.7° |
| C21 | C22 | H21 | H20 | 120.0° | 120.0° |
| C21 | C22 | H21 | H19 | 120.0° | 120.0° |
| C21 | C22 | H20 | H19 | 120.0° | 120.0° |
| C21 | N4 | C1 | C2 | 2.1° | 0.5° |
| C21 | N4 | C1 | C | 175.9° | 179.7° |
| N4 | C21 | C22 | H21 | 0.0° | 89.7° |
| N4 | C21 | C22 | H20 | 120.0° | 30.2° |
| N4 | C21 | C22 | H19 | 120.0° | 150.3° |
| C2 | C1 | N4 | C | 178.0° | 179.8° |
| C1 | C2 | C3 | H4 | 179.0° | 180.0° |
| C2 | C1 | C | H1 | 178.0° | 90.0° |
| C2 | C1 | C | H2 | 62.0° | 150.0° |
| C2 | C1 | C | H | 58.0° | 30.0° |
| N4 | C1 | C2 | H3 | 179.3° | 179.8° |
| N4 | C1 | C | H1 | 0.0° | 90.2° |
| N4 | C1 | C | H2 | 120.0° | 29.8° |
| N4 | C1 | C | H | 120.0° | 149.8° |
| C | C1 | C2 | H3 | 2.8° | 0.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| H12 | C12 | C11 | H10 | 116.3° | 98.2° |
| H12 | C12 | C11 | H9 | 5.8° | 25.4° |
| H11 | C12 | C11 | H10 | 4.1° | 25.1° |
| H11 | C12 | C11 | H9 | 126.3° | 148.7° |
| H14 | C15 | C14 | H13 | 0.1° | 0.0° |
| H3 | C2 | C3 | H4 | 1.0° | 0.0° |
| H18 | C20 | H17 | H16 | 120.0° | 120.0° |
| H21 | C22 | H20 | H19 | 120.0° | 120.0° |
| H1 | C | H2 | H | 120.0° | 120.1° |
| H6 | N1 | C8 | H7 | 84.2° | 120.0° |
| H6 | N1 | C8 | H8 | 35.1° | 119.9° |
