AQX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C9 | sing | 1.35Å | 1.36Å | |
| C9 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N4 | sing | 1.40Å | 1.43Å | |
| N4 | N3 | sing | 1.40Å | 1.38Å | Aromatic |
| N4 | C4 | sing | 1.36Å | 1.38Å | Aromatic |
| N3 | C5 | doub | 1.30Å | 1.36Å | Aromatic |
| O2 | C13 | doub | 1.21Å | 1.22Å | |
| C4 | N2 | sing | 1.34Å | 1.34Å | |
| C4 | C3 | doub | 1.41Å | 1.39Å | Aromatic |
| N2 | C1 | doub | 1.31Å | 1.33Å | |
| C5 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C13 | N5 | sing | 1.35Å | 1.35Å | |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | sing | 1.42Å | 1.39Å | |
| C1 | S1 | sing | 1.76Å | 1.76Å | |
| C1 | N1 | sing | 1.37Å | 1.33Å | |
| N5 | C14 | sing | 1.40Å | 1.41Å | |
| C19 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| S1 | C12 | sing | 1.81Å | 1.79Å | |
| C2 | N1 | sing | 1.35Å | 1.33Å | |
| C2 | O1 | doub | 1.22Å | 1.23Å | |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | BR1 | sing | 1.89Å | 1.89Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| N5 | H9 | sing | 0.97Å | 1.00Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C9 | C8 | 118.7° | 120.0° |
| F1 | C9 | C10 | 118.3° | 119.9° |
| C8 | C9 | C10 | 123.0° | 120.1° |
| C9 | C8 | C7 | 118.7° | 120.1° |
| C9 | C8 | H4 | 120.6° | 120.0° |
| C9 | C10 | C11 | 118.5° | 120.0° |
| C9 | C10 | H5 | 120.7° | 120.0° |
| C8 | C7 | C6 | 119.5° | 119.9° |
| C8 | C7 | H3 | 120.3° | 120.0° |
| C7 | C8 | H4 | 120.7° | 120.0° |
| C10 | C11 | C6 | 119.8° | 120.0° |
| C11 | C10 | H5 | 120.8° | 120.0° |
| C10 | C11 | H6 | 120.1° | 120.0° |
| C7 | C6 | C11 | 120.5° | 119.9° |
| C7 | C6 | N4 | 121.1° | 120.0° |
| C6 | C7 | H3 | 120.2° | 120.0° |
| C11 | C6 | N4 | 118.3° | 120.0° |
| C6 | C11 | H6 | 120.1° | 120.0° |
| C6 | N4 | N3 | 122.5° | 125.9° |
| C6 | N4 | C4 | 129.7° | 125.9° |
| N3 | N4 | C4 | 107.5° | 108.2° |
| N4 | N3 | C5 | 109.2° | 109.6° |
| N4 | C4 | N2 | 128.0° | 133.9° |
| N4 | C4 | C3 | 108.2° | 106.6° |
| N3 | C5 | C3 | 107.8° | 108.4° |
| N3 | C5 | H2 | 126.1° | 125.8° |
| O2 | C13 | N5 | 124.6° | 120.0° |
| O2 | C13 | C12 | 121.6° | 119.9° |
| N2 | C4 | C3 | 123.7° | 119.5° |
| C4 | N2 | C1 | 113.8° | 121.2° |
| C4 | C3 | C5 | 107.2° | 107.2° |
| C4 | C3 | C2 | 117.0° | 118.7° |
| N2 | C1 | S1 | 118.0° | 119.0° |
| N2 | C1 | N1 | 127.8° | 122.0° |
| C5 | C3 | C2 | 135.9° | 134.1° |
| C3 | C5 | H2 | 126.1° | 125.8° |
| N5 | C13 | C12 | 113.7° | 120.0° |
| C13 | N5 | C14 | 126.2° | 120.0° |
| C13 | N5 | H9 | 116.9° | 120.0° |
| C13 | C12 | S1 | 109.1° | 109.5° |
| C13 | C12 | H7 | 109.6° | 109.4° |
| C13 | C12 | H8 | 109.6° | 109.5° |
| C3 | C2 | N1 | 120.0° | 118.2° |
| C3 | C2 | O1 | 123.4° | 120.9° |
| S1 | C1 | N1 | 114.2° | 119.0° |
| C1 | S1 | C12 | 101.3° | 100.0° |
| C1 | N1 | C2 | 117.7° | 120.3° |
| C1 | N1 | H1 | 121.1° | 119.8° |
| N5 | C14 | C19 | 118.9° | 120.1° |
| N5 | C14 | C15 | 121.4° | 120.0° |
| C14 | N5 | H9 | 116.9° | 120.0° |
| C14 | C19 | C18 | 120.2° | 120.0° |
| C19 | C14 | C15 | 119.7° | 119.9° |
| C14 | C19 | H13 | 119.9° | 120.1° |
| C19 | C18 | C17 | 119.1° | 120.0° |
| C19 | C18 | H12 | 120.4° | 120.0° |
| C18 | C19 | H13 | 119.9° | 120.0° |
| S1 | C12 | H7 | 109.6° | 109.5° |
| S1 | C12 | H8 | 109.6° | 109.5° |
| N1 | C2 | O1 | 116.6° | 120.9° |
| C2 | N1 | H1 | 121.1° | 119.8° |
| C14 | C15 | C16 | 120.2° | 119.9° |
| C14 | C15 | H10 | 119.9° | 120.1° |
| C18 | C17 | C16 | 121.8° | 120.1° |
| C18 | C17 | BR1 | 118.8° | 119.9° |
| C17 | C18 | H12 | 120.4° | 120.0° |
| C15 | C16 | C17 | 118.9° | 120.1° |
| C16 | C15 | H10 | 119.9° | 120.0° |
| C15 | C16 | H11 | 120.5° | 120.0° |
| C16 | C17 | BR1 | 119.4° | 120.0° |
| C17 | C16 | H11 | 120.6° | 119.9° |
| H7 | C12 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C9 | C8 | C10 | 180.0° | 180.0° |
| F1 | C9 | C8 | C7 | 179.9° | 180.0° |
| F1 | C9 | C10 | C11 | 179.8° | 179.8° |
| F1 | C9 | C8 | H4 | 0.1° | 0.0° |
| F1 | C9 | C10 | H5 | 0.2° | 0.0° |
| C9 | C8 | C7 | H4 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.2° |
| C9 | C8 | C7 | C6 | 1.3° | 0.0° |
| C9 | C8 | C7 | H3 | 178.8° | 180.0° |
| C8 | C9 | C10 | H5 | 179.8° | 180.0° |
| C10 | C9 | C8 | C7 | 0.1° | 0.0° |
| C9 | C10 | C11 | H5 | 180.0° | 179.8° |
| C9 | C10 | C11 | C6 | 1.0° | 0.5° |
| C10 | C9 | C8 | H4 | 179.9° | 180.0° |
| C9 | C10 | C11 | H6 | 179.0° | 180.0° |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C8 | C7 | C6 | C11 | 2.5° | 0.3° |
| C8 | C7 | C6 | N4 | 178.1° | 180.0° |
| C10 | C11 | C6 | C7 | 2.4° | 0.5° |
| C10 | C11 | C6 | H6 | 180.0° | 179.5° |
| C10 | C11 | C6 | N4 | 178.1° | 179.8° |
| C7 | C6 | C11 | N4 | 175.7° | 179.7° |
| C7 | C6 | N4 | N3 | 145.7° | 35.0° |
| C7 | C6 | N4 | C4 | 42.0° | 144.8° |
| C6 | C7 | C8 | H4 | 178.7° | 179.9° |
| C7 | C6 | C11 | H6 | 177.6° | 179.9° |
| C11 | C6 | N4 | N3 | 38.6° | 144.7° |
| C11 | C6 | N4 | C4 | 133.7° | 35.5° |
| C11 | C6 | C7 | H3 | 177.5° | 179.8° |
| C6 | C11 | C10 | H5 | 179.0° | 179.7° |
| C6 | N4 | N3 | C4 | 173.8° | 179.8° |
| C6 | N4 | N3 | C5 | 176.1° | 180.0° |
| C6 | N4 | C4 | N2 | 5.2° | 0.5° |
| C6 | N4 | C4 | C3 | 174.9° | 180.0° |
| N4 | C6 | C7 | H3 | 1.9° | 0.1° |
| N4 | C6 | C11 | H6 | 1.9° | 0.2° |
| N3 | N4 | C4 | N2 | 178.4° | 179.7° |
| N3 | N4 | C4 | C3 | 1.6° | 0.2° |
| N4 | N3 | C5 | C3 | 2.0° | 0.1° |
| N4 | N3 | C5 | H2 | 178.0° | 179.9° |
| C4 | N4 | N3 | C5 | 2.2° | 0.2° |
| N4 | C4 | N2 | C3 | 179.9° | 179.5° |
| N4 | C4 | N2 | C1 | 179.3° | 180.0° |
| N4 | C4 | C3 | C5 | 0.5° | 0.1° |
| N4 | C4 | C3 | C2 | 179.7° | 179.8° |
| N3 | C5 | C3 | C4 | 0.9° | 0.0° |
| N3 | C5 | C3 | H2 | 180.0° | 180.0° |
| N3 | C5 | C3 | C2 | 178.9° | 179.9° |
| O2 | C13 | N5 | C12 | 177.4° | 180.0° |
| O2 | C13 | N5 | C14 | 142.8° | 4.6° |
| O2 | C13 | C12 | S1 | 93.9° | 0.0° |
| O2 | C13 | C12 | H7 | 26.0° | 120.0° |
| O2 | C13 | C12 | H8 | 146.2° | 120.1° |
| O2 | C13 | N5 | H9 | 37.3° | 175.3° |
| N2 | C4 | C3 | C5 | 179.6° | 179.7° |
| N2 | C4 | C3 | C2 | 0.2° | 0.2° |
| C4 | N2 | C1 | S1 | 179.4° | 179.7° |
| C4 | N2 | C1 | N1 | 0.5° | 0.6° |
| C3 | C4 | N2 | C1 | 0.6° | 0.6° |
| C4 | C3 | C5 | C2 | 179.8° | 179.9° |
| C4 | C3 | C2 | N1 | 0.4° | 0.1° |
| C4 | C3 | C2 | O1 | 178.9° | 180.0° |
| C4 | C3 | C5 | H2 | 179.1° | 180.0° |
| N2 | C1 | S1 | N1 | 179.9° | 179.7° |
| N2 | C1 | S1 | C12 | 141.0° | 0.3° |
| N2 | C1 | N1 | C2 | 0.0° | 0.3° |
| N2 | C1 | N1 | H1 | 179.9° | 179.7° |
| C5 | C3 | C2 | N1 | 179.8° | 180.0° |
| C5 | C3 | C2 | O1 | 1.3° | 0.1° |
| C13 | N5 | C14 | H9 | 180.0° | 180.0° |
| C13 | N5 | C14 | C19 | 91.0° | 145.2° |
| N5 | C13 | C12 | S1 | 83.6° | 180.0° |
| C13 | N5 | C14 | C15 | 86.3° | 35.1° |
| N5 | C13 | C12 | H7 | 156.5° | 60.0° |
| N5 | C13 | C12 | H8 | 36.3° | 60.0° |
| C13 | C12 | S1 | C1 | 130.8° | 180.0° |
| C12 | C13 | N5 | C14 | 34.6° | 175.4° |
| C13 | C12 | S1 | H7 | 119.9° | 120.0° |
| C13 | C12 | S1 | H8 | 119.9° | 120.0° |
| C13 | C12 | H7 | H8 | 120.2° | 120.0° |
| C12 | C13 | N5 | H9 | 145.3° | 4.6° |
| C3 | C2 | N1 | C1 | 0.5° | 0.0° |
| C3 | C2 | N1 | O1 | 178.7° | 179.9° |
| C3 | C2 | N1 | H1 | 179.5° | 180.0° |
| C2 | C3 | C5 | H2 | 1.1° | 0.1° |
| S1 | C1 | N1 | C2 | 180.0° | 180.0° |
| S1 | C1 | N1 | H1 | 0.0° | 0.0° |
| C1 | S1 | C12 | H7 | 10.9° | 60.0° |
| C1 | S1 | C12 | H8 | 109.2° | 60.0° |
| N1 | C1 | S1 | C12 | 38.9° | 180.0° |
| C1 | N1 | C2 | H1 | 180.0° | 180.0° |
| C1 | N1 | C2 | O1 | 179.2° | 180.0° |
| N5 | C14 | C19 | C15 | 177.4° | 179.7° |
| N5 | C14 | C19 | C18 | 178.5° | 179.7° |
| N5 | C14 | C15 | C16 | 178.5° | 180.0° |
| N5 | C14 | C15 | H10 | 1.5° | 0.1° |
| N5 | C14 | C19 | H13 | 1.5° | 0.0° |
| C14 | C19 | C18 | H13 | 180.0° | 179.7° |
| C14 | C19 | C18 | C17 | 0.5° | 0.5° |
| C19 | C14 | C15 | C16 | 1.2° | 0.3° |
| C19 | C14 | N5 | H9 | 89.0° | 34.8° |
| C19 | C14 | C15 | H10 | 178.9° | 179.8° |
| C14 | C19 | C18 | H12 | 179.5° | 179.7° |
| C18 | C19 | C14 | C15 | 1.1° | 0.6° |
| C19 | C18 | C17 | H12 | 180.0° | 179.8° |
| C19 | C18 | C17 | C16 | 0.1° | 0.2° |
| C19 | C18 | C17 | BR1 | 179.6° | 179.7° |
| S1 | C12 | H7 | H8 | 120.2° | 120.0° |
| O1 | C2 | N1 | H1 | 0.8° | 0.0° |
| C14 | C15 | C16 | H10 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.6° | 0.0° |
| C15 | C14 | N5 | H9 | 93.7° | 144.9° |
| C14 | C15 | C16 | H11 | 179.4° | 179.9° |
| C15 | C14 | C19 | H13 | 178.9° | 179.7° |
| C18 | C17 | C16 | C15 | 0.0° | 0.1° |
| C18 | C17 | C16 | BR1 | 179.6° | 179.9° |
| C18 | C17 | C16 | H11 | 180.0° | 179.9° |
| C17 | C18 | C19 | H13 | 179.5° | 179.8° |
| C15 | C16 | C17 | H11 | 180.0° | 179.9° |
| C15 | C16 | C17 | BR1 | 179.6° | 180.0° |
| C17 | C16 | C15 | H10 | 179.4° | 179.9° |
| C16 | C17 | C18 | H12 | 179.9° | 180.0° |
| BR1 | C17 | C16 | H11 | 0.4° | 0.1° |
| BR1 | C17 | C18 | H12 | 0.4° | 0.0° |
| H3 | C7 | C8 | H4 | 1.2° | 0.0° |
| H5 | C10 | C11 | H6 | 1.0° | 0.2° |
| H10 | C15 | C16 | H11 | 0.6° | 0.0° |
| H12 | C18 | C19 | H13 | 0.5° | 0.0° |
