XAF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.42Å | Aromatic |
| F1 | C9 | sing | 1.35Å | 1.34Å | |
| C7 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | N1 | sing | 1.35Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.36Å | 1.39Å | Aromatic |
| O3 | C14 | sing | 1.43Å | 1.43Å | |
| C6 | C5 | doub | 1.38Å | 1.44Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.44Å | Aromatic |
| C12 | C15 | sing | 1.48Å | 1.48Å | |
| C12 | C11 | doub | 1.39Å | 1.44Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| C10 | C1 | sing | 1.48Å | 1.51Å | |
| C15 | C17 | sing | 1.42Å | 1.43Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.55Å | |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| N2 | C17 | doub | 1.32Å | 1.34Å | Aromatic |
| C17 | C21 | sing | 1.48Å | 1.50Å | |
| O1 | S1 | doub | 1.42Å | 1.44Å | |
| C4 | S1 | sing | 1.76Å | 1.79Å | |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | S1 | sing | 1.81Å | 1.86Å | |
| C2 | C3 | sing | 1.38Å | 1.43Å | Aromatic |
| S1 | O2 | doub | 1.42Å | 1.48Å | |
| C21 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.42Å | Aromatic |
| N3 | C22 | sing | 1.32Å | 1.36Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.51Å | 1.51Å | |
| C22 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | H4 | sing | 1.08Å | 1.08Å | |
| C23 | H5 | sing | 1.09Å | 1.10Å | |
| C23 | H6 | sing | 1.09Å | 1.10Å | |
| C23 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C6 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| O3 | H20 | sing | 0.97Å | 0.95Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C9 | 119.5° | 120.2° |
| C8 | C7 | C12 | 123.2° | 120.1° |
| C7 | C8 | H1 | 120.2° | 119.9° |
| C8 | C7 | H11 | 118.4° | 120.0° |
| C8 | C9 | F1 | 120.8° | 120.0° |
| C8 | C9 | C10 | 119.9° | 120.1° |
| C9 | C8 | H1 | 120.3° | 119.9° |
| F1 | C9 | C10 | 119.3° | 119.9° |
| C7 | C12 | C15 | 124.4° | 120.1° |
| C7 | C12 | C11 | 114.8° | 119.9° |
| C12 | C7 | H11 | 118.4° | 119.9° |
| C9 | C10 | C11 | 119.0° | 119.8° |
| C9 | C10 | C1 | 121.1° | 120.1° |
| N1 | C16 | C15 | 109.4° | 107.8° |
| C16 | N1 | N2 | 109.2° | 108.4° |
| C16 | N1 | H9 | 125.4° | 125.8° |
| N1 | C16 | H10 | 125.3° | 126.1° |
| C16 | C15 | C12 | 126.3° | 126.3° |
| C16 | C15 | C17 | 103.0° | 107.5° |
| C15 | C16 | H10 | 125.3° | 126.1° |
| O3 | C14 | C13 | 106.0° | 109.4° |
| O3 | C14 | H18 | 110.3° | 109.5° |
| O3 | C14 | H19 | 110.3° | 109.4° |
| C14 | O3 | H20 | 109.5° | 114.0° |
| C5 | C6 | C1 | 119.3° | 119.9° |
| C6 | C5 | C4 | 117.8° | 120.1° |
| C5 | C6 | H12 | 120.4° | 120.1° |
| C6 | C5 | H13 | 121.1° | 120.0° |
| C6 | C1 | C10 | 122.9° | 120.2° |
| C6 | C1 | C2 | 119.6° | 119.7° |
| C1 | C6 | H12 | 120.4° | 120.0° |
| C15 | C12 | C11 | 120.4° | 120.0° |
| C12 | C15 | C17 | 130.3° | 126.2° |
| C12 | C11 | C10 | 123.4° | 119.7° |
| C12 | C11 | H2 | 118.3° | 120.2° |
| N1 | N2 | C17 | 106.8° | 108.4° |
| N2 | N1 | H9 | 125.4° | 125.8° |
| C11 | C10 | C1 | 119.7° | 120.1° |
| C10 | C11 | H2 | 118.3° | 120.1° |
| C10 | C1 | C2 | 116.9° | 120.1° |
| C15 | C17 | N2 | 111.6° | 107.8° |
| C15 | C17 | C21 | 127.0° | 126.1° |
| C14 | C13 | S1 | 112.2° | 109.4° |
| C14 | C13 | H16 | 108.8° | 109.5° |
| C14 | C13 | H17 | 108.8° | 109.5° |
| C13 | C14 | H18 | 110.3° | 109.5° |
| C13 | C14 | H19 | 110.3° | 109.5° |
| C5 | C4 | S1 | 116.2° | 119.9° |
| C5 | C4 | C3 | 125.6° | 120.2° |
| C4 | C5 | H13 | 121.1° | 119.9° |
| C1 | C2 | C3 | 121.0° | 119.8° |
| C1 | C2 | H15 | 119.5° | 120.1° |
| N2 | C17 | C21 | 121.2° | 126.1° |
| C17 | C21 | N3 | 120.1° | 119.7° |
| C17 | C21 | C20 | 118.2° | 119.7° |
| O1 | S1 | C4 | 101.7° | 104.3° |
| O1 | S1 | C13 | 110.9° | 110.6° |
| O1 | S1 | O2 | 126.2° | 121.0° |
| S1 | C4 | C3 | 118.2° | 119.9° |
| C4 | S1 | C13 | 107.4° | 104.4° |
| C4 | S1 | O2 | 107.8° | 104.3° |
| C4 | C3 | C2 | 116.4° | 120.2° |
| C4 | C3 | H14 | 121.8° | 119.9° |
| C13 | S1 | O2 | 101.9° | 110.5° |
| S1 | C13 | H16 | 108.8° | 109.5° |
| S1 | C13 | H17 | 108.8° | 109.4° |
| C2 | C3 | H14 | 121.8° | 119.9° |
| C3 | C2 | H15 | 119.5° | 120.1° |
| N3 | C21 | C20 | 121.7° | 120.5° |
| C21 | N3 | C22 | 117.3° | 121.6° |
| C21 | C20 | C19 | 120.8° | 119.1° |
| C21 | C20 | H3 | 119.6° | 120.4° |
| N3 | C22 | C23 | 117.7° | 119.5° |
| N3 | C22 | C18 | 123.2° | 120.9° |
| C20 | C19 | C18 | 116.2° | 118.5° |
| C19 | C20 | H3 | 119.6° | 120.5° |
| C20 | C19 | H4 | 121.9° | 120.7° |
| C23 | C22 | C18 | 119.1° | 119.5° |
| C22 | C23 | H5 | 109.5° | 109.4° |
| C22 | C23 | H6 | 109.5° | 109.5° |
| C22 | C23 | H7 | 109.5° | 109.5° |
| C22 | C18 | C19 | 120.7° | 119.4° |
| C22 | C18 | H8 | 119.6° | 120.4° |
| C18 | C19 | H4 | 121.9° | 120.8° |
| C19 | C18 | H8 | 119.7° | 120.3° |
| H5 | C23 | H6 | 109.5° | 109.4° |
| H5 | C23 | H7 | 109.5° | 109.5° |
| H6 | C23 | H7 | 109.4° | 109.5° |
| H16 | C13 | H17 | 109.5° | 109.5° |
| H18 | C14 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C9 | H1 | 180.0° | 180.0° |
| C7 | C8 | C9 | F1 | 178.8° | 180.0° |
| C8 | C7 | C12 | H11 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 1.9° | 0.3° |
| C8 | C7 | C12 | C15 | 176.9° | 180.0° |
| C8 | C7 | C12 | C11 | 3.3° | 0.2° |
| C8 | C9 | F1 | C10 | 179.3° | 179.7° |
| C9 | C8 | C7 | C12 | 2.2° | 0.1° |
| C8 | C9 | C10 | C11 | 3.0° | 0.3° |
| C8 | C9 | C10 | C1 | 177.7° | 179.8° |
| C9 | C8 | C7 | H11 | 177.8° | 180.0° |
| F1 | C9 | C10 | C11 | 177.7° | 180.0° |
| F1 | C9 | C10 | C1 | 3.0° | 0.0° |
| F1 | C9 | C8 | H1 | 1.2° | 0.0° |
| C7 | C12 | C15 | C16 | 41.2° | 129.5° |
| C7 | C12 | C15 | C11 | 173.2° | 179.8° |
| C7 | C12 | C11 | C10 | 4.4° | 0.2° |
| C7 | C12 | C15 | C17 | 147.0° | 50.2° |
| C12 | C7 | C8 | H1 | 177.8° | 180.0° |
| C7 | C12 | C11 | H2 | 175.6° | 179.8° |
| C9 | C10 | C1 | C6 | 38.1° | 130.3° |
| C9 | C10 | C11 | C12 | 4.4° | 0.0° |
| C9 | C10 | C11 | C1 | 174.8° | 180.0° |
| C9 | C10 | C1 | C2 | 150.0° | 50.1° |
| C10 | C9 | C8 | H1 | 178.1° | 179.7° |
| C9 | C10 | C11 | H2 | 175.6° | 180.0° |
| N1 | C16 | C15 | H10 | 180.0° | 179.7° |
| N1 | C16 | C15 | C12 | 174.7° | 179.9° |
| C16 | N1 | N2 | H9 | 180.0° | 179.8° |
| N1 | C16 | C15 | C17 | 1.2° | 0.3° |
| C16 | N1 | N2 | C17 | 2.3° | 0.3° |
| C16 | C15 | C12 | C17 | 171.7° | 179.7° |
| C16 | C15 | C12 | C11 | 132.0° | 50.3° |
| C15 | C16 | N1 | N2 | 0.6° | 0.4° |
| C16 | C15 | C17 | N2 | 2.7° | 0.2° |
| C16 | C15 | C17 | C21 | 178.2° | 179.8° |
| C15 | C16 | N1 | H9 | 179.4° | 179.9° |
| O3 | C14 | C13 | H18 | 119.5° | 120.0° |
| O3 | C14 | C13 | H19 | 119.5° | 119.9° |
| O3 | C14 | C13 | S1 | 89.6° | 180.0° |
| O3 | C14 | C13 | H16 | 30.9° | 60.0° |
| O3 | C14 | C13 | H17 | 150.1° | 60.1° |
| O3 | C14 | H18 | H19 | 121.6° | 120.0° |
| C5 | C6 | C1 | H12 | 180.0° | 179.9° |
| C5 | C6 | C1 | C10 | 175.2° | 180.0° |
| C6 | C5 | C4 | H13 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 3.6° | 0.3° |
| C6 | C5 | C4 | S1 | 178.7° | 180.0° |
| C6 | C5 | C4 | C3 | 0.6° | 0.0° |
| C6 | C1 | C10 | C11 | 136.6° | 49.7° |
| C6 | C1 | C10 | C2 | 171.9° | 179.6° |
| C1 | C6 | C5 | C4 | 0.1° | 0.1° |
| C6 | C1 | C2 | C3 | 6.5° | 0.6° |
| C1 | C6 | C5 | H13 | 179.9° | 179.9° |
| C6 | C1 | C2 | H15 | 173.5° | 179.7° |
| C15 | C12 | C11 | C10 | 178.2° | 180.0° |
| C12 | C15 | C17 | N2 | 175.9° | 180.0° |
| C12 | C15 | C17 | C21 | 8.6° | 0.0° |
| C15 | C12 | C11 | H2 | 1.7° | 0.0° |
| C15 | C12 | C7 | H11 | 3.2° | 0.0° |
| C12 | C15 | C16 | H10 | 5.2° | 0.2° |
| C12 | C11 | C10 | H2 | 180.0° | 180.0° |
| C12 | C11 | C10 | C1 | 179.2° | 180.0° |
| C11 | C12 | C15 | C17 | 39.8° | 130.0° |
| C11 | C12 | C7 | H11 | 176.7° | 179.8° |
| N1 | N2 | C17 | C15 | 3.1° | 0.1° |
| N1 | N2 | C17 | C21 | 179.0° | 180.0° |
| N2 | N1 | C16 | H10 | 179.4° | 179.9° |
| C11 | C10 | C1 | C2 | 35.3° | 130.0° |
| C10 | C1 | C2 | C3 | 178.6° | 179.8° |
| C1 | C10 | C11 | H2 | 0.8° | 0.0° |
| C10 | C1 | C6 | H12 | 4.7° | 0.1° |
| C10 | C1 | C2 | H15 | 1.4° | 0.1° |
| C15 | C17 | N2 | C21 | 175.8° | 179.9° |
| C15 | C17 | C21 | N3 | 86.2° | 25.0° |
| C15 | C17 | C21 | C20 | 92.8° | 155.2° |
| C17 | C15 | C16 | H10 | 178.8° | 180.0° |
| C14 | C13 | S1 | O1 | 39.5° | 68.4° |
| C14 | C13 | S1 | C4 | 70.8° | 180.0° |
| C14 | C13 | S1 | H16 | 120.4° | 120.0° |
| C14 | C13 | S1 | H17 | 120.4° | 119.9° |
| C14 | C13 | S1 | O2 | 176.1° | 68.4° |
| C14 | C13 | H16 | H17 | 118.8° | 120.0° |
| C13 | C14 | H18 | H19 | 121.6° | 120.0° |
| C13 | C14 | O3 | H20 | 180.0° | 180.0° |
| C5 | C4 | S1 | O1 | 31.2° | 153.9° |
| C5 | C4 | S1 | C3 | 178.3° | 179.9° |
| C5 | C4 | S1 | C13 | 85.3° | 90.0° |
| C5 | C4 | C3 | C2 | 2.1° | 0.3° |
| C5 | C4 | S1 | O2 | 165.6° | 26.1° |
| C4 | C5 | C6 | H12 | 179.9° | 180.0° |
| C5 | C4 | C3 | H14 | 177.8° | 180.0° |
| C1 | C2 | C3 | C4 | 5.7° | 0.6° |
| C1 | C2 | C3 | H15 | 180.0° | 179.7° |
| C2 | C1 | C6 | H12 | 176.4° | 179.7° |
| C1 | C2 | C3 | H14 | 174.3° | 179.7° |
| N2 | C17 | C21 | N3 | 98.6° | 155.0° |
| N2 | C17 | C21 | C20 | 82.4° | 24.7° |
| C17 | N2 | N1 | H9 | 177.7° | 180.0° |
| C17 | C21 | N3 | C20 | 179.0° | 179.7° |
| C17 | C21 | N3 | C22 | 179.9° | 180.0° |
| C17 | C21 | C20 | C19 | 179.6° | 180.0° |
| C17 | C21 | C20 | H3 | 0.4° | 0.0° |
| O1 | S1 | C4 | C13 | 116.6° | 116.1° |
| O1 | S1 | C4 | O2 | 134.4° | 127.9° |
| O1 | S1 | C4 | C3 | 150.5° | 26.0° |
| O1 | S1 | C13 | O2 | 136.5° | 136.8° |
| O1 | S1 | C13 | H16 | 159.9° | 171.6° |
| O1 | S1 | C13 | H17 | 80.9° | 51.6° |
| C4 | S1 | C13 | O2 | 113.2° | 111.6° |
| S1 | C4 | C3 | C2 | 176.0° | 179.8° |
| S1 | C4 | C5 | H13 | 1.3° | 0.0° |
| S1 | C4 | C3 | H14 | 4.1° | 0.0° |
| C4 | S1 | C13 | H16 | 49.6° | 60.0° |
| C4 | S1 | C13 | H17 | 168.8° | 60.0° |
| C3 | C4 | S1 | C13 | 93.0° | 90.0° |
| C4 | C3 | C2 | H14 | 180.0° | 179.7° |
| C3 | C4 | S1 | O2 | 16.1° | 153.9° |
| C3 | C4 | C5 | H13 | 179.5° | 179.9° |
| C4 | C3 | C2 | H15 | 174.3° | 179.7° |
| S1 | C13 | H16 | H17 | 118.7° | 120.0° |
| S1 | C13 | C14 | H18 | 151.0° | 60.0° |
| S1 | C13 | C14 | H19 | 29.9° | 60.1° |
| O2 | S1 | C13 | H16 | 63.5° | 51.6° |
| O2 | S1 | C13 | H17 | 55.7° | 171.7° |
| N3 | C21 | C20 | C19 | 0.6° | 0.3° |
| C21 | N3 | C22 | C23 | 179.7° | 180.0° |
| C21 | N3 | C22 | C18 | 1.3° | 0.0° |
| N3 | C21 | C20 | H3 | 179.4° | 179.8° |
| C20 | C21 | N3 | C22 | 1.1° | 0.3° |
| C21 | C20 | C19 | H3 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.3° | 0.0° |
| C21 | C20 | C19 | H4 | 179.7° | 180.0° |
| N3 | C22 | C23 | C18 | 179.1° | 180.0° |
| N3 | C22 | C18 | C19 | 1.0° | 0.3° |
| N3 | C22 | C23 | H5 | 0.0° | 90.0° |
| N3 | C22 | C23 | H6 | 120.0° | 150.0° |
| N3 | C22 | C23 | H7 | 120.0° | 29.9° |
| N3 | C22 | C18 | H8 | 179.1° | 180.0° |
| C20 | C19 | C18 | C22 | 0.4° | 0.3° |
| C20 | C19 | C18 | H4 | 180.0° | 180.0° |
| C20 | C19 | C18 | H8 | 179.6° | 180.0° |
| C23 | C22 | C18 | C19 | 180.0° | 179.7° |
| C22 | C23 | H5 | H6 | 120.0° | 120.0° |
| C22 | C23 | H5 | H7 | 120.0° | 120.0° |
| C22 | C23 | H6 | H7 | 120.0° | 120.1° |
| C23 | C22 | C18 | H8 | 0.0° | 0.0° |
| C22 | C18 | C19 | H8 | 180.0° | 179.7° |
| C22 | C18 | C19 | H4 | 179.6° | 179.7° |
| C18 | C22 | C23 | H5 | 179.1° | 90.0° |
| C18 | C22 | C23 | H6 | 59.1° | 30.0° |
| C18 | C22 | C23 | H7 | 60.9° | 150.0° |
| C18 | C19 | C20 | H3 | 179.7° | 180.0° |
| H1 | C8 | C7 | H11 | 2.2° | 0.0° |
| H3 | C20 | C19 | H4 | 0.3° | 0.0° |
| H4 | C19 | C18 | H8 | 0.4° | 0.0° |
| H5 | C23 | H6 | H7 | 120.0° | 120.0° |
| H12 | C6 | C5 | H13 | 0.2° | 0.0° |
| H14 | C3 | C2 | H15 | 5.7° | 0.0° |
| H16 | C13 | C14 | H18 | 88.6° | 180.0° |
| H16 | C13 | C14 | H19 | 150.3° | 59.9° |
| H17 | C13 | C14 | H18 | 30.6° | 59.9° |
| H17 | C13 | C14 | H19 | 90.5° | 180.0° |
| H18 | C14 | O3 | H20 | 60.6° | 60.0° |
| H19 | C14 | O3 | H20 | 60.5° | 60.1° |
| H9 | N1 | C16 | H10 | 0.6° | 0.2° |
