6AF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | N6 | doub | 1.32Å | 1.30Å | Aromatic |
| C7 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| BR1 | C2 | sing | 1.89Å | 1.90Å | |
| N6 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.37Å | Aromatic |
| C5 | N8 | sing | 1.38Å | 1.32Å | |
| C5 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C3 | N4 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | O21 | sing | 1.36Å | 1.37Å | |
| N8 | C9 | sing | 1.40Å | 1.33Å | |
| O21 | C22 | sing | 1.43Å | 1.45Å | |
| C25 | C23 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.53Å | 1.58Å | |
| C22 | C26 | sing | 1.53Å | 1.53Å | |
| C23 | O24 | sing | 1.43Å | 1.49Å | |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | S15 | sing | 1.76Å | 1.74Å | |
| N16 | S15 | doub | 1.49Å | 1.62Å | |
| S15 | O17 | doub | 1.42Å | 1.50Å | |
| S15 | C18 | sing | 1.81Å | 1.81Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C18 | C20 | sing | 1.53Å | 1.54Å | |
| C19 | C20 | sing | 1.53Å | 1.55Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| N16 | H13 | sing | 0.97Å | 1.00Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| N8 | H18 | sing | 0.97Å | 1.00Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| O24 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C7 | C2 | 116.2° | 119.2° |
| C7 | N6 | C5 | 123.4° | 121.0° |
| N6 | C7 | H1 | 121.9° | 120.4° |
| C7 | C2 | BR1 | 122.1° | 120.7° |
| C7 | C2 | C3 | 121.6° | 118.5° |
| C2 | C7 | H1 | 121.9° | 120.4° |
| BR1 | C2 | C3 | 116.3° | 120.8° |
| N6 | C5 | N8 | 117.0° | 119.2° |
| N6 | C5 | N4 | 120.7° | 121.6° |
| C2 | C3 | N4 | 118.7° | 119.1° |
| C2 | C3 | O21 | 117.2° | 120.4° |
| N8 | C5 | N4 | 122.3° | 119.2° |
| C5 | N8 | C9 | 128.4° | 120.0° |
| C5 | N8 | H18 | 115.8° | 120.0° |
| C5 | N4 | C3 | 119.5° | 120.7° |
| N4 | C3 | O21 | 124.1° | 120.5° |
| C3 | O21 | C22 | 115.7° | 117.0° |
| N8 | C9 | C10 | 115.7° | 120.1° |
| N8 | C9 | C14 | 125.5° | 120.1° |
| C9 | N8 | H18 | 115.8° | 120.0° |
| O21 | C22 | C23 | 111.4° | 109.5° |
| O21 | C22 | C26 | 106.7° | 109.5° |
| O21 | C22 | H6 | 108.0° | 109.5° |
| C25 | C23 | C22 | 111.8° | 109.5° |
| C25 | C23 | O24 | 123.9° | 109.5° |
| C25 | C23 | H19 | 107.0° | 109.5° |
| C23 | C25 | H20 | 109.5° | 109.5° |
| C23 | C25 | H21 | 109.5° | 109.5° |
| C23 | C25 | H22 | 109.5° | 109.5° |
| C10 | C9 | C14 | 118.9° | 119.9° |
| C9 | C10 | C11 | 121.8° | 119.9° |
| C9 | C10 | H2 | 119.1° | 120.0° |
| C9 | C14 | C13 | 119.3° | 119.9° |
| C9 | C14 | H16 | 120.3° | 120.0° |
| C10 | C11 | C12 | 119.0° | 120.1° |
| C11 | C10 | H2 | 119.1° | 120.0° |
| C10 | C11 | H17 | 120.5° | 120.0° |
| C23 | C22 | C26 | 116.8° | 109.5° |
| C22 | C23 | O24 | 98.9° | 109.5° |
| C23 | C22 | H6 | 106.4° | 109.5° |
| C22 | C23 | H19 | 106.5° | 109.5° |
| C26 | C22 | H6 | 107.1° | 109.4° |
| C22 | C26 | H7 | 109.5° | 109.5° |
| C22 | C26 | H8 | 109.4° | 109.5° |
| C22 | C26 | H9 | 109.5° | 109.5° |
| O24 | C23 | H19 | 107.5° | 109.4° |
| C23 | O24 | H23 | 109.5° | 114.0° |
| C14 | C13 | C12 | 120.2° | 120.1° |
| C14 | C13 | H3 | 119.9° | 120.0° |
| C13 | C14 | H16 | 120.3° | 120.0° |
| C11 | C12 | C13 | 120.7° | 120.1° |
| C11 | C12 | S15 | 118.7° | 119.9° |
| C12 | C11 | H17 | 120.5° | 120.0° |
| C13 | C12 | S15 | 120.5° | 119.9° |
| C12 | C13 | H3 | 119.9° | 119.9° |
| C12 | S15 | N16 | 107.8° | 108.7° |
| C12 | S15 | O17 | 112.1° | 108.3° |
| C12 | S15 | C18 | 111.7° | 108.3° |
| N16 | S15 | O17 | 108.7° | 108.4° |
| N16 | S15 | C18 | 108.9° | 108.3° |
| S15 | N16 | H13 | 112.0° | 120.0° |
| O17 | S15 | C18 | 107.6° | 114.7° |
| S15 | C18 | C19 | 110.1° | 117.5° |
| S15 | C18 | C20 | 116.6° | 117.5° |
| S15 | C18 | H12 | 115.9° | 115.6° |
| C19 | C18 | C20 | 60.5° | 60.0° |
| C18 | C19 | C20 | 60.0° | 60.0° |
| C18 | C19 | H10 | 120.0° | 117.5° |
| C18 | C19 | H11 | 120.0° | 117.6° |
| C19 | C18 | H12 | 121.0° | 117.5° |
| C18 | C20 | C19 | 59.6° | 60.0° |
| C18 | C20 | H4 | 120.1° | 117.5° |
| C18 | C20 | H5 | 120.1° | 117.5° |
| C20 | C18 | H12 | 120.9° | 117.5° |
| C19 | C20 | H4 | 120.0° | 117.4° |
| C19 | C20 | H5 | 120.1° | 117.5° |
| C20 | C19 | H10 | 120.0° | 117.4° |
| C20 | C19 | H11 | 120.0° | 117.5° |
| H4 | C20 | H5 | 109.5° | 115.6° |
| H7 | C26 | H8 | 109.5° | 109.5° |
| H7 | C26 | H9 | 109.5° | 109.5° |
| H8 | C26 | H9 | 109.5° | 109.5° |
| H10 | C19 | H11 | 109.5° | 115.5° |
| H20 | C25 | H21 | 109.5° | 109.4° |
| H20 | C25 | H22 | 109.4° | 109.5° |
| H21 | C25 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C7 | C2 | H1 | 180.0° | 180.0° |
| N6 | C7 | C2 | BR1 | 177.1° | 180.0° |
| N6 | C7 | C2 | C3 | 0.6° | 0.3° |
| C7 | N6 | C5 | N8 | 178.5° | 179.9° |
| C7 | N6 | C5 | N4 | 0.4° | 0.3° |
| C7 | C2 | BR1 | C3 | 176.7° | 179.7° |
| C2 | C7 | N6 | C5 | 0.3° | 0.0° |
| C7 | C2 | C3 | N4 | 1.5° | 0.3° |
| C7 | C2 | C3 | O21 | 177.5° | 180.0° |
| BR1 | C2 | C3 | N4 | 178.2° | 180.0° |
| BR1 | C2 | C3 | O21 | 0.8° | 0.3° |
| BR1 | C2 | C7 | H1 | 2.9° | 0.0° |
| N6 | C5 | N8 | N4 | 178.8° | 179.7° |
| N6 | C5 | N4 | C3 | 0.5° | 0.3° |
| N6 | C5 | N8 | C9 | 167.6° | 5.3° |
| C5 | N6 | C7 | H1 | 179.6° | 180.0° |
| N6 | C5 | N8 | H18 | 12.3° | 174.7° |
| C2 | C3 | N4 | C5 | 1.4° | 0.0° |
| C2 | C3 | N4 | O21 | 178.9° | 179.7° |
| C2 | C3 | O21 | C22 | 160.9° | 180.0° |
| C3 | C2 | C7 | H1 | 179.4° | 179.7° |
| N8 | C5 | N4 | C3 | 179.3° | 180.0° |
| C5 | N8 | C9 | H18 | 180.0° | 180.0° |
| C5 | N8 | C9 | C10 | 174.7° | 33.4° |
| C5 | N8 | C9 | C14 | 4.2° | 146.6° |
| C5 | N4 | C3 | O21 | 177.5° | 179.7° |
| N4 | C5 | N8 | C9 | 13.5° | 174.4° |
| N4 | C5 | N8 | H18 | 166.5° | 5.6° |
| N4 | C3 | O21 | C22 | 18.0° | 0.3° |
| C3 | O21 | C22 | C23 | 143.5° | 150.0° |
| C3 | O21 | C22 | C26 | 88.0° | 90.0° |
| C3 | O21 | C22 | H6 | 26.9° | 29.9° |
| N8 | C9 | C10 | C14 | 178.9° | 180.0° |
| N8 | C9 | C10 | C11 | 178.3° | 180.0° |
| N8 | C9 | C14 | C13 | 179.2° | 179.5° |
| N8 | C9 | C10 | H2 | 1.7° | 0.2° |
| N8 | C9 | C14 | H16 | 0.8° | 0.2° |
| O21 | C22 | C23 | C25 | 58.0° | 55.0° |
| O21 | C22 | C23 | C26 | 122.9° | 120.0° |
| O21 | C22 | C23 | H6 | 117.5° | 120.0° |
| O21 | C22 | C26 | H6 | 115.5° | 120.0° |
| O21 | C22 | C23 | O24 | 74.2° | 65.0° |
| O21 | C22 | C26 | H7 | 180.0° | 60.0° |
| O21 | C22 | C26 | H8 | 60.0° | 180.0° |
| O21 | C22 | C26 | H9 | 60.0° | 60.0° |
| O21 | C22 | C23 | H19 | 174.5° | 175.0° |
| C25 | C23 | C22 | O24 | 132.2° | 120.0° |
| C25 | C23 | C22 | H19 | 116.5° | 120.1° |
| C25 | C23 | C22 | C26 | 179.1° | 175.0° |
| C25 | C23 | O24 | H19 | 125.5° | 120.0° |
| C25 | C23 | C22 | H6 | 59.5° | 65.1° |
| C23 | C25 | H20 | H21 | 120.0° | 119.9° |
| C23 | C25 | H20 | H22 | 120.0° | 120.0° |
| C23 | C25 | H21 | H22 | 120.0° | 120.1° |
| C25 | C23 | O24 | H23 | 180.0° | 60.0° |
| C9 | C10 | C11 | H2 | 180.0° | 179.8° |
| C10 | C9 | C14 | C13 | 0.4° | 0.5° |
| C9 | C10 | C11 | C12 | 1.9° | 0.2° |
| C10 | C9 | C14 | H16 | 179.6° | 179.7° |
| C9 | C10 | C11 | H17 | 178.1° | 179.7° |
| C10 | C9 | N8 | H18 | 5.4° | 146.6° |
| C14 | C9 | C10 | C11 | 0.6° | 0.0° |
| C9 | C14 | C13 | H16 | 180.0° | 179.2° |
| C9 | C14 | C13 | C12 | 0.2° | 0.8° |
| C14 | C9 | C10 | H2 | 179.4° | 179.8° |
| C9 | C14 | C13 | H3 | 179.8° | 179.2° |
| C14 | C9 | N8 | H18 | 175.8° | 33.4° |
| C10 | C11 | C12 | H17 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 2.1° | 0.1° |
| C10 | C11 | C12 | S15 | 176.9° | 179.4° |
| C23 | C22 | C26 | H6 | 119.2° | 120.0° |
| C22 | C23 | O24 | H19 | 110.5° | 120.0° |
| C23 | C22 | C26 | H7 | 54.7° | 180.0° |
| C23 | C22 | C26 | H8 | 65.3° | 60.0° |
| C23 | C22 | C26 | H9 | 174.7° | 60.0° |
| C22 | C23 | C25 | H20 | 180.0° | 180.0° |
| C22 | C23 | C25 | H21 | 60.0° | 60.1° |
| C22 | C23 | C25 | H22 | 60.0° | 60.0° |
| C22 | C23 | O24 | H23 | 56.0° | 180.0° |
| C26 | C22 | C23 | O24 | 48.7° | 55.0° |
| C22 | C26 | H7 | H8 | 120.0° | 120.0° |
| C22 | C26 | H7 | H9 | 120.0° | 120.0° |
| C22 | C26 | H8 | H9 | 120.0° | 120.0° |
| C26 | C22 | C23 | H19 | 62.5° | 64.9° |
| O24 | C23 | C22 | H6 | 168.3° | 175.0° |
| O24 | C23 | C25 | H20 | 61.9° | 60.0° |
| O24 | C23 | C25 | H21 | 178.0° | 180.0° |
| O24 | C23 | C25 | H22 | 58.0° | 60.0° |
| C14 | C13 | C12 | C11 | 1.1° | 0.6° |
| C14 | C13 | C12 | H3 | 180.0° | 180.0° |
| C14 | C13 | C12 | S15 | 177.9° | 179.9° |
| C11 | C12 | C13 | S15 | 179.0° | 179.3° |
| C11 | C12 | S15 | N16 | 101.6° | 146.9° |
| C11 | C12 | S15 | O17 | 17.9° | 95.5° |
| C11 | C12 | S15 | C18 | 138.8° | 29.4° |
| C12 | C11 | C10 | H2 | 178.1° | 180.0° |
| C11 | C12 | C13 | H3 | 178.9° | 179.4° |
| C13 | C12 | S15 | N16 | 77.4° | 32.4° |
| C13 | C12 | S15 | O17 | 163.0° | 85.1° |
| C13 | C12 | S15 | C18 | 42.2° | 149.9° |
| C12 | C13 | C14 | H16 | 179.8° | 180.0° |
| C13 | C12 | C11 | H17 | 177.8° | 179.9° |
| C12 | S15 | N16 | O17 | 121.7° | 117.5° |
| C12 | S15 | N16 | C18 | 121.4° | 117.5° |
| C12 | S15 | O17 | C18 | 123.2° | 121.1° |
| C12 | S15 | C18 | C19 | 103.2° | 180.0° |
| C12 | S15 | C18 | C20 | 169.3° | 111.4° |
| S15 | C12 | C13 | H3 | 2.1° | 0.0° |
| C12 | S15 | C18 | H12 | 38.8° | 34.3° |
| C12 | S15 | N16 | H13 | 121.7° | 117.5° |
| S15 | C12 | C11 | H17 | 3.1° | 0.7° |
| N16 | S15 | O17 | C18 | 117.7° | 121.1° |
| N16 | S15 | C18 | C19 | 137.9° | 62.3° |
| N16 | S15 | C18 | C20 | 71.7° | 6.3° |
| N16 | S15 | C18 | H12 | 80.1° | 152.1° |
| O17 | S15 | C18 | C19 | 20.2° | 58.9° |
| O17 | S15 | C18 | C20 | 45.9° | 127.5° |
| O17 | S15 | C18 | H12 | 162.2° | 86.8° |
| O17 | S15 | N16 | H13 | 0.0° | 0.0° |
| S15 | C18 | C19 | C20 | 109.9° | 107.5° |
| S15 | C18 | C19 | H12 | 139.7° | 145.0° |
| S15 | C18 | C20 | H12 | 150.3° | 145.1° |
| S15 | C18 | C20 | H4 | 10.2° | 145.1° |
| S15 | C18 | C20 | H5 | 151.6° | 0.0° |
| S15 | C18 | C19 | H10 | 140.6° | 0.1° |
| S15 | C18 | C19 | H11 | 0.4° | 145.0° |
| C18 | S15 | N16 | H13 | 116.9° | 125.0° |
| C19 | C18 | C20 | H12 | 110.6° | 107.5° |
| C18 | C19 | C20 | H10 | 109.5° | 107.5° |
| C18 | C19 | C20 | H11 | 109.4° | 107.6° |
| C19 | C18 | C20 | H4 | 109.3° | 107.4° |
| C19 | C18 | C20 | H5 | 109.3° | 107.5° |
| C18 | C19 | H10 | H11 | 144.7° | 145.8° |
| C18 | C20 | H4 | H5 | 145.0° | 145.8° |
| C19 | C20 | H4 | H5 | 144.9° | 145.6° |
| C20 | C19 | H10 | H11 | 144.8° | 145.6° |
| H2 | C10 | C11 | H17 | 1.9° | 0.1° |
| H3 | C13 | C14 | H16 | 0.2° | 0.1° |
| H4 | C20 | C19 | H10 | 141.2° | 145.0° |
| H4 | C20 | C19 | H11 | 0.1° | 0.1° |
| H4 | C20 | C18 | H12 | 140.1° | 0.0° |
| H5 | C20 | C19 | H10 | 0.1° | 0.0° |
| H5 | C20 | C19 | H11 | 141.2° | 144.9° |
| H5 | C20 | C18 | H12 | 1.2° | 145.1° |
| H6 | C22 | C26 | H7 | 64.5° | 60.0° |
| H6 | C22 | C26 | H8 | 175.5° | 60.0° |
| H6 | C22 | C26 | H9 | 55.5° | 180.0° |
| H6 | C22 | C23 | H19 | 57.0° | 55.0° |
| H7 | C26 | H8 | H9 | 120.0° | 120.0° |
| H10 | C19 | C18 | H12 | 0.9° | 145.1° |
| H11 | C19 | C18 | H12 | 140.2° | 0.1° |
| H19 | C23 | C25 | H20 | 63.8° | 59.9° |
| H19 | C23 | C25 | H21 | 56.2° | 60.0° |
| H19 | C23 | C25 | H22 | 176.2° | 180.0° |
| H19 | C23 | O24 | H23 | 54.5° | 60.0° |
| H20 | C25 | H21 | H22 | 120.0° | 120.0° |
