A1JF3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S16 | C17 | sing | 1.76Å | 1.69Å | Aromatic |
| S16 | C15 | sing | 1.76Å | 1.73Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C14 | C13 | sing | 1.53Å | 1.51Å | |
| C17 | C18 | doub | 1.33Å | 1.37Å | Aromatic |
| C15 | C19 | doub | 1.35Å | 1.36Å | Aromatic |
| C13 | N12 | sing | 1.47Å | 1.50Å | |
| C18 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C19 | C20 | sing | 1.52Å | 1.50Å | |
| N12 | C20 | sing | 1.47Å | 1.51Å | |
| N12 | C10 | sing | 1.47Å | 1.47Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C9 | N8 | sing | 1.46Å | 1.45Å | |
| N8 | C6 | sing | 1.35Å | 1.33Å | |
| O21 | C2 | sing | 1.34Å | 1.37Å | Aromatic |
| O21 | C5 | sing | 1.35Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.48Å | |
| C6 | C5 | sing | 1.47Å | 1.47Å | |
| C6 | O7 | doub | 1.22Å | 1.23Å | |
| C2 | C3 | doub | 1.35Å | 1.34Å | Aromatic |
| C5 | C4 | doub | 1.37Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11C | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| N8 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | S16 | C15 | 92.0° | 91.0° |
| S16 | C17 | C18 | 112.3° | 109.6° |
| S16 | C17 | H17 | 123.9° | 125.2° |
| S16 | C15 | C14 | 124.1° | 126.0° |
| S16 | C15 | C19 | 111.0° | 110.1° |
| C15 | C14 | C13 | 109.6° | 108.1° |
| C14 | C15 | C19 | 124.9° | 123.9° |
| C15 | C14 | H14A | 109.5° | 109.8° |
| C15 | C14 | H14B | 109.4° | 109.7° |
| C14 | C13 | N12 | 112.2° | 109.1° |
| C14 | C13 | H13B | 108.8° | 109.5° |
| C14 | C13 | H13A | 108.8° | 109.6° |
| C13 | C14 | H14A | 109.4° | 109.7° |
| C13 | C14 | H14B | 109.5° | 109.7° |
| C17 | C18 | C19 | 112.1° | 115.7° |
| C18 | C17 | H17 | 123.8° | 125.2° |
| C17 | C18 | H18 | 124.0° | 122.2° |
| C15 | C19 | C18 | 112.6° | 113.6° |
| C15 | C19 | C20 | 122.3° | 122.1° |
| C13 | N12 | C20 | 110.7° | 111.3° |
| C13 | N12 | C10 | 113.3° | 111.0° |
| N12 | C13 | H13B | 108.8° | 109.6° |
| N12 | C13 | H13A | 108.8° | 109.5° |
| C18 | C19 | C20 | 125.1° | 124.3° |
| C19 | C18 | H18 | 123.9° | 122.2° |
| C19 | C20 | N12 | 109.5° | 108.6° |
| C19 | C20 | H20B | 109.4° | 109.6° |
| C19 | C20 | H20A | 109.5° | 109.7° |
| C20 | N12 | C10 | 115.6° | 111.0° |
| N12 | C20 | H20B | 109.5° | 109.6° |
| N12 | C20 | H20A | 109.5° | 109.6° |
| N12 | C10 | C9 | 112.6° | 109.5° |
| N12 | C10 | C11 | 111.3° | 109.4° |
| N12 | C10 | H10 | 106.9° | 109.4° |
| C9 | C10 | C11 | 112.9° | 109.5° |
| C10 | C9 | N8 | 104.4° | 109.5° |
| C9 | C10 | H10 | 106.4° | 109.5° |
| C10 | C9 | H9B | 110.7° | 109.4° |
| C10 | C9 | H9A | 110.7° | 109.5° |
| C11 | C10 | H10 | 106.4° | 109.5° |
| C10 | C11 | H11A | 109.5° | 109.5° |
| C10 | C11 | H11C | 109.5° | 109.4° |
| C10 | C11 | H11B | 109.4° | 109.5° |
| C9 | N8 | C6 | 123.0° | 120.0° |
| N8 | C9 | H9B | 110.7° | 109.5° |
| N8 | C9 | H9A | 110.7° | 109.5° |
| C9 | N8 | H8 | 118.5° | 120.0° |
| N8 | C6 | C5 | 115.9° | 120.0° |
| N8 | C6 | O7 | 122.5° | 120.0° |
| C6 | N8 | H8 | 118.5° | 120.0° |
| C2 | O21 | C5 | 106.6° | 109.4° |
| O21 | C2 | C1 | 115.8° | 125.6° |
| O21 | C2 | C3 | 109.7° | 108.7° |
| O21 | C5 | C6 | 117.7° | 125.9° |
| O21 | C5 | C4 | 109.6° | 108.0° |
| C1 | C2 | C3 | 134.5° | 125.6° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.4° |
| C2 | C1 | H1C | 109.4° | 109.5° |
| C5 | C6 | O7 | 120.7° | 119.9° |
| C6 | C5 | C4 | 132.6° | 126.0° |
| C2 | C3 | C4 | 107.4° | 107.1° |
| C2 | C3 | H3 | 126.4° | 126.4° |
| C5 | C4 | C3 | 106.8° | 106.7° |
| C5 | C4 | H4 | 126.6° | 126.6° |
| C3 | C4 | H4 | 126.6° | 126.7° |
| C4 | C3 | H3 | 126.3° | 126.4° |
| H13B | C13 | H13A | 109.5° | 109.5° |
| H20B | C20 | H20A | 109.5° | 109.6° |
| H1B | C1 | H1A | 109.5° | 109.5° |
| H1B | C1 | H1C | 109.5° | 109.5° |
| H1A | C1 | H1C | 109.5° | 109.5° |
| H11A | C11 | H11C | 109.5° | 109.5° |
| H11A | C11 | H11B | 109.5° | 109.5° |
| H11C | C11 | H11B | 109.5° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.8° |
| H9B | C9 | H9A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | S16 | C15 | C14 | 178.6° | 179.9° |
| S16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C17 | S16 | C15 | C19 | 0.0° | 0.0° |
| S16 | C17 | C18 | C19 | 0.0° | 0.0° |
| S16 | C17 | C18 | H18 | 180.0° | 180.0° |
| S16 | C15 | C14 | C19 | 178.4° | 180.0° |
| S16 | C15 | C14 | C13 | 170.3° | 164.5° |
| C15 | S16 | C17 | C18 | 0.0° | 0.0° |
| S16 | C15 | C19 | C18 | 0.0° | 0.1° |
| S16 | C15 | C19 | C20 | 178.6° | 179.9° |
| C15 | S16 | C17 | H17 | 180.0° | 179.9° |
| S16 | C15 | C14 | H14A | 50.3° | 75.9° |
| S16 | C15 | C14 | H14B | 69.7° | 44.8° |
| C15 | C14 | C13 | H14A | 120.0° | 119.6° |
| C15 | C14 | C13 | H14B | 120.0° | 119.6° |
| C15 | C14 | C13 | N12 | 42.9° | 48.8° |
| C14 | C15 | C19 | C18 | 178.6° | 179.9° |
| C14 | C15 | C19 | C20 | 0.0° | 0.1° |
| C15 | C14 | C13 | H13B | 77.5° | 168.7° |
| C15 | C14 | C13 | H13A | 163.2° | 71.1° |
| C15 | C14 | H14A | H14B | 119.9° | 120.7° |
| C13 | C14 | C15 | C19 | 11.3° | 15.5° |
| C14 | C13 | N12 | H13B | 120.4° | 119.9° |
| C14 | C13 | N12 | H13A | 120.4° | 119.9° |
| C14 | C13 | N12 | C20 | 65.6° | 71.9° |
| C14 | C13 | N12 | C10 | 162.8° | 163.9° |
| C14 | C13 | H13B | H13A | 118.7° | 120.2° |
| C13 | C14 | H14A | H14B | 120.0° | 120.7° |
| C17 | C18 | C19 | C15 | 0.0° | 0.1° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 178.5° | 179.9° |
| C15 | C19 | C18 | C20 | 178.5° | 180.0° |
| C15 | C19 | C20 | N12 | 19.6° | 17.3° |
| C15 | C19 | C20 | H20B | 139.6° | 102.4° |
| C15 | C19 | C20 | H20A | 100.4° | 137.2° |
| C19 | C15 | C14 | H14A | 131.3° | 104.1° |
| C19 | C15 | C14 | H14B | 108.7° | 135.2° |
| C15 | C19 | C18 | H18 | 180.0° | 179.9° |
| C13 | N12 | C20 | C19 | 50.6° | 52.6° |
| C13 | N12 | C20 | C10 | 130.5° | 124.2° |
| C13 | N12 | C10 | C9 | 65.3° | 65.9° |
| C13 | N12 | C10 | C11 | 166.9° | 54.1° |
| C13 | N12 | C10 | H10 | 51.1° | 174.2° |
| N12 | C13 | H13B | H13A | 118.8° | 120.2° |
| C13 | N12 | C20 | H20B | 170.6° | 67.1° |
| C13 | N12 | C20 | H20A | 69.4° | 172.5° |
| N12 | C13 | C14 | H14A | 162.9° | 70.8° |
| N12 | C13 | C14 | H14B | 77.1° | 168.4° |
| C18 | C19 | C20 | N12 | 158.8° | 162.7° |
| C19 | C18 | C17 | H17 | 180.0° | 180.0° |
| C18 | C19 | C20 | H20B | 38.8° | 77.6° |
| C18 | C19 | C20 | H20A | 81.2° | 42.8° |
| C19 | C20 | N12 | H20B | 120.0° | 119.7° |
| C19 | C20 | N12 | H20A | 120.0° | 119.9° |
| C19 | C20 | N12 | C10 | 178.9° | 176.8° |
| C19 | C20 | H20B | H20A | 120.0° | 120.4° |
| C20 | C19 | C18 | H18 | 1.5° | 0.1° |
| C20 | N12 | C10 | C9 | 63.9° | 169.7° |
| C20 | N12 | C10 | C11 | 63.9° | 70.3° |
| C20 | N12 | C10 | H10 | 179.7° | 49.8° |
| C20 | N12 | C13 | H13B | 54.8° | 168.3° |
| C20 | N12 | C13 | H13A | 174.1° | 48.1° |
| N12 | C20 | H20B | H20A | 120.0° | 120.4° |
| N12 | C10 | C9 | C11 | 127.0° | 120.0° |
| N12 | C10 | C9 | H10 | 116.7° | 120.0° |
| N12 | C10 | C11 | H10 | 116.1° | 120.0° |
| N12 | C10 | C9 | N8 | 161.9° | 56.4° |
| C10 | N12 | C13 | H13B | 76.8° | 44.1° |
| C10 | N12 | C13 | H13A | 42.4° | 76.1° |
| C10 | N12 | C20 | H20B | 59.0° | 57.1° |
| C10 | N12 | C20 | H20A | 61.1° | 63.3° |
| N12 | C10 | C11 | H11A | 180.0° | 60.0° |
| N12 | C10 | C11 | H11C | 60.0° | 180.0° |
| N12 | C10 | C11 | H11B | 60.0° | 60.0° |
| N12 | C10 | C9 | H9B | 78.9° | 176.4° |
| N12 | C10 | C9 | H9A | 42.7° | 63.6° |
| C9 | C10 | C11 | H10 | 116.3° | 120.0° |
| C10 | C9 | N8 | H9B | 119.2° | 120.0° |
| C10 | C9 | N8 | H9A | 119.2° | 120.0° |
| C10 | C9 | N8 | C6 | 112.1° | 174.7° |
| C9 | C10 | C11 | H11A | 52.4° | 59.9° |
| C9 | C10 | C11 | H11C | 172.3° | 60.0° |
| C9 | C10 | C11 | H11B | 67.7° | 180.0° |
| C10 | C9 | H9B | H9A | 122.4° | 120.0° |
| C10 | C9 | N8 | H8 | 68.0° | 5.3° |
| C11 | C10 | C9 | N8 | 71.1° | 176.3° |
| C10 | C11 | H11A | H11C | 120.0° | 120.0° |
| C10 | C11 | H11A | H11B | 120.0° | 120.0° |
| C10 | C11 | H11C | H11B | 120.0° | 120.0° |
| C11 | C10 | C9 | H9B | 48.1° | 63.6° |
| C11 | C10 | C9 | H9A | 169.7° | 56.4° |
| C9 | N8 | C6 | H8 | 180.0° | 179.9° |
| C9 | N8 | C6 | C5 | 172.7° | 180.0° |
| C9 | N8 | C6 | O7 | 18.2° | 0.1° |
| N8 | C9 | C10 | H10 | 45.2° | 63.6° |
| N8 | C9 | H9B | H9A | 122.4° | 120.0° |
| N8 | C6 | C5 | O21 | 4.8° | 0.1° |
| N8 | C6 | C5 | O7 | 169.4° | 179.9° |
| N8 | C6 | C5 | C4 | 178.6° | 180.0° |
| C6 | N8 | C9 | H9B | 7.1° | 65.3° |
| C6 | N8 | C9 | H9A | 128.8° | 54.8° |
| O21 | C2 | C1 | C3 | 179.9° | 179.8° |
| C2 | O21 | C5 | C6 | 177.3° | 179.8° |
| C2 | O21 | C5 | C4 | 0.0° | 0.1° |
| O21 | C2 | C3 | C4 | 0.0° | 0.1° |
| O21 | C2 | C1 | H1B | 0.0° | 90.2° |
| O21 | C2 | C1 | H1A | 120.0° | 29.7° |
| O21 | C2 | C1 | H1C | 120.0° | 149.8° |
| O21 | C2 | C3 | H3 | 180.0° | 180.0° |
| C5 | O21 | C2 | C1 | 179.9° | 179.8° |
| O21 | C5 | C6 | C4 | 176.5° | 180.0° |
| O21 | C5 | C6 | O7 | 174.2° | 180.0° |
| C5 | O21 | C2 | C3 | 0.0° | 0.0° |
| O21 | C5 | C4 | C3 | 0.1° | 0.2° |
| O21 | C5 | C4 | H4 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 179.9° | 179.9° |
| C2 | C1 | H1B | H1A | 120.0° | 119.9° |
| C2 | C1 | H1B | H1C | 120.0° | 120.0° |
| C2 | C1 | H1A | H1C | 120.0° | 120.0° |
| C1 | C2 | C3 | H3 | 0.0° | 0.2° |
| C6 | C5 | C4 | C3 | 176.8° | 179.8° |
| C6 | C5 | C4 | H4 | 3.2° | 0.0° |
| C5 | C6 | N8 | H8 | 7.3° | 0.1° |
| O7 | C6 | C5 | C4 | 9.3° | 0.1° |
| O7 | C6 | N8 | H8 | 161.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1B | 179.9° | 90.0° |
| C3 | C2 | C1 | H1A | 59.9° | 150.0° |
| C3 | C2 | C1 | H1C | 60.1° | 30.0° |
| C5 | C4 | C3 | H4 | 180.0° | 179.8° |
| C5 | C4 | C3 | H3 | 179.9° | 179.9° |
| H4 | C4 | C3 | H3 | 0.1° | 0.1° |
| H10 | C10 | C11 | H11A | 63.9° | 180.0° |
| H10 | C10 | C11 | H11C | 56.1° | 60.0° |
| H10 | C10 | C11 | H11B | 176.1° | 60.0° |
| H10 | C10 | C9 | H9B | 164.3° | 56.5° |
| H10 | C10 | C9 | H9A | 74.0° | 176.4° |
| H13B | C13 | C14 | H14A | 42.5° | 49.1° |
| H13B | C13 | C14 | H14B | 162.5° | 71.6° |
| H13A | C13 | C14 | H14A | 76.7° | 169.3° |
| H13A | C13 | C14 | H14B | 43.2° | 48.5° |
| H17 | C17 | C18 | H18 | 0.0° | 0.0° |
| H1B | C1 | H1A | H1C | 120.0° | 120.0° |
| H11A | C11 | H11C | H11B | 120.0° | 120.0° |
| H9B | C9 | N8 | H8 | 172.9° | 114.6° |
| H9A | C9 | N8 | H8 | 51.2° | 125.3° |
