A1IBR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F18 | C17 | sing | 1.35Å | 1.36Å | |
| C17 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.37Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | F21 | sing | 1.35Å | 1.36Å | |
| C20 | C22 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | S12 | sing | 1.76Å | 1.76Å | |
| O14 | S12 | doub | 1.42Å | 1.43Å | |
| S12 | N2 | sing | 1.66Å | 1.64Å | |
| S12 | O13 | doub | 1.42Å | 1.43Å | |
| C1 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C3 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C6 | sing | 1.51Å | 1.52Å | |
| C4 | N5 | sing | 1.47Å | 1.49Å | |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H27 | sing | 1.09Å | 1.10Å | |
| C1 | H28 | sing | 1.09Å | 1.10Å | |
| C1 | H29 | sing | 1.09Å | 1.10Å | |
| C3 | H30 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C7 | H32 | sing | 1.08Å | 1.08Å | |
| C8 | H33 | sing | 1.08Å | 1.08Å | |
| C10 | H35 | sing | 1.08Å | 1.08Å | |
| C11 | H36 | sing | 1.08Å | 1.08Å | |
| C16 | H37 | sing | 1.08Å | 1.08Å | |
| C19 | H38 | sing | 1.08Å | 1.08Å | |
| C22 | H39 | sing | 1.08Å | 1.08Å | |
| C4 | H23 | sing | 1.09Å | 1.10Å | |
| N5 | H26 | sing | 1.01Å | 1.00Å | |
| N5 | H24 | sing | 1.01Å | 1.00Å | |
| C9 | H34 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F18 | C17 | C19 | 118.8° | 120.0° |
| F18 | C17 | C16 | 118.7° | 120.0° |
| C19 | C17 | C16 | 122.6° | 119.9° |
| C17 | C19 | C20 | 117.3° | 120.0° |
| C17 | C19 | H38 | 121.4° | 120.0° |
| C17 | C16 | C15 | 118.6° | 120.1° |
| C17 | C16 | H37 | 120.7° | 120.0° |
| C19 | C20 | F21 | 118.7° | 120.0° |
| C19 | C20 | C22 | 122.7° | 120.0° |
| C20 | C19 | H38 | 121.4° | 120.0° |
| C16 | C15 | C22 | 120.2° | 120.0° |
| C16 | C15 | S12 | 119.9° | 120.0° |
| C15 | C16 | H37 | 120.7° | 120.0° |
| F21 | C20 | C22 | 118.6° | 120.0° |
| C20 | C22 | C15 | 118.7° | 120.0° |
| C20 | C22 | H39 | 120.6° | 120.0° |
| C22 | C15 | S12 | 119.9° | 120.0° |
| C15 | C22 | H39 | 120.7° | 120.0° |
| C15 | S12 | O14 | 108.2° | 106.4° |
| C15 | S12 | N2 | 105.3° | 107.2° |
| C15 | S12 | O13 | 108.4° | 106.4° |
| O14 | S12 | N2 | 106.6° | 106.4° |
| O14 | S12 | O13 | 119.7° | 123.1° |
| N2 | S12 | O13 | 107.7° | 106.4° |
| S12 | N2 | C1 | 116.2° | 120.0° |
| S12 | N2 | C3 | 118.5° | 120.0° |
| C1 | N2 | C3 | 114.5° | 120.0° |
| N2 | C1 | H27 | 109.5° | 109.5° |
| N2 | C1 | H28 | 109.5° | 109.5° |
| N2 | C1 | H29 | 109.4° | 109.5° |
| N2 | C3 | C4 | 113.1° | 109.4° |
| N2 | C3 | H30 | 108.5° | 109.5° |
| N2 | C3 | H31 | 108.5° | 109.5° |
| C3 | C4 | C6 | 113.0° | 109.5° |
| C3 | C4 | N5 | 109.0° | 109.5° |
| C4 | C3 | H30 | 108.5° | 109.5° |
| C4 | C3 | H31 | 108.6° | 109.4° |
| C3 | C4 | H23 | 107.6° | 109.5° |
| C6 | C4 | N5 | 111.3° | 109.4° |
| C4 | C6 | C7 | 120.8° | 120.0° |
| C4 | C6 | C11 | 120.7° | 120.0° |
| C6 | C4 | H23 | 107.7° | 109.5° |
| N5 | C4 | H23 | 108.0° | 109.5° |
| C4 | N5 | H26 | 109.5° | 111.0° |
| C4 | N5 | H24 | 109.5° | 111.0° |
| C6 | C7 | C8 | 120.8° | 120.0° |
| C7 | C6 | C11 | 118.6° | 120.0° |
| C6 | C7 | H32 | 119.6° | 120.0° |
| C7 | C8 | C9 | 120.0° | 120.0° |
| C8 | C7 | H32 | 119.6° | 120.0° |
| C7 | C8 | H33 | 120.0° | 120.0° |
| C6 | C11 | C10 | 120.7° | 120.0° |
| C6 | C11 | H36 | 119.6° | 120.0° |
| C8 | C9 | C10 | 119.9° | 120.0° |
| C9 | C8 | H33 | 120.0° | 120.0° |
| C8 | C9 | H34 | 120.1° | 120.0° |
| C11 | C10 | C9 | 120.0° | 120.0° |
| C11 | C10 | H35 | 120.0° | 120.0° |
| C10 | C11 | H36 | 119.6° | 120.0° |
| C9 | C10 | H35 | 120.0° | 120.0° |
| C10 | C9 | H34 | 120.0° | 120.0° |
| H27 | C1 | H28 | 109.5° | 109.5° |
| H27 | C1 | H29 | 109.4° | 109.5° |
| H28 | C1 | H29 | 109.5° | 109.5° |
| H30 | C3 | H31 | 109.5° | 109.5° |
| H26 | N5 | H24 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F18 | C17 | C19 | C16 | 180.0° | 179.8° |
| F18 | C17 | C19 | C20 | 180.0° | 179.9° |
| F18 | C17 | C16 | C15 | 180.0° | 179.8° |
| F18 | C17 | C16 | H37 | 0.1° | 0.2° |
| F18 | C17 | C19 | H38 | 0.0° | 0.0° |
| C17 | C19 | C20 | H38 | 180.0° | 179.9° |
| C19 | C17 | C16 | C15 | 0.0° | 0.0° |
| C17 | C19 | C20 | F21 | 180.0° | 180.0° |
| C17 | C19 | C20 | C22 | 0.0° | 0.6° |
| C19 | C17 | C16 | H37 | 180.0° | 180.0° |
| C16 | C17 | C19 | C20 | 0.0° | 0.3° |
| C17 | C16 | C15 | H37 | 180.0° | 180.0° |
| C17 | C16 | C15 | C22 | 0.0° | 0.1° |
| C17 | C16 | C15 | S12 | 180.0° | 179.7° |
| C16 | C17 | C19 | H38 | 180.0° | 179.8° |
| C19 | C20 | F21 | C22 | 180.0° | 179.5° |
| C19 | C20 | C22 | C15 | 0.0° | 0.5° |
| C19 | C20 | C22 | H39 | 180.0° | 179.5° |
| C16 | C15 | C22 | C20 | 0.0° | 0.2° |
| C16 | C15 | C22 | S12 | 179.9° | 179.8° |
| C16 | C15 | S12 | O14 | 31.4° | 156.7° |
| C16 | C15 | S12 | N2 | 82.3° | 89.7° |
| C16 | C15 | S12 | O13 | 162.7° | 23.8° |
| C16 | C15 | C22 | H39 | 180.0° | 179.8° |
| F21 | C20 | C22 | C15 | 180.0° | 180.0° |
| F21 | C20 | C19 | H38 | 0.0° | 0.1° |
| F21 | C20 | C22 | H39 | 0.0° | 0.0° |
| C20 | C22 | C15 | H39 | 180.0° | 180.0° |
| C20 | C22 | C15 | S12 | 180.0° | 180.0° |
| C22 | C20 | C19 | H38 | 180.0° | 179.5° |
| C22 | C15 | S12 | O14 | 148.6° | 23.5° |
| C22 | C15 | S12 | N2 | 97.7° | 90.0° |
| C22 | C15 | S12 | O13 | 17.4° | 156.4° |
| C22 | C15 | C16 | H37 | 180.0° | 180.0° |
| C15 | S12 | O14 | N2 | 112.8° | 114.1° |
| C15 | S12 | O14 | O13 | 124.8° | 122.9° |
| C15 | S12 | N2 | O13 | 115.5° | 113.5° |
| C15 | S12 | N2 | C1 | 82.1° | 90.0° |
| C15 | S12 | N2 | C3 | 60.3° | 90.0° |
| S12 | C15 | C16 | H37 | 0.0° | 0.3° |
| S12 | C15 | C22 | H39 | 0.1° | 0.0° |
| O14 | S12 | N2 | O13 | 129.7° | 132.9° |
| O14 | S12 | N2 | C1 | 32.7° | 156.5° |
| O14 | S12 | N2 | C3 | 175.1° | 23.5° |
| S12 | N2 | C1 | C3 | 143.9° | 180.0° |
| S12 | N2 | C3 | C4 | 153.1° | 95.0° |
| S12 | N2 | C1 | H27 | 180.0° | 90.0° |
| S12 | N2 | C1 | H28 | 60.0° | 30.0° |
| S12 | N2 | C1 | H29 | 60.0° | 150.0° |
| S12 | N2 | C3 | H30 | 32.6° | 25.0° |
| S12 | N2 | C3 | H31 | 86.3° | 145.0° |
| O13 | S12 | N2 | C1 | 162.3° | 23.5° |
| O13 | S12 | N2 | C3 | 55.2° | 156.5° |
| C1 | N2 | C3 | C4 | 63.9° | 85.0° |
| N2 | C1 | H27 | H28 | 120.0° | 120.0° |
| N2 | C1 | H27 | H29 | 120.0° | 120.0° |
| N2 | C1 | H28 | H29 | 120.0° | 120.0° |
| C1 | N2 | C3 | H30 | 175.6° | 155.0° |
| C1 | N2 | C3 | H31 | 56.7° | 35.0° |
| N2 | C3 | C4 | H30 | 120.5° | 120.0° |
| N2 | C3 | C4 | H31 | 120.5° | 120.0° |
| N2 | C3 | C4 | C6 | 171.9° | 175.0° |
| N2 | C3 | C4 | N5 | 63.7° | 55.0° |
| C3 | N2 | C1 | H27 | 36.1° | 90.0° |
| C3 | N2 | C1 | H28 | 83.9° | 150.0° |
| C3 | N2 | C1 | H29 | 156.1° | 30.0° |
| N2 | C3 | H30 | H31 | 118.3° | 120.0° |
| N2 | C3 | C4 | H23 | 53.2° | 65.0° |
| C3 | C4 | C6 | N5 | 123.1° | 120.0° |
| C3 | C4 | C6 | H23 | 118.7° | 120.0° |
| C3 | C4 | N5 | H23 | 116.6° | 120.1° |
| C3 | C4 | C6 | C7 | 126.0° | 79.7° |
| C3 | C4 | C6 | C11 | 54.1° | 100.0° |
| C4 | C3 | H30 | H31 | 118.3° | 120.0° |
| C3 | C4 | N5 | H26 | 180.0° | 60.0° |
| C3 | C4 | N5 | H24 | 60.0° | 176.1° |
| C6 | C4 | N5 | H23 | 118.1° | 120.0° |
| C4 | C6 | C7 | C11 | 179.9° | 179.8° |
| C4 | C6 | C7 | C8 | 180.0° | 179.7° |
| C4 | C6 | C11 | C10 | 179.9° | 179.7° |
| C6 | C4 | C3 | H30 | 67.5° | 55.0° |
| C6 | C4 | C3 | H31 | 51.4° | 65.0° |
| C4 | C6 | C7 | H32 | 0.0° | 0.3° |
| C4 | C6 | C11 | H36 | 0.0° | 0.2° |
| C6 | C4 | N5 | H26 | 54.7° | 60.0° |
| C6 | C4 | N5 | H24 | 174.7° | 64.0° |
| N5 | C4 | C6 | C7 | 111.0° | 40.2° |
| N5 | C4 | C6 | C11 | 69.0° | 140.0° |
| N5 | C4 | C3 | H30 | 56.8° | 65.0° |
| N5 | C4 | C3 | H31 | 175.8° | 175.0° |
| C4 | N5 | H26 | H24 | 120.0° | 124.0° |
| C6 | C7 | C8 | H32 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.1° |
| C7 | C6 | C11 | C10 | 0.0° | 0.1° |
| C6 | C7 | C8 | H33 | 179.9° | 179.9° |
| C7 | C6 | C11 | H36 | 180.0° | 180.0° |
| C7 | C6 | C4 | H23 | 7.3° | 160.2° |
| C8 | C7 | C6 | C11 | 0.1° | 0.1° |
| C7 | C8 | C9 | H33 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C7 | C8 | C9 | H34 | 180.0° | 179.9° |
| C6 | C11 | C10 | H36 | 180.0° | 179.9° |
| C6 | C11 | C10 | C9 | 0.0° | 0.1° |
| C11 | C6 | C7 | H32 | 179.9° | 179.9° |
| C6 | C11 | C10 | H35 | 180.0° | 180.0° |
| C11 | C6 | C4 | H23 | 172.8° | 20.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.0° |
| C8 | C9 | C10 | H34 | 180.0° | 180.0° |
| C9 | C8 | C7 | H32 | 179.9° | 180.0° |
| C8 | C9 | C10 | H35 | 180.0° | 180.0° |
| C11 | C10 | C9 | H35 | 180.0° | 180.0° |
| C11 | C10 | C9 | H34 | 180.0° | 179.9° |
| C10 | C9 | C8 | H33 | 179.9° | 179.9° |
| C9 | C10 | C11 | H36 | 180.0° | 179.9° |
| H27 | C1 | H28 | H29 | 120.0° | 120.0° |
| H30 | C3 | C4 | H23 | 173.7° | 175.0° |
| H31 | C3 | C4 | H23 | 67.3° | 55.0° |
| H32 | C7 | C8 | H33 | 0.1° | 0.1° |
| H33 | C8 | C9 | H34 | 0.0° | 0.1° |
| H35 | C10 | C11 | H36 | 0.0° | 0.1° |
| H35 | C10 | C9 | H34 | 0.0° | 0.0° |
| H23 | C4 | N5 | H26 | 63.4° | 180.0° |
| H23 | C4 | N5 | H24 | 56.6° | 56.0° |
