A1JOU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C2 | sing | 1.35Å | 1.34Å | |
| C2 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | S5 | sing | 1.76Å | 1.77Å | |
| S5 | O6 | doub | 1.42Å | 1.44Å | |
| S5 | N7 | sing | 1.66Å | 1.60Å | |
| S5 | O8 | doub | 1.42Å | 1.44Å | |
| C4 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | N12 | sing | 1.40Å | 1.44Å | |
| N12 | C13 | sing | 1.47Å | 1.46Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C14 | N15 | sing | 1.47Å | 1.46Å | |
| N15 | C16 | sing | 1.35Å | 1.38Å | |
| C16 | N17 | sing | 1.35Å | 1.38Å | |
| N17 | C18 | sing | 1.40Å | 1.43Å | |
| C18 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.37Å | Aromatic |
| C21 | F22 | sing | 1.35Å | 1.36Å | |
| C21 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | O25 | doub | 1.22Å | 1.22Å | |
| N15 | C26 | sing | 1.47Å | 1.47Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C11 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C27 | N12 | sing | 1.47Å | 1.47Å | |
| C24 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N7 | H7A | sing | 0.97Å | 1.00Å | |
| N7 | H7B | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| N17 | H17 | sing | 0.97Å | 1.00Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C2 | C3 | 117.6° | 120.1° |
| F1 | C2 | C11 | 118.7° | 120.0° |
| C2 | C3 | C4 | 118.2° | 120.1° |
| C3 | C2 | C11 | 123.6° | 119.9° |
| C2 | C3 | H3 | 120.9° | 120.0° |
| C3 | C4 | S5 | 119.0° | 119.9° |
| C3 | C4 | C9 | 120.8° | 120.1° |
| C4 | C3 | H3 | 120.9° | 120.0° |
| C4 | S5 | O6 | 107.5° | 106.4° |
| C4 | S5 | N7 | 108.5° | 107.2° |
| C4 | S5 | O8 | 107.4° | 106.4° |
| S5 | C4 | C9 | 120.3° | 119.9° |
| O6 | S5 | N7 | 105.9° | 106.4° |
| O6 | S5 | O8 | 118.6° | 123.2° |
| N7 | S5 | O8 | 108.5° | 106.4° |
| S5 | N7 | H7A | 109.5° | 120.0° |
| S5 | N7 | H7B | 109.4° | 120.0° |
| C4 | C9 | C10 | 119.5° | 120.1° |
| C4 | C9 | H9 | 120.2° | 119.9° |
| C9 | C10 | C11 | 121.9° | 120.0° |
| C10 | C9 | H9 | 120.3° | 120.0° |
| C9 | C10 | H10 | 119.0° | 120.0° |
| C10 | C11 | N12 | 122.8° | 120.1° |
| C10 | C11 | C2 | 116.0° | 119.8° |
| C11 | C10 | H10 | 119.1° | 120.0° |
| C11 | N12 | C13 | 120.8° | 111.0° |
| N12 | C11 | C2 | 121.0° | 120.1° |
| C11 | N12 | C27 | 122.7° | 111.0° |
| N12 | C13 | C14 | 109.5° | 109.3° |
| C13 | N12 | C27 | 114.5° | 111.3° |
| N12 | C13 | H13A | 109.5° | 109.5° |
| N12 | C13 | H13B | 109.5° | 109.5° |
| C13 | C14 | N15 | 108.9° | 108.5° |
| C14 | C13 | H13A | 109.4° | 109.5° |
| C14 | C13 | H13B | 109.5° | 109.5° |
| C13 | C14 | H14A | 109.6° | 109.6° |
| C13 | C14 | H14B | 109.6° | 109.6° |
| C14 | N15 | C16 | 127.2° | 120.9° |
| C14 | N15 | C26 | 113.4° | 118.2° |
| N15 | C14 | H14A | 109.6° | 109.6° |
| N15 | C14 | H14B | 109.6° | 109.6° |
| N15 | C16 | N17 | 117.0° | 120.0° |
| N15 | C16 | O25 | 120.7° | 120.0° |
| C16 | N15 | C26 | 118.8° | 120.9° |
| C16 | N17 | C18 | 128.0° | 120.0° |
| N17 | C16 | O25 | 122.3° | 120.0° |
| C16 | N17 | H17 | 116.0° | 120.0° |
| N17 | C18 | C19 | 115.8° | 120.1° |
| N17 | C18 | C24 | 124.0° | 120.1° |
| C18 | N17 | H17 | 116.0° | 120.0° |
| C18 | C19 | C20 | 120.6° | 120.0° |
| C19 | C18 | C24 | 119.3° | 119.9° |
| C18 | C19 | H19 | 119.7° | 120.0° |
| C19 | C20 | C21 | 118.4° | 120.0° |
| C20 | C19 | H19 | 119.7° | 120.0° |
| C19 | C20 | H20 | 120.8° | 120.0° |
| C20 | C21 | F22 | 118.2° | 119.9° |
| C20 | C21 | C23 | 122.9° | 120.1° |
| C21 | C20 | H20 | 120.8° | 120.0° |
| F22 | C21 | C23 | 118.6° | 120.0° |
| C21 | C23 | C24 | 118.4° | 120.0° |
| C21 | C23 | H23 | 120.8° | 119.9° |
| C23 | C24 | C18 | 120.4° | 120.0° |
| C24 | C23 | H23 | 120.8° | 120.0° |
| C23 | C24 | H24 | 119.8° | 120.0° |
| N15 | C26 | C27 | 112.7° | 108.5° |
| N15 | C26 | H26A | 108.7° | 109.6° |
| N15 | C26 | H26B | 108.7° | 109.7° |
| C26 | C27 | N12 | 114.3° | 109.3° |
| C27 | C26 | H26A | 108.7° | 109.6° |
| C27 | C26 | H26B | 108.7° | 109.6° |
| C26 | C27 | H27A | 108.2° | 109.5° |
| C26 | C27 | H27B | 108.2° | 109.5° |
| N12 | C27 | H27A | 108.2° | 109.5° |
| N12 | C27 | H27B | 108.2° | 109.5° |
| C18 | C24 | H24 | 119.8° | 120.0° |
| H7A | N7 | H7B | 109.5° | 120.0° |
| H13A | C13 | H13B | 109.4° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.8° |
| H26A | C26 | H26B | 109.4° | 109.8° |
| H27A | C27 | H27B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C2 | C3 | C11 | 175.9° | 179.7° |
| F1 | C2 | C3 | C4 | 175.5° | 180.0° |
| F1 | C2 | C11 | C10 | 175.8° | 179.8° |
| F1 | C2 | C11 | N12 | 0.9° | 0.3° |
| F1 | C2 | C3 | H3 | 4.5° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | S5 | 178.4° | 180.0° |
| C2 | C3 | C4 | C9 | 0.3° | 0.0° |
| C3 | C2 | C11 | C10 | 0.1° | 0.5° |
| C3 | C2 | C11 | N12 | 174.9° | 180.0° |
| C3 | C4 | S5 | C9 | 178.8° | 180.0° |
| C3 | C4 | S5 | O6 | 16.5° | 23.5° |
| C3 | C4 | S5 | N7 | 130.6° | 90.0° |
| C3 | C4 | S5 | O8 | 112.2° | 156.5° |
| C3 | C4 | C9 | C10 | 0.1° | 0.1° |
| C4 | C3 | C2 | C11 | 0.3° | 0.2° |
| C3 | C4 | C9 | H9 | 179.9° | 179.9° |
| C4 | S5 | O6 | N7 | 115.9° | 114.1° |
| C4 | S5 | O6 | O8 | 122.0° | 123.0° |
| C4 | S5 | N7 | O8 | 116.5° | 113.6° |
| S5 | C4 | C9 | C10 | 178.7° | 180.0° |
| S5 | C4 | C3 | H3 | 1.6° | 0.0° |
| C4 | S5 | N7 | H7A | 180.0° | 0.0° |
| C4 | S5 | N7 | H7B | 60.0° | 179.9° |
| S5 | C4 | C9 | H9 | 1.3° | 0.1° |
| O6 | S5 | N7 | O8 | 128.4° | 133.0° |
| O6 | S5 | C4 | C9 | 164.8° | 156.5° |
| O6 | S5 | N7 | H7A | 64.9° | 113.5° |
| O6 | S5 | N7 | H7B | 55.2° | 66.5° |
| N7 | S5 | C4 | C9 | 50.6° | 90.0° |
| S5 | N7 | H7A | H7B | 120.0° | 180.0° |
| O8 | S5 | C4 | C9 | 66.5° | 23.6° |
| O8 | S5 | N7 | H7A | 63.5° | 113.5° |
| O8 | S5 | N7 | H7B | 176.4° | 66.5° |
| C4 | C9 | C10 | H9 | 180.0° | 179.9° |
| C4 | C9 | C10 | C11 | 0.2° | 0.3° |
| C9 | C4 | C3 | H3 | 179.6° | 180.0° |
| C4 | C9 | C10 | H10 | 179.8° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.7° |
| C9 | C10 | C11 | N12 | 174.5° | 180.0° |
| C9 | C10 | C11 | C2 | 0.2° | 0.5° |
| C10 | C11 | N12 | C2 | 174.5° | 179.5° |
| C10 | C11 | N12 | C13 | 122.5° | 60.0° |
| C10 | C11 | N12 | C27 | 40.4° | 64.3° |
| C11 | C10 | C9 | H9 | 179.8° | 179.8° |
| C11 | N12 | C13 | C27 | 164.3° | 124.1° |
| C11 | N12 | C13 | C14 | 171.0° | 172.8° |
| C11 | N12 | C27 | C26 | 133.3° | 172.8° |
| N12 | C11 | C10 | H10 | 5.5° | 0.3° |
| C11 | N12 | C13 | H13A | 51.0° | 52.8° |
| C11 | N12 | C13 | H13B | 69.0° | 67.3° |
| C11 | N12 | C27 | H27A | 106.0° | 67.3° |
| C11 | N12 | C27 | H27B | 12.6° | 52.8° |
| N12 | C13 | C14 | H13A | 120.0° | 120.0° |
| N12 | C13 | C14 | H13B | 120.0° | 119.9° |
| N12 | C13 | C14 | N15 | 68.0° | 53.8° |
| C13 | N12 | C27 | C26 | 30.7° | 63.1° |
| C13 | N12 | C11 | C2 | 51.9° | 119.5° |
| N12 | C13 | H13A | H13B | 120.0° | 120.0° |
| N12 | C13 | C14 | H14A | 51.9° | 65.9° |
| N12 | C13 | C14 | H14B | 172.1° | 173.5° |
| C13 | N12 | C27 | H27A | 90.1° | 56.8° |
| C13 | N12 | C27 | H27B | 151.4° | 176.9° |
| C13 | C14 | N15 | H14A | 119.9° | 119.7° |
| C13 | C14 | N15 | H14B | 119.9° | 119.7° |
| C13 | C14 | N15 | C16 | 119.8° | 128.8° |
| C13 | C14 | N15 | C26 | 50.9° | 51.2° |
| C14 | C13 | N12 | C27 | 24.7° | 63.1° |
| C14 | C13 | H13A | H13B | 120.0° | 120.1° |
| C13 | C14 | H14A | H14B | 120.3° | 120.5° |
| C14 | N15 | C16 | C26 | 170.3° | 180.0° |
| C14 | N15 | C16 | N17 | 5.9° | 174.8° |
| C14 | N15 | C16 | O25 | 174.5° | 5.2° |
| C14 | N15 | C26 | C27 | 4.7° | 51.2° |
| N15 | C14 | C13 | H13A | 172.0° | 173.8° |
| N15 | C14 | C13 | H13B | 52.1° | 66.1° |
| N15 | C14 | H14A | H14B | 120.3° | 120.4° |
| C14 | N15 | C26 | H26A | 125.2° | 68.5° |
| C14 | N15 | C26 | H26B | 115.8° | 170.9° |
| N15 | C16 | N17 | O25 | 179.6° | 179.9° |
| N15 | C16 | N17 | C18 | 166.3° | 172.4° |
| C16 | N15 | C26 | C27 | 176.3° | 128.8° |
| C16 | N15 | C14 | H14A | 120.3° | 111.5° |
| C16 | N15 | C14 | H14B | 0.1° | 9.1° |
| N15 | C16 | N17 | H17 | 13.7° | 7.6° |
| C16 | N15 | C26 | H26A | 63.2° | 111.5° |
| C16 | N15 | C26 | H26B | 55.8° | 9.1° |
| C16 | N17 | C18 | H17 | 180.0° | 180.0° |
| C16 | N17 | C18 | C19 | 175.3° | 147.3° |
| N17 | C16 | N15 | C26 | 176.2° | 5.2° |
| C16 | N17 | C18 | C24 | 15.8° | 32.4° |
| N17 | C18 | C19 | C24 | 169.5° | 179.7° |
| N17 | C18 | C19 | C20 | 168.8° | 180.0° |
| N17 | C18 | C24 | C23 | 167.9° | 179.7° |
| C18 | N17 | C16 | O25 | 14.1° | 7.7° |
| N17 | C18 | C19 | H19 | 11.2° | 0.0° |
| N17 | C18 | C24 | H24 | 12.2° | 0.3° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.2° | 0.0° |
| C19 | C18 | C24 | C23 | 0.7° | 0.6° |
| C19 | C18 | N17 | H17 | 4.7° | 32.8° |
| C18 | C19 | C20 | H20 | 179.8° | 180.0° |
| C19 | C18 | C24 | H24 | 179.3° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | F22 | 173.3° | 179.9° |
| C19 | C20 | C21 | C23 | 0.4° | 0.0° |
| C20 | C19 | C18 | C24 | 0.7° | 0.3° |
| C20 | C21 | F22 | C23 | 173.9° | 180.0° |
| C20 | C21 | C23 | C24 | 0.4° | 0.3° |
| C21 | C20 | C19 | H19 | 179.8° | 180.0° |
| C20 | C21 | C23 | H23 | 179.7° | 179.9° |
| F22 | C21 | C23 | C24 | 173.3° | 179.8° |
| F22 | C21 | C20 | H20 | 6.7° | 0.1° |
| F22 | C21 | C23 | H23 | 6.7° | 0.1° |
| C21 | C23 | C24 | H23 | 180.0° | 179.7° |
| C21 | C23 | C24 | C18 | 0.2° | 0.6° |
| C23 | C21 | C20 | H20 | 179.6° | 180.0° |
| C21 | C23 | C24 | H24 | 179.8° | 180.0° |
| C23 | C24 | C18 | H24 | 180.0° | 179.4° |
| O25 | C16 | N15 | C26 | 4.3° | 174.8° |
| O25 | C16 | N17 | H17 | 165.8° | 172.4° |
| N15 | C26 | C27 | H26A | 120.5° | 119.7° |
| N15 | C26 | C27 | H26B | 120.5° | 119.8° |
| N15 | C26 | C27 | N12 | 47.5° | 53.8° |
| C26 | N15 | C14 | H14A | 69.0° | 68.5° |
| C26 | N15 | C14 | H14B | 170.8° | 170.9° |
| N15 | C26 | H26A | H26B | 118.5° | 120.5° |
| N15 | C26 | C27 | H27A | 73.3° | 66.1° |
| N15 | C26 | C27 | H27B | 168.1° | 173.8° |
| C26 | C27 | N12 | H27A | 120.7° | 119.9° |
| C26 | C27 | N12 | H27B | 120.7° | 120.0° |
| C27 | C26 | H26A | H26B | 118.5° | 120.4° |
| C26 | C27 | H27A | H27B | 117.8° | 120.1° |
| C2 | C11 | N12 | C27 | 145.1° | 116.2° |
| C11 | C2 | C3 | H3 | 179.6° | 179.8° |
| C2 | C11 | C10 | H10 | 179.8° | 179.8° |
| C27 | N12 | C13 | H13A | 144.7° | 176.9° |
| C27 | N12 | C13 | H13B | 95.3° | 56.9° |
| N12 | C27 | C26 | H26A | 168.0° | 65.9° |
| N12 | C27 | C26 | H26B | 73.0° | 173.5° |
| N12 | C27 | H27A | H27B | 117.8° | 120.1° |
| C24 | C18 | N17 | H17 | 164.3° | 147.5° |
| C24 | C18 | C19 | H19 | 179.3° | 179.7° |
| C18 | C24 | C23 | H23 | 179.8° | 179.8° |
| H9 | C9 | C10 | H10 | 0.2° | 0.1° |
| H13A | C13 | C14 | H14A | 68.1° | 54.1° |
| H13A | C13 | C14 | H14B | 52.1° | 66.5° |
| H13B | C13 | C14 | H14A | 172.0° | 174.2° |
| H13B | C13 | C14 | H14B | 67.9° | 53.6° |
| H19 | C19 | C20 | H20 | 0.2° | 0.0° |
| H23 | C23 | C24 | H24 | 0.2° | 0.3° |
| H26A | C26 | C27 | H27A | 47.3° | 174.1° |
| H26A | C26 | C27 | H27B | 71.3° | 54.1° |
| H26B | C26 | C27 | H27A | 166.2° | 53.6° |
| H26B | C26 | C27 | H27B | 47.7° | 66.4° |
