A1JLZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.36Å | Aromatic |
| C1 | N3 | sing | 1.37Å | 1.36Å | Aromatic |
| C2 | C4 | sing | 1.47Å | 1.45Å | Aromatic |
| C2 | C5 | sing | 1.48Å | 1.49Å | |
| N3 | C6 | sing | 1.37Å | 1.39Å | Aromatic |
| N3 | C29 | sing | 1.46Å | 1.47Å | |
| C4 | C6 | doub | 1.41Å | 1.41Å | Aromatic |
| C4 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N9 | doub | 1.32Å | 1.32Å | Aromatic |
| C7 | CL28 | sing | 1.74Å | 1.74Å | |
| C8 | C10 | doub | 1.37Å | 1.38Å | Aromatic |
| N9 | C10 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | O16 | sing | 1.36Å | 1.39Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.51Å | 1.51Å | |
| O16 | C17 | sing | 1.36Å | 1.39Å | |
| C17 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C24 | sing | 1.51Å | 1.49Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | F25 | sing | 1.40Å | 1.29Å | |
| C24 | F26 | sing | 1.40Å | 1.33Å | |
| C24 | F27 | sing | 1.40Å | 1.31Å | |
| C29 | C30 | sing | 1.53Å | 1.51Å | |
| C30 | O31 | sing | 1.43Å | 1.42Å | |
| C1 | H32 | sing | 1.08Å | 1.08Å | |
| C8 | H33 | sing | 1.08Å | 1.08Å | |
| C10 | H34 | sing | 1.08Å | 1.08Å | |
| C11 | H35 | sing | 1.08Å | 1.08Å | |
| C13 | H36 | sing | 1.08Å | 1.08Å | |
| C15 | H37 | sing | 1.08Å | 1.08Å | |
| C19 | H39 | sing | 1.09Å | 1.10Å | |
| C19 | H40 | sing | 1.09Å | 1.10Å | |
| C19 | H41 | sing | 1.09Å | 1.10Å | |
| C20 | H42 | sing | 1.08Å | 1.08Å | |
| C21 | H43 | sing | 1.08Å | 1.08Å | |
| C30 | H47 | sing | 1.09Å | 1.10Å | |
| C30 | H48 | sing | 1.09Å | 1.10Å | |
| C18 | H38 | sing | 1.08Å | 1.08Å | |
| C23 | H44 | sing | 1.08Å | 1.08Å | |
| C29 | H45 | sing | 1.09Å | 1.10Å | |
| C29 | H46 | sing | 1.09Å | 1.10Å | |
| O31 | H49 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N3 | 110.9° | 109.8° |
| C1 | C2 | C4 | 106.0° | 106.6° |
| C1 | C2 | C5 | 123.2° | 126.7° |
| C2 | C1 | H32 | 124.5° | 125.1° |
| C1 | N3 | C6 | 108.6° | 110.1° |
| C1 | N3 | C29 | 123.8° | 124.9° |
| N3 | C1 | H32 | 124.6° | 125.1° |
| C4 | C2 | C5 | 130.0° | 126.7° |
| C2 | C4 | C6 | 107.0° | 105.9° |
| C2 | C4 | C7 | 138.1° | 134.9° |
| C2 | C5 | C11 | 120.2° | 120.1° |
| C2 | C5 | C15 | 119.9° | 120.1° |
| C6 | N3 | C29 | 127.0° | 125.0° |
| N3 | C6 | C4 | 107.4° | 107.5° |
| N3 | C6 | C8 | 131.2° | 134.4° |
| N3 | C29 | C30 | 112.5° | 109.4° |
| N3 | C29 | H45 | 108.7° | 109.5° |
| N3 | C29 | H46 | 108.7° | 109.5° |
| C6 | C4 | C7 | 114.9° | 119.1° |
| C4 | C6 | C8 | 121.4° | 118.1° |
| C4 | C7 | N9 | 125.4° | 120.0° |
| C4 | C7 | CL28 | 118.8° | 120.0° |
| C11 | C5 | C15 | 119.4° | 119.8° |
| C5 | C11 | C12 | 119.1° | 119.8° |
| C5 | C11 | H35 | 120.4° | 120.1° |
| C5 | C15 | C14 | 121.5° | 120.0° |
| C5 | C15 | H37 | 119.3° | 120.0° |
| C6 | C8 | C10 | 116.9° | 119.0° |
| C6 | C8 | H33 | 121.6° | 120.5° |
| N9 | C7 | CL28 | 115.8° | 120.0° |
| C7 | N9 | C10 | 117.0° | 122.2° |
| C8 | C10 | N9 | 124.4° | 121.7° |
| C10 | C8 | H33 | 121.5° | 120.5° |
| C8 | C10 | H34 | 117.8° | 119.1° |
| N9 | C10 | H34 | 117.8° | 119.2° |
| C11 | C12 | C13 | 121.1° | 120.0° |
| C11 | C12 | O16 | 117.4° | 120.0° |
| C12 | C11 | H35 | 120.4° | 120.1° |
| C13 | C12 | O16 | 121.1° | 119.9° |
| C12 | C13 | C14 | 120.0° | 120.2° |
| C12 | C13 | H36 | 120.0° | 120.0° |
| C12 | O16 | C17 | 122.1° | 118.0° |
| C13 | C14 | C15 | 118.6° | 120.2° |
| C13 | C14 | C19 | 120.7° | 119.9° |
| C14 | C13 | H36 | 120.0° | 119.9° |
| C15 | C14 | C19 | 120.6° | 119.9° |
| C14 | C15 | H37 | 119.3° | 120.1° |
| C14 | C19 | H39 | 109.5° | 109.5° |
| C14 | C19 | H40 | 109.5° | 109.5° |
| C14 | C19 | H41 | 109.5° | 109.5° |
| O16 | C17 | C18 | 116.6° | 120.1° |
| O16 | C17 | C20 | 123.1° | 120.0° |
| C18 | C17 | C20 | 120.2° | 119.9° |
| C17 | C18 | C23 | 119.7° | 120.0° |
| C17 | C18 | H38 | 120.1° | 120.0° |
| C17 | C20 | C21 | 119.6° | 120.0° |
| C17 | C20 | H42 | 120.2° | 120.0° |
| C18 | C23 | C22 | 120.9° | 120.0° |
| C23 | C18 | H38 | 120.2° | 120.0° |
| C18 | C23 | H44 | 119.5° | 119.9° |
| C20 | C21 | C22 | 120.8° | 120.0° |
| C21 | C20 | H42 | 120.2° | 120.0° |
| C20 | C21 | H43 | 119.6° | 120.0° |
| C21 | C22 | C24 | 120.6° | 119.9° |
| C21 | C22 | C23 | 118.7° | 120.2° |
| C22 | C21 | H43 | 119.6° | 120.0° |
| C24 | C22 | C23 | 120.4° | 119.9° |
| C22 | C24 | F25 | 113.1° | 109.5° |
| C22 | C24 | F26 | 113.5° | 109.5° |
| C22 | C24 | F27 | 111.9° | 109.5° |
| C22 | C23 | H44 | 119.6° | 120.0° |
| F25 | C24 | F26 | 103.2° | 109.5° |
| F25 | C24 | F27 | 106.6° | 109.5° |
| F26 | C24 | F27 | 108.0° | 109.5° |
| C29 | C30 | O31 | 110.4° | 109.4° |
| C29 | C30 | H47 | 109.2° | 109.5° |
| C29 | C30 | H48 | 109.3° | 109.5° |
| C30 | C29 | H45 | 108.7° | 109.5° |
| C30 | C29 | H46 | 108.7° | 109.5° |
| O31 | C30 | H47 | 109.2° | 109.5° |
| O31 | C30 | H48 | 109.2° | 109.5° |
| C30 | O31 | H49 | 109.5° | 114.0° |
| H39 | C19 | H40 | 109.5° | 109.4° |
| H39 | C19 | H41 | 109.4° | 109.5° |
| H40 | C19 | H41 | 109.4° | 109.5° |
| H47 | C30 | H48 | 109.5° | 109.5° |
| H45 | C29 | H46 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N3 | H32 | 180.0° | 179.8° |
| C1 | C2 | C4 | C5 | 169.6° | 180.0° |
| C2 | C1 | N3 | C6 | 1.4° | 0.0° |
| C2 | C1 | N3 | C29 | 173.3° | 179.9° |
| C1 | C2 | C4 | C6 | 2.8° | 0.0° |
| C1 | C2 | C4 | C7 | 179.8° | 179.9° |
| C1 | C2 | C5 | C11 | 140.4° | 130.0° |
| C1 | C2 | C5 | C15 | 32.2° | 49.5° |
| N3 | C1 | C2 | C4 | 0.9° | 0.0° |
| N3 | C1 | C2 | C5 | 171.4° | 180.0° |
| C1 | N3 | C6 | C29 | 171.6° | 179.9° |
| C1 | N3 | C6 | C4 | 3.1° | 0.0° |
| C1 | N3 | C6 | C8 | 179.1° | 180.0° |
| C1 | N3 | C29 | C30 | 96.8° | 95.0° |
| C1 | N3 | C29 | H45 | 23.7° | 145.0° |
| C1 | N3 | C29 | H46 | 142.8° | 24.9° |
| C2 | C4 | C6 | N3 | 3.6° | 0.0° |
| C2 | C4 | C6 | C7 | 177.8° | 179.9° |
| C4 | C2 | C5 | C11 | 27.7° | 50.0° |
| C4 | C2 | C5 | C15 | 159.7° | 130.5° |
| C2 | C4 | C6 | C8 | 178.4° | 180.0° |
| C2 | C4 | C7 | N9 | 177.4° | 179.9° |
| C2 | C4 | C7 | CL28 | 2.9° | 0.1° |
| C4 | C2 | C1 | H32 | 179.1° | 179.8° |
| C5 | C2 | C4 | C6 | 172.4° | 180.0° |
| C5 | C2 | C4 | C7 | 10.5° | 0.1° |
| C2 | C5 | C11 | C15 | 172.6° | 179.5° |
| C2 | C5 | C11 | C12 | 175.1° | 180.0° |
| C2 | C5 | C15 | C14 | 170.8° | 180.0° |
| C5 | C2 | C1 | H32 | 8.6° | 0.3° |
| C2 | C5 | C11 | H35 | 4.8° | 0.2° |
| C2 | C5 | C15 | H37 | 9.3° | 0.2° |
| N3 | C6 | C4 | C8 | 178.0° | 180.0° |
| N3 | C6 | C4 | C7 | 178.6° | 179.9° |
| N3 | C6 | C8 | C10 | 177.9° | 180.0° |
| C6 | N3 | C29 | C30 | 92.8° | 85.0° |
| C6 | N3 | C1 | H32 | 178.6° | 179.8° |
| N3 | C6 | C8 | H33 | 2.1° | 0.0° |
| C6 | N3 | C29 | H45 | 146.8° | 34.9° |
| C6 | N3 | C29 | H46 | 27.6° | 155.0° |
| C29 | N3 | C6 | C4 | 174.7° | 179.9° |
| C29 | N3 | C6 | C8 | 7.5° | 0.1° |
| N3 | C29 | C30 | H45 | 120.4° | 119.9° |
| N3 | C29 | C30 | H46 | 120.4° | 120.0° |
| N3 | C29 | C30 | O31 | 81.8° | 180.0° |
| C29 | N3 | C1 | H32 | 6.7° | 0.3° |
| N3 | C29 | C30 | H47 | 38.3° | 60.0° |
| N3 | C29 | C30 | H48 | 158.0° | 60.0° |
| N3 | C29 | H45 | H46 | 118.6° | 120.0° |
| C6 | C4 | C7 | N9 | 0.5° | 0.0° |
| C6 | C4 | C7 | CL28 | 179.8° | 180.0° |
| C4 | C6 | C8 | C10 | 0.4° | 0.0° |
| C4 | C6 | C8 | H33 | 179.6° | 180.0° |
| C7 | C4 | C6 | C8 | 0.5° | 0.1° |
| C4 | C7 | N9 | CL28 | 179.7° | 180.0° |
| C4 | C7 | N9 | C10 | 0.4° | 0.0° |
| C5 | C11 | C12 | H35 | 180.0° | 179.8° |
| C5 | C11 | C12 | C13 | 6.5° | 0.2° |
| C5 | C11 | C12 | O16 | 178.7° | 179.8° |
| C11 | C5 | C15 | C14 | 1.9° | 0.5° |
| C11 | C5 | C15 | H37 | 178.1° | 179.7° |
| C15 | C5 | C11 | C12 | 2.5° | 0.5° |
| C5 | C15 | C14 | C13 | 2.4° | 0.2° |
| C5 | C15 | C14 | H37 | 180.0° | 179.8° |
| C5 | C15 | C14 | C19 | 178.8° | 179.8° |
| C15 | C5 | C11 | H35 | 177.5° | 179.7° |
| C6 | C8 | C10 | H33 | 180.0° | 180.0° |
| C6 | C8 | C10 | N9 | 0.3° | 0.0° |
| C6 | C8 | C10 | H34 | 179.7° | 180.0° |
| C7 | N9 | C10 | C8 | 0.2° | 0.1° |
| C7 | N9 | C10 | H34 | 179.8° | 179.9° |
| CL28 | C7 | N9 | C10 | 179.9° | 179.9° |
| C8 | C10 | N9 | H34 | 180.0° | 180.0° |
| N9 | C10 | C8 | H33 | 179.8° | 180.0° |
| C11 | C12 | C13 | O16 | 171.9° | 180.0° |
| C11 | C12 | C13 | C14 | 6.1° | 0.0° |
| C11 | C12 | O16 | C17 | 140.1° | 112.6° |
| C11 | C12 | C13 | H36 | 173.9° | 180.0° |
| C12 | C13 | C14 | H36 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 1.6° | 0.0° |
| C12 | C13 | C14 | C19 | 174.9° | 180.0° |
| C13 | C12 | O16 | C17 | 47.7° | 67.4° |
| C13 | C12 | C11 | H35 | 173.5° | 179.9° |
| O16 | C12 | C13 | C14 | 177.9° | 180.0° |
| C12 | O16 | C17 | C18 | 157.3° | 173.9° |
| C12 | O16 | C17 | C20 | 24.9° | 6.6° |
| O16 | C12 | C11 | H35 | 1.3° | 0.0° |
| O16 | C12 | C13 | H36 | 2.0° | 0.0° |
| C13 | C14 | C15 | C19 | 176.4° | 180.0° |
| C13 | C14 | C15 | H37 | 177.6° | 180.0° |
| C13 | C14 | C19 | H39 | 88.2° | 90.0° |
| C13 | C14 | C19 | H40 | 151.8° | 150.0° |
| C13 | C14 | C19 | H41 | 31.8° | 30.0° |
| C15 | C14 | C13 | H36 | 178.4° | 180.0° |
| C15 | C14 | C19 | H39 | 88.2° | 90.0° |
| C15 | C14 | C19 | H40 | 31.8° | 30.0° |
| C15 | C14 | C19 | H41 | 151.8° | 150.0° |
| C19 | C14 | C13 | H36 | 5.2° | 0.0° |
| C19 | C14 | C15 | H37 | 1.2° | 0.0° |
| C14 | C19 | H39 | H40 | 120.0° | 120.0° |
| C14 | C19 | H39 | H41 | 120.0° | 120.0° |
| C14 | C19 | H40 | H41 | 120.0° | 120.0° |
| O16 | C17 | C18 | C20 | 177.9° | 179.5° |
| O16 | C17 | C18 | C23 | 178.6° | 180.0° |
| O16 | C17 | C20 | C21 | 179.7° | 179.5° |
| O16 | C17 | C20 | H42 | 0.3° | 0.2° |
| O16 | C17 | C18 | H38 | 1.4° | 0.5° |
| C17 | C18 | C23 | H38 | 180.0° | 179.5° |
| C18 | C17 | C20 | C21 | 2.0° | 0.0° |
| C17 | C18 | C23 | C22 | 2.2° | 0.8° |
| C18 | C17 | C20 | H42 | 178.0° | 179.7° |
| C17 | C18 | C23 | H44 | 177.8° | 179.7° |
| C20 | C17 | C18 | C23 | 0.7° | 0.5° |
| C17 | C20 | C21 | H42 | 180.0° | 179.7° |
| C17 | C20 | C21 | C22 | 0.3° | 0.3° |
| C17 | C20 | C21 | H43 | 179.7° | 179.7° |
| C20 | C17 | C18 | H38 | 179.3° | 180.0° |
| C18 | C23 | C22 | C21 | 3.8° | 0.5° |
| C18 | C23 | C22 | C24 | 177.8° | 179.5° |
| C18 | C23 | C22 | H44 | 180.0° | 179.5° |
| C20 | C21 | C22 | H43 | 180.0° | 180.0° |
| C20 | C21 | C22 | C24 | 176.5° | 180.0° |
| C20 | C21 | C22 | C23 | 2.5° | 0.0° |
| C21 | C22 | C24 | C23 | 173.9° | 180.0° |
| C21 | C22 | C24 | F25 | 47.6° | 90.0° |
| C21 | C22 | C24 | F26 | 164.8° | 150.0° |
| C21 | C22 | C24 | F27 | 72.7° | 30.0° |
| C22 | C21 | C20 | H42 | 179.6° | 180.0° |
| C21 | C22 | C23 | H44 | 176.3° | 180.0° |
| C22 | C24 | F25 | F26 | 123.1° | 120.0° |
| C22 | C24 | F25 | F27 | 123.3° | 120.0° |
| C22 | C24 | F26 | F27 | 124.7° | 120.0° |
| C24 | C22 | C21 | H43 | 3.5° | 0.0° |
| C24 | C22 | C23 | H44 | 2.3° | 0.1° |
| C23 | C22 | C24 | F25 | 138.5° | 90.0° |
| C23 | C22 | C24 | F26 | 21.3° | 30.0° |
| C23 | C22 | C24 | F27 | 101.2° | 150.0° |
| C23 | C22 | C21 | H43 | 177.5° | 180.0° |
| C22 | C23 | C18 | H38 | 177.8° | 179.7° |
| F25 | C24 | F26 | F27 | 112.6° | 120.0° |
| C29 | C30 | O31 | H47 | 120.1° | 120.0° |
| C29 | C30 | O31 | H48 | 120.2° | 120.0° |
| C29 | C30 | H47 | H48 | 119.6° | 120.0° |
| C30 | C29 | H45 | H46 | 118.6° | 120.0° |
| C29 | C30 | O31 | H49 | 180.0° | 180.0° |
| O31 | C30 | H47 | H48 | 119.5° | 120.0° |
| O31 | C30 | C29 | H45 | 157.7° | 60.1° |
| O31 | C30 | C29 | H46 | 38.6° | 60.0° |
| H33 | C8 | C10 | H34 | 0.2° | 0.0° |
| H39 | C19 | H40 | H41 | 120.0° | 120.0° |
| H42 | C20 | C21 | H43 | 0.3° | 0.0° |
| H47 | C30 | C29 | H45 | 82.1° | 59.9° |
| H47 | C30 | C29 | H46 | 158.8° | 179.9° |
| H47 | C30 | O31 | H49 | 59.9° | 60.0° |
| H48 | C30 | C29 | H45 | 37.6° | 180.0° |
| H48 | C30 | C29 | H46 | 81.5° | 59.9° |
| H48 | C30 | O31 | H49 | 59.8° | 60.0° |
| H38 | C18 | C23 | H44 | 2.2° | 0.2° |
