A1ATT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL29 | C28 | sing | 1.74Å | 1.73Å | |
| F27 | C26 | sing | 1.35Å | 1.36Å | |
| C26 | C28 | doub | 1.39Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.37Å | Aromatic |
| C28 | C30 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | O10 | sing | 1.43Å | 1.42Å | |
| C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C30 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| O10 | C9 | sing | 1.43Å | 1.42Å | |
| C23 | C22 | sing | 1.51Å | 1.51Å | |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.47Å | 1.46Å | |
| C19 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C7 | trip | 1.17Å | 1.19Å | |
| N5 | C6 | sing | 1.37Å | 1.37Å | Aromatic |
| N5 | C4 | sing | 1.35Å | 1.35Å | Aromatic |
| C7 | C6 | sing | 1.43Å | 1.42Å | |
| C6 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C3 | sing | 1.47Å | 1.44Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.45Å | |
| C3 | C2 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | O1 | doub | 1.22Å | 1.24Å | |
| C2 | N21 | sing | 1.35Å | 1.35Å | |
| N21 | C22 | sing | 1.47Å | 1.46Å | |
| C22 | C31 | sing | 1.53Å | 1.52Å | |
| C17 | CL18 | sing | 1.74Å | 1.74Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C32 | sing | 1.51Å | 1.51Å | |
| C14 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | F15 | sing | 1.35Å | 1.37Å | |
| C32 | N33 | sing | 1.35Å | 1.32Å | |
| C32 | O34 | doub | 1.21Å | 1.25Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| N5 | H5 | sing | 0.97Å | 1.00Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| N21 | H13 | sing | 0.97Å | 1.00Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C30 | H15 | sing | 1.08Å | 1.08Å | |
| C31 | H16 | sing | 1.09Å | 1.10Å | |
| C31 | H17 | sing | 1.09Å | 1.10Å | |
| N33 | H18 | sing | 0.97Å | 1.00Å | |
| N33 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL29 | C28 | C26 | 120.3° | 120.0° |
| CL29 | C28 | C30 | 120.0° | 120.0° |
| F27 | C26 | C28 | 119.4° | 120.0° |
| F27 | C26 | C25 | 119.3° | 120.0° |
| C28 | C26 | C25 | 121.2° | 120.0° |
| C26 | C28 | C30 | 119.7° | 120.0° |
| C26 | C25 | C24 | 118.9° | 119.9° |
| C26 | C25 | H14 | 120.6° | 120.0° |
| C28 | C30 | C23 | 120.1° | 120.0° |
| C28 | C30 | H15 | 120.0° | 120.0° |
| C11 | O10 | C9 | 111.7° | 114.0° |
| O10 | C11 | H8 | 109.5° | 109.5° |
| O10 | C11 | H9 | 109.5° | 109.5° |
| O10 | C11 | H10 | 109.5° | 109.5° |
| C25 | C24 | C23 | 121.3° | 120.1° |
| C25 | C24 | H4 | 119.4° | 120.0° |
| C24 | C25 | H14 | 120.6° | 120.0° |
| C30 | C23 | C24 | 118.9° | 120.0° |
| C30 | C23 | C22 | 121.4° | 119.9° |
| C23 | C30 | H15 | 120.0° | 120.0° |
| C24 | C23 | C22 | 119.5° | 120.0° |
| C23 | C24 | H4 | 119.4° | 119.9° |
| O10 | C9 | C8 | 110.9° | 109.5° |
| O10 | C9 | H6 | 109.1° | 109.5° |
| O10 | C9 | H7 | 109.1° | 109.5° |
| C23 | C22 | N21 | 113.4° | 109.5° |
| C23 | C22 | C31 | 110.0° | 109.5° |
| C23 | C22 | H3 | 107.3° | 109.5° |
| C19 | C20 | C13 | 121.2° | 119.9° |
| C20 | C19 | C17 | 119.3° | 120.2° |
| C19 | C20 | H2 | 119.4° | 120.1° |
| C20 | C19 | H12 | 120.3° | 119.9° |
| C20 | C13 | C12 | 119.8° | 120.1° |
| C20 | C13 | C14 | 117.3° | 119.8° |
| C13 | C20 | H2 | 119.4° | 120.0° |
| C9 | C8 | C7 | 176.6° | 179.9° |
| C8 | C9 | H6 | 109.1° | 109.5° |
| C8 | C9 | H7 | 109.1° | 109.4° |
| C19 | C17 | CL18 | 118.7° | 119.8° |
| C19 | C17 | C16 | 121.9° | 120.3° |
| C17 | C19 | H12 | 120.3° | 119.9° |
| C8 | C7 | C6 | 175.3° | 179.9° |
| C6 | N5 | C4 | 110.3° | 110.6° |
| N5 | C6 | C7 | 122.9° | 125.9° |
| N5 | C6 | C12 | 107.7° | 108.2° |
| C6 | N5 | H5 | 124.9° | 124.7° |
| N5 | C4 | C3 | 108.5° | 109.1° |
| N5 | C4 | H1 | 125.7° | 125.4° |
| C4 | N5 | H5 | 124.8° | 124.7° |
| C7 | C6 | C12 | 129.3° | 125.9° |
| C6 | C12 | C3 | 106.9° | 105.9° |
| C6 | C12 | C13 | 123.1° | 127.1° |
| C4 | C3 | C12 | 106.5° | 106.3° |
| C4 | C3 | C2 | 128.1° | 126.8° |
| C3 | C4 | H1 | 125.7° | 125.5° |
| C3 | C12 | C13 | 129.9° | 127.1° |
| C12 | C3 | C2 | 125.1° | 126.9° |
| C12 | C13 | C14 | 122.9° | 120.1° |
| C3 | C2 | O1 | 120.6° | 120.0° |
| C3 | C2 | N21 | 116.4° | 120.0° |
| C13 | C14 | C16 | 123.0° | 119.8° |
| C13 | C14 | F15 | 117.9° | 120.1° |
| O1 | C2 | N21 | 123.0° | 120.0° |
| C2 | N21 | C22 | 121.1° | 120.0° |
| C2 | N21 | H13 | 119.4° | 120.0° |
| N21 | C22 | C31 | 110.6° | 109.5° |
| N21 | C22 | H3 | 107.9° | 109.5° |
| C22 | N21 | H13 | 119.5° | 120.0° |
| C22 | C31 | C32 | 110.0° | 109.5° |
| C31 | C22 | H3 | 107.3° | 109.4° |
| C22 | C31 | H16 | 109.3° | 109.5° |
| C22 | C31 | H17 | 109.4° | 109.5° |
| CL18 | C17 | C16 | 119.4° | 119.9° |
| C17 | C16 | C14 | 117.3° | 120.1° |
| C17 | C16 | H11 | 121.4° | 120.0° |
| C31 | C32 | N33 | 115.8° | 120.0° |
| C31 | C32 | O34 | 120.8° | 120.0° |
| C32 | C31 | H16 | 109.3° | 109.5° |
| C32 | C31 | H17 | 109.3° | 109.5° |
| C16 | C14 | F15 | 119.1° | 120.1° |
| C14 | C16 | H11 | 121.4° | 119.9° |
| N33 | C32 | O34 | 123.3° | 120.0° |
| C32 | N33 | H18 | 120.0° | 120.0° |
| C32 | N33 | H19 | 120.0° | 120.0° |
| H6 | C9 | H7 | 109.5° | 109.4° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H8 | C11 | H10 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.4° | 109.4° |
| H16 | C31 | H17 | 109.5° | 109.4° |
| H18 | N33 | H19 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL29 | C28 | C26 | F27 | 2.9° | 0.8° |
| CL29 | C28 | C26 | C30 | 179.9° | 179.2° |
| CL29 | C28 | C26 | C25 | 179.7° | 180.0° |
| CL29 | C28 | C30 | C23 | 179.9° | 179.7° |
| CL29 | C28 | C30 | H15 | 0.1° | 0.8° |
| F27 | C26 | C28 | C25 | 177.4° | 179.2° |
| F27 | C26 | C28 | C30 | 177.2° | 180.0° |
| F27 | C26 | C25 | C24 | 177.2° | 179.8° |
| F27 | C26 | C25 | H14 | 2.8° | 0.4° |
| C28 | C26 | C25 | C24 | 0.2° | 0.6° |
| C26 | C28 | C30 | C23 | 0.1° | 0.5° |
| C28 | C26 | C25 | H14 | 179.8° | 179.6° |
| C26 | C28 | C30 | H15 | 180.0° | 180.0° |
| C25 | C26 | C28 | C30 | 0.2° | 0.8° |
| C26 | C25 | C24 | H14 | 180.0° | 179.9° |
| C26 | C25 | C24 | C23 | 0.1° | 0.0° |
| C26 | C25 | C24 | H4 | 179.9° | 179.7° |
| C28 | C30 | C23 | H15 | 180.0° | 179.5° |
| C28 | C30 | C23 | C24 | 0.2° | 0.1° |
| C28 | C30 | C23 | C22 | 174.9° | 180.0° |
| C11 | O10 | C9 | C8 | 64.2° | 180.0° |
| C11 | O10 | C9 | H6 | 175.6° | 60.0° |
| C11 | O10 | C9 | H7 | 56.0° | 60.0° |
| O10 | C11 | H8 | H9 | 120.0° | 120.0° |
| O10 | C11 | H8 | H10 | 120.0° | 120.0° |
| O10 | C11 | H9 | H10 | 120.0° | 120.0° |
| C25 | C24 | C23 | C30 | 0.1° | 0.3° |
| C25 | C24 | C23 | H4 | 180.0° | 179.7° |
| C25 | C24 | C23 | C22 | 175.0° | 179.8° |
| C30 | C23 | C24 | C22 | 175.2° | 179.9° |
| C30 | C23 | C22 | N21 | 21.6° | 40.1° |
| C30 | C23 | C22 | C31 | 102.9° | 80.0° |
| C30 | C23 | C22 | H3 | 140.7° | 160.1° |
| C30 | C23 | C24 | H4 | 179.9° | 180.0° |
| C24 | C23 | C22 | N21 | 163.4° | 140.0° |
| C24 | C23 | C22 | C31 | 72.1° | 100.0° |
| C24 | C23 | C22 | H3 | 44.3° | 20.0° |
| C23 | C24 | C25 | H14 | 179.9° | 179.9° |
| C24 | C23 | C30 | H15 | 179.8° | 179.5° |
| O10 | C9 | C8 | H6 | 120.2° | 120.0° |
| O10 | C9 | C8 | H7 | 120.2° | 120.0° |
| O10 | C9 | C8 | C7 | 162.6° | 80.5° |
| O10 | C9 | H6 | H7 | 119.3° | 120.0° |
| C9 | O10 | C11 | H8 | 180.0° | 180.0° |
| C9 | O10 | C11 | H9 | 60.0° | 60.0° |
| C9 | O10 | C11 | H10 | 60.0° | 60.0° |
| C23 | C22 | N21 | C2 | 89.8° | 85.9° |
| C23 | C22 | N21 | C31 | 124.1° | 120.1° |
| C23 | C22 | N21 | H3 | 118.8° | 120.0° |
| C23 | C22 | C31 | H3 | 116.4° | 120.0° |
| C23 | C22 | C31 | C32 | 175.3° | 174.5° |
| C22 | C23 | C24 | H4 | 5.0° | 0.0° |
| C23 | C22 | N21 | H13 | 90.2° | 94.1° |
| C22 | C23 | C30 | H15 | 5.1° | 0.5° |
| C23 | C22 | C31 | H16 | 64.7° | 65.5° |
| C23 | C22 | C31 | H17 | 55.2° | 54.4° |
| C19 | C20 | C13 | H2 | 180.0° | 180.0° |
| C20 | C19 | C17 | H12 | 180.0° | 180.0° |
| C19 | C20 | C13 | C12 | 178.4° | 179.7° |
| C19 | C20 | C13 | C14 | 0.1° | 0.0° |
| C20 | C19 | C17 | CL18 | 178.3° | 180.0° |
| C20 | C19 | C17 | C16 | 0.2° | 0.0° |
| C13 | C20 | C19 | C17 | 0.0° | 0.0° |
| C20 | C13 | C12 | C6 | 57.8° | 89.7° |
| C20 | C13 | C12 | C3 | 118.5° | 90.8° |
| C20 | C13 | C12 | C14 | 178.4° | 179.8° |
| C20 | C13 | C14 | C16 | 0.0° | 0.0° |
| C20 | C13 | C14 | F15 | 178.5° | 180.0° |
| C13 | C20 | C19 | H12 | 179.9° | 180.0° |
| C9 | C8 | C7 | C6 | 89.6° | 149.1° |
| C8 | C9 | H6 | H7 | 119.4° | 119.9° |
| C19 | C17 | CL18 | C16 | 178.6° | 180.0° |
| C19 | C17 | C16 | C14 | 0.3° | 0.0° |
| C17 | C19 | C20 | H2 | 179.9° | 180.0° |
| C19 | C17 | C16 | H11 | 179.7° | 180.0° |
| C8 | C7 | C6 | N5 | 138.6° | 109.1° |
| C8 | C7 | C6 | C12 | 41.4° | 70.4° |
| C7 | C8 | C9 | H6 | 42.4° | 39.6° |
| C7 | C8 | C9 | H7 | 77.2° | 159.5° |
| C6 | N5 | C4 | H5 | 180.0° | 179.8° |
| N5 | C6 | C7 | C12 | 180.0° | 179.5° |
| C6 | N5 | C4 | C3 | 1.4° | 0.0° |
| N5 | C6 | C12 | C3 | 0.1° | 0.4° |
| N5 | C6 | C12 | C13 | 177.1° | 180.0° |
| C6 | N5 | C4 | H1 | 178.6° | 179.7° |
| C4 | N5 | C6 | C7 | 179.2° | 179.9° |
| C4 | N5 | C6 | C12 | 0.8° | 0.3° |
| N5 | C4 | C3 | H1 | 180.0° | 179.7° |
| N5 | C4 | C3 | C12 | 1.4° | 0.3° |
| N5 | C4 | C3 | C2 | 173.0° | 179.7° |
| C7 | C6 | C12 | C3 | 179.9° | 180.0° |
| C7 | C6 | C12 | C13 | 2.9° | 0.4° |
| C7 | C6 | N5 | H5 | 0.8° | 0.3° |
| C6 | C12 | C3 | C4 | 0.9° | 0.5° |
| C6 | C12 | C3 | C13 | 176.7° | 179.5° |
| C6 | C12 | C3 | C2 | 173.6° | 179.6° |
| C6 | C12 | C13 | C14 | 123.8° | 90.0° |
| C12 | C6 | N5 | H5 | 179.2° | 179.9° |
| C4 | C3 | C12 | C2 | 174.6° | 180.0° |
| C4 | C3 | C12 | C13 | 177.6° | 180.0° |
| C4 | C3 | C2 | O1 | 167.0° | 179.9° |
| C4 | C3 | C2 | N21 | 12.4° | 0.0° |
| C3 | C4 | N5 | H5 | 178.6° | 179.8° |
| C3 | C12 | C13 | C14 | 60.0° | 89.4° |
| C12 | C3 | C2 | O1 | 6.4° | 0.1° |
| C12 | C3 | C2 | N21 | 174.2° | 180.0° |
| C12 | C3 | C4 | H1 | 178.6° | 180.0° |
| C13 | C12 | C3 | C2 | 3.1° | 0.0° |
| C12 | C13 | C14 | C16 | 178.5° | 179.7° |
| C12 | C13 | C14 | F15 | 0.0° | 0.2° |
| C12 | C13 | C20 | H2 | 1.5° | 0.2° |
| C3 | C2 | O1 | N21 | 179.4° | 179.9° |
| C3 | C2 | N21 | C22 | 172.4° | 175.0° |
| C2 | C3 | C4 | H1 | 7.0° | 0.0° |
| C3 | C2 | N21 | H13 | 7.5° | 5.1° |
| C13 | C14 | C16 | C17 | 0.2° | 0.0° |
| C13 | C14 | C16 | F15 | 178.5° | 180.0° |
| C14 | C13 | C20 | H2 | 180.0° | 180.0° |
| C13 | C14 | C16 | H11 | 179.8° | 180.0° |
| O1 | C2 | N21 | C22 | 7.0° | 5.1° |
| O1 | C2 | N21 | H13 | 173.0° | 174.9° |
| C2 | N21 | C22 | H13 | 180.0° | 180.0° |
| C2 | N21 | C22 | C31 | 146.1° | 154.0° |
| C2 | N21 | C22 | H3 | 29.0° | 34.1° |
| N21 | C22 | C31 | H3 | 117.5° | 119.9° |
| N21 | C22 | C31 | C32 | 58.7° | 65.5° |
| N21 | C22 | C31 | H16 | 61.4° | 54.5° |
| N21 | C22 | C31 | H17 | 178.8° | 174.5° |
| C22 | C31 | C32 | H16 | 120.1° | 120.0° |
| C22 | C31 | C32 | H17 | 120.1° | 120.1° |
| C22 | C31 | C32 | N33 | 117.1° | 174.6° |
| C22 | C31 | C32 | O34 | 60.4° | 5.4° |
| C31 | C22 | N21 | H13 | 34.0° | 26.0° |
| C22 | C31 | H16 | H17 | 119.8° | 120.0° |
| CL18 | C17 | C16 | C14 | 178.3° | 180.0° |
| CL18 | C17 | C16 | H11 | 1.7° | 0.0° |
| CL18 | C17 | C19 | H12 | 1.7° | 0.0° |
| C17 | C16 | C14 | H11 | 180.0° | 179.9° |
| C17 | C16 | C14 | F15 | 178.3° | 180.0° |
| C16 | C17 | C19 | H12 | 179.7° | 180.0° |
| C31 | C32 | N33 | O34 | 177.5° | 180.0° |
| C32 | C31 | C22 | H3 | 58.8° | 54.5° |
| C32 | C31 | H16 | H17 | 119.7° | 120.0° |
| C31 | C32 | N33 | H18 | 177.5° | 0.0° |
| C31 | C32 | N33 | H19 | 2.5° | 180.0° |
| F15 | C14 | C16 | H11 | 1.7° | 0.0° |
| N33 | C32 | C31 | H16 | 2.9° | 54.5° |
| N33 | C32 | C31 | H17 | 122.8° | 65.4° |
| C32 | N33 | H18 | H19 | 180.0° | 180.0° |
| O34 | C32 | C31 | H16 | 179.5° | 125.4° |
| O34 | C32 | C31 | H17 | 59.7° | 114.6° |
| O34 | C32 | N33 | H18 | 0.0° | 180.0° |
| O34 | C32 | N33 | H19 | 180.0° | 0.0° |
| H1 | C4 | N5 | H5 | 1.3° | 0.1° |
| H2 | C20 | C19 | H12 | 0.1° | 0.0° |
| H3 | C22 | N21 | H13 | 151.1° | 145.9° |
| H3 | C22 | C31 | H16 | 178.9° | 174.5° |
| H3 | C22 | C31 | H17 | 61.2° | 65.6° |
| H4 | C24 | C25 | H14 | 0.1° | 0.2° |
| H8 | C11 | H9 | H10 | 120.0° | 120.0° |
