A1ETL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | C21 | sing | 1.53Å | 1.54Å | |
| C25 | C23 | sing | 1.53Å | 1.53Å | |
| C24 | C23 | sing | 1.53Å | 1.54Å | |
| C20 | N19 | sing | 1.47Å | 1.32Å | |
| C20 | C17 | sing | 1.53Å | 1.39Å | |
| C21 | N19 | sing | 1.47Å | 1.45Å | |
| N19 | C18 | sing | 1.47Å | 1.32Å | |
| O8 | C4 | sing | 1.36Å | 1.41Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.54Å | 1.39Å | |
| C17 | C2 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| O15 | S13 | doub | 1.42Å | 1.62Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | N9 | sing | 1.40Å | 1.44Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| S13 | N9 | sing | 1.67Å | 1.65Å | |
| S13 | N12 | sing | 1.67Å | 1.64Å | |
| S13 | O14 | doub | 1.42Å | 1.61Å | |
| N9 | C10 | sing | 1.47Å | 1.47Å | |
| C6 | F7 | sing | 1.35Å | 1.37Å | |
| N12 | C11 | sing | 1.34Å | 1.46Å | |
| C10 | C11 | sing | 1.49Å | 1.67Å | |
| C11 | O16 | doub | 1.21Å | 1.39Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| N12 | H3 | sing | 0.97Å | 1.00Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C3 | H21 | sing | 1.08Å | 1.08Å | |
| O8 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C22 | C21 | 114.4° | 109.5° |
| C22 | C23 | C25 | 110.3° | 109.4° |
| C22 | C23 | C24 | 112.4° | 109.5° |
| C23 | C22 | H9 | 108.3° | 109.5° |
| C23 | C22 | H10 | 108.2° | 109.5° |
| C22 | C23 | H17 | 107.3° | 109.5° |
| C22 | C21 | N19 | 107.1° | 109.5° |
| C22 | C21 | H7 | 110.0° | 109.5° |
| C22 | C21 | H8 | 110.0° | 109.4° |
| C21 | C22 | H9 | 108.2° | 109.4° |
| C21 | C22 | H10 | 108.2° | 109.5° |
| C25 | C23 | C24 | 112.0° | 109.5° |
| C25 | C23 | H17 | 107.3° | 109.4° |
| C23 | C25 | H18 | 109.5° | 109.5° |
| C23 | C25 | H19 | 109.5° | 109.5° |
| C23 | C25 | H20 | 109.5° | 109.5° |
| C23 | C24 | H11 | 109.5° | 109.4° |
| C23 | C24 | H12 | 109.5° | 109.4° |
| C23 | C24 | H13 | 109.5° | 109.4° |
| C24 | C23 | H17 | 107.3° | 109.5° |
| N19 | C20 | C17 | 89.3° | 88.0° |
| C20 | N19 | C21 | 132.9° | 111.0° |
| C20 | N19 | C18 | 93.5° | 87.8° |
| N19 | C20 | H5 | 114.3° | 113.4° |
| N19 | C20 | H6 | 114.2° | 113.5° |
| C20 | C17 | C18 | 87.7° | 83.6° |
| C20 | C17 | C2 | 137.5° | 114.2° |
| C20 | C17 | H4 | 93.1° | 114.3° |
| C17 | C20 | H5 | 114.2° | 113.5° |
| C17 | C20 | H6 | 114.3° | 113.5° |
| C21 | N19 | C18 | 133.6° | 111.0° |
| N19 | C21 | H7 | 110.1° | 109.5° |
| N19 | C21 | H8 | 110.0° | 109.5° |
| N19 | C18 | C17 | 89.4° | 87.9° |
| N19 | C18 | H15 | 114.2° | 113.5° |
| N19 | C18 | H16 | 114.2° | 113.6° |
| O8 | C4 | C3 | 119.5° | 120.1° |
| O8 | C4 | C5 | 121.5° | 120.1° |
| C4 | O8 | H23 | 109.5° | 114.0° |
| C4 | C3 | C2 | 118.7° | 120.1° |
| C3 | C4 | C5 | 119.0° | 119.9° |
| C4 | C3 | H21 | 120.6° | 120.0° |
| C3 | C2 | C17 | 115.7° | 119.9° |
| C3 | C2 | C1 | 122.8° | 120.2° |
| C2 | C3 | H21 | 120.7° | 120.0° |
| C18 | C17 | C2 | 133.8° | 114.2° |
| C18 | C17 | H4 | 93.1° | 114.2° |
| C17 | C18 | H15 | 114.2° | 113.5° |
| C17 | C18 | H16 | 114.2° | 113.4° |
| C17 | C2 | C1 | 121.2° | 119.9° |
| C2 | C17 | H4 | 92.9° | 113.3° |
| C4 | C5 | N9 | 116.4° | 120.1° |
| C4 | C5 | C6 | 121.6° | 119.8° |
| O15 | S13 | N9 | 103.5° | 107.2° |
| O15 | S13 | N12 | 113.5° | 107.2° |
| O15 | S13 | O14 | 110.4° | 123.8° |
| C2 | C1 | C6 | 118.3° | 120.2° |
| C2 | C1 | H14 | 120.9° | 119.9° |
| N9 | C5 | C6 | 121.9° | 120.1° |
| C5 | N9 | S13 | 130.0° | 127.9° |
| C5 | N9 | C10 | 120.1° | 127.9° |
| C5 | C6 | C1 | 119.6° | 119.9° |
| C5 | C6 | F7 | 121.3° | 120.1° |
| C1 | C6 | F7 | 119.2° | 120.0° |
| C6 | C1 | H14 | 120.9° | 120.0° |
| N9 | S13 | N12 | 104.5° | 102.3° |
| N9 | S13 | O14 | 113.9° | 107.2° |
| S13 | N9 | C10 | 109.6° | 104.1° |
| N12 | S13 | O14 | 110.8° | 107.3° |
| S13 | N12 | C11 | 108.8° | 107.4° |
| S13 | N12 | H3 | 125.6° | 126.2° |
| N9 | C10 | C11 | 107.2° | 111.3° |
| N9 | C10 | H1 | 110.1° | 109.1° |
| N9 | C10 | H2 | 110.0° | 109.1° |
| N12 | C11 | C10 | 109.3° | 114.8° |
| N12 | C11 | O16 | 125.9° | 122.6° |
| C11 | N12 | H3 | 125.6° | 126.3° |
| C10 | C11 | O16 | 121.8° | 122.6° |
| C11 | C10 | H1 | 110.1° | 109.2° |
| C11 | C10 | H2 | 110.0° | 109.1° |
| H1 | C10 | H2 | 109.5° | 109.0° |
| H5 | C20 | H6 | 109.5° | 112.8° |
| H7 | C21 | H8 | 109.5° | 109.5° |
| H9 | C22 | H10 | 109.5° | 109.4° |
| H11 | C24 | H12 | 109.4° | 109.5° |
| H11 | C24 | H13 | 109.4° | 109.5° |
| H12 | C24 | H13 | 109.5° | 109.5° |
| H15 | C18 | H16 | 109.5° | 112.7° |
| H18 | C25 | H19 | 109.4° | 109.4° |
| H18 | C25 | H20 | 109.5° | 109.5° |
| H19 | C25 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C22 | C21 | H9 | 120.7° | 120.0° |
| C23 | C22 | C21 | H10 | 120.7° | 120.0° |
| C22 | C23 | C25 | C24 | 126.0° | 120.0° |
| C22 | C23 | C25 | H17 | 116.5° | 120.0° |
| C22 | C23 | C24 | H17 | 117.7° | 120.0° |
| C23 | C22 | C21 | N19 | 120.3° | 180.0° |
| C23 | C22 | C21 | H7 | 0.7° | 60.0° |
| C23 | C22 | C21 | H8 | 120.1° | 60.0° |
| C23 | C22 | H9 | H10 | 117.8° | 120.0° |
| C22 | C23 | C24 | H11 | 180.0° | 60.0° |
| C22 | C23 | C24 | H12 | 60.0° | 180.0° |
| C22 | C23 | C24 | H13 | 60.0° | 60.0° |
| C22 | C23 | C25 | H18 | 180.0° | 60.0° |
| C22 | C23 | C25 | H19 | 60.0° | 60.0° |
| C22 | C23 | C25 | H20 | 60.0° | 180.0° |
| C21 | C22 | C23 | C25 | 168.7° | 65.0° |
| C21 | C22 | C23 | C24 | 65.6° | 175.0° |
| C22 | C21 | N19 | C20 | 63.6° | 170.0° |
| C22 | C21 | N19 | H7 | 119.6° | 120.0° |
| C22 | C21 | N19 | H8 | 119.6° | 120.0° |
| C22 | C21 | N19 | C18 | 116.1° | 74.0° |
| C22 | C21 | H7 | H8 | 121.1° | 120.0° |
| C21 | C22 | H9 | H10 | 117.8° | 120.0° |
| C21 | C22 | C23 | H17 | 52.1° | 54.9° |
| C25 | C23 | C24 | H17 | 117.5° | 120.0° |
| C25 | C23 | C22 | H9 | 70.6° | 175.0° |
| C25 | C23 | C22 | H10 | 47.9° | 55.1° |
| C25 | C23 | C24 | H11 | 55.2° | 60.0° |
| C25 | C23 | C24 | H12 | 64.8° | 60.0° |
| C25 | C23 | C24 | H13 | 175.1° | 180.0° |
| C23 | C25 | H18 | H19 | 120.0° | 120.0° |
| C23 | C25 | H18 | H20 | 120.0° | 120.0° |
| C23 | C25 | H19 | H20 | 120.0° | 120.1° |
| C24 | C23 | C22 | H9 | 55.2° | 55.0° |
| C24 | C23 | C22 | H10 | 173.7° | 64.9° |
| C23 | C24 | H11 | H12 | 120.0° | 120.0° |
| C23 | C24 | H11 | H13 | 120.0° | 119.9° |
| C23 | C24 | H12 | H13 | 120.0° | 119.9° |
| C24 | C23 | C25 | H18 | 54.0° | 60.0° |
| C24 | C23 | C25 | H19 | 174.0° | 180.0° |
| C24 | C23 | C25 | H20 | 66.0° | 60.0° |
| N19 | C20 | C17 | H5 | 116.4° | 114.7° |
| N19 | C20 | C17 | H6 | 116.4° | 114.7° |
| C20 | N19 | C21 | C18 | 179.7° | 96.0° |
| N19 | C20 | C17 | C18 | 2.3° | 26.0° |
| N19 | C20 | C17 | C2 | 171.6° | 139.7° |
| N19 | C20 | C17 | H4 | 90.7° | 87.6° |
| N19 | C20 | H5 | H6 | 129.5° | 130.8° |
| C20 | N19 | C21 | H7 | 176.7° | 70.0° |
| C20 | N19 | C21 | H8 | 56.0° | 50.0° |
| C20 | N19 | C18 | H15 | 114.0° | 141.8° |
| C20 | N19 | C18 | H16 | 118.9° | 87.8° |
| C17 | C20 | N19 | C21 | 177.7° | 138.7° |
| C20 | C17 | C2 | C3 | 22.3° | 146.2° |
| C20 | C17 | C18 | C2 | 170.0° | 113.7° |
| C20 | C17 | C18 | H4 | 93.0° | 113.8° |
| C20 | C17 | C2 | H4 | 97.8° | 133.2° |
| C20 | C17 | C2 | C1 | 164.1° | 33.9° |
| C17 | C20 | H5 | H6 | 129.6° | 130.8° |
| C20 | C17 | C18 | H15 | 114.1° | 140.8° |
| C20 | C17 | C18 | H16 | 118.8° | 88.8° |
| C21 | N19 | C18 | C17 | 177.7° | 138.7° |
| C21 | N19 | C20 | H5 | 61.3° | 23.9° |
| C21 | N19 | C20 | H6 | 65.8° | 106.5° |
| N19 | C21 | H7 | H8 | 121.1° | 120.0° |
| N19 | C21 | C22 | H9 | 119.0° | 60.0° |
| N19 | C21 | C22 | H10 | 0.4° | 60.0° |
| C21 | N19 | C18 | H15 | 65.8° | 106.5° |
| C21 | N19 | C18 | H16 | 61.3° | 23.9° |
| N19 | C18 | C17 | H15 | 116.4° | 114.8° |
| N19 | C18 | C17 | H16 | 116.4° | 114.8° |
| N19 | C18 | C17 | C2 | 172.3° | 139.7° |
| N19 | C18 | C17 | H4 | 90.7° | 87.8° |
| C18 | N19 | C20 | H5 | 118.9° | 87.8° |
| C18 | N19 | C20 | H6 | 114.0° | 141.8° |
| C18 | N19 | C21 | H7 | 3.5° | 166.0° |
| C18 | N19 | C21 | H8 | 124.3° | 46.0° |
| N19 | C18 | H15 | H16 | 129.5° | 130.9° |
| O8 | C4 | C3 | C5 | 179.4° | 179.7° |
| O8 | C4 | C3 | C2 | 179.3° | 179.8° |
| O8 | C4 | C5 | N9 | 0.5° | 0.3° |
| O8 | C4 | C5 | C6 | 179.6° | 179.7° |
| O8 | C4 | C3 | H21 | 0.7° | 0.3° |
| C4 | C3 | C2 | H21 | 180.0° | 180.0° |
| C4 | C3 | C2 | C17 | 175.8° | 179.9° |
| C4 | C3 | C2 | C1 | 2.2° | 0.0° |
| C3 | C4 | C5 | N9 | 178.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | O8 | H23 | 180.0° | 90.3° |
| C3 | C2 | C17 | C18 | 142.8° | 120.0° |
| C3 | C2 | C17 | C1 | 173.7° | 180.0° |
| C2 | C3 | C4 | C5 | 1.3° | 0.0° |
| C3 | C2 | C1 | C6 | 1.9° | 0.0° |
| C3 | C2 | C17 | H4 | 120.1° | 13.0° |
| C3 | C2 | C1 | H14 | 178.2° | 180.0° |
| C18 | C17 | C2 | H4 | 97.1° | 132.9° |
| C18 | C17 | C2 | C1 | 30.9° | 60.0° |
| C18 | C17 | C20 | H5 | 118.8° | 88.7° |
| C18 | C17 | C20 | H6 | 114.1° | 140.8° |
| C17 | C18 | H15 | H16 | 129.6° | 130.7° |
| C17 | C2 | C1 | C6 | 175.1° | 180.0° |
| C2 | C17 | C20 | H5 | 71.9° | 24.9° |
| C2 | C17 | C20 | H6 | 55.2° | 105.6° |
| C17 | C2 | C1 | H14 | 4.9° | 0.0° |
| C2 | C17 | C18 | H15 | 55.9° | 105.5° |
| C2 | C17 | C18 | H16 | 71.3° | 24.8° |
| C17 | C2 | C3 | H21 | 4.2° | 0.0° |
| C4 | C5 | N9 | C6 | 179.1° | 180.0° |
| C4 | C5 | C6 | C1 | 0.2° | 0.0° |
| C4 | C5 | N9 | S13 | 93.2° | 90.0° |
| C4 | C5 | N9 | C10 | 81.2° | 90.0° |
| C4 | C5 | C6 | F7 | 178.9° | 180.0° |
| C5 | C4 | C3 | H21 | 178.7° | 180.0° |
| C5 | C4 | O8 | H23 | 0.6° | 90.0° |
| O15 | S13 | N9 | C5 | 57.0° | 67.5° |
| O15 | S13 | N9 | N12 | 119.1° | 112.5° |
| O15 | S13 | N9 | O14 | 119.9° | 134.8° |
| O15 | S13 | N12 | O14 | 124.9° | 134.9° |
| O15 | S13 | N9 | C10 | 117.8° | 112.5° |
| O15 | S13 | N12 | C11 | 105.6° | 112.5° |
| O15 | S13 | N12 | H3 | 74.4° | 67.4° |
| C2 | C1 | C6 | C5 | 0.7° | 0.0° |
| C2 | C1 | C6 | H14 | 180.0° | 180.0° |
| C2 | C1 | C6 | F7 | 179.7° | 180.0° |
| C1 | C2 | C17 | H4 | 66.3° | 167.1° |
| C1 | C2 | C3 | H21 | 177.8° | 180.0° |
| N9 | C5 | C6 | C1 | 179.2° | 179.9° |
| C5 | N9 | S13 | C10 | 174.8° | 180.0° |
| C5 | N9 | S13 | N12 | 176.1° | 180.0° |
| C5 | N9 | S13 | O14 | 62.8° | 67.3° |
| N9 | C5 | C6 | F7 | 0.2° | 0.0° |
| C5 | N9 | C10 | C11 | 171.8° | 180.0° |
| C5 | N9 | C10 | H1 | 52.2° | 59.5° |
| C5 | N9 | C10 | H2 | 68.5° | 59.6° |
| C5 | C6 | C1 | F7 | 179.0° | 180.0° |
| C6 | C5 | N9 | S13 | 87.8° | 89.9° |
| C6 | C5 | N9 | C10 | 97.9° | 90.0° |
| C5 | C6 | C1 | H14 | 179.4° | 180.0° |
| N9 | S13 | N12 | O14 | 123.1° | 112.6° |
| N9 | S13 | N12 | C11 | 6.4° | 0.0° |
| S13 | N9 | C10 | C11 | 3.6° | 0.0° |
| S13 | N9 | C10 | H1 | 123.2° | 120.5° |
| S13 | N9 | C10 | H2 | 116.1° | 120.4° |
| N9 | S13 | N12 | H3 | 173.6° | 179.9° |
| N12 | S13 | N9 | C10 | 1.3° | 0.0° |
| S13 | N12 | C11 | H3 | 180.0° | 179.9° |
| S13 | N12 | C11 | C10 | 8.7° | 0.0° |
| S13 | N12 | C11 | O16 | 169.0° | 179.9° |
| O14 | S13 | N9 | C10 | 122.4° | 112.7° |
| O14 | S13 | N12 | C11 | 129.5° | 112.6° |
| O14 | S13 | N12 | H3 | 50.5° | 67.5° |
| N9 | C10 | C11 | N12 | 7.9° | 0.0° |
| N9 | C10 | C11 | H1 | 119.7° | 120.5° |
| N9 | C10 | C11 | H2 | 119.6° | 120.4° |
| N9 | C10 | C11 | O16 | 169.2° | 179.9° |
| N9 | C10 | H1 | H2 | 121.0° | 119.0° |
| F7 | C6 | C1 | H14 | 0.3° | 0.0° |
| N12 | C11 | C10 | O16 | 161.3° | 179.9° |
| N12 | C11 | C10 | H1 | 127.6° | 120.5° |
| N12 | C11 | C10 | H2 | 111.7° | 120.5° |
| C11 | C10 | H1 | H2 | 121.1° | 119.1° |
| C10 | C11 | N12 | H3 | 171.3° | 179.9° |
| O16 | C11 | C10 | H1 | 71.1° | 59.4° |
| O16 | C11 | C10 | H2 | 49.6° | 59.7° |
| O16 | C11 | N12 | H3 | 11.0° | 0.2° |
| H4 | C17 | C20 | H5 | 25.8° | 157.6° |
| H4 | C17 | C20 | H6 | 152.9° | 27.1° |
| H4 | C17 | C18 | H15 | 152.9° | 27.0° |
| H4 | C17 | C18 | H16 | 25.7° | 157.3° |
| H7 | C21 | C22 | H9 | 121.4° | 60.0° |
| H7 | C21 | C22 | H10 | 120.1° | 180.0° |
| H8 | C21 | C22 | H9 | 0.7° | 180.0° |
| H8 | C21 | C22 | H10 | 119.2° | 60.0° |
| H9 | C22 | C23 | H17 | 172.8° | 65.0° |
| H10 | C22 | C23 | H17 | 68.6° | 175.0° |
| H11 | C24 | H12 | H13 | 120.0° | 120.1° |
| H11 | C24 | C23 | H17 | 62.3° | 180.0° |
| H12 | C24 | C23 | H17 | 177.7° | 60.0° |
| H13 | C24 | C23 | H17 | 57.6° | 60.0° |
| H17 | C23 | C25 | H18 | 63.5° | 180.0° |
| H17 | C23 | C25 | H19 | 56.5° | 60.0° |
| H17 | C23 | C25 | H20 | 176.5° | 60.0° |
| H18 | C25 | H19 | H20 | 120.0° | 120.0° |






