A1IDL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.54Å | 1.47Å | |
| C16 | S15 | sing | 1.82Å | 1.75Å | |
| C20 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | N14 | sing | 1.46Å | 1.42Å | |
| C19 | C24 | sing | 1.38Å | 1.42Å | Aromatic |
| C19 | C18 | sing | 1.51Å | 1.48Å | |
| C18 | N14 | sing | 1.47Å | 1.46Å | |
| N14 | C6 | sing | 1.39Å | 1.38Å | |
| O26 | S15 | doub | 1.42Å | 1.45Å | |
| S15 | O25 | doub | 1.42Å | 1.43Å | |
| S15 | C5 | sing | 1.77Å | 1.74Å | |
| C6 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| F11 | C1 | sing | 1.35Å | 1.34Å | |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | F13 | sing | 1.35Å | 1.34Å | |
| C4 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | S7 | sing | 1.76Å | 1.75Å | |
| C3 | F12 | sing | 1.35Å | 1.35Å | |
| N10 | S7 | sing | 1.66Å | 1.57Å | |
| S7 | O9 | doub | 1.42Å | 1.43Å | |
| S7 | O8 | doub | 1.42Å | 1.44Å | |
| C16 | H1 | sing | 1.09Å | 1.10Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| N10 | H7 | sing | 0.97Å | 1.00Å | |
| N10 | H8 | sing | 0.97Å | 1.00Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C22 | C23 | 119.9° | 120.0° |
| C22 | C21 | C20 | 121.0° | 120.0° |
| C22 | C21 | H5 | 119.5° | 120.0° |
| C21 | C22 | H12 | 120.0° | 120.0° |
| C22 | C23 | C19 | 118.9° | 120.0° |
| C23 | C22 | H12 | 120.1° | 120.0° |
| C22 | C23 | H13 | 120.5° | 120.0° |
| C21 | C20 | C24 | 120.3° | 120.0° |
| C20 | C21 | H5 | 119.5° | 120.0° |
| C21 | C20 | H11 | 119.9° | 120.0° |
| C23 | C19 | C24 | 122.1° | 120.0° |
| C23 | C19 | C18 | 116.2° | 120.0° |
| C19 | C23 | H13 | 120.6° | 120.0° |
| C17 | C16 | S15 | 118.5° | 106.6° |
| C16 | C17 | N14 | 112.7° | 109.2° |
| C17 | C16 | H1 | 107.2° | 110.0° |
| C17 | C16 | H2 | 107.2° | 110.0° |
| C16 | C17 | H3 | 108.6° | 109.5° |
| C16 | C17 | H4 | 108.7° | 109.5° |
| C16 | S15 | O26 | 107.3° | 110.8° |
| C16 | S15 | O25 | 111.6° | 110.8° |
| C16 | S15 | C5 | 103.2° | 102.9° |
| S15 | C16 | H1 | 107.2° | 110.0° |
| S15 | C16 | H2 | 107.1° | 110.0° |
| C20 | C24 | C19 | 117.9° | 120.0° |
| C20 | C24 | H6 | 121.0° | 120.0° |
| C24 | C20 | H11 | 119.9° | 120.0° |
| C17 | N14 | C18 | 110.2° | 111.0° |
| C17 | N14 | C6 | 124.2° | 116.8° |
| N14 | C17 | H3 | 108.7° | 109.5° |
| N14 | C17 | H4 | 108.7° | 109.6° |
| C24 | C19 | C18 | 121.8° | 120.0° |
| C19 | C24 | H6 | 121.1° | 120.0° |
| C19 | C18 | N14 | 113.9° | 109.5° |
| C19 | C18 | H9 | 108.4° | 109.5° |
| C19 | C18 | H10 | 108.3° | 109.4° |
| C18 | N14 | C6 | 121.7° | 111.0° |
| N14 | C18 | H9 | 108.3° | 109.5° |
| N14 | C18 | H10 | 108.4° | 109.5° |
| N14 | C6 | C5 | 120.2° | 124.7° |
| N14 | C6 | C1 | 122.4° | 116.7° |
| O26 | S15 | O25 | 118.1° | 121.3° |
| O26 | S15 | C5 | 110.1° | 104.6° |
| O25 | S15 | C5 | 105.5° | 104.5° |
| S15 | C5 | C6 | 123.3° | 121.0° |
| S15 | C5 | C4 | 118.4° | 118.5° |
| C5 | C6 | C1 | 117.0° | 118.6° |
| C6 | C5 | C4 | 118.1° | 120.5° |
| C6 | C1 | F11 | 115.8° | 119.6° |
| C6 | C1 | C2 | 126.1° | 120.8° |
| C5 | C4 | F13 | 117.3° | 119.8° |
| C5 | C4 | C3 | 121.8° | 120.5° |
| F11 | C1 | C2 | 118.1° | 119.6° |
| C1 | C2 | C3 | 114.6° | 120.1° |
| C1 | C2 | S7 | 126.7° | 120.0° |
| F13 | C4 | C3 | 120.8° | 119.8° |
| C4 | C3 | C2 | 122.2° | 119.4° |
| C4 | C3 | F12 | 118.1° | 120.3° |
| C3 | C2 | S7 | 118.4° | 119.9° |
| C2 | C3 | F12 | 119.6° | 120.3° |
| C2 | S7 | N10 | 109.7° | 107.2° |
| C2 | S7 | O9 | 101.3° | 106.4° |
| C2 | S7 | O8 | 105.7° | 106.4° |
| N10 | S7 | O9 | 111.2° | 106.4° |
| N10 | S7 | O8 | 110.9° | 106.4° |
| S7 | N10 | H7 | 109.5° | 120.1° |
| S7 | N10 | H8 | 109.5° | 119.9° |
| O9 | S7 | O8 | 117.3° | 123.2° |
| H1 | C16 | H2 | 109.5° | 110.1° |
| H3 | C17 | H4 | 109.5° | 109.5° |
| H7 | N10 | H8 | 109.5° | 120.0° |
| H9 | C18 | H10 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C22 | C23 | H12 | 180.0° | 179.2° |
| C22 | C21 | C20 | H5 | 180.0° | 179.5° |
| C21 | C22 | C23 | C19 | 0.4° | 0.5° |
| C22 | C21 | C20 | C24 | 1.6° | 0.5° |
| C22 | C21 | C20 | H11 | 178.4° | 179.5° |
| C21 | C22 | C23 | H13 | 179.6° | 180.0° |
| C23 | C22 | C21 | C20 | 0.8° | 0.8° |
| C22 | C23 | C19 | H13 | 180.0° | 179.5° |
| C22 | C23 | C19 | C24 | 0.9° | 0.1° |
| C22 | C23 | C19 | C18 | 178.7° | 179.7° |
| C23 | C22 | C21 | H5 | 179.2° | 179.7° |
| C21 | C20 | C24 | H11 | 180.0° | 180.0° |
| C21 | C20 | C24 | C19 | 2.0° | 0.0° |
| C21 | C20 | C24 | H6 | 178.0° | 180.0° |
| C20 | C21 | C22 | H12 | 179.2° | 180.0° |
| C23 | C19 | C24 | C20 | 1.7° | 0.3° |
| C23 | C19 | C24 | C18 | 179.6° | 179.6° |
| C23 | C19 | C18 | N14 | 38.8° | 89.7° |
| C23 | C19 | C24 | H6 | 178.3° | 179.7° |
| C23 | C19 | C18 | H9 | 81.8° | 30.4° |
| C23 | C19 | C18 | H10 | 159.5° | 150.3° |
| C19 | C23 | C22 | H12 | 179.6° | 179.7° |
| C17 | C16 | S15 | H1 | 121.3° | 119.2° |
| C17 | C16 | S15 | H2 | 121.3° | 119.2° |
| C16 | C17 | N14 | H3 | 120.5° | 119.9° |
| C16 | C17 | N14 | H4 | 120.5° | 119.9° |
| C16 | C17 | N14 | C18 | 108.9° | 167.4° |
| C16 | C17 | N14 | C6 | 49.0° | 64.1° |
| C17 | C16 | S15 | O26 | 140.6° | 69.3° |
| C17 | C16 | S15 | O25 | 88.5° | 153.2° |
| C17 | C16 | S15 | C5 | 24.3° | 42.0° |
| C17 | C16 | H1 | H2 | 116.0° | 121.4° |
| C16 | C17 | H3 | H4 | 118.5° | 120.2° |
| S15 | C16 | C17 | N14 | 46.9° | 69.2° |
| C16 | S15 | O26 | O25 | 127.2° | 132.4° |
| C16 | S15 | O26 | C5 | 111.6° | 110.2° |
| C16 | S15 | O25 | C5 | 111.4° | 110.2° |
| C16 | S15 | C5 | C6 | 0.8° | 12.0° |
| C16 | S15 | C5 | C4 | 174.7° | 169.0° |
| S15 | C16 | H1 | H2 | 115.9° | 121.5° |
| S15 | C16 | C17 | H3 | 167.4° | 50.7° |
| S15 | C16 | C17 | H4 | 73.6° | 170.9° |
| C20 | C24 | C19 | H6 | 180.0° | 180.0° |
| C20 | C24 | C19 | C18 | 177.9° | 180.0° |
| C24 | C20 | C21 | H5 | 178.4° | 180.0° |
| C17 | N14 | C18 | C19 | 94.5° | 67.9° |
| C17 | N14 | C18 | C6 | 158.5° | 131.6° |
| C17 | N14 | C6 | C5 | 24.9° | 28.6° |
| C17 | N14 | C6 | C1 | 162.5° | 152.7° |
| N14 | C17 | C16 | H1 | 168.2° | 50.1° |
| N14 | C17 | C16 | H2 | 74.4° | 171.5° |
| N14 | C17 | H3 | H4 | 118.5° | 120.2° |
| C17 | N14 | C18 | H9 | 26.1° | 172.0° |
| C17 | N14 | C18 | H10 | 144.8° | 52.1° |
| C24 | C19 | C18 | N14 | 141.6° | 89.9° |
| C24 | C19 | C18 | H9 | 97.7° | 150.0° |
| C24 | C19 | C18 | H10 | 20.9° | 30.0° |
| C19 | C24 | C20 | H11 | 178.0° | 180.0° |
| C24 | C19 | C23 | H13 | 179.1° | 179.5° |
| C19 | C18 | N14 | H9 | 120.7° | 120.1° |
| C19 | C18 | N14 | H10 | 120.6° | 120.0° |
| C19 | C18 | N14 | C6 | 106.9° | 63.7° |
| C18 | C19 | C24 | H6 | 2.1° | 0.1° |
| C19 | C18 | H9 | H10 | 118.0° | 119.9° |
| C18 | C19 | C23 | H13 | 1.3° | 0.2° |
| C18 | N14 | C6 | C5 | 130.5° | 157.1° |
| C18 | N14 | C6 | C1 | 42.1° | 24.2° |
| C18 | N14 | C17 | H3 | 11.6° | 72.7° |
| C18 | N14 | C17 | H4 | 130.6° | 47.4° |
| N14 | C18 | H9 | H10 | 118.0° | 120.0° |
| N14 | C6 | C5 | S15 | 0.0° | 4.0° |
| N14 | C6 | C5 | C1 | 173.0° | 178.7° |
| N14 | C6 | C5 | C4 | 175.5° | 177.0° |
| N14 | C6 | C1 | F11 | 8.0° | 2.1° |
| N14 | C6 | C1 | C2 | 173.1° | 177.3° |
| C6 | N14 | C17 | H3 | 169.4° | 55.8° |
| C6 | N14 | C17 | H4 | 71.5° | 175.9° |
| C6 | N14 | C18 | H9 | 132.4° | 56.4° |
| C6 | N14 | C18 | H10 | 13.7° | 176.4° |
| O26 | S15 | O25 | C5 | 123.5° | 117.5° |
| O26 | S15 | C5 | C6 | 115.1° | 103.8° |
| O26 | S15 | C5 | C4 | 60.5° | 75.2° |
| O26 | S15 | C16 | H1 | 98.1° | 171.5° |
| O26 | S15 | C16 | H2 | 19.3° | 50.0° |
| O25 | S15 | C5 | C6 | 116.4° | 127.8° |
| O25 | S15 | C5 | C4 | 68.0° | 53.2° |
| O25 | S15 | C16 | H1 | 32.8° | 33.9° |
| O25 | S15 | C16 | H2 | 150.2° | 87.6° |
| S15 | C5 | C6 | C4 | 175.6° | 179.0° |
| S15 | C5 | C6 | C1 | 173.0° | 177.2° |
| S15 | C5 | C4 | F13 | 5.2° | 1.9° |
| S15 | C5 | C4 | C3 | 171.9° | 178.0° |
| C5 | S15 | C16 | H1 | 145.6° | 77.2° |
| C5 | S15 | C16 | H2 | 97.0° | 161.2° |
| C5 | C6 | C1 | F11 | 179.2° | 179.1° |
| C5 | C6 | C1 | C2 | 0.4° | 1.6° |
| C6 | C5 | C4 | F13 | 179.0° | 179.1° |
| C6 | C5 | C4 | C3 | 3.8° | 1.0° |
| C1 | C6 | C5 | C4 | 2.6° | 1.8° |
| C6 | C1 | F11 | C2 | 179.0° | 179.4° |
| C6 | C1 | C2 | C3 | 0.8° | 0.6° |
| C6 | C1 | C2 | S7 | 172.7° | 179.7° |
| C5 | C4 | F13 | C3 | 177.2° | 179.9° |
| C5 | C4 | C3 | C2 | 2.8° | 0.0° |
| C5 | C4 | C3 | F12 | 177.6° | 180.0° |
| F11 | C1 | C2 | C3 | 178.1° | 180.0° |
| F11 | C1 | C2 | S7 | 8.4° | 0.3° |
| C1 | C2 | C3 | C4 | 0.4° | 0.2° |
| C1 | C2 | C3 | S7 | 174.1° | 179.7° |
| C1 | C2 | C3 | F12 | 180.0° | 179.8° |
| C1 | C2 | S7 | N10 | 4.9° | 89.7° |
| C1 | C2 | S7 | O9 | 112.7° | 156.8° |
| C1 | C2 | S7 | O8 | 124.4° | 23.8° |
| F13 | C4 | C3 | C2 | 179.9° | 179.9° |
| F13 | C4 | C3 | F12 | 0.5° | 0.1° |
| C4 | C3 | C2 | F12 | 179.6° | 180.0° |
| C4 | C3 | C2 | S7 | 174.5° | 179.5° |
| C3 | C2 | S7 | N10 | 178.2° | 90.0° |
| C3 | C2 | S7 | O9 | 60.6° | 23.5° |
| C3 | C2 | S7 | O8 | 62.3° | 156.5° |
| S7 | C2 | C3 | F12 | 5.9° | 0.5° |
| C2 | S7 | N10 | O9 | 111.2° | 113.6° |
| C2 | S7 | N10 | O8 | 116.4° | 113.5° |
| C2 | S7 | O9 | O8 | 114.4° | 122.9° |
| C2 | S7 | N10 | H7 | 180.0° | 0.1° |
| C2 | S7 | N10 | H8 | 60.0° | 180.0° |
| N10 | S7 | O9 | O8 | 129.1° | 123.0° |
| S7 | N10 | H7 | H8 | 120.0° | 180.0° |
| O9 | S7 | N10 | H7 | 68.8° | 113.5° |
| O9 | S7 | N10 | H8 | 51.2° | 66.5° |
| O8 | S7 | N10 | H7 | 63.6° | 113.5° |
| O8 | S7 | N10 | H8 | 176.3° | 66.5° |
| H1 | C16 | C17 | H3 | 71.3° | 170.0° |
| H1 | C16 | C17 | H4 | 47.7° | 69.9° |
| H2 | C16 | C17 | H3 | 46.1° | 68.6° |
| H2 | C16 | C17 | H4 | 165.2° | 51.6° |
| H5 | C21 | C20 | H11 | 1.6° | 0.0° |
| H5 | C21 | C22 | H12 | 0.8° | 0.5° |
| H6 | C24 | C20 | H11 | 2.0° | 0.0° |
| H12 | C22 | C23 | H13 | 0.4° | 0.8° |
