A1AIL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.36Å | 1.36Å | Aromatic |
| C11 | C12 | sing | 1.36Å | 1.36Å | Aromatic |
| C21 | S20 | sing | 1.81Å | 1.81Å | |
| C21 | C22 | sing | 1.51Å | 1.52Å | |
| C9 | C8 | doub | 1.40Å | 1.42Å | Aromatic |
| S20 | C15 | sing | 1.76Å | 1.74Å | |
| C12 | C13 | doub | 1.41Å | 1.42Å | Aromatic |
| O23 | C22 | doub | 1.21Å | 1.25Å | |
| C15 | N16 | doub | 1.31Å | 1.31Å | Aromatic |
| C15 | N14 | sing | 1.37Å | 1.39Å | Aromatic |
| C22 | O24 | sing | 1.34Å | 1.25Å | |
| C8 | C13 | sing | 1.42Å | 1.43Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.43Å | Aromatic |
| C1 | C3 | sing | 1.53Å | 1.50Å | |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| N16 | N17 | sing | 1.29Å | 1.38Å | Aromatic |
| C13 | C4 | sing | 1.41Å | 1.43Å | Aromatic |
| N14 | C7 | sing | 1.40Å | 1.44Å | |
| N14 | C18 | sing | 1.37Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| N17 | C18 | doub | 1.30Å | 1.30Å | Aromatic |
| C18 | BR19 | sing | 1.89Å | 1.86Å | |
| C4 | C3 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | doub | 1.36Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.50Å | |
| C6 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| O24 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 120.4° | 121.0° |
| C10 | C11 | C12 | 120.6° | 121.0° |
| C11 | C10 | H9 | 119.8° | 119.5° |
| C10 | C11 | H10 | 119.7° | 119.6° |
| C10 | C9 | C8 | 121.4° | 119.7° |
| C10 | C9 | H8 | 119.3° | 120.2° |
| C9 | C10 | H9 | 119.8° | 119.5° |
| C11 | C12 | C13 | 121.5° | 119.7° |
| C12 | C11 | H10 | 119.7° | 119.5° |
| C11 | C12 | H11 | 119.3° | 120.2° |
| S20 | C21 | C22 | 116.3° | 109.5° |
| C21 | S20 | C15 | 99.8° | 100.0° |
| S20 | C21 | H12 | 107.7° | 109.4° |
| S20 | C21 | H13 | 107.7° | 109.5° |
| C21 | C22 | O23 | 116.9° | 120.0° |
| C21 | C22 | O24 | 118.4° | 120.0° |
| C22 | C21 | H12 | 107.7° | 109.5° |
| C22 | C21 | H13 | 107.7° | 109.5° |
| C9 | C8 | C13 | 118.2° | 119.4° |
| C9 | C8 | C7 | 122.9° | 121.3° |
| C8 | C9 | H8 | 119.3° | 120.2° |
| S20 | C15 | N16 | 127.2° | 126.5° |
| S20 | C15 | N14 | 121.2° | 126.5° |
| C12 | C13 | C8 | 117.8° | 119.3° |
| C12 | C13 | C4 | 122.8° | 121.2° |
| C13 | C12 | H11 | 119.2° | 120.2° |
| O23 | C22 | O24 | 124.7° | 120.0° |
| N16 | C15 | N14 | 111.5° | 107.0° |
| C15 | N16 | N17 | 107.8° | 109.9° |
| C15 | N14 | C7 | 138.1° | 127.2° |
| C15 | N14 | C18 | 101.6° | 105.6° |
| C22 | O24 | H14 | 109.5° | 117.0° |
| C13 | C8 | C7 | 118.7° | 119.3° |
| C8 | C13 | C4 | 119.2° | 119.5° |
| C8 | C7 | N14 | 119.2° | 120.3° |
| C8 | C7 | C6 | 119.9° | 119.4° |
| C3 | C1 | C2 | 60.0° | 60.0° |
| C1 | C3 | C4 | 121.6° | 117.5° |
| C1 | C3 | C2 | 60.0° | 60.0° |
| C3 | C1 | H3 | 120.0° | 117.5° |
| C3 | C1 | H4 | 120.0° | 117.5° |
| C1 | C3 | H7 | 114.5° | 117.5° |
| C1 | C2 | C3 | 60.0° | 60.0° |
| C2 | C1 | H3 | 120.0° | 117.5° |
| C2 | C1 | H4 | 120.0° | 117.5° |
| C1 | C2 | H5 | 120.0° | 117.6° |
| C1 | C2 | H6 | 120.0° | 117.5° |
| N16 | N17 | C18 | 107.2° | 110.2° |
| C13 | C4 | C3 | 120.3° | 120.0° |
| C13 | C4 | C5 | 119.1° | 120.0° |
| C7 | N14 | C18 | 118.4° | 127.2° |
| N14 | C7 | C6 | 120.4° | 120.3° |
| N14 | C18 | N17 | 112.0° | 107.3° |
| N14 | C18 | BR19 | 127.9° | 126.3° |
| C7 | C6 | C5 | 120.8° | 120.7° |
| C7 | C6 | H2 | 119.6° | 119.6° |
| N17 | C18 | BR19 | 119.7° | 126.3° |
| C3 | C4 | C5 | 120.6° | 120.0° |
| C4 | C3 | C2 | 120.9° | 117.5° |
| C4 | C3 | H7 | 114.5° | 115.5° |
| C4 | C5 | C6 | 122.3° | 121.1° |
| C4 | C5 | H1 | 118.9° | 119.5° |
| C3 | C2 | H5 | 120.0° | 117.6° |
| C3 | C2 | H6 | 120.0° | 117.5° |
| C2 | C3 | H7 | 114.6° | 117.5° |
| C6 | C5 | H1 | 118.9° | 119.4° |
| C5 | C6 | H2 | 119.6° | 119.6° |
| H3 | C1 | H4 | 109.5° | 115.6° |
| H5 | C2 | H6 | 109.5° | 115.5° |
| H12 | C21 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.0° | 0.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C11 | C10 | C9 | H8 | 180.0° | 179.9° |
| C10 | C11 | C12 | H11 | 179.8° | 180.0° |
| C9 | C10 | C11 | C12 | 0.0° | 0.0° |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| C10 | C9 | C8 | C13 | 0.1° | 0.0° |
| C10 | C9 | C8 | C7 | 175.4° | 179.5° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | H11 | 180.0° | 180.0° |
| C11 | C12 | C13 | C8 | 0.3° | 0.1° |
| C11 | C12 | C13 | C4 | 175.0° | 179.9° |
| C12 | C11 | C10 | H9 | 180.0° | 180.0° |
| S20 | C21 | C22 | H12 | 121.0° | 120.0° |
| S20 | C21 | C22 | H13 | 121.0° | 120.0° |
| S20 | C21 | C22 | O23 | 147.2° | 0.0° |
| C21 | S20 | C15 | N16 | 4.2° | 0.1° |
| C21 | S20 | C15 | N14 | 175.0° | 179.7° |
| S20 | C21 | C22 | O24 | 31.9° | 180.0° |
| S20 | C21 | H12 | H13 | 116.9° | 120.0° |
| C22 | C21 | S20 | C15 | 48.8° | 180.0° |
| C21 | C22 | O23 | O24 | 179.0° | 180.0° |
| C22 | C21 | H12 | H13 | 116.9° | 120.0° |
| C21 | C22 | O24 | H14 | 179.0° | 180.0° |
| C9 | C8 | C13 | C12 | 0.3° | 0.0° |
| C9 | C8 | C13 | C7 | 175.5° | 179.5° |
| C9 | C8 | C13 | C4 | 175.2° | 180.0° |
| C9 | C8 | C7 | N14 | 2.4° | 0.2° |
| C9 | C8 | C7 | C6 | 174.2° | 179.8° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| S20 | C15 | N16 | N14 | 179.3° | 179.7° |
| S20 | C15 | N16 | N17 | 179.5° | 179.7° |
| S20 | C15 | N14 | C7 | 17.6° | 0.3° |
| S20 | C15 | N14 | C18 | 179.7° | 179.8° |
| C15 | S20 | C21 | H12 | 72.2° | 60.0° |
| C15 | S20 | C21 | H13 | 169.8° | 60.0° |
| C12 | C13 | C8 | C4 | 175.5° | 180.0° |
| C12 | C13 | C8 | C7 | 175.7° | 179.5° |
| C12 | C13 | C4 | C3 | 6.5° | 0.2° |
| C12 | C13 | C4 | C5 | 174.9° | 179.5° |
| C13 | C12 | C11 | H10 | 179.8° | 179.9° |
| O23 | C22 | C21 | H12 | 26.2° | 120.0° |
| O23 | C22 | C21 | H13 | 91.9° | 120.0° |
| O23 | C22 | O24 | H14 | 0.0° | 0.1° |
| N16 | C15 | N14 | C7 | 163.0° | 180.0° |
| N16 | C15 | N14 | C18 | 0.3° | 0.0° |
| C15 | N16 | N17 | C18 | 0.1° | 0.0° |
| C15 | N14 | C7 | C8 | 135.6° | 90.0° |
| N14 | C15 | N16 | N17 | 0.2° | 0.0° |
| C15 | N14 | C7 | C18 | 160.7° | 179.9° |
| C15 | N14 | C7 | C6 | 36.1° | 90.0° |
| C15 | N14 | C18 | N17 | 0.3° | 0.0° |
| C15 | N14 | C18 | BR19 | 172.5° | 180.0° |
| O24 | C22 | C21 | H12 | 152.9° | 60.0° |
| O24 | C22 | C21 | H13 | 89.1° | 60.0° |
| C13 | C8 | C7 | N14 | 172.8° | 179.7° |
| C13 | C8 | C7 | C6 | 1.0° | 0.3° |
| C8 | C13 | C4 | C3 | 178.2° | 179.8° |
| C8 | C13 | C4 | C5 | 0.3° | 0.5° |
| C13 | C8 | C9 | H8 | 179.8° | 180.0° |
| C8 | C13 | C12 | H11 | 179.7° | 180.0° |
| C7 | C8 | C13 | C4 | 0.3° | 0.5° |
| C8 | C7 | N14 | C6 | 171.7° | 180.0° |
| C8 | C7 | N14 | C18 | 63.7° | 89.9° |
| C8 | C7 | C6 | C5 | 1.2° | 0.0° |
| C8 | C7 | C6 | H2 | 178.8° | 180.0° |
| C7 | C8 | C9 | H8 | 4.6° | 0.4° |
| C3 | C1 | C2 | H3 | 109.5° | 107.5° |
| C3 | C1 | C2 | H4 | 109.5° | 107.5° |
| C1 | C3 | C4 | C13 | 83.8° | 119.7° |
| C1 | C3 | C4 | C2 | 71.5° | 68.6° |
| C1 | C3 | C4 | H7 | 144.8° | 145.7° |
| C1 | C3 | C4 | C5 | 97.7° | 60.0° |
| C1 | C3 | C2 | H7 | 105.3° | 107.5° |
| C3 | C1 | H3 | H4 | 144.7° | 145.8° |
| C3 | C1 | C2 | H5 | 109.4° | 107.6° |
| C3 | C1 | C2 | H6 | 109.5° | 107.5° |
| C2 | C1 | H3 | H4 | 144.7° | 145.6° |
| C1 | C2 | H5 | H6 | 144.7° | 145.6° |
| N16 | N17 | C18 | N14 | 0.3° | 0.0° |
| N16 | N17 | C18 | BR19 | 173.2° | 180.0° |
| C13 | C4 | C3 | C5 | 178.5° | 179.7° |
| C13 | C4 | C3 | C2 | 155.3° | 171.7° |
| C13 | C4 | C5 | C6 | 0.2° | 0.2° |
| C13 | C4 | C5 | H1 | 179.8° | 179.7° |
| C13 | C4 | C3 | H7 | 61.0° | 26.0° |
| C4 | C13 | C12 | H11 | 5.0° | 0.0° |
| C7 | N14 | C18 | N17 | 167.3° | 180.0° |
| C7 | N14 | C18 | BR19 | 5.5° | 0.1° |
| N14 | C7 | C6 | C5 | 172.9° | 180.0° |
| N14 | C7 | C6 | H2 | 7.1° | 0.0° |
| C18 | N14 | C7 | C6 | 124.6° | 90.1° |
| N14 | C18 | N17 | BR19 | 173.5° | 180.0° |
| C7 | C6 | C5 | C4 | 0.6° | 0.0° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | H1 | 179.4° | 180.0° |
| C4 | C3 | C2 | H7 | 143.7° | 145.0° |
| C3 | C4 | C5 | C6 | 178.4° | 179.9° |
| C3 | C4 | C5 | H1 | 1.6° | 0.0° |
| C4 | C3 | C1 | H3 | 0.4° | 145.1° |
| C4 | C3 | C1 | H4 | 140.6° | 0.0° |
| C4 | C3 | C2 | H5 | 1.6° | 0.0° |
| C4 | C3 | C2 | H6 | 139.5° | 145.0° |
| C5 | C4 | C3 | C2 | 26.1° | 8.6° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | H2 | 179.4° | 180.0° |
| C5 | C4 | C3 | H7 | 117.6° | 154.3° |
| C3 | C2 | H5 | H6 | 144.7° | 145.7° |
| H1 | C5 | C6 | H2 | 0.6° | 0.0° |
| H3 | C1 | C2 | H5 | 0.0° | 145.0° |
| H3 | C1 | C2 | H6 | 141.0° | 0.0° |
| H3 | C1 | C3 | H7 | 145.2° | 0.0° |
| H4 | C1 | C2 | H5 | 141.1° | 0.0° |
| H4 | C1 | C2 | H6 | 0.0° | 145.0° |
| H4 | C1 | C3 | H7 | 4.1° | 145.0° |
| H5 | C2 | C3 | H7 | 145.3° | 145.0° |
| H6 | C2 | C3 | H7 | 4.2° | 0.0° |
| H8 | C9 | C10 | H9 | 0.0° | 0.0° |
| H9 | C10 | C11 | H10 | 0.0° | 0.0° |
| H10 | C11 | C12 | H11 | 0.1° | 0.0° |
