A1AO9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | O3 | doub | 1.42Å | 1.43Å | |
| S1 | N15 | sing | 1.66Å | 1.63Å | |
| S1 | C4 | sing | 1.76Å | 1.75Å | |
| O19 | S18 | doub | 1.42Å | 1.44Å | |
| C14 | C5 | sing | 1.51Å | 1.50Å | |
| N15 | C16 | sing | 1.39Å | 1.42Å | |
| C4 | C5 | doub | 1.32Å | 1.37Å | Aromatic |
| C4 | S8 | sing | 1.75Å | 1.72Å | Aromatic |
| C5 | C6 | sing | 1.45Å | 1.44Å | Aromatic |
| C21 | S18 | sing | 1.81Å | 1.75Å | |
| S8 | C7 | sing | 1.76Å | 1.74Å | Aromatic |
| C6 | C12 | doub | 1.41Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| S18 | O20 | doub | 1.42Å | 1.44Å | |
| S18 | C17 | sing | 1.76Å | 1.77Å | |
| C12 | C11 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | F13 | sing | 1.35Å | 1.36Å | |
| C11 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C28 | doub | 1.37Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C28 | C23 | sing | 1.40Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.47Å | 1.49Å | |
| C24 | O26 | sing | 1.35Å | 1.33Å | |
| C24 | O25 | doub | 1.21Å | 1.21Å | |
| O26 | C27 | sing | 1.45Å | 1.45Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C27 | H10 | sing | 1.09Å | 1.10Å | |
| C27 | H11 | sing | 1.09Å | 1.10Å | |
| C27 | H12 | sing | 1.09Å | 1.10Å | |
| C28 | H13 | sing | 1.08Å | 1.08Å | |
| C29 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| N15 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S1 | O3 | 120.1° | 123.1° |
| O2 | S1 | N15 | 106.9° | 106.4° |
| O2 | S1 | C4 | 107.4° | 106.4° |
| O3 | S1 | N15 | 107.8° | 106.4° |
| O3 | S1 | C4 | 107.8° | 106.4° |
| N15 | S1 | C4 | 106.0° | 107.2° |
| S1 | N15 | C16 | 126.6° | 120.0° |
| S1 | N15 | H16 | 105.0° | 120.0° |
| S1 | C4 | C5 | 127.9° | 124.3° |
| S1 | C4 | S8 | 118.8° | 124.3° |
| O19 | S18 | C21 | 108.4° | 110.5° |
| O19 | S18 | O20 | 118.0° | 121.0° |
| O19 | S18 | C17 | 108.3° | 104.3° |
| C14 | C5 | C4 | 123.9° | 122.5° |
| C14 | C5 | C6 | 123.7° | 122.6° |
| C5 | C14 | H1 | 109.5° | 109.5° |
| C5 | C14 | H2 | 109.5° | 109.5° |
| C5 | C14 | H3 | 109.5° | 109.4° |
| N15 | C16 | C17 | 120.6° | 119.9° |
| N15 | C16 | C29 | 121.4° | 119.9° |
| C16 | N15 | H16 | 105.0° | 120.0° |
| C5 | C4 | S8 | 113.3° | 111.4° |
| C4 | C5 | C6 | 112.4° | 114.9° |
| C4 | S8 | C7 | 91.2° | 92.2° |
| C5 | C6 | C12 | 130.2° | 129.3° |
| C5 | C6 | C7 | 111.0° | 111.9° |
| C21 | S18 | O20 | 108.4° | 110.5° |
| C21 | S18 | C17 | 104.5° | 104.5° |
| S18 | C21 | H4 | 109.5° | 109.5° |
| S18 | C21 | H5 | 109.4° | 109.5° |
| S18 | C21 | H6 | 109.5° | 109.4° |
| S8 | C7 | C6 | 112.0° | 109.7° |
| S8 | C7 | C9 | 126.9° | 130.5° |
| C12 | C6 | C7 | 118.8° | 118.9° |
| C6 | C12 | C11 | 118.4° | 120.3° |
| C6 | C12 | H8 | 120.8° | 119.8° |
| C6 | C7 | C9 | 121.1° | 119.9° |
| O20 | S18 | C17 | 108.4° | 104.3° |
| S18 | C17 | C16 | 121.3° | 120.0° |
| S18 | C17 | C22 | 117.5° | 120.1° |
| C12 | C11 | F13 | 117.9° | 119.8° |
| C12 | C11 | C10 | 123.7° | 120.4° |
| C11 | C12 | H8 | 120.8° | 119.9° |
| C7 | C9 | C10 | 119.6° | 120.3° |
| C7 | C9 | H15 | 120.2° | 119.8° |
| C17 | C16 | C29 | 118.0° | 120.1° |
| C16 | C17 | C22 | 121.2° | 119.9° |
| C16 | C29 | C28 | 120.7° | 120.2° |
| C16 | C29 | H14 | 119.7° | 119.8° |
| F13 | C11 | C10 | 118.4° | 119.8° |
| C11 | C10 | C9 | 118.5° | 120.2° |
| C11 | C10 | H7 | 120.8° | 120.0° |
| C9 | C10 | H7 | 120.7° | 119.9° |
| C10 | C9 | H15 | 120.2° | 119.9° |
| C17 | C22 | C23 | 120.0° | 119.8° |
| C17 | C22 | H9 | 120.0° | 120.1° |
| C29 | C28 | C23 | 120.8° | 120.0° |
| C29 | C28 | H13 | 119.6° | 120.0° |
| C28 | C29 | H14 | 119.6° | 119.9° |
| C22 | C23 | C28 | 119.2° | 119.9° |
| C22 | C23 | C24 | 120.2° | 120.1° |
| C23 | C22 | H9 | 120.0° | 120.1° |
| C28 | C23 | C24 | 120.5° | 120.0° |
| C23 | C28 | H13 | 119.6° | 120.0° |
| C23 | C24 | O26 | 112.3° | 120.0° |
| C23 | C24 | O25 | 124.3° | 120.0° |
| O26 | C24 | O25 | 123.3° | 120.0° |
| C24 | O26 | C27 | 115.8° | 117.0° |
| O26 | C27 | H10 | 109.5° | 109.4° |
| O26 | C27 | H11 | 109.5° | 109.5° |
| O26 | C27 | H12 | 109.5° | 109.4° |
| H1 | C14 | H2 | 109.5° | 109.5° |
| H1 | C14 | H3 | 109.4° | 109.5° |
| H2 | C14 | H3 | 109.4° | 109.5° |
| H4 | C21 | H5 | 109.5° | 109.5° |
| H4 | C21 | H6 | 109.5° | 109.5° |
| H5 | C21 | H6 | 109.5° | 109.5° |
| H10 | C27 | H11 | 109.5° | 109.4° |
| H10 | C27 | H12 | 109.5° | 109.5° |
| H11 | C27 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S1 | O3 | N15 | 122.6° | 123.0° |
| O2 | S1 | O3 | C4 | 123.3° | 122.9° |
| O2 | S1 | N15 | C4 | 114.4° | 113.6° |
| O2 | S1 | N15 | C16 | 177.2° | 52.9° |
| O2 | S1 | C4 | C5 | 60.9° | 96.5° |
| O2 | S1 | C4 | S8 | 119.2° | 83.5° |
| O2 | S1 | N15 | H16 | 54.9° | 127.1° |
| O3 | S1 | N15 | C4 | 115.3° | 113.5° |
| O3 | S1 | N15 | C16 | 46.8° | 174.2° |
| O3 | S1 | C4 | C5 | 168.4° | 36.4° |
| O3 | S1 | C4 | S8 | 11.5° | 143.6° |
| O3 | S1 | N15 | H16 | 75.5° | 5.8° |
| S1 | N15 | C16 | H16 | 122.3° | 180.0° |
| N15 | S1 | C4 | C5 | 53.1° | 150.0° |
| N15 | S1 | C4 | S8 | 126.7° | 30.0° |
| S1 | N15 | C16 | C17 | 179.9° | 144.5° |
| S1 | N15 | C16 | C29 | 0.1° | 35.6° |
| S1 | C4 | C5 | C14 | 0.1° | 0.1° |
| C4 | S1 | N15 | C16 | 68.4° | 60.7° |
| S1 | C4 | C5 | S8 | 179.9° | 180.0° |
| S1 | C4 | C5 | C6 | 180.0° | 180.0° |
| S1 | C4 | S8 | C7 | 180.0° | 180.0° |
| C4 | S1 | N15 | H16 | 169.3° | 119.3° |
| O19 | S18 | C21 | O20 | 129.2° | 136.7° |
| O19 | S18 | C21 | C17 | 115.3° | 111.7° |
| O19 | S18 | O20 | C17 | 123.5° | 116.8° |
| O19 | S18 | C17 | C16 | 51.3° | 51.3° |
| O19 | S18 | C17 | C22 | 128.7° | 128.9° |
| O19 | S18 | C21 | H4 | 180.0° | 68.4° |
| O19 | S18 | C21 | H5 | 60.0° | 171.6° |
| O19 | S18 | C21 | H6 | 60.0° | 51.6° |
| C14 | C5 | C4 | C6 | 180.0° | 179.9° |
| C14 | C5 | C4 | S8 | 180.0° | 179.9° |
| C14 | C5 | C6 | C12 | 0.0° | 0.1° |
| C14 | C5 | C6 | C7 | 180.0° | 180.0° |
| C5 | C14 | H1 | H2 | 120.0° | 120.0° |
| C5 | C14 | H1 | H3 | 120.0° | 120.0° |
| C5 | C14 | H2 | H3 | 120.0° | 120.0° |
| N15 | C16 | C17 | S18 | 0.1° | 0.2° |
| N15 | C16 | C17 | C29 | 180.0° | 179.9° |
| N15 | C16 | C17 | C22 | 180.0° | 180.0° |
| N15 | C16 | C29 | C28 | 179.9° | 180.0° |
| N15 | C16 | C29 | H14 | 0.0° | 0.1° |
| C5 | C4 | S8 | C7 | 0.0° | 0.0° |
| C4 | C5 | C6 | C12 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C4 | C5 | C14 | H1 | 90.0° | 90.0° |
| C4 | C5 | C14 | H2 | 150.0° | 150.0° |
| C4 | C5 | C14 | H3 | 30.0° | 30.0° |
| S8 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | S8 | C7 | C6 | 0.0° | 0.0° |
| C4 | S8 | C7 | C9 | 180.0° | 179.7° |
| C5 | C6 | C7 | S8 | 0.0° | 0.0° |
| C5 | C6 | C12 | C7 | 180.0° | 180.0° |
| C5 | C6 | C12 | C11 | 179.9° | 180.0° |
| C5 | C6 | C7 | C9 | 180.0° | 179.7° |
| C6 | C5 | C14 | H1 | 90.0° | 89.9° |
| C6 | C5 | C14 | H2 | 30.0° | 30.1° |
| C6 | C5 | C14 | H3 | 150.0° | 150.1° |
| C5 | C6 | C12 | H8 | 0.1° | 0.1° |
| C21 | S18 | O20 | C17 | 112.8° | 111.8° |
| C21 | S18 | C17 | C16 | 64.1° | 64.8° |
| C21 | S18 | C17 | C22 | 115.9° | 115.0° |
| S18 | C21 | H4 | H5 | 120.0° | 120.0° |
| S18 | C21 | H4 | H6 | 120.0° | 120.0° |
| S18 | C21 | H5 | H6 | 120.0° | 119.9° |
| S8 | C7 | C6 | C12 | 180.0° | 180.0° |
| S8 | C7 | C6 | C9 | 180.0° | 179.8° |
| S8 | C7 | C9 | C10 | 180.0° | 179.8° |
| S8 | C7 | C9 | H15 | 0.0° | 0.3° |
| C6 | C12 | C11 | H8 | 180.0° | 180.0° |
| C12 | C6 | C7 | C9 | 0.0° | 0.2° |
| C6 | C12 | C11 | F13 | 180.0° | 179.9° |
| C6 | C12 | C11 | C10 | 0.0° | 0.0° |
| C7 | C6 | C12 | C11 | 0.0° | 0.0° |
| C6 | C7 | C9 | C10 | 0.0° | 0.5° |
| C7 | C6 | C12 | H8 | 180.0° | 180.0° |
| C6 | C7 | C9 | H15 | 180.0° | 180.0° |
| O20 | S18 | C17 | C16 | 179.5° | 179.1° |
| O20 | S18 | C17 | C22 | 0.4° | 1.0° |
| O20 | S18 | C21 | H4 | 50.7° | 68.3° |
| O20 | S18 | C21 | H5 | 69.2° | 51.7° |
| O20 | S18 | C21 | H6 | 170.7° | 171.7° |
| S18 | C17 | C16 | C22 | 180.0° | 179.8° |
| S18 | C17 | C16 | C29 | 179.9° | 179.7° |
| S18 | C17 | C22 | C23 | 179.9° | 179.7° |
| C17 | S18 | C21 | H4 | 64.7° | 180.0° |
| C17 | S18 | C21 | H5 | 175.3° | 59.9° |
| C17 | S18 | C21 | H6 | 55.3° | 60.0° |
| S18 | C17 | C22 | H9 | 0.1° | 0.2° |
| C12 | C11 | F13 | C10 | 179.9° | 180.0° |
| C12 | C11 | C10 | C9 | 0.0° | 0.2° |
| C12 | C11 | C10 | H7 | 180.0° | 180.0° |
| C7 | C9 | C10 | C11 | 0.0° | 0.5° |
| C7 | C9 | C10 | H15 | 180.0° | 179.5° |
| C7 | C9 | C10 | H7 | 180.0° | 179.7° |
| C17 | C16 | C29 | C28 | 0.1° | 0.1° |
| C16 | C17 | C22 | C23 | 0.1° | 0.1° |
| C16 | C17 | C22 | H9 | 179.9° | 180.0° |
| C17 | C16 | C29 | H14 | 180.0° | 180.0° |
| C17 | C16 | N15 | H16 | 57.8° | 35.6° |
| C29 | C16 | C17 | C22 | 0.0° | 0.1° |
| C16 | C29 | C28 | H14 | 180.0° | 179.9° |
| C16 | C29 | C28 | C23 | 0.0° | 0.1° |
| C16 | C29 | C28 | H13 | 180.0° | 180.0° |
| C29 | C16 | N15 | H16 | 122.2° | 144.4° |
| F13 | C11 | C10 | C9 | 180.0° | 179.8° |
| F13 | C11 | C10 | H7 | 0.1° | 0.0° |
| F13 | C11 | C12 | H8 | 0.0° | 0.0° |
| C11 | C10 | C9 | H7 | 180.0° | 179.8° |
| C10 | C11 | C12 | H8 | 179.9° | 180.0° |
| C11 | C10 | C9 | H15 | 180.0° | 180.0° |
| C17 | C22 | C23 | H9 | 180.0° | 179.9° |
| C17 | C22 | C23 | C28 | 0.2° | 0.1° |
| C17 | C22 | C23 | C24 | 179.9° | 180.0° |
| C29 | C28 | C23 | C22 | 0.2° | 0.1° |
| C29 | C28 | C23 | H13 | 180.0° | 179.9° |
| C29 | C28 | C23 | C24 | 179.9° | 180.0° |
| C22 | C23 | C28 | C24 | 179.7° | 179.9° |
| C22 | C23 | C24 | O26 | 12.3° | 180.0° |
| C22 | C23 | C24 | O25 | 167.9° | 0.0° |
| C22 | C23 | C28 | H13 | 179.8° | 180.0° |
| C28 | C23 | C24 | O26 | 167.4° | 0.1° |
| C28 | C23 | C24 | O25 | 12.4° | 179.9° |
| C28 | C23 | C22 | H9 | 179.8° | 180.0° |
| C23 | C28 | C29 | H14 | 179.9° | 180.0° |
| C23 | C24 | O26 | O25 | 179.9° | 180.0° |
| C23 | C24 | O26 | C27 | 179.6° | 180.0° |
| C24 | C23 | C22 | H9 | 0.1° | 0.1° |
| C24 | C23 | C28 | H13 | 0.1° | 0.1° |
| C24 | O26 | C27 | H10 | 180.0° | 60.0° |
| C24 | O26 | C27 | H11 | 60.0° | 59.9° |
| C24 | O26 | C27 | H12 | 60.0° | 180.0° |
| O25 | C24 | O26 | C27 | 0.3° | 0.0° |
| O26 | C27 | H10 | H11 | 120.0° | 120.0° |
| O26 | C27 | H10 | H12 | 120.0° | 119.9° |
| O26 | C27 | H11 | H12 | 120.0° | 120.0° |
| H1 | C14 | H2 | H3 | 120.0° | 120.0° |
| H4 | C21 | H5 | H6 | 120.0° | 120.1° |
| H7 | C10 | C9 | H15 | 0.0° | 0.2° |
| H10 | C27 | H11 | H12 | 120.0° | 120.0° |
| H13 | C28 | C29 | H14 | 0.0° | 0.1° |
