A1ATW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O29 | S27 | sing | 1.66Å | 1.52Å | |
| S27 | O26 | sing | 1.66Å | 1.67Å | |
| S27 | O28 | sing | 1.66Å | 1.52Å | |
| O26 | C23 | sing | 1.36Å | 1.41Å | |
| C24 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C25 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | O19 | sing | 1.36Å | 1.42Å | |
| O19 | C18 | sing | 1.43Å | 1.40Å | |
| F17 | C15 | sing | 1.35Å | 1.37Å | |
| C18 | C14 | sing | 1.51Å | 1.54Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | S02 | sing | 1.81Å | 1.82Å | |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| N07 | C06 | doub | 1.31Å | 1.32Å | Aromatic |
| N07 | N08 | sing | 1.40Å | 1.34Å | Aromatic |
| C13 | F36 | sing | 1.35Å | 1.37Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | N08 | sing | 1.40Å | 1.47Å | |
| N05 | S02 | sing | 1.66Å | 1.72Å | |
| N05 | C06 | sing | 1.39Å | 1.47Å | |
| S02 | O03 | doub | 1.42Å | 1.47Å | |
| S02 | O04 | doub | 1.42Å | 1.48Å | |
| C06 | N10 | sing | 1.34Å | 1.36Å | Aromatic |
| N08 | C09 | sing | 1.35Å | 1.32Å | Aromatic |
| C09 | N10 | doub | 1.31Å | 1.35Å | Aromatic |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C22 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| N05 | H13 | sing | 0.97Å | 1.00Å | |
| O28 | H14 | sing | 0.97Å | 0.95Å | |
| O29 | H15 | sing | 0.97Å | 0.95Å | |
| S27 | F1 | sing | 1.61Å | 1.69Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O29 | S27 | O26 | 109.1° | 180.0° |
| O29 | S27 | O28 | 100.0° | 90.0° |
| S27 | O29 | H15 | 109.5° | 114.0° |
| O29 | S27 | F1 | 112.1° | 90.0° |
| O26 | S27 | O28 | 113.0° | 90.0° |
| S27 | O26 | C23 | 124.9° | 114.0° |
| O26 | S27 | F1 | 110.5° | 90.0° |
| S27 | O28 | H14 | 109.5° | 114.0° |
| O28 | S27 | F1 | 111.8° | 120.0° |
| O26 | C23 | C24 | 117.7° | 120.0° |
| O26 | C23 | C22 | 123.5° | 120.0° |
| C23 | C24 | C25 | 121.0° | 120.0° |
| C24 | C23 | C22 | 118.7° | 120.0° |
| C23 | C24 | H11 | 119.5° | 120.0° |
| C24 | C25 | C20 | 121.0° | 119.9° |
| C25 | C24 | H11 | 119.5° | 119.9° |
| C24 | C25 | H12 | 119.5° | 120.0° |
| C23 | C22 | C21 | 120.4° | 120.0° |
| C23 | C22 | H2 | 119.8° | 120.0° |
| C25 | C20 | C21 | 118.1° | 120.0° |
| C25 | C20 | O19 | 118.6° | 120.0° |
| C20 | C25 | H12 | 119.5° | 120.0° |
| C22 | C21 | C20 | 120.8° | 120.0° |
| C21 | C22 | H2 | 119.8° | 120.0° |
| C22 | C21 | H6 | 119.6° | 120.0° |
| C21 | C20 | O19 | 123.3° | 120.0° |
| C20 | C21 | H6 | 119.6° | 120.0° |
| C20 | O19 | C18 | 119.3° | 117.0° |
| O19 | C18 | C14 | 108.6° | 109.5° |
| O19 | C18 | H4 | 109.7° | 109.5° |
| O19 | C18 | H5 | 109.7° | 109.5° |
| F17 | C15 | C14 | 120.6° | 120.0° |
| F17 | C15 | C16 | 119.1° | 119.9° |
| C18 | C14 | C15 | 120.6° | 120.0° |
| C18 | C14 | C13 | 120.4° | 120.0° |
| C14 | C18 | H4 | 109.7° | 109.5° |
| C14 | C18 | H5 | 109.7° | 109.5° |
| C14 | C15 | C16 | 120.3° | 120.1° |
| C15 | C14 | C13 | 119.0° | 120.1° |
| C15 | C16 | C11 | 120.8° | 119.9° |
| C15 | C16 | H3 | 119.6° | 120.1° |
| C01 | S02 | N05 | 108.5° | 104.4° |
| C01 | S02 | O03 | 108.8° | 110.5° |
| C01 | S02 | O04 | 115.4° | 110.6° |
| S02 | C01 | H7 | 109.5° | 109.5° |
| S02 | C01 | H8 | 109.5° | 109.5° |
| S02 | C01 | H9 | 109.5° | 109.5° |
| C14 | C13 | F36 | 120.9° | 119.9° |
| C14 | C13 | C12 | 120.5° | 120.1° |
| C16 | C11 | C12 | 118.6° | 119.9° |
| C16 | C11 | N08 | 120.6° | 120.1° |
| C11 | C16 | H3 | 119.6° | 120.0° |
| C06 | N07 | N08 | 109.4° | 106.8° |
| N07 | C06 | N05 | 123.3° | 125.6° |
| N07 | C06 | N10 | 106.9° | 108.8° |
| N07 | N08 | C11 | 123.4° | 126.8° |
| N07 | N08 | C09 | 107.7° | 106.5° |
| F36 | C13 | C12 | 118.5° | 120.0° |
| C13 | C12 | C11 | 120.7° | 120.0° |
| C13 | C12 | H1 | 119.6° | 120.0° |
| C12 | C11 | N08 | 120.7° | 120.0° |
| C11 | C12 | H1 | 119.6° | 120.0° |
| C11 | N08 | C09 | 128.8° | 126.8° |
| S02 | N05 | C06 | 126.4° | 120.0° |
| N05 | S02 | O03 | 111.2° | 104.3° |
| N05 | S02 | O04 | 113.2° | 104.3° |
| S02 | N05 | H13 | 105.1° | 120.0° |
| N05 | C06 | N10 | 129.8° | 125.6° |
| C06 | N05 | H13 | 105.1° | 120.0° |
| O03 | S02 | O04 | 99.4° | 121.0° |
| C06 | N10 | C09 | 108.0° | 109.8° |
| N08 | C09 | N10 | 108.0° | 108.2° |
| N08 | C09 | H10 | 126.0° | 125.9° |
| N10 | C09 | H10 | 126.0° | 125.9° |
| H4 | C18 | H5 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H9 | 109.4° | 109.5° |
| H8 | C01 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O29 | S27 | O26 | O28 | 110.2° | 46.6° |
| O29 | S27 | O26 | F1 | 123.7° | 73.4° |
| O29 | S27 | O28 | F1 | 118.8° | 90.0° |
| O29 | S27 | O26 | C23 | 141.2° | 133.4° |
| O29 | S27 | O28 | H14 | 180.0° | 90.0° |
| O26 | S27 | O28 | F1 | 125.4° | 90.0° |
| S27 | O26 | C23 | C24 | 132.9° | 90.0° |
| S27 | O26 | C23 | C22 | 49.0° | 90.0° |
| O26 | S27 | O28 | H14 | 64.2° | 90.0° |
| O26 | S27 | O29 | H15 | 180.0° | 133.3° |
| O28 | S27 | O26 | C23 | 31.0° | 180.0° |
| O28 | S27 | O29 | H15 | 61.3° | 180.0° |
| O26 | C23 | C24 | C22 | 178.2° | 180.0° |
| O26 | C23 | C24 | C25 | 178.8° | 180.0° |
| O26 | C23 | C22 | C21 | 179.1° | 180.0° |
| O26 | C23 | C22 | H2 | 0.8° | 0.2° |
| O26 | C23 | C24 | H11 | 1.2° | 0.1° |
| C23 | O26 | S27 | F1 | 95.1° | 60.0° |
| C23 | C24 | C25 | H11 | 180.0° | 180.0° |
| C23 | C24 | C25 | C20 | 0.5° | 0.3° |
| C24 | C23 | C22 | C21 | 1.1° | 0.0° |
| C24 | C23 | C22 | H2 | 178.9° | 179.7° |
| C23 | C24 | C25 | H12 | 179.5° | 180.0° |
| C25 | C24 | C23 | C22 | 0.6° | 0.0° |
| C24 | C25 | C20 | H12 | 180.0° | 179.7° |
| C24 | C25 | C20 | C21 | 1.1° | 0.5° |
| C24 | C25 | C20 | O19 | 179.7° | 180.0° |
| C23 | C22 | C21 | H2 | 180.0° | 179.7° |
| C23 | C22 | C21 | C20 | 0.4° | 0.3° |
| C23 | C22 | C21 | H6 | 179.5° | 179.7° |
| C22 | C23 | C24 | H11 | 179.4° | 180.0° |
| C25 | C20 | C21 | C22 | 0.6° | 0.6° |
| C25 | C20 | C21 | O19 | 178.5° | 179.5° |
| C25 | C20 | O19 | C18 | 129.1° | 0.5° |
| C25 | C20 | C21 | H6 | 179.4° | 179.5° |
| C20 | C25 | C24 | H11 | 179.5° | 179.7° |
| C22 | C21 | C20 | H6 | 180.0° | 180.0° |
| C22 | C21 | C20 | O19 | 179.1° | 180.0° |
| C21 | C20 | O19 | C18 | 52.4° | 180.0° |
| C20 | C21 | C22 | H2 | 179.5° | 180.0° |
| C21 | C20 | C25 | H12 | 178.9° | 179.7° |
| C20 | O19 | C18 | C14 | 166.8° | 180.0° |
| C20 | O19 | C18 | H4 | 73.3° | 60.0° |
| C20 | O19 | C18 | H5 | 47.0° | 60.0° |
| O19 | C20 | C21 | H6 | 0.9° | 0.0° |
| O19 | C20 | C25 | H12 | 0.3° | 0.3° |
| O19 | C18 | C14 | H4 | 119.9° | 120.0° |
| O19 | C18 | C14 | H5 | 119.9° | 120.0° |
| O19 | C18 | C14 | C15 | 110.3° | 90.0° |
| O19 | C18 | C14 | C13 | 69.9° | 90.1° |
| O19 | C18 | H4 | H5 | 120.4° | 120.0° |
| F17 | C15 | C14 | C18 | 0.4° | 0.0° |
| F17 | C15 | C14 | C16 | 179.7° | 179.8° |
| F17 | C15 | C14 | C13 | 179.8° | 180.0° |
| F17 | C15 | C16 | C11 | 179.5° | 180.0° |
| F17 | C15 | C16 | H3 | 0.5° | 0.0° |
| C18 | C14 | C15 | C13 | 179.8° | 179.9° |
| C18 | C14 | C15 | C16 | 179.9° | 179.7° |
| C18 | C14 | C13 | F36 | 0.5° | 0.1° |
| C18 | C14 | C13 | C12 | 179.4° | 180.0° |
| C14 | C18 | H4 | H5 | 120.4° | 120.0° |
| C14 | C15 | C16 | C11 | 0.8° | 0.2° |
| C15 | C14 | C13 | F36 | 179.3° | 180.0° |
| C15 | C14 | C13 | C12 | 0.4° | 0.1° |
| C14 | C15 | C16 | H3 | 179.2° | 179.8° |
| C15 | C14 | C18 | H4 | 129.8° | 29.9° |
| C15 | C14 | C18 | H5 | 9.6° | 150.0° |
| C16 | C15 | C14 | C13 | 0.1° | 0.2° |
| C15 | C16 | C11 | H3 | 180.0° | 179.9° |
| C15 | C16 | C11 | C12 | 1.1° | 0.0° |
| C15 | C16 | C11 | N08 | 179.0° | 180.0° |
| C01 | S02 | N05 | O03 | 119.7° | 116.1° |
| C01 | S02 | N05 | O04 | 129.5° | 116.1° |
| C01 | S02 | N05 | C06 | 104.3° | 65.0° |
| C01 | S02 | O03 | O04 | 121.1° | 131.5° |
| S02 | C01 | H7 | H8 | 120.0° | 120.0° |
| S02 | C01 | H7 | H9 | 120.0° | 120.0° |
| S02 | C01 | H8 | H9 | 120.0° | 120.0° |
| C01 | S02 | N05 | H13 | 18.0° | 115.0° |
| C14 | C13 | F36 | C12 | 179.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.1° | 0.3° |
| C14 | C13 | C12 | H1 | 179.9° | 180.0° |
| C13 | C14 | C18 | H4 | 49.9° | 150.0° |
| C13 | C14 | C18 | H5 | 170.2° | 30.0° |
| C16 | C11 | N08 | N07 | 28.7° | 180.0° |
| C16 | C11 | C12 | C13 | 0.6° | 0.2° |
| C16 | C11 | C12 | N08 | 178.0° | 180.0° |
| C16 | C11 | N08 | C09 | 153.9° | 0.0° |
| C16 | C11 | C12 | H1 | 179.4° | 180.0° |
| C06 | N07 | N08 | C11 | 178.5° | 180.0° |
| N07 | C06 | N05 | S02 | 146.3° | 164.7° |
| N07 | C06 | N05 | N10 | 178.7° | 179.7° |
| C06 | N07 | N08 | C09 | 0.6° | 0.0° |
| N07 | C06 | N10 | C09 | 0.3° | 0.0° |
| N07 | C06 | N05 | H13 | 24.1° | 15.3° |
| N07 | N08 | C11 | C12 | 149.2° | 0.0° |
| N07 | N08 | C11 | C09 | 177.4° | 180.0° |
| N08 | N07 | C06 | N05 | 178.8° | 179.7° |
| N08 | N07 | C06 | N10 | 0.2° | 0.0° |
| N07 | N08 | C09 | N10 | 0.7° | 0.0° |
| N07 | N08 | C09 | H10 | 179.2° | 180.0° |
| F36 | C13 | C12 | C11 | 179.1° | 179.8° |
| F36 | C13 | C12 | H1 | 0.9° | 0.0° |
| C13 | C12 | C11 | H1 | 180.0° | 179.7° |
| C13 | C12 | C11 | N08 | 178.6° | 179.8° |
| C12 | C11 | N08 | C09 | 28.2° | 179.9° |
| C12 | C11 | C16 | H3 | 178.9° | 180.0° |
| C11 | N08 | C09 | N10 | 178.5° | 180.0° |
| N08 | C11 | C12 | H1 | 1.4° | 0.0° |
| N08 | C11 | C16 | H3 | 1.0° | 0.0° |
| C11 | N08 | C09 | H10 | 1.5° | 0.0° |
| S02 | N05 | C06 | H13 | 122.2° | 180.0° |
| N05 | S02 | O03 | O04 | 119.4° | 116.7° |
| S02 | N05 | C06 | N10 | 34.9° | 15.0° |
| N05 | S02 | C01 | H7 | 180.0° | 60.0° |
| N05 | S02 | C01 | H8 | 60.0° | 180.0° |
| N05 | S02 | C01 | H9 | 60.0° | 60.0° |
| C06 | N05 | S02 | O03 | 136.1° | 51.1° |
| C06 | N05 | S02 | O04 | 25.2° | 178.9° |
| N05 | C06 | N10 | C09 | 179.2° | 179.7° |
| O03 | S02 | C01 | H7 | 58.9° | 171.6° |
| O03 | S02 | C01 | H8 | 61.1° | 68.4° |
| O03 | S02 | C01 | H9 | 178.9° | 51.6° |
| O03 | S02 | N05 | H13 | 101.7° | 128.9° |
| O04 | S02 | C01 | H7 | 51.8° | 51.6° |
| O04 | S02 | C01 | H8 | 171.8° | 68.4° |
| O04 | S02 | C01 | H9 | 68.2° | 171.6° |
| O04 | S02 | N05 | H13 | 147.4° | 1.1° |
| C06 | N10 | C09 | N08 | 0.6° | 0.0° |
| C06 | N10 | C09 | H10 | 179.4° | 180.0° |
| N10 | C06 | N05 | H13 | 157.2° | 165.0° |
| N08 | C09 | N10 | H10 | 180.0° | 180.0° |
| H2 | C22 | C21 | H6 | 0.5° | 0.0° |
| H7 | C01 | H8 | H9 | 120.0° | 120.0° |
| H11 | C24 | C25 | H12 | 0.5° | 0.0° |
| H14 | O28 | S27 | F1 | 61.2° | 180.0° |
| H15 | O29 | S27 | F1 | 57.3° | 60.0° |
