A1AS6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| O1 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | N2 | sing | 1.66Å | 1.63Å | |
| S1 | C10 | sing | 1.76Å | 1.76Å | |
| N2 | C9 | sing | 1.39Å | 1.43Å | |
| C9 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| CL | C23 | sing | 1.74Å | 1.72Å | |
| C6 | C5 | sing | 1.48Å | 1.46Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C5 | N1 | doub | 1.31Å | 1.30Å | Aromatic |
| C5 | O3 | sing | 1.35Å | 1.37Å | Aromatic |
| C23 | C22 | doub | 1.34Å | 1.35Å | Aromatic |
| C23 | S2 | sing | 1.76Å | 1.71Å | Aromatic |
| N1 | C4 | sing | 1.36Å | 1.39Å | Aromatic |
| O3 | C3 | sing | 1.35Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| S2 | C20 | sing | 1.76Å | 1.71Å | Aromatic |
| C14 | N3 | sing | 1.47Å | 1.46Å | |
| C4 | C3 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.33Å | 1.36Å | Aromatic |
| C19 | C | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | S | sing | 1.76Å | 1.75Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C | N | sing | 1.40Å | 1.43Å | |
| O4 | S | doub | 1.42Å | 1.43Å | |
| S | N | sing | 1.66Å | 1.62Å | |
| S | O | doub | 1.42Å | 1.43Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| N3 | H5 | sing | 1.01Å | 1.00Å | |
| N3 | H6 | sing | 1.01Å | 1.00Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S1 | O1 | 119.6° | 123.2° |
| O2 | S1 | N2 | 106.4° | 106.4° |
| O2 | S1 | C10 | 108.1° | 106.4° |
| O1 | S1 | N2 | 107.1° | 106.4° |
| O1 | S1 | C10 | 108.1° | 106.4° |
| N2 | S1 | C10 | 107.0° | 107.2° |
| S1 | N2 | C9 | 124.5° | 120.0° |
| S1 | N2 | H3 | 105.6° | 120.0° |
| S1 | C10 | C11 | 119.8° | 120.0° |
| S1 | C10 | C16 | 119.6° | 120.0° |
| N2 | C9 | C17 | 120.2° | 120.0° |
| N2 | C9 | C8 | 120.5° | 119.9° |
| C9 | N2 | H3 | 105.6° | 119.9° |
| C17 | C9 | C8 | 119.3° | 120.1° |
| C9 | C17 | C18 | 120.3° | 120.1° |
| C9 | C17 | H16 | 119.9° | 120.0° |
| C9 | C8 | C7 | 120.3° | 120.1° |
| C9 | C8 | H2 | 119.9° | 119.9° |
| C11 | C10 | C16 | 120.6° | 120.0° |
| C10 | C11 | C12 | 119.2° | 120.0° |
| C10 | C11 | H10 | 120.4° | 120.0° |
| C10 | C16 | C15 | 119.2° | 120.0° |
| C10 | C16 | H15 | 120.4° | 120.0° |
| C17 | C18 | C6 | 120.7° | 119.9° |
| C18 | C17 | H16 | 119.9° | 119.9° |
| C17 | C18 | H17 | 119.6° | 120.1° |
| C8 | C7 | C6 | 120.7° | 119.9° |
| C8 | C7 | H1 | 119.6° | 120.0° |
| C7 | C8 | H2 | 119.9° | 120.0° |
| C11 | C12 | C13 | 121.3° | 120.0° |
| C12 | C11 | H10 | 120.4° | 120.0° |
| C11 | C12 | H11 | 119.4° | 120.0° |
| C16 | C15 | C13 | 121.3° | 120.0° |
| C16 | C15 | H14 | 119.3° | 120.0° |
| C15 | C16 | H15 | 120.4° | 120.0° |
| C18 | C6 | C7 | 118.7° | 119.9° |
| C18 | C6 | C5 | 120.7° | 120.1° |
| C6 | C18 | H17 | 119.6° | 120.0° |
| C7 | C6 | C5 | 120.5° | 120.1° |
| C6 | C7 | H1 | 119.6° | 120.0° |
| CL | C23 | C22 | 126.4° | 125.2° |
| CL | C23 | S2 | 119.6° | 125.2° |
| C6 | C5 | N1 | 126.9° | 125.0° |
| C6 | C5 | O3 | 118.1° | 125.0° |
| C12 | C13 | C15 | 118.4° | 120.0° |
| C12 | C13 | C14 | 120.9° | 120.0° |
| C13 | C12 | H11 | 119.3° | 120.0° |
| C15 | C13 | C14 | 120.7° | 120.0° |
| C13 | C15 | H14 | 119.3° | 120.0° |
| C13 | C14 | N3 | 108.7° | 109.5° |
| C13 | C14 | H12 | 109.7° | 109.5° |
| C13 | C14 | H13 | 109.6° | 109.5° |
| N1 | C5 | O3 | 115.0° | 110.0° |
| C5 | N1 | C4 | 104.5° | 108.8° |
| C5 | O3 | C3 | 103.7° | 108.1° |
| C22 | C23 | S2 | 114.0° | 109.5° |
| C23 | C22 | C21 | 110.9° | 114.9° |
| C23 | C22 | H20 | 124.5° | 122.5° |
| C23 | S2 | C20 | 89.9° | 91.0° |
| N1 | C4 | C3 | 108.7° | 106.7° |
| N1 | C4 | C19 | 131.7° | 133.6° |
| O3 | C3 | C4 | 108.0° | 106.4° |
| O3 | C3 | C2 | 128.9° | 133.7° |
| C22 | C21 | C20 | 112.8° | 114.9° |
| C22 | C21 | H19 | 123.6° | 122.6° |
| C21 | C22 | H20 | 124.5° | 122.6° |
| S2 | C20 | C21 | 112.4° | 109.6° |
| S2 | C20 | S | 120.3° | 125.2° |
| C14 | N3 | H5 | 109.5° | 111.0° |
| C14 | N3 | H6 | 109.4° | 111.0° |
| N3 | C14 | H12 | 109.7° | 109.5° |
| N3 | C14 | H13 | 109.7° | 109.5° |
| C3 | C4 | C19 | 119.6° | 119.7° |
| C4 | C3 | C2 | 123.1° | 119.9° |
| C4 | C19 | C | 118.3° | 119.7° |
| C4 | C19 | H18 | 120.8° | 120.2° |
| C3 | C2 | C1 | 117.4° | 120.0° |
| C3 | C2 | H8 | 121.3° | 120.0° |
| C21 | C20 | S | 127.4° | 125.2° |
| C20 | C21 | H19 | 123.6° | 122.5° |
| C19 | C | C1 | 120.8° | 120.3° |
| C19 | C | N | 119.3° | 119.9° |
| C | C19 | H18 | 120.9° | 120.2° |
| C20 | S | O4 | 107.1° | 106.4° |
| C20 | S | N | 107.5° | 107.2° |
| C20 | S | O | 107.2° | 106.4° |
| C2 | C1 | C | 120.8° | 120.4° |
| C2 | C1 | H4 | 119.6° | 119.8° |
| C1 | C2 | H8 | 121.3° | 120.0° |
| C1 | C | N | 120.0° | 119.8° |
| C | C1 | H4 | 119.6° | 119.8° |
| C | N | S | 123.4° | 120.0° |
| C | N | H9 | 105.9° | 120.0° |
| O4 | S | N | 107.4° | 106.4° |
| O4 | S | O | 120.0° | 123.1° |
| N | S | O | 107.1° | 106.4° |
| S | N | H9 | 105.9° | 120.0° |
| H5 | N3 | H6 | 109.5° | 111.0° |
| H12 | C14 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S1 | O1 | N2 | 120.9° | 123.0° |
| O2 | S1 | O1 | C10 | 124.1° | 123.0° |
| O2 | S1 | N2 | C10 | 115.4° | 113.5° |
| O2 | S1 | N2 | C9 | 168.9° | 51.9° |
| O2 | S1 | C10 | C11 | 47.1° | 18.3° |
| O2 | S1 | C10 | C16 | 132.2° | 161.4° |
| O2 | S1 | N2 | H3 | 69.1° | 128.1° |
| O1 | S1 | N2 | C10 | 115.7° | 113.5° |
| O1 | S1 | N2 | C9 | 62.2° | 175.1° |
| O1 | S1 | C10 | C11 | 177.9° | 151.3° |
| O1 | S1 | C10 | C16 | 1.4° | 28.4° |
| O1 | S1 | N2 | H3 | 59.9° | 4.9° |
| S1 | N2 | C9 | H3 | 122.0° | 180.0° |
| S1 | N2 | C9 | C17 | 155.2° | 133.7° |
| S1 | N2 | C9 | C8 | 24.9° | 46.2° |
| N2 | S1 | C10 | C11 | 67.1° | 95.2° |
| N2 | S1 | C10 | C16 | 113.6° | 85.1° |
| C10 | S1 | N2 | C9 | 53.5° | 61.6° |
| S1 | C10 | C11 | C16 | 179.3° | 179.7° |
| S1 | C10 | C11 | C12 | 179.0° | 179.8° |
| S1 | C10 | C16 | C15 | 179.0° | 179.6° |
| C10 | S1 | N2 | H3 | 175.6° | 118.4° |
| S1 | C10 | C11 | H10 | 1.0° | 0.4° |
| S1 | C10 | C16 | H15 | 1.0° | 0.3° |
| N2 | C9 | C17 | C8 | 179.9° | 179.9° |
| N2 | C9 | C17 | C18 | 180.0° | 179.7° |
| N2 | C9 | C8 | C7 | 180.0° | 180.0° |
| N2 | C9 | C8 | H2 | 0.0° | 0.1° |
| N2 | C9 | C17 | H16 | 0.0° | 0.1° |
| C9 | C17 | C18 | H16 | 180.0° | 179.8° |
| C17 | C9 | C8 | C7 | 0.1° | 0.1° |
| C9 | C17 | C18 | C6 | 0.1° | 0.4° |
| C17 | C9 | C8 | H2 | 179.9° | 180.0° |
| C17 | C9 | N2 | H3 | 82.7° | 46.3° |
| C9 | C17 | C18 | H17 | 179.9° | 180.0° |
| C8 | C9 | C17 | C18 | 0.1° | 0.2° |
| C9 | C8 | C7 | H2 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.1° | 0.1° |
| C9 | C8 | C7 | H1 | 180.0° | 179.7° |
| C8 | C9 | N2 | H3 | 97.2° | 133.8° |
| C8 | C9 | C17 | H16 | 179.9° | 180.0° |
| C10 | C11 | C12 | H10 | 180.0° | 179.9° |
| C11 | C10 | C16 | C15 | 0.3° | 0.1° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C10 | C11 | C12 | H11 | 179.9° | 179.9° |
| C11 | C10 | C16 | H15 | 179.7° | 180.0° |
| C16 | C10 | C11 | C12 | 0.3° | 0.1° |
| C10 | C16 | C15 | H15 | 180.0° | 179.9° |
| C10 | C16 | C15 | C13 | 0.1° | 0.2° |
| C16 | C10 | C11 | H10 | 179.7° | 179.9° |
| C10 | C16 | C15 | H14 | 179.9° | 179.9° |
| C17 | C18 | C6 | H17 | 180.0° | 179.6° |
| C17 | C18 | C6 | C7 | 0.3° | 0.5° |
| C17 | C18 | C6 | C5 | 179.0° | 179.5° |
| C8 | C7 | C6 | C18 | 0.3° | 0.2° |
| C8 | C7 | C6 | H1 | 180.0° | 179.7° |
| C8 | C7 | C6 | C5 | 179.0° | 179.7° |
| C11 | C12 | C13 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | C15 | 0.1° | 0.1° |
| C11 | C12 | C13 | C14 | 179.7° | 180.0° |
| C16 | C15 | C13 | C12 | 0.1° | 0.1° |
| C16 | C15 | C13 | H14 | 180.0° | 179.9° |
| C16 | C15 | C13 | C14 | 179.6° | 179.9° |
| C18 | C6 | C7 | C5 | 179.3° | 179.9° |
| C18 | C6 | C5 | N1 | 168.8° | 0.1° |
| C18 | C6 | C5 | O3 | 11.8° | 180.0° |
| C18 | C6 | C7 | H1 | 179.8° | 179.9° |
| C6 | C18 | C17 | H16 | 179.9° | 179.8° |
| C7 | C6 | C5 | N1 | 11.9° | 180.0° |
| C7 | C6 | C5 | O3 | 167.5° | 0.0° |
| C6 | C7 | C8 | H2 | 179.9° | 180.0° |
| C7 | C6 | C18 | H17 | 179.7° | 180.0° |
| CL | C23 | C22 | S2 | 179.9° | 179.7° |
| CL | C23 | C22 | C21 | 179.8° | 180.0° |
| CL | C23 | S2 | C20 | 179.8° | 179.9° |
| CL | C23 | C22 | H20 | 0.1° | 0.0° |
| C6 | C5 | N1 | O3 | 179.4° | 180.0° |
| C6 | C5 | N1 | C4 | 179.2° | 180.0° |
| C6 | C5 | O3 | C3 | 179.3° | 180.0° |
| C5 | C6 | C7 | H1 | 0.9° | 0.0° |
| C5 | C6 | C18 | H17 | 1.0° | 0.1° |
| C12 | C13 | C15 | C14 | 179.8° | 180.0° |
| C12 | C13 | C14 | N3 | 153.5° | 90.0° |
| C13 | C12 | C11 | H10 | 179.9° | 180.0° |
| C12 | C13 | C14 | H12 | 86.6° | 30.0° |
| C12 | C13 | C14 | H13 | 33.6° | 150.0° |
| C12 | C13 | C15 | H14 | 179.9° | 180.0° |
| C15 | C13 | C14 | N3 | 26.3° | 90.0° |
| C15 | C13 | C12 | H11 | 179.9° | 180.0° |
| C15 | C13 | C14 | H12 | 93.6° | 150.0° |
| C15 | C13 | C14 | H13 | 146.2° | 30.0° |
| C13 | C15 | C16 | H15 | 179.9° | 180.0° |
| C13 | C14 | N3 | H12 | 119.9° | 120.0° |
| C13 | C14 | N3 | H13 | 119.9° | 120.0° |
| C13 | C14 | N3 | H5 | 180.0° | 180.0° |
| C13 | C14 | N3 | H6 | 60.0° | 56.1° |
| C14 | C13 | C12 | H11 | 0.4° | 0.1° |
| C13 | C14 | H12 | H13 | 120.3° | 120.0° |
| C14 | C13 | C15 | H14 | 0.4° | 0.0° |
| N1 | C5 | O3 | C3 | 0.2° | 0.0° |
| C5 | N1 | C4 | C3 | 0.1° | 0.0° |
| C5 | N1 | C4 | C19 | 179.6° | 180.0° |
| O3 | C5 | N1 | C4 | 0.2° | 0.0° |
| C5 | O3 | C3 | C4 | 0.1° | 0.0° |
| C5 | O3 | C3 | C2 | 179.7° | 180.0° |
| C23 | C22 | C21 | H20 | 180.0° | 180.0° |
| C22 | C23 | S2 | C20 | 0.1° | 0.4° |
| C23 | C22 | C21 | C20 | 0.0° | 0.0° |
| C23 | C22 | C21 | H19 | 180.0° | 180.0° |
| S2 | C23 | C22 | C21 | 0.1° | 0.3° |
| C23 | S2 | C20 | C21 | 0.1° | 0.4° |
| C23 | S2 | C20 | S | 179.8° | 179.9° |
| S2 | C23 | C22 | H20 | 180.0° | 179.7° |
| N1 | C4 | C3 | O3 | 0.0° | 0.0° |
| N1 | C4 | C3 | C19 | 179.7° | 180.0° |
| N1 | C4 | C3 | C2 | 179.8° | 180.0° |
| N1 | C4 | C19 | C | 179.6° | 180.0° |
| N1 | C4 | C19 | H18 | 0.3° | 0.1° |
| O3 | C3 | C4 | C2 | 179.8° | 180.0° |
| O3 | C3 | C4 | C19 | 179.7° | 180.0° |
| O3 | C3 | C2 | C1 | 179.7° | 180.0° |
| O3 | C3 | C2 | H8 | 0.4° | 0.0° |
| C22 | C21 | C20 | S2 | 0.1° | 0.3° |
| C22 | C21 | C20 | H19 | 180.0° | 180.0° |
| C22 | C21 | C20 | S | 179.8° | 180.0° |
| S2 | C20 | C21 | S | 179.9° | 179.7° |
| S2 | C20 | S | O4 | 25.4° | 23.9° |
| S2 | C20 | S | N | 140.6° | 89.7° |
| S2 | C20 | S | O | 104.6° | 156.8° |
| S2 | C20 | C21 | H19 | 179.9° | 179.7° |
| C14 | N3 | H5 | H6 | 120.0° | 124.0° |
| N3 | C14 | H12 | H13 | 120.4° | 120.0° |
| C3 | C4 | C19 | C | 0.0° | 0.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | H8 | 179.9° | 180.0° |
| C3 | C4 | C19 | H18 | 180.0° | 180.0° |
| C19 | C4 | C3 | C2 | 0.0° | 0.0° |
| C4 | C19 | C | H18 | 180.0° | 180.0° |
| C4 | C19 | C | C1 | 0.1° | 0.0° |
| C4 | C19 | C | N | 179.6° | 180.0° |
| C3 | C2 | C1 | H8 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 0.0° | 0.0° |
| C3 | C2 | C1 | H4 | 180.0° | 180.0° |
| C21 | C20 | S | O4 | 154.7° | 156.5° |
| C21 | C20 | S | N | 39.6° | 90.0° |
| C21 | C20 | S | O | 75.3° | 23.6° |
| C20 | C21 | C22 | H20 | 180.0° | 180.0° |
| C19 | C | C1 | C2 | 0.0° | 0.0° |
| C19 | C | C1 | N | 179.7° | 179.9° |
| C19 | C | N | S | 103.4° | 134.9° |
| C19 | C | C1 | H4 | 180.0° | 180.0° |
| C19 | C | N | H9 | 134.7° | 45.1° |
| C20 | S | N | C | 72.3° | 65.0° |
| C20 | S | O4 | N | 115.2° | 114.1° |
| C20 | S | O4 | O | 122.3° | 123.0° |
| C20 | S | N | O | 114.9° | 113.6° |
| C20 | S | N | H9 | 165.8° | 115.0° |
| S | C20 | C21 | H19 | 0.2° | 0.0° |
| C2 | C1 | C | H4 | 180.0° | 180.0° |
| C2 | C1 | C | N | 179.7° | 180.0° |
| C1 | C | N | S | 76.9° | 45.0° |
| C | C1 | C2 | H8 | 179.9° | 180.0° |
| C1 | C | N | H9 | 45.0° | 135.0° |
| C1 | C | C19 | H18 | 180.0° | 179.9° |
| C | N | S | O4 | 42.7° | 48.6° |
| C | N | S | H9 | 121.9° | 180.0° |
| C | N | S | O | 172.8° | 178.6° |
| N | C | C1 | H4 | 0.3° | 0.0° |
| N | C | C19 | H18 | 0.3° | 0.0° |
| O4 | S | N | O | 130.1° | 132.9° |
| O4 | S | N | H9 | 79.2° | 131.4° |
| O | S | N | H9 | 50.9° | 1.4° |
| H1 | C7 | C8 | H2 | 0.0° | 0.3° |
| H4 | C1 | C2 | H8 | 0.1° | 0.0° |
| H5 | N3 | C14 | H12 | 60.1° | 60.0° |
| H5 | N3 | C14 | H13 | 60.1° | 60.0° |
| H6 | N3 | C14 | H12 | 179.9° | 64.0° |
| H6 | N3 | C14 | H13 | 59.8° | 176.0° |
| H10 | C11 | C12 | H11 | 0.1° | 0.1° |
| H14 | C15 | C16 | H15 | 0.0° | 0.1° |
| H16 | C17 | C18 | H17 | 0.1° | 0.2° |
| H19 | C21 | C22 | H20 | 0.0° | 0.0° |
