A1JWN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S1 | doub | 1.42Å | 1.46Å | |
| S1 | C1 | sing | 1.76Å | 1.77Å | |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.51Å | |
| C6 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C7 | sing | 1.47Å | 1.46Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.52Å | 1.53Å | |
| C9 | C10 | sing | 1.54Å | 1.58Å | |
| C10 | N2 | sing | 1.47Å | 1.46Å | |
| C10 | C11 | sing | 1.52Å | 1.51Å | |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.52Å | 1.51Å | |
| C9 | C18 | sing | 1.52Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C6 | O2 | doub | 1.22Å | 1.23Å | |
| C5 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| S1 | O3 | sing | 1.52Å | 1.46Å | |
| S1 | O4 | doub | 1.42Å | 1.46Å | |
| C1 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C19 | sing | 1.47Å | 1.46Å | |
| C9 | C17 | sing | 1.54Å | 1.53Å | |
| C15 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| N2 | H10 | sing | 1.01Å | 1.00Å | |
| N2 | H22 | sing | 1.01Å | 1.00Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| O3 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S1 | C1 | 104.8° | 106.4° |
| O1 | S1 | O3 | 112.4° | 106.4° |
| O1 | S1 | O4 | 113.3° | 123.2° |
| S1 | C1 | C2 | 120.2° | 119.9° |
| C1 | S1 | O3 | 108.0° | 107.2° |
| C1 | S1 | O4 | 104.9° | 106.4° |
| S1 | C1 | C20 | 119.3° | 119.9° |
| C1 | C2 | C3 | 119.2° | 120.3° |
| C2 | C1 | C20 | 120.5° | 120.1° |
| C1 | C2 | H1 | 120.4° | 119.9° |
| C2 | C3 | C4 | 120.5° | 120.1° |
| C3 | C2 | H1 | 120.4° | 119.8° |
| C2 | C3 | H2 | 119.7° | 120.0° |
| C3 | C4 | C5 | 120.5° | 119.9° |
| C4 | C3 | H2 | 119.7° | 119.9° |
| C3 | C4 | H3 | 119.8° | 120.1° |
| C4 | C5 | C6 | 122.8° | 120.1° |
| C4 | C5 | C20 | 118.7° | 119.7° |
| C5 | C4 | H3 | 119.7° | 120.0° |
| C5 | C6 | N1 | 119.2° | 120.0° |
| C5 | C6 | O2 | 119.2° | 120.0° |
| C6 | C5 | C20 | 118.5° | 120.1° |
| C6 | N1 | C7 | 124.8° | 120.5° |
| N1 | C6 | O2 | 121.6° | 120.0° |
| C6 | N1 | C19 | 123.6° | 120.6° |
| N1 | C7 | C8 | 107.4° | 108.7° |
| C7 | N1 | C19 | 111.7° | 118.9° |
| N1 | C7 | H4 | 110.0° | 109.6° |
| N1 | C7 | H5 | 110.0° | 109.6° |
| C7 | C8 | C9 | 112.9° | 109.4° |
| C7 | C8 | H6 | 108.6° | 109.5° |
| C7 | C8 | H7 | 108.6° | 109.5° |
| C8 | C7 | H4 | 110.0° | 109.6° |
| C8 | C7 | H5 | 110.0° | 109.6° |
| C8 | C9 | C10 | 113.9° | 110.6° |
| C8 | C9 | C18 | 110.3° | 111.2° |
| C8 | C9 | C17 | 110.8° | 110.5° |
| C9 | C8 | H6 | 108.6° | 109.4° |
| C9 | C8 | H7 | 108.6° | 109.5° |
| C9 | C10 | N2 | 115.4° | 110.3° |
| C9 | C10 | C11 | 101.2° | 105.1° |
| C10 | C9 | C18 | 111.0° | 110.6° |
| C10 | C9 | C17 | 102.2° | 103.1° |
| C9 | C10 | H8 | 108.0° | 110.3° |
| N2 | C10 | C11 | 113.2° | 110.3° |
| N2 | C10 | H8 | 109.6° | 110.3° |
| C10 | N2 | H10 | 109.5° | 111.0° |
| C10 | N2 | H22 | 109.5° | 111.0° |
| C10 | C11 | C12 | 129.2° | 130.4° |
| C10 | C11 | C16 | 109.8° | 109.8° |
| C11 | C10 | H8 | 108.9° | 110.4° |
| C11 | C12 | C13 | 118.5° | 120.2° |
| C12 | C11 | C16 | 121.0° | 119.9° |
| C11 | C12 | H11 | 120.7° | 119.9° |
| C12 | C13 | C14 | 120.1° | 120.0° |
| C13 | C12 | H11 | 120.8° | 119.9° |
| C12 | C13 | H12 | 120.0° | 120.0° |
| C13 | C14 | C15 | 121.6° | 119.9° |
| C14 | C13 | H12 | 119.9° | 120.0° |
| C13 | C14 | H13 | 119.2° | 120.0° |
| C14 | C15 | C16 | 118.5° | 120.2° |
| C14 | C15 | H14 | 120.8° | 119.9° |
| C15 | C14 | H13 | 119.2° | 120.0° |
| C11 | C16 | C17 | 110.3° | 109.8° |
| C11 | C16 | C15 | 120.3° | 119.8° |
| C16 | C17 | C9 | 102.3° | 105.0° |
| C17 | C16 | C15 | 129.4° | 130.3° |
| C16 | C17 | H15 | 111.2° | 110.3° |
| C16 | C17 | H16 | 111.3° | 110.3° |
| C9 | C18 | C19 | 111.2° | 109.5° |
| C18 | C9 | C17 | 108.2° | 110.6° |
| C9 | C18 | H17 | 109.0° | 109.5° |
| C9 | C18 | H18 | 109.0° | 109.5° |
| C18 | C19 | N1 | 108.8° | 108.7° |
| C19 | C18 | H17 | 109.0° | 109.5° |
| C19 | C18 | H18 | 109.0° | 109.5° |
| C18 | C19 | H19 | 109.6° | 109.5° |
| C18 | C19 | H20 | 109.6° | 109.6° |
| C5 | C20 | C1 | 120.5° | 119.8° |
| C5 | C20 | H21 | 119.7° | 120.1° |
| O3 | S1 | O4 | 112.7° | 106.4° |
| S1 | O3 | H9 | 109.5° | 114.0° |
| C1 | C20 | H21 | 119.8° | 120.0° |
| N1 | C19 | H19 | 109.6° | 109.6° |
| N1 | C19 | H20 | 109.6° | 109.7° |
| C9 | C17 | H15 | 111.2° | 110.3° |
| C9 | C17 | H16 | 111.2° | 110.4° |
| C16 | C15 | H14 | 120.7° | 119.9° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H15 | C17 | H16 | 109.5° | 110.4° |
| H17 | C18 | H18 | 109.5° | 109.4° |
| H19 | C19 | H20 | 109.5° | 109.6° |
| H4 | C7 | H5 | 109.4° | 109.7° |
| H10 | N2 | H22 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S1 | C1 | O3 | 120.0° | 113.5° |
| O1 | S1 | C1 | O4 | 119.5° | 133.0° |
| O1 | S1 | C1 | C2 | 35.2° | 23.5° |
| O1 | S1 | O3 | O4 | 129.4° | 132.9° |
| O1 | S1 | C1 | C20 | 142.0° | 156.2° |
| O1 | S1 | O3 | H9 | 0.0° | 66.5° |
| S1 | C1 | C2 | C20 | 177.2° | 179.7° |
| S1 | C1 | C2 | C3 | 178.9° | 179.7° |
| S1 | C1 | C20 | C5 | 179.5° | 179.7° |
| C1 | S1 | O3 | O4 | 115.4° | 113.5° |
| S1 | C1 | C2 | H1 | 1.1° | 0.3° |
| S1 | C1 | C20 | H21 | 0.5° | 0.3° |
| C1 | S1 | O3 | H9 | 115.2° | 180.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C2 | C1 | C20 | C5 | 2.3° | 0.0° |
| C2 | C1 | S1 | O3 | 84.8° | 90.0° |
| C2 | C1 | S1 | O4 | 154.8° | 156.5° |
| C1 | C2 | C3 | H2 | 179.5° | 180.0° |
| C2 | C1 | C20 | H21 | 177.7° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C1 | C20 | 1.7° | 0.0° |
| C2 | C3 | C4 | H3 | 179.9° | 179.9° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 178.7° | 180.0° |
| C3 | C4 | C5 | C20 | 0.4° | 0.0° |
| C4 | C3 | C2 | H1 | 179.6° | 180.0° |
| C4 | C5 | C6 | C20 | 178.4° | 180.0° |
| C4 | C5 | C6 | N1 | 14.5° | 51.1° |
| C4 | C5 | C6 | O2 | 166.4° | 129.0° |
| C4 | C5 | C20 | C1 | 1.6° | 0.0° |
| C5 | C4 | C3 | H2 | 179.8° | 180.0° |
| C4 | C5 | C20 | H21 | 178.4° | 180.0° |
| C5 | C6 | N1 | O2 | 179.1° | 180.0° |
| C5 | C6 | N1 | C7 | 127.5° | 3.8° |
| C6 | C5 | C20 | C1 | 179.9° | 180.0° |
| C5 | C6 | N1 | C19 | 52.9° | 176.2° |
| C6 | C5 | C4 | H3 | 1.2° | 0.1° |
| C6 | C5 | C20 | H21 | 0.1° | 0.0° |
| C6 | N1 | C7 | C19 | 179.7° | 180.0° |
| C6 | N1 | C7 | C8 | 116.0° | 125.7° |
| C6 | N1 | C19 | C18 | 115.0° | 125.8° |
| N1 | C6 | C5 | C20 | 167.1° | 128.9° |
| C6 | N1 | C19 | H19 | 4.9° | 6.1° |
| C6 | N1 | C19 | H20 | 125.1° | 114.4° |
| C6 | N1 | C7 | H4 | 3.6° | 114.5° |
| C6 | N1 | C7 | H5 | 124.2° | 6.0° |
| N1 | C7 | C8 | H4 | 119.7° | 119.8° |
| N1 | C7 | C8 | H5 | 119.7° | 119.8° |
| N1 | C7 | C8 | C9 | 56.6° | 53.6° |
| C7 | N1 | C19 | C18 | 65.3° | 54.2° |
| C7 | N1 | C6 | O2 | 51.6° | 176.2° |
| N1 | C7 | C8 | H6 | 63.9° | 66.4° |
| N1 | C7 | C8 | H7 | 177.1° | 173.5° |
| C7 | N1 | C19 | H19 | 174.8° | 173.9° |
| C7 | N1 | C19 | H20 | 54.6° | 65.6° |
| N1 | C7 | H4 | H5 | 120.9° | 120.4° |
| C7 | C8 | C9 | H6 | 120.5° | 120.0° |
| C7 | C8 | C9 | H7 | 120.5° | 120.0° |
| C7 | C8 | C9 | C10 | 176.3° | 177.0° |
| C7 | C8 | C9 | C18 | 50.7° | 59.7° |
| C8 | C7 | N1 | C19 | 64.2° | 54.3° |
| C7 | C8 | C9 | C17 | 69.1° | 63.5° |
| C7 | C8 | H6 | H7 | 118.4° | 120.1° |
| C8 | C7 | H4 | H5 | 121.0° | 120.4° |
| C8 | C9 | C10 | C18 | 125.3° | 123.6° |
| C8 | C9 | C10 | C17 | 119.5° | 118.1° |
| C8 | C9 | C10 | N2 | 82.7° | 97.5° |
| C8 | C9 | C10 | C11 | 154.7° | 143.6° |
| C8 | C9 | C17 | C16 | 157.4° | 143.6° |
| C8 | C9 | C18 | C17 | 121.3° | 123.1° |
| C8 | C9 | C18 | C19 | 49.9° | 59.6° |
| C9 | C8 | H6 | H7 | 118.5° | 120.0° |
| C8 | C9 | C17 | H15 | 83.8° | 97.5° |
| C8 | C9 | C17 | H16 | 38.5° | 24.8° |
| C8 | C9 | C18 | H17 | 70.3° | 179.6° |
| C8 | C9 | C18 | H18 | 170.2° | 60.4° |
| C9 | C8 | C7 | H4 | 176.3° | 66.2° |
| C9 | C8 | C7 | H5 | 63.1° | 173.4° |
| C8 | C9 | C10 | H8 | 40.4° | 24.6° |
| C9 | C10 | N2 | C11 | 115.9° | 115.6° |
| C9 | C10 | N2 | H8 | 122.2° | 122.1° |
| C9 | C10 | C11 | H8 | 113.7° | 118.9° |
| C9 | C10 | C11 | C12 | 158.8° | 163.5° |
| C9 | C10 | C11 | C16 | 21.9° | 16.6° |
| C10 | C9 | C17 | C16 | 35.7° | 25.4° |
| C10 | C9 | C18 | C17 | 111.4° | 113.6° |
| C10 | C9 | C18 | C19 | 177.2° | 177.1° |
| C10 | C9 | C8 | H6 | 55.8° | 63.0° |
| C10 | C9 | C8 | H7 | 63.2° | 57.0° |
| C10 | C9 | C17 | H15 | 154.5° | 144.4° |
| C10 | C9 | C17 | H16 | 83.1° | 93.4° |
| C10 | C9 | C18 | H17 | 56.9° | 57.1° |
| C10 | C9 | C18 | H18 | 62.6° | 62.9° |
| C9 | C10 | N2 | H10 | 180.0° | 180.0° |
| C9 | C10 | N2 | H22 | 60.0° | 56.0° |
| N2 | C10 | C11 | H8 | 122.2° | 122.2° |
| N2 | C10 | C11 | C12 | 34.7° | 44.6° |
| N2 | C10 | C11 | C16 | 145.9° | 135.5° |
| N2 | C10 | C9 | C18 | 42.6° | 26.2° |
| N2 | C10 | C9 | C17 | 157.8° | 144.4° |
| C10 | N2 | H10 | H22 | 120.0° | 123.9° |
| C10 | C11 | C12 | C16 | 179.3° | 179.9° |
| C10 | C11 | C12 | C13 | 179.5° | 179.9° |
| C10 | C11 | C16 | C17 | 0.7° | 0.1° |
| C11 | C10 | C9 | C18 | 80.0° | 92.7° |
| C11 | C10 | C9 | C17 | 35.2° | 25.5° |
| C10 | C11 | C16 | C15 | 179.8° | 180.0° |
| C10 | C11 | C12 | H11 | 0.5° | 0.1° |
| C11 | C10 | N2 | H10 | 64.1° | 64.3° |
| C11 | C10 | N2 | H22 | 55.9° | 59.6° |
| C11 | C12 | C13 | H11 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C16 | C17 | 178.8° | 180.0° |
| C12 | C11 | C16 | C15 | 0.4° | 0.0° |
| C11 | C12 | C13 | H12 | 179.9° | 180.0° |
| C12 | C11 | C10 | H8 | 87.6° | 77.6° |
| C12 | C13 | C14 | H12 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C13 | C12 | C11 | C16 | 0.2° | 0.0° |
| C12 | C13 | C14 | H13 | 179.7° | 180.0° |
| C13 | C14 | C15 | H13 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.6° | 0.1° |
| C14 | C13 | C12 | H11 | 179.9° | 179.9° |
| C13 | C14 | C15 | H14 | 179.4° | 180.0° |
| C14 | C15 | C16 | C11 | 0.6° | 0.1° |
| C14 | C15 | C16 | C17 | 178.4° | 180.0° |
| C14 | C15 | C16 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | H12 | 179.7° | 179.9° |
| C11 | C16 | C17 | C15 | 179.1° | 179.9° |
| C11 | C16 | C17 | C9 | 23.7° | 16.4° |
| C16 | C11 | C12 | H11 | 179.9° | 179.9° |
| C11 | C16 | C15 | H14 | 179.4° | 180.0° |
| C11 | C16 | C17 | H15 | 142.6° | 135.4° |
| C11 | C16 | C17 | H16 | 95.1° | 102.5° |
| C16 | C11 | C10 | H8 | 91.8° | 102.4° |
| C16 | C17 | C9 | C18 | 81.5° | 92.8° |
| C16 | C17 | C9 | H15 | 118.8° | 118.9° |
| C16 | C17 | C9 | H16 | 118.8° | 118.8° |
| C17 | C16 | C15 | H14 | 1.6° | 0.1° |
| C16 | C17 | H15 | H16 | 123.4° | 122.1° |
| C9 | C18 | C19 | H17 | 120.3° | 120.0° |
| C9 | C18 | C19 | H18 | 120.3° | 120.0° |
| C9 | C18 | C19 | N1 | 56.7° | 53.5° |
| C18 | C9 | C8 | H6 | 69.8° | 60.3° |
| C18 | C9 | C8 | H7 | 171.2° | 179.7° |
| C18 | C9 | C17 | H15 | 37.3° | 26.1° |
| C18 | C9 | C17 | H16 | 159.6° | 148.3° |
| C9 | C18 | H17 | H18 | 119.2° | 120.0° |
| C9 | C18 | C19 | H19 | 176.6° | 173.3° |
| C9 | C18 | C19 | H20 | 63.2° | 66.4° |
| C18 | C9 | C10 | H8 | 165.7° | 148.3° |
| C18 | C19 | N1 | H19 | 119.9° | 119.7° |
| C18 | C19 | N1 | H20 | 119.9° | 119.8° |
| C19 | C18 | C9 | C17 | 71.4° | 63.5° |
| C19 | C18 | H17 | H18 | 119.2° | 120.0° |
| C18 | C19 | H19 | H20 | 120.3° | 120.3° |
| O2 | C6 | C5 | C20 | 12.0° | 51.0° |
| O2 | C6 | N1 | C19 | 128.1° | 3.7° |
| C5 | C20 | C1 | H21 | 180.0° | 180.0° |
| C20 | C5 | C4 | H3 | 179.6° | 179.9° |
| O3 | S1 | C1 | C20 | 98.0° | 90.3° |
| O4 | S1 | C1 | C20 | 22.5° | 23.2° |
| O4 | S1 | O3 | H9 | 129.4° | 66.5° |
| C20 | C1 | C2 | H1 | 178.3° | 180.0° |
| N1 | C19 | C18 | H17 | 63.6° | 173.5° |
| N1 | C19 | C18 | H18 | 177.0° | 66.5° |
| N1 | C19 | H19 | H20 | 120.3° | 120.5° |
| C19 | N1 | C7 | H4 | 176.1° | 65.5° |
| C19 | N1 | C7 | H5 | 55.5° | 174.1° |
| C9 | C17 | C16 | C15 | 157.2° | 163.5° |
| C17 | C9 | C8 | H6 | 170.4° | 176.5° |
| C17 | C9 | C8 | H7 | 51.4° | 56.5° |
| C9 | C17 | H15 | H16 | 123.3° | 122.3° |
| C17 | C9 | C18 | H17 | 168.3° | 56.5° |
| C17 | C9 | C18 | H18 | 48.9° | 176.5° |
| C17 | C9 | C10 | H8 | 79.1° | 93.5° |
| C15 | C16 | C17 | H15 | 38.4° | 44.5° |
| C15 | C16 | C17 | H16 | 84.0° | 77.6° |
| C16 | C15 | C14 | H13 | 179.5° | 179.9° |
| H1 | C2 | C3 | H2 | 0.5° | 0.0° |
| H2 | C3 | C4 | H3 | 0.1° | 0.1° |
| H6 | C8 | C7 | H4 | 55.7° | 173.9° |
| H6 | C8 | C7 | H5 | 176.4° | 53.4° |
| H7 | C8 | C7 | H4 | 63.2° | 53.8° |
| H7 | C8 | C7 | H5 | 57.4° | 66.7° |
| H11 | C12 | C13 | H12 | 0.1° | 0.0° |
| H12 | C13 | C14 | H13 | 0.3° | 0.1° |
| H14 | C15 | C14 | H13 | 0.6° | 0.0° |
| H17 | C18 | C19 | H19 | 56.3° | 66.7° |
| H17 | C18 | C19 | H20 | 176.5° | 53.6° |
| H18 | C18 | C19 | H19 | 63.1° | 53.2° |
| H18 | C18 | C19 | H20 | 57.1° | 173.6° |
| H8 | C10 | N2 | H10 | 57.8° | 57.9° |
| H8 | C10 | N2 | H22 | 177.7° | 178.1° |
