A1IKX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | S2 | sing | 1.81Å | 1.77Å | |
| C9 | C6 | sing | 1.54Å | 1.55Å | |
| C9 | N8 | sing | 1.48Å | 1.51Å | |
| O12 | S10 | doub | 1.42Å | 1.45Å | |
| N26 | C25 | doub | 1.31Å | 1.35Å | Aromatic |
| N26 | C27 | sing | 1.34Å | 1.35Å | Aromatic |
| C25 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.53Å | 1.50Å | |
| C6 | C7 | sing | 1.54Å | 1.54Å | |
| C5 | S2 | sing | 1.82Å | 1.77Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| S2 | O4 | doub | 1.42Å | 1.45Å | |
| S2 | O3 | doub | 1.42Å | 1.45Å | |
| N8 | S10 | sing | 1.66Å | 1.71Å | |
| N8 | C7 | sing | 1.48Å | 1.50Å | |
| C28 | C27 | sing | 1.40Å | 1.39Å | Aromatic |
| C28 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| S10 | C13 | sing | 1.76Å | 1.78Å | |
| S10 | O11 | doub | 1.42Å | 1.45Å | |
| C27 | C22 | doub | 1.42Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.37Å | 1.39Å | Aromatic |
| C16 | C19 | sing | 1.48Å | 1.46Å | |
| C16 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.41Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.41Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.36Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C24 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| C28 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | S2 | C5 | 98.8° | 101.9° |
| C1 | S2 | O4 | 107.5° | 108.6° |
| C1 | S2 | O3 | 107.8° | 108.6° |
| S2 | C1 | H1 | 109.5° | 109.5° |
| S2 | C1 | H2 | 109.5° | 109.5° |
| S2 | C1 | H3 | 109.5° | 109.4° |
| C6 | C9 | N8 | 90.1° | 86.1° |
| C9 | C6 | C5 | 113.4° | 113.7° |
| C9 | C6 | C7 | 86.7° | 86.3° |
| C6 | C9 | H6 | 114.1° | 113.8° |
| C6 | C9 | H7 | 114.1° | 113.7° |
| C9 | C6 | H15 | 114.0° | 113.7° |
| C9 | N8 | S10 | 126.1° | 134.4° |
| C9 | N8 | C7 | 89.6° | 91.0° |
| N8 | C9 | H6 | 114.1° | 113.7° |
| N8 | C9 | H7 | 114.1° | 113.8° |
| O12 | S10 | N8 | 110.4° | 106.4° |
| O12 | S10 | C13 | 106.8° | 106.3° |
| O12 | S10 | O11 | 123.2° | 123.2° |
| C25 | N26 | C27 | 118.6° | 121.3° |
| N26 | C25 | C24 | 123.3° | 121.7° |
| N26 | C25 | H19 | 118.4° | 119.1° |
| N26 | C27 | C28 | 120.2° | 120.9° |
| N26 | C27 | C22 | 122.2° | 119.9° |
| C25 | C24 | C23 | 118.1° | 120.0° |
| C25 | C24 | H12 | 121.0° | 120.0° |
| C24 | C25 | H19 | 118.4° | 119.1° |
| C5 | C6 | C7 | 110.7° | 113.8° |
| C6 | C5 | S2 | 106.6° | 109.4° |
| C6 | C5 | H13 | 110.2° | 109.5° |
| C6 | C5 | H14 | 110.2° | 109.5° |
| C5 | C6 | H15 | 114.8° | 113.0° |
| C6 | C7 | N8 | 90.6° | 86.2° |
| C6 | C7 | H4 | 113.9° | 113.8° |
| C6 | C7 | H5 | 114.0° | 113.8° |
| C7 | C6 | H15 | 114.1° | 113.8° |
| C5 | S2 | O4 | 109.0° | 108.6° |
| C5 | S2 | O3 | 107.9° | 108.5° |
| S2 | C5 | H13 | 110.2° | 109.4° |
| S2 | C5 | H14 | 110.2° | 109.4° |
| C17 | C18 | C13 | 119.3° | 120.2° |
| C18 | C17 | C16 | 120.2° | 119.9° |
| C18 | C17 | H16 | 119.9° | 120.1° |
| C17 | C18 | H17 | 120.4° | 119.9° |
| C18 | C13 | S10 | 118.0° | 119.9° |
| C18 | C13 | C14 | 121.9° | 120.2° |
| C13 | C18 | H17 | 120.4° | 119.9° |
| C17 | C16 | C19 | 119.5° | 120.1° |
| C17 | C16 | C15 | 119.5° | 119.7° |
| C16 | C17 | H16 | 119.9° | 120.0° |
| O4 | S2 | O3 | 123.1° | 119.2° |
| S10 | N8 | C7 | 122.9° | 134.6° |
| N8 | S10 | C13 | 103.5° | 107.2° |
| N8 | S10 | O11 | 105.3° | 106.4° |
| N8 | C7 | H4 | 114.0° | 113.8° |
| N8 | C7 | H5 | 114.0° | 113.8° |
| C27 | C28 | C19 | 122.5° | 119.6° |
| C28 | C27 | C22 | 117.7° | 119.2° |
| C27 | C28 | H20 | 118.7° | 120.2° |
| C28 | C19 | C16 | 120.0° | 119.7° |
| C28 | C19 | C20 | 119.1° | 120.7° |
| C19 | C28 | H20 | 118.8° | 120.2° |
| C13 | S10 | O11 | 105.9° | 106.4° |
| S10 | C13 | C14 | 120.1° | 119.9° |
| C27 | C22 | C23 | 117.5° | 118.9° |
| C27 | C22 | C21 | 120.4° | 119.9° |
| C13 | C14 | C15 | 118.1° | 120.1° |
| C13 | C14 | H8 | 120.9° | 119.9° |
| C24 | C23 | C22 | 120.4° | 118.2° |
| C23 | C24 | H12 | 121.0° | 120.0° |
| C24 | C23 | H18 | 119.8° | 120.9° |
| C19 | C16 | C15 | 121.0° | 120.1° |
| C16 | C19 | C20 | 120.9° | 119.7° |
| C16 | C15 | C14 | 121.0° | 119.9° |
| C16 | C15 | H9 | 119.5° | 120.1° |
| C19 | C20 | C21 | 120.0° | 120.7° |
| C19 | C20 | H10 | 120.0° | 119.6° |
| C23 | C22 | C21 | 122.1° | 121.2° |
| C22 | C23 | H18 | 119.8° | 120.9° |
| C22 | C21 | C20 | 120.4° | 119.9° |
| C22 | C21 | H11 | 119.8° | 120.0° |
| C15 | C14 | H8 | 121.0° | 119.9° |
| C14 | C15 | H9 | 119.5° | 120.1° |
| C21 | C20 | H10 | 120.0° | 119.7° |
| C20 | C21 | H11 | 119.8° | 120.0° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C7 | H5 | 109.5° | 113.0° |
| H6 | C9 | H7 | 109.5° | 113.1° |
| H13 | C5 | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | S2 | C5 | C6 | 74.0° | 180.0° |
| C1 | S2 | C5 | O4 | 112.0° | 114.5° |
| C1 | S2 | C5 | O3 | 112.0° | 114.5° |
| C1 | S2 | O4 | O3 | 126.0° | 125.1° |
| S2 | C1 | H1 | H2 | 120.0° | 120.0° |
| S2 | C1 | H1 | H3 | 120.0° | 120.0° |
| S2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C1 | S2 | C5 | H13 | 45.6° | 60.0° |
| C1 | S2 | C5 | H14 | 166.5° | 60.0° |
| C6 | C9 | N8 | H6 | 116.6° | 114.3° |
| C6 | C9 | N8 | H7 | 116.6° | 114.3° |
| C9 | C6 | C5 | C7 | 95.6° | 96.7° |
| C9 | C6 | C5 | H15 | 133.5° | 131.5° |
| C9 | C6 | C7 | H15 | 114.9° | 114.3° |
| C9 | C6 | C5 | S2 | 160.6° | 175.0° |
| C6 | C9 | N8 | S10 | 145.0° | 155.4° |
| C6 | C9 | N8 | C7 | 13.1° | 24.6° |
| C9 | C6 | C7 | H4 | 103.8° | 137.9° |
| C9 | C6 | C7 | H5 | 129.5° | 90.8° |
| C6 | C9 | H6 | H7 | 129.2° | 131.7° |
| C9 | C6 | C5 | H13 | 41.0° | 65.1° |
| C9 | C6 | C5 | H14 | 79.9° | 55.0° |
| C9 | N8 | S10 | O12 | 35.7° | 156.4° |
| N8 | C9 | C6 | C5 | 98.3° | 138.0° |
| C9 | N8 | S10 | C7 | 117.5° | 180.0° |
| C9 | N8 | S10 | C13 | 78.3° | 90.1° |
| C9 | N8 | S10 | O11 | 170.7° | 23.5° |
| C9 | N8 | C7 | H4 | 103.5° | 138.9° |
| C9 | N8 | C7 | H5 | 129.9° | 89.8° |
| N8 | C9 | H6 | H7 | 129.1° | 131.8° |
| N8 | C9 | C6 | H15 | 127.8° | 90.9° |
| O12 | S10 | C13 | C18 | 37.5° | 156.8° |
| O12 | S10 | N8 | C13 | 114.0° | 113.5° |
| O12 | S10 | N8 | O11 | 135.0° | 133.0° |
| O12 | S10 | N8 | C7 | 153.2° | 23.6° |
| O12 | S10 | C13 | O11 | 132.9° | 132.9° |
| O12 | S10 | C13 | C14 | 141.7° | 23.6° |
| N26 | C25 | C24 | H19 | 180.0° | 179.9° |
| C25 | N26 | C27 | C28 | 178.7° | 179.7° |
| C25 | N26 | C27 | C22 | 0.1° | 0.0° |
| N26 | C25 | C24 | C23 | 0.1° | 0.1° |
| N26 | C25 | C24 | H12 | 179.9° | 180.0° |
| C27 | N26 | C25 | C24 | 0.4° | 0.1° |
| N26 | C27 | C28 | C22 | 178.6° | 179.7° |
| N26 | C27 | C28 | C19 | 179.3° | 179.7° |
| N26 | C27 | C22 | C23 | 0.9° | 0.0° |
| N26 | C27 | C22 | C21 | 179.6° | 180.0° |
| C27 | N26 | C25 | H19 | 179.6° | 180.0° |
| N26 | C27 | C28 | H20 | 0.7° | 0.0° |
| C25 | C24 | C23 | H12 | 180.0° | 179.9° |
| C25 | C24 | C23 | C22 | 0.7° | 0.0° |
| C25 | C24 | C23 | H18 | 179.3° | 179.9° |
| C5 | C6 | C7 | H15 | 131.3° | 131.4° |
| C6 | C5 | S2 | H13 | 119.6° | 120.0° |
| C6 | C5 | S2 | H14 | 119.5° | 120.0° |
| C6 | C5 | S2 | O4 | 174.0° | 65.5° |
| C6 | C5 | S2 | O3 | 38.0° | 65.5° |
| C5 | C6 | C7 | N8 | 100.9° | 137.9° |
| C5 | C6 | C7 | H4 | 142.4° | 107.8° |
| C5 | C6 | C7 | H5 | 15.8° | 23.5° |
| C5 | C6 | C9 | H6 | 18.3° | 23.7° |
| C5 | C6 | C9 | H7 | 145.1° | 107.7° |
| C6 | C5 | H13 | H14 | 121.3° | 120.1° |
| C7 | C6 | C5 | S2 | 103.9° | 88.3° |
| C6 | C7 | N8 | S10 | 147.4° | 155.4° |
| C6 | C7 | N8 | H4 | 116.7° | 114.3° |
| C6 | C7 | N8 | H5 | 116.7° | 114.3° |
| C6 | C7 | H4 | H5 | 129.0° | 131.6° |
| C7 | C6 | C9 | H6 | 129.4° | 90.7° |
| C7 | C6 | C9 | H7 | 103.8° | 137.8° |
| C7 | C6 | C5 | H13 | 136.6° | 31.6° |
| C7 | C6 | C5 | H14 | 15.7° | 151.7° |
| C5 | S2 | O4 | O3 | 127.8° | 124.9° |
| C5 | S2 | C1 | H1 | 180.0° | 60.0° |
| C5 | S2 | C1 | H2 | 60.0° | 60.0° |
| C5 | S2 | C1 | H3 | 60.0° | 180.0° |
| S2 | C5 | H13 | H14 | 121.4° | 119.9° |
| S2 | C5 | C6 | H15 | 27.1° | 43.5° |
| C17 | C18 | C13 | H17 | 180.0° | 179.4° |
| C18 | C17 | C16 | H16 | 180.0° | 179.7° |
| C17 | C18 | C13 | S10 | 179.6° | 179.7° |
| C17 | C18 | C13 | C14 | 0.4° | 0.6° |
| C18 | C17 | C16 | C19 | 179.4° | 179.7° |
| C18 | C17 | C16 | C15 | 1.8° | 0.3° |
| C13 | C18 | C17 | C16 | 1.3° | 0.6° |
| C18 | C13 | S10 | N8 | 79.0° | 89.7° |
| C18 | C13 | S10 | C14 | 179.2° | 179.7° |
| C18 | C13 | S10 | O11 | 170.4° | 23.9° |
| C18 | C13 | C14 | C15 | 0.1° | 0.3° |
| C18 | C13 | C14 | H8 | 179.9° | 179.6° |
| C13 | C18 | C17 | H16 | 178.6° | 179.7° |
| C17 | C16 | C19 | C28 | 3.3° | 0.3° |
| C17 | C16 | C19 | C15 | 178.8° | 180.0° |
| C17 | C16 | C19 | C20 | 179.0° | 180.0° |
| C17 | C16 | C15 | C14 | 1.3° | 0.0° |
| C17 | C16 | C15 | H9 | 178.7° | 180.0° |
| C16 | C17 | C18 | H17 | 178.7° | 180.0° |
| O4 | S2 | C1 | H1 | 66.8° | 54.5° |
| O4 | S2 | C1 | H2 | 173.2° | 174.5° |
| O4 | S2 | C1 | H3 | 53.3° | 65.5° |
| O4 | S2 | C5 | H13 | 66.5° | 174.5° |
| O4 | S2 | C5 | H14 | 54.4° | 54.5° |
| O3 | S2 | C1 | H1 | 67.8° | 174.5° |
| O3 | S2 | C1 | H2 | 52.2° | 54.4° |
| O3 | S2 | C1 | H3 | 172.1° | 65.5° |
| O3 | S2 | C5 | H13 | 157.6° | 54.5° |
| O3 | S2 | C5 | H14 | 81.5° | 174.5° |
| N8 | S10 | C13 | O11 | 110.6° | 113.6° |
| N8 | S10 | C13 | C14 | 101.7° | 89.9° |
| S10 | N8 | C7 | H4 | 30.7° | 41.1° |
| S10 | N8 | C7 | H5 | 95.9° | 90.2° |
| S10 | N8 | C9 | H6 | 98.4° | 90.3° |
| S10 | N8 | C9 | H7 | 28.4° | 41.2° |
| C7 | N8 | S10 | C13 | 39.2° | 89.9° |
| C7 | N8 | S10 | O11 | 71.8° | 156.6° |
| N8 | C7 | H4 | H5 | 129.0° | 131.7° |
| C7 | N8 | C9 | H6 | 129.7° | 89.7° |
| C7 | N8 | C9 | H7 | 103.5° | 138.8° |
| N8 | C7 | C6 | H15 | 127.7° | 90.7° |
| C27 | C28 | C19 | H20 | 180.0° | 179.7° |
| C27 | C28 | C19 | C16 | 177.4° | 179.8° |
| C27 | C28 | C19 | C20 | 0.3° | 0.6° |
| C28 | C27 | C22 | C23 | 179.5° | 179.7° |
| C28 | C27 | C22 | C21 | 1.1° | 0.3° |
| C19 | C28 | C27 | C22 | 0.7° | 0.6° |
| C28 | C19 | C16 | C20 | 177.7° | 179.6° |
| C28 | C19 | C16 | C15 | 175.5° | 179.7° |
| C28 | C19 | C20 | C21 | 1.0° | 0.3° |
| C28 | C19 | C20 | H10 | 179.0° | 179.8° |
| S10 | C13 | C14 | C15 | 179.1° | 180.0° |
| S10 | C13 | C14 | H8 | 0.9° | 0.0° |
| S10 | C13 | C18 | H17 | 0.4° | 0.3° |
| O11 | S10 | C13 | C14 | 8.8° | 156.5° |
| C27 | C22 | C23 | C24 | 1.2° | 0.0° |
| C27 | C22 | C23 | C21 | 179.5° | 180.0° |
| C27 | C22 | C21 | C20 | 0.4° | 0.0° |
| C27 | C22 | C21 | H11 | 179.6° | 180.0° |
| C27 | C22 | C23 | H18 | 178.8° | 180.0° |
| C22 | C27 | C28 | H20 | 179.3° | 179.7° |
| C13 | C14 | C15 | C16 | 0.4° | 0.0° |
| C13 | C14 | C15 | H8 | 180.0° | 180.0° |
| C13 | C14 | C15 | H9 | 179.6° | 180.0° |
| C14 | C13 | C18 | H17 | 179.6° | 180.0° |
| C24 | C23 | C22 | H18 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 179.4° | 180.0° |
| C23 | C24 | C25 | H19 | 179.9° | 180.0° |
| C19 | C16 | C15 | C14 | 179.9° | 180.0° |
| C16 | C19 | C20 | C21 | 176.7° | 180.0° |
| C19 | C16 | C15 | H9 | 0.1° | 0.0° |
| C16 | C19 | C20 | H10 | 3.3° | 0.1° |
| C19 | C16 | C17 | H16 | 0.6° | 0.0° |
| C16 | C19 | C28 | H20 | 2.5° | 0.1° |
| C15 | C16 | C19 | C20 | 2.2° | 0.0° |
| C16 | C15 | C14 | H9 | 180.0° | 180.0° |
| C16 | C15 | C14 | H8 | 179.6° | 179.9° |
| C15 | C16 | C17 | H16 | 178.2° | 180.0° |
| C19 | C20 | C21 | C22 | 0.7° | 0.1° |
| C19 | C20 | C21 | H10 | 180.0° | 179.9° |
| C19 | C20 | C21 | H11 | 179.3° | 180.0° |
| C20 | C19 | C28 | H20 | 179.7° | 179.7° |
| C23 | C22 | C21 | C20 | 179.8° | 180.0° |
| C23 | C22 | C21 | H11 | 0.2° | 0.0° |
| C22 | C23 | C24 | H12 | 179.3° | 179.9° |
| C22 | C21 | C20 | H11 | 180.0° | 179.9° |
| C22 | C21 | C20 | H10 | 179.3° | 180.0° |
| C21 | C22 | C23 | H18 | 0.6° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C7 | C6 | H15 | 11.1° | 23.6° |
| H5 | C7 | C6 | H15 | 115.6° | 154.9° |
| H6 | C9 | C6 | H15 | 115.6° | 154.9° |
| H7 | C9 | C6 | H15 | 11.2° | 23.4° |
| H8 | C14 | C15 | H9 | 0.4° | 0.0° |
| H10 | C20 | C21 | H11 | 0.7° | 0.1° |
| H12 | C24 | C23 | H18 | 0.7° | 0.0° |
| H12 | C24 | C25 | H19 | 0.1° | 0.1° |
| H13 | C5 | C6 | H15 | 92.5° | 163.4° |
| H14 | C5 | C6 | H15 | 146.7° | 76.5° |
| H16 | C17 | C18 | H17 | 1.3° | 0.3° |
