K52
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O25 | S24 | doub | 1.42Å | 1.42Å | |
| C30 | C28 | sing | 1.51Å | 1.51Å | |
| N27 | C28 | sing | 1.35Å | 1.35Å | |
| N27 | S24 | sing | 1.66Å | 1.65Å | |
| C8 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | O29 | doub | 1.21Å | 1.22Å | |
| S24 | C9 | sing | 1.76Å | 1.76Å | |
| S24 | O26 | doub | 1.42Å | 1.43Å | |
| C4 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| O11 | C10 | doub | 1.22Å | 1.23Å | |
| C17 | N13 | sing | 1.47Å | 1.47Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | N6 | sing | 1.47Å | 1.47Å | |
| C2 | C5 | sing | 1.53Å | 1.53Å | |
| C10 | N6 | sing | 1.35Å | 1.35Å | |
| C10 | C12 | sing | 1.47Å | 1.47Å | |
| N13 | C12 | sing | 1.37Å | 1.37Å | Aromatic |
| N13 | N14 | sing | 1.28Å | 1.28Å | Aromatic |
| C12 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| N14 | C15 | doub | 1.32Å | 1.32Å | Aromatic |
| C16 | C15 | sing | 1.41Å | 1.41Å | Aromatic |
| C15 | C18 | sing | 1.48Å | 1.48Å | |
| C18 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| N6 | H15 | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| N27 | H19 | sing | 0.97Å | 1.00Å | |
| C30 | H20 | sing | 1.09Å | 1.10Å | |
| C30 | H21 | sing | 1.09Å | 1.10Å | |
| C30 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O25 | S24 | N27 | 106.5° | 106.4° |
| O25 | S24 | C9 | 107.6° | 106.4° |
| O25 | S24 | O26 | 123.4° | 123.1° |
| C30 | C28 | N27 | 118.4° | 120.0° |
| C30 | C28 | O29 | 120.2° | 120.0° |
| C28 | C30 | H20 | 109.5° | 109.5° |
| C28 | C30 | H21 | 109.5° | 109.5° |
| C28 | C30 | H22 | 109.4° | 109.5° |
| C28 | N27 | S24 | 122.2° | 120.0° |
| N27 | C28 | O29 | 121.4° | 120.0° |
| C28 | N27 | H19 | 118.9° | 120.0° |
| N27 | S24 | C9 | 105.5° | 107.2° |
| N27 | S24 | O26 | 107.6° | 106.4° |
| S24 | N27 | H19 | 118.9° | 120.0° |
| C4 | C8 | C9 | 120.2° | 120.0° |
| C8 | C4 | C1 | 119.7° | 120.0° |
| C8 | C4 | H1 | 120.2° | 120.0° |
| C4 | C8 | H6 | 119.9° | 120.0° |
| C8 | C9 | S24 | 120.5° | 120.0° |
| C8 | C9 | C7 | 120.1° | 120.0° |
| C9 | C8 | H6 | 119.9° | 120.0° |
| C9 | S24 | O26 | 105.1° | 106.4° |
| S24 | C9 | C7 | 119.3° | 120.0° |
| C4 | C1 | C2 | 120.6° | 120.0° |
| C4 | C1 | C3 | 119.7° | 120.0° |
| C1 | C4 | H1 | 120.1° | 120.0° |
| C9 | C7 | C3 | 119.8° | 120.0° |
| C9 | C7 | H5 | 120.1° | 120.0° |
| O11 | C10 | N6 | 120.5° | 120.0° |
| O11 | C10 | C12 | 120.3° | 120.0° |
| C17 | N13 | C12 | 125.9° | 125.0° |
| C17 | N13 | N14 | 124.6° | 125.1° |
| N13 | C17 | H7 | 109.5° | 109.5° |
| N13 | C17 | H8 | 109.5° | 109.4° |
| N13 | C17 | H9 | 109.5° | 109.5° |
| C2 | C1 | C3 | 119.6° | 120.0° |
| C1 | C2 | N6 | 104.8° | 109.4° |
| C1 | C2 | C5 | 109.2° | 109.5° |
| C1 | C2 | H13 | 110.4° | 109.5° |
| C1 | C3 | C7 | 120.6° | 120.0° |
| C1 | C3 | H14 | 119.7° | 120.0° |
| C3 | C7 | H5 | 120.1° | 120.0° |
| C7 | C3 | H14 | 119.7° | 120.0° |
| N6 | C2 | C5 | 111.2° | 109.4° |
| C2 | N6 | C10 | 120.1° | 120.0° |
| N6 | C2 | H13 | 111.0° | 109.5° |
| C2 | N6 | H15 | 120.0° | 120.0° |
| C2 | C5 | H2 | 109.5° | 109.5° |
| C2 | C5 | H3 | 109.5° | 109.4° |
| C2 | C5 | H4 | 109.5° | 109.5° |
| C5 | C2 | H13 | 110.1° | 109.5° |
| N6 | C10 | C12 | 119.2° | 120.0° |
| C10 | N6 | H15 | 119.9° | 120.0° |
| C10 | C12 | N13 | 128.0° | 126.8° |
| C10 | C12 | C16 | 125.1° | 126.8° |
| C12 | N13 | N14 | 109.5° | 109.9° |
| N13 | C12 | C16 | 106.5° | 106.4° |
| N13 | N14 | C15 | 111.3° | 110.8° |
| C12 | C16 | C15 | 105.3° | 105.3° |
| C12 | C16 | H16 | 127.4° | 127.3° |
| N14 | C15 | C16 | 107.4° | 107.6° |
| N14 | C15 | C18 | 126.3° | 126.2° |
| C16 | C15 | C18 | 126.3° | 126.2° |
| C15 | C16 | H16 | 127.4° | 127.4° |
| C15 | C18 | C19 | 120.3° | 120.1° |
| C15 | C18 | C23 | 120.0° | 120.1° |
| C19 | C18 | C23 | 119.6° | 119.8° |
| C18 | C19 | C20 | 119.5° | 119.9° |
| C18 | C19 | H17 | 120.2° | 120.1° |
| C18 | C23 | C22 | 120.4° | 119.8° |
| C18 | C23 | H18 | 119.8° | 120.1° |
| C19 | C20 | C21 | 120.7° | 120.1° |
| C19 | C20 | H10 | 119.7° | 120.0° |
| C20 | C19 | H17 | 120.3° | 120.0° |
| C23 | C22 | C21 | 119.8° | 120.2° |
| C23 | C22 | H12 | 120.1° | 119.9° |
| C22 | C23 | H18 | 119.8° | 120.1° |
| C20 | C21 | C22 | 120.0° | 120.2° |
| C21 | C20 | H10 | 119.6° | 119.9° |
| C20 | C21 | H11 | 120.0° | 119.9° |
| C22 | C21 | H11 | 120.0° | 119.9° |
| C21 | C22 | H12 | 120.1° | 119.9° |
| H2 | C5 | H3 | 109.4° | 109.4° |
| H2 | C5 | H4 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H7 | C17 | H8 | 109.4° | 109.4° |
| H7 | C17 | H9 | 109.5° | 109.5° |
| H8 | C17 | H9 | 109.4° | 109.5° |
| H20 | C30 | H21 | 109.4° | 109.4° |
| H20 | C30 | H22 | 109.5° | 109.5° |
| H21 | C30 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O25 | S24 | N27 | C28 | 178.4° | 48.5° |
| O25 | S24 | N27 | C9 | 114.1° | 113.5° |
| O25 | S24 | N27 | O26 | 134.1° | 132.9° |
| O25 | S24 | C9 | C8 | 72.7° | 156.5° |
| O25 | S24 | C9 | O26 | 133.0° | 132.9° |
| O25 | S24 | C9 | C7 | 109.5° | 23.0° |
| O25 | S24 | N27 | H19 | 1.6° | 131.4° |
| C30 | C28 | N27 | O29 | 179.3° | 179.9° |
| C30 | C28 | N27 | S24 | 179.2° | 180.0° |
| C30 | C28 | N27 | H19 | 0.8° | 0.1° |
| C28 | C30 | H20 | H21 | 120.0° | 120.0° |
| C28 | C30 | H20 | H22 | 120.0° | 120.1° |
| C28 | C30 | H21 | H22 | 120.0° | 120.1° |
| C28 | N27 | S24 | H19 | 180.0° | 179.9° |
| C28 | N27 | S24 | C9 | 67.5° | 65.0° |
| C28 | N27 | S24 | O26 | 44.3° | 178.6° |
| N27 | C28 | C30 | H20 | 179.4° | 180.0° |
| N27 | C28 | C30 | H21 | 60.7° | 60.1° |
| N27 | C28 | C30 | H22 | 59.4° | 59.9° |
| N27 | S24 | C9 | C8 | 40.7° | 90.0° |
| S24 | N27 | C28 | O29 | 1.5° | 0.1° |
| N27 | S24 | C9 | O26 | 113.6° | 113.5° |
| N27 | S24 | C9 | C7 | 137.1° | 90.6° |
| C4 | C8 | C9 | H6 | 180.0° | 179.9° |
| C4 | C8 | C9 | S24 | 179.3° | 180.0° |
| C8 | C4 | C1 | H1 | 180.0° | 179.7° |
| C4 | C8 | C9 | C7 | 1.5° | 0.5° |
| C8 | C4 | C1 | C2 | 177.6° | 179.7° |
| C8 | C4 | C1 | C3 | 2.3° | 0.3° |
| C8 | C9 | S24 | C7 | 177.8° | 179.5° |
| C8 | C9 | S24 | O26 | 154.3° | 23.6° |
| C9 | C8 | C4 | C1 | 2.0° | 0.0° |
| C8 | C9 | C7 | C3 | 1.2° | 0.8° |
| C9 | C8 | C4 | H1 | 178.0° | 179.8° |
| C8 | C9 | C7 | H5 | 178.8° | 179.7° |
| O29 | C28 | N27 | H19 | 178.5° | 180.0° |
| O29 | C28 | C30 | H20 | 0.0° | 0.1° |
| O29 | C28 | C30 | H21 | 120.0° | 120.0° |
| O29 | C28 | C30 | H22 | 120.0° | 120.0° |
| S24 | C9 | C7 | C3 | 179.1° | 179.8° |
| S24 | C9 | C7 | H5 | 1.0° | 0.2° |
| S24 | C9 | C8 | H6 | 0.7° | 0.0° |
| C9 | S24 | N27 | H19 | 112.5° | 115.0° |
| O26 | S24 | C9 | C7 | 23.5° | 155.9° |
| O26 | S24 | N27 | H19 | 135.7° | 1.5° |
| C4 | C1 | C2 | C3 | 175.3° | 180.0° |
| C4 | C1 | C3 | C7 | 2.1° | 0.1° |
| C4 | C1 | C2 | N6 | 138.9° | 140.0° |
| C4 | C1 | C2 | C5 | 101.8° | 100.0° |
| C1 | C4 | C8 | H6 | 178.0° | 180.0° |
| C4 | C1 | C2 | H13 | 19.3° | 20.0° |
| C4 | C1 | C3 | H14 | 177.9° | 179.4° |
| C9 | C7 | C3 | C1 | 1.5° | 0.5° |
| C9 | C7 | C3 | H5 | 180.0° | 179.6° |
| C7 | C9 | C8 | H6 | 178.5° | 179.4° |
| C9 | C7 | C3 | H14 | 178.4° | 180.0° |
| O11 | C10 | N6 | C2 | 3.5° | 4.6° |
| O11 | C10 | N6 | C12 | 178.0° | 180.0° |
| O11 | C10 | C12 | N13 | 26.3° | 5.4° |
| O11 | C10 | C12 | C16 | 145.8° | 174.8° |
| O11 | C10 | N6 | H15 | 176.5° | 175.4° |
| C17 | N13 | C12 | C10 | 3.7° | 0.0° |
| C17 | N13 | C12 | N14 | 179.8° | 179.8° |
| C17 | N13 | C12 | C16 | 177.1° | 179.8° |
| C17 | N13 | N14 | C15 | 177.5° | 180.0° |
| N13 | C17 | H7 | H8 | 120.0° | 120.0° |
| N13 | C17 | H7 | H9 | 120.0° | 120.0° |
| N13 | C17 | H8 | H9 | 120.0° | 120.0° |
| C2 | C1 | C3 | C7 | 177.4° | 180.0° |
| C1 | C2 | N6 | C5 | 117.9° | 120.0° |
| C1 | C2 | N6 | H13 | 119.1° | 120.1° |
| C1 | C2 | C5 | H13 | 121.3° | 120.1° |
| C1 | C2 | N6 | C10 | 77.7° | 155.0° |
| C2 | C1 | C4 | H1 | 2.4° | 0.0° |
| C1 | C2 | C5 | H2 | 180.0° | 180.0° |
| C1 | C2 | C5 | H3 | 60.0° | 60.0° |
| C1 | C2 | C5 | H4 | 60.0° | 60.0° |
| C2 | C1 | C3 | H14 | 2.6° | 0.5° |
| C1 | C2 | N6 | H15 | 102.3° | 25.0° |
| C1 | C3 | C7 | H14 | 180.0° | 179.5° |
| C3 | C1 | C2 | N6 | 36.4° | 40.0° |
| C3 | C1 | C2 | C5 | 82.9° | 79.9° |
| C3 | C1 | C4 | H1 | 177.7° | 179.9° |
| C1 | C3 | C7 | H5 | 178.5° | 180.0° |
| C3 | C1 | C2 | H13 | 155.9° | 160.0° |
| N6 | C2 | C5 | H13 | 123.5° | 120.0° |
| C2 | N6 | C10 | H15 | 180.0° | 180.0° |
| C2 | N6 | C10 | C12 | 174.4° | 175.3° |
| N6 | C2 | C5 | H2 | 64.8° | 60.0° |
| N6 | C2 | C5 | H3 | 175.2° | 180.0° |
| N6 | C2 | C5 | H4 | 55.2° | 60.0° |
| C5 | C2 | N6 | C10 | 164.4° | 85.0° |
| C2 | C5 | H2 | H3 | 120.0° | 120.0° |
| C2 | C5 | H2 | H4 | 120.0° | 120.0° |
| C2 | C5 | H3 | H4 | 120.0° | 120.0° |
| C5 | C2 | N6 | H15 | 15.6° | 95.0° |
| N6 | C10 | C12 | N13 | 155.7° | 174.6° |
| N6 | C10 | C12 | C16 | 32.1° | 5.2° |
| C10 | N6 | C2 | H13 | 41.4° | 35.0° |
| C10 | C12 | N13 | C16 | 173.3° | 179.8° |
| C10 | C12 | N13 | N14 | 176.1° | 179.8° |
| C10 | C12 | C16 | C15 | 175.7° | 180.0° |
| C12 | C10 | N6 | H15 | 5.6° | 4.6° |
| C10 | C12 | C16 | H16 | 4.3° | 0.1° |
| C12 | N13 | N14 | C15 | 2.3° | 0.2° |
| N13 | C12 | C16 | C15 | 2.1° | 0.2° |
| C12 | N13 | C17 | H7 | 179.8° | 86.1° |
| C12 | N13 | C17 | H8 | 59.8° | 154.0° |
| C12 | N13 | C17 | H9 | 60.2° | 34.0° |
| N13 | C12 | C16 | H16 | 177.9° | 179.9° |
| N14 | N13 | C12 | C16 | 2.8° | 0.0° |
| N13 | N14 | C15 | C16 | 0.9° | 0.3° |
| N13 | N14 | C15 | C18 | 178.6° | 180.0° |
| N14 | N13 | C17 | H7 | 0.0° | 94.1° |
| N14 | N13 | C17 | H8 | 120.0° | 25.8° |
| N14 | N13 | C17 | H9 | 120.0° | 145.8° |
| C12 | C16 | C15 | N14 | 0.9° | 0.3° |
| C12 | C16 | C15 | H16 | 180.0° | 179.9° |
| C12 | C16 | C15 | C18 | 176.9° | 180.0° |
| N14 | C15 | C16 | C18 | 177.7° | 179.7° |
| N14 | C15 | C18 | C19 | 5.0° | 0.1° |
| N14 | C15 | C18 | C23 | 172.3° | 179.4° |
| N14 | C15 | C16 | H16 | 179.2° | 179.8° |
| C16 | C15 | C18 | C19 | 177.7° | 179.7° |
| C16 | C15 | C18 | C23 | 5.0° | 0.3° |
| C15 | C18 | C19 | C23 | 177.3° | 179.5° |
| C15 | C18 | C19 | C20 | 179.4° | 180.0° |
| C15 | C18 | C23 | C22 | 180.0° | 179.7° |
| C18 | C15 | C16 | H16 | 3.1° | 0.1° |
| C15 | C18 | C19 | H17 | 0.6° | 0.5° |
| C15 | C18 | C23 | H18 | 0.0° | 0.5° |
| C18 | C19 | C20 | H17 | 180.0° | 179.5° |
| C19 | C18 | C23 | C22 | 2.6° | 0.8° |
| C18 | C19 | C20 | C21 | 0.7° | 0.1° |
| C18 | C19 | C20 | H10 | 179.3° | 179.7° |
| C19 | C18 | C23 | H18 | 177.4° | 180.0° |
| C23 | C18 | C19 | C20 | 2.1° | 0.5° |
| C18 | C23 | C22 | H18 | 180.0° | 179.2° |
| C18 | C23 | C22 | C21 | 1.7° | 0.6° |
| C18 | C23 | C22 | H12 | 178.3° | 179.5° |
| C23 | C18 | C19 | H17 | 177.9° | 180.0° |
| C19 | C20 | C21 | H10 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 0.2° | 0.3° |
| C19 | C20 | C21 | H11 | 179.7° | 179.7° |
| C23 | C22 | C21 | C20 | 0.3° | 0.0° |
| C23 | C22 | C21 | H12 | 180.0° | 179.9° |
| C23 | C22 | C21 | H11 | 179.7° | 179.9° |
| C20 | C21 | C22 | H11 | 180.0° | 180.0° |
| C20 | C21 | C22 | H12 | 179.7° | 179.9° |
| C21 | C20 | C19 | H17 | 179.3° | 179.5° |
| C22 | C21 | C20 | H10 | 179.8° | 180.0° |
| C21 | C22 | C23 | H18 | 178.3° | 179.8° |
| H1 | C4 | C8 | H6 | 2.0° | 0.3° |
| H2 | C5 | H3 | H4 | 120.0° | 120.0° |
| H2 | C5 | C2 | H13 | 58.7° | 59.9° |
| H3 | C5 | C2 | H13 | 61.3° | 60.0° |
| H4 | C5 | C2 | H13 | 178.7° | 179.9° |
| H5 | C7 | C3 | H14 | 1.5° | 0.5° |
| H7 | C17 | H8 | H9 | 120.0° | 120.0° |
| H10 | C20 | C21 | H11 | 0.2° | 0.1° |
| H10 | C20 | C19 | H17 | 0.7° | 0.2° |
| H11 | C21 | C22 | H12 | 0.3° | 0.0° |
| H12 | C22 | C23 | H18 | 1.7° | 0.3° |
| H13 | C2 | N6 | H15 | 138.6° | 145.1° |
| H20 | C30 | H21 | H22 | 120.0° | 119.9° |
