KAQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | S28 | sing | 1.81Å | 1.81Å | |
| S28 | C19 | sing | 1.81Å | 1.82Å | |
| C19 | C17 | sing | 1.55Å | 1.51Å | |
| C19 | C16 | sing | 1.55Å | 1.51Å | |
| C17 | N25 | sing | 1.48Å | 1.46Å | |
| C16 | C18 | sing | 1.54Å | 1.51Å | |
| C18 | N25 | sing | 1.47Å | 1.45Å | |
| C18 | C15 | sing | 1.51Å | 1.50Å | |
| C15 | N26 | sing | 1.35Å | 1.37Å | |
| C15 | O27 | doub | 1.21Å | 1.22Å | |
| N26 | C22 | sing | 1.47Å | 1.45Å | |
| C9 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C22 | sing | 1.53Å | 1.52Å | |
| C2 | N24 | sing | 1.47Å | 1.45Å | |
| C7 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C5 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
| C21 | C14 | sing | 1.51Å | 1.50Å | |
| C14 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.48Å | 1.46Å | |
| C13 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | C1 | sing | 1.43Å | 1.42Å | |
| C11 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C1 | N23 | trip | 1.14Å | 1.16Å | |
| C10 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| N25 | H17 | sing | 1.01Å | 1.00Å | |
| N26 | H19 | sing | 0.97Å | 1.00Å | |
| C4 | H20 | sing | 1.08Å | 1.08Å | |
| C5 | H21 | sing | 1.08Å | 1.08Å | |
| C6 | H22 | sing | 1.08Å | 1.08Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| N24 | H26 | sing | 1.01Å | 1.00Å | |
| N24 | H27 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | S28 | C19 | 100.2° | 103.0° |
| S28 | C20 | H11 | 109.5° | 109.5° |
| S28 | C20 | H12 | 109.5° | 109.4° |
| S28 | C20 | H13 | 109.5° | 109.5° |
| S28 | C19 | C17 | 108.9° | 111.0° |
| S28 | C19 | C16 | 110.0° | 111.0° |
| S28 | C19 | H10 | 108.6° | 110.9° |
| C17 | C19 | C16 | 104.1° | 101.6° |
| C19 | C17 | N25 | 109.0° | 104.8° |
| C17 | C19 | H10 | 112.6° | 111.0° |
| C19 | C17 | H23 | 109.6° | 110.4° |
| C19 | C17 | H24 | 109.6° | 110.4° |
| C19 | C16 | C18 | 103.9° | 103.0° |
| C19 | C16 | H8 | 110.8° | 110.7° |
| C19 | C16 | H9 | 110.8° | 110.9° |
| C16 | C19 | H10 | 112.6° | 111.0° |
| C17 | N25 | C18 | 103.6° | 108.5° |
| C17 | N25 | H17 | 110.9° | 111.0° |
| N25 | C17 | H23 | 109.6° | 110.4° |
| N25 | C17 | H24 | 109.6° | 110.4° |
| C16 | C18 | N25 | 105.3° | 107.2° |
| C16 | C18 | C15 | 111.2° | 109.9° |
| C18 | C16 | H8 | 110.9° | 110.6° |
| C18 | C16 | H9 | 110.8° | 110.7° |
| C16 | C18 | H25 | 110.2° | 109.9° |
| N25 | C18 | C15 | 108.5° | 109.9° |
| C18 | N25 | H17 | 110.9° | 111.0° |
| N25 | C18 | H25 | 111.1° | 109.9° |
| C18 | C15 | N26 | 109.9° | 120.0° |
| C18 | C15 | O27 | 124.7° | 120.0° |
| C15 | C18 | H25 | 110.4° | 110.1° |
| N26 | C15 | O27 | 125.4° | 120.0° |
| C15 | N26 | C22 | 122.2° | 120.0° |
| C15 | N26 | H19 | 118.9° | 120.0° |
| N26 | C22 | C2 | 107.6° | 109.5° |
| N26 | C22 | C21 | 108.6° | 109.4° |
| N26 | C22 | H16 | 110.0° | 109.4° |
| C22 | N26 | H19 | 118.9° | 120.0° |
| C7 | C9 | C14 | 120.7° | 120.1° |
| C9 | C7 | C13 | 120.5° | 119.9° |
| C9 | C7 | H4 | 119.7° | 120.0° |
| C7 | C9 | H6 | 119.7° | 119.9° |
| C9 | C14 | C21 | 120.2° | 119.8° |
| C9 | C14 | C10 | 119.5° | 120.3° |
| C14 | C9 | H6 | 119.6° | 120.0° |
| C22 | C2 | N24 | 113.2° | 109.5° |
| C2 | C22 | C21 | 112.8° | 109.5° |
| C22 | C2 | H1 | 108.5° | 109.5° |
| C22 | C2 | H2 | 108.5° | 109.5° |
| C2 | C22 | H16 | 109.0° | 109.5° |
| N24 | C2 | H1 | 108.5° | 109.5° |
| N24 | C2 | H2 | 108.5° | 109.4° |
| C2 | N24 | H26 | 109.5° | 111.0° |
| C2 | N24 | H27 | 109.5° | 111.0° |
| C7 | C13 | C12 | 120.9° | 120.1° |
| C7 | C13 | C8 | 118.1° | 119.7° |
| C13 | C7 | H4 | 119.7° | 120.1° |
| C22 | C21 | C14 | 111.2° | 109.5° |
| C22 | C21 | H14 | 109.0° | 109.4° |
| C22 | C21 | H15 | 109.0° | 109.5° |
| C21 | C22 | H16 | 108.9° | 109.5° |
| C3 | C5 | C12 | 121.2° | 120.0° |
| C5 | C3 | C11 | 119.4° | 119.9° |
| C5 | C3 | H3 | 120.3° | 120.0° |
| C3 | C5 | H21 | 119.4° | 120.0° |
| C5 | C12 | C13 | 121.4° | 120.0° |
| C5 | C12 | C6 | 118.3° | 120.1° |
| C12 | C5 | H21 | 119.4° | 120.0° |
| C3 | C11 | C1 | 120.4° | 120.0° |
| C3 | C11 | C4 | 120.4° | 120.0° |
| C11 | C3 | H3 | 120.3° | 120.1° |
| C21 | C14 | C10 | 120.4° | 119.9° |
| C14 | C21 | H14 | 109.0° | 109.5° |
| C14 | C21 | H15 | 109.0° | 109.5° |
| C14 | C10 | C8 | 119.3° | 120.1° |
| C14 | C10 | H7 | 120.4° | 119.9° |
| C12 | C13 | C8 | 121.0° | 120.1° |
| C13 | C12 | C6 | 120.4° | 120.0° |
| C13 | C8 | C10 | 122.0° | 119.9° |
| C13 | C8 | H5 | 119.0° | 120.0° |
| C12 | C6 | C4 | 121.3° | 120.0° |
| C12 | C6 | H22 | 119.4° | 119.9° |
| C1 | C11 | C4 | 119.2° | 120.0° |
| C11 | C1 | N23 | 178.3° | 180.0° |
| C11 | C4 | C6 | 119.5° | 119.9° |
| C11 | C4 | H20 | 120.2° | 120.1° |
| C10 | C8 | H5 | 119.0° | 120.0° |
| C8 | C10 | H7 | 120.4° | 120.0° |
| C6 | C4 | H20 | 120.3° | 120.0° |
| C4 | C6 | H22 | 119.4° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H8 | C16 | H9 | 109.5° | 110.7° |
| H11 | C20 | H12 | 109.5° | 109.5° |
| H11 | C20 | H13 | 109.4° | 109.5° |
| H12 | C20 | H13 | 109.4° | 109.5° |
| H14 | C21 | H15 | 109.5° | 109.4° |
| H23 | C17 | H24 | 109.5° | 110.4° |
| H26 | N24 | H27 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | S28 | C19 | C17 | 78.5° | 66.4° |
| C20 | S28 | C19 | C16 | 167.9° | 178.7° |
| C20 | S28 | C19 | H10 | 44.3° | 57.4° |
| S28 | C20 | H11 | H12 | 120.0° | 120.0° |
| S28 | C20 | H11 | H13 | 120.0° | 120.0° |
| S28 | C20 | H12 | H13 | 120.0° | 120.0° |
| S28 | C19 | C17 | C16 | 117.3° | 118.1° |
| S28 | C19 | C17 | H10 | 120.4° | 123.8° |
| S28 | C19 | C16 | H10 | 121.3° | 123.9° |
| S28 | C19 | C17 | N25 | 112.5° | 155.2° |
| S28 | C19 | C16 | C18 | 134.2° | 153.8° |
| S28 | C19 | C16 | H8 | 106.7° | 87.9° |
| S28 | C19 | C16 | H9 | 15.1° | 35.3° |
| C19 | S28 | C20 | H11 | 180.0° | 180.0° |
| C19 | S28 | C20 | H12 | 60.0° | 60.0° |
| C19 | S28 | C20 | H13 | 60.0° | 60.0° |
| S28 | C19 | C17 | H23 | 7.4° | 36.3° |
| S28 | C19 | C17 | H24 | 127.6° | 86.0° |
| C17 | C19 | C16 | H10 | 122.2° | 118.1° |
| C19 | C17 | N25 | H23 | 119.9° | 118.9° |
| C19 | C17 | N25 | H24 | 119.9° | 118.8° |
| C17 | C19 | C16 | C18 | 17.7° | 35.7° |
| C19 | C17 | N25 | C18 | 26.4° | 24.1° |
| C17 | C19 | C16 | H8 | 136.8° | 154.0° |
| C17 | C19 | C16 | H9 | 101.4° | 82.8° |
| C19 | C17 | N25 | H17 | 92.6° | 146.4° |
| C19 | C17 | H23 | H24 | 120.2° | 122.3° |
| C16 | C19 | C17 | N25 | 4.9° | 37.1° |
| C19 | C16 | C18 | H8 | 119.1° | 118.3° |
| C19 | C16 | C18 | H9 | 119.1° | 118.6° |
| C19 | C16 | C18 | N25 | 34.7° | 22.3° |
| C19 | C16 | C18 | C15 | 152.0° | 141.7° |
| C19 | C16 | H8 | H9 | 122.6° | 123.4° |
| C16 | C19 | C17 | H23 | 124.8° | 81.7° |
| C16 | C19 | C17 | H24 | 115.1° | 155.9° |
| C19 | C16 | C18 | H25 | 85.2° | 97.1° |
| C17 | N25 | C18 | C16 | 37.6° | 1.0° |
| C17 | N25 | C18 | H17 | 119.1° | 122.3° |
| C17 | N25 | C18 | C15 | 156.7° | 118.4° |
| N25 | C17 | C19 | H10 | 127.1° | 81.0° |
| N25 | C17 | H23 | H24 | 120.3° | 122.3° |
| C17 | N25 | C18 | H25 | 81.7° | 120.4° |
| C16 | C18 | N25 | C15 | 119.1° | 119.4° |
| C16 | C18 | N25 | H25 | 119.3° | 119.4° |
| C16 | C18 | C15 | H25 | 122.7° | 121.2° |
| C16 | C18 | C15 | N26 | 82.0° | 80.1° |
| C16 | C18 | C15 | O27 | 97.0° | 100.0° |
| C18 | C16 | H8 | H9 | 122.6° | 123.1° |
| C18 | C16 | C19 | H10 | 104.5° | 82.4° |
| C16 | C18 | N25 | H17 | 81.5° | 123.2° |
| N25 | C18 | C15 | H25 | 122.0° | 121.1° |
| N25 | C18 | C15 | N26 | 162.7° | 162.2° |
| N25 | C18 | C15 | O27 | 18.3° | 17.8° |
| N25 | C18 | C16 | H8 | 153.8° | 140.6° |
| N25 | C18 | C16 | H9 | 84.4° | 96.3° |
| C18 | N25 | C17 | H23 | 146.3° | 94.8° |
| C18 | N25 | C17 | H24 | 93.5° | 142.9° |
| C18 | C15 | N26 | O27 | 179.0° | 180.0° |
| C18 | C15 | N26 | C22 | 176.7° | 180.0° |
| C15 | C18 | C16 | H8 | 88.9° | 100.0° |
| C15 | C18 | C16 | H9 | 32.9° | 23.1° |
| C15 | C18 | N25 | H17 | 37.6° | 3.9° |
| C18 | C15 | N26 | H19 | 3.3° | 0.0° |
| C15 | N26 | C22 | H19 | 180.0° | 180.0° |
| C15 | N26 | C22 | C2 | 112.5° | 85.0° |
| C15 | N26 | C22 | C21 | 125.2° | 155.0° |
| C15 | N26 | C22 | H16 | 6.1° | 35.0° |
| N26 | C15 | C18 | H25 | 40.7° | 41.1° |
| O27 | C15 | N26 | C22 | 4.3° | 0.0° |
| O27 | C15 | N26 | H19 | 175.7° | 180.0° |
| O27 | C15 | C18 | H25 | 140.3° | 138.9° |
| N26 | C22 | C2 | C21 | 119.7° | 120.0° |
| N26 | C22 | C2 | H16 | 119.2° | 120.0° |
| N26 | C22 | C2 | N24 | 176.2° | 55.0° |
| N26 | C22 | C21 | H16 | 119.7° | 119.9° |
| N26 | C22 | C21 | C14 | 54.3° | 65.0° |
| N26 | C22 | C2 | H1 | 55.7° | 175.0° |
| N26 | C22 | C2 | H2 | 63.2° | 65.0° |
| N26 | C22 | C21 | H14 | 65.9° | 175.0° |
| N26 | C22 | C21 | H15 | 174.6° | 55.0° |
| C7 | C9 | C14 | H6 | 180.0° | 180.0° |
| C9 | C7 | C13 | H4 | 180.0° | 179.6° |
| C7 | C9 | C14 | C21 | 180.0° | 180.0° |
| C7 | C9 | C14 | C10 | 0.8° | 0.0° |
| C9 | C7 | C13 | C12 | 179.7° | 179.7° |
| C9 | C7 | C13 | C8 | 0.5° | 0.3° |
| C14 | C9 | C7 | C13 | 0.2° | 0.1° |
| C9 | C14 | C21 | C22 | 93.1° | 90.0° |
| C9 | C14 | C21 | C10 | 179.2° | 180.0° |
| C9 | C14 | C10 | C8 | 0.6° | 0.3° |
| C14 | C9 | C7 | H4 | 179.8° | 179.7° |
| C9 | C14 | C10 | H7 | 179.4° | 179.7° |
| C9 | C14 | C21 | H14 | 27.2° | 150.0° |
| C9 | C14 | C21 | H15 | 146.7° | 30.0° |
| C22 | C2 | N24 | H1 | 120.5° | 120.0° |
| C22 | C2 | N24 | H2 | 120.6° | 120.0° |
| C2 | C22 | C21 | H16 | 121.1° | 120.1° |
| C2 | C22 | C21 | C14 | 173.5° | 175.0° |
| C22 | C2 | H1 | H2 | 118.3° | 120.0° |
| C2 | C22 | C21 | H14 | 53.2° | 54.9° |
| C2 | C22 | C21 | H15 | 66.2° | 65.0° |
| C2 | C22 | N26 | H19 | 67.5° | 95.0° |
| C22 | C2 | N24 | H26 | 180.0° | 56.0° |
| C22 | C2 | N24 | H27 | 60.0° | 180.0° |
| N24 | C2 | C22 | C21 | 56.5° | 175.0° |
| N24 | C2 | H1 | H2 | 118.3° | 120.0° |
| N24 | C2 | C22 | H16 | 64.6° | 65.0° |
| C2 | N24 | H26 | H27 | 120.0° | 123.9° |
| C7 | C13 | C12 | C5 | 0.4° | 0.8° |
| C7 | C13 | C12 | C8 | 179.1° | 179.9° |
| C7 | C13 | C12 | C6 | 178.8° | 180.0° |
| C7 | C13 | C8 | C10 | 0.8° | 0.6° |
| C7 | C13 | C8 | H5 | 179.3° | 180.0° |
| C13 | C7 | C9 | H6 | 179.8° | 179.9° |
| C22 | C21 | C14 | H14 | 120.3° | 120.0° |
| C22 | C21 | C14 | H15 | 120.2° | 120.0° |
| C22 | C21 | C14 | C10 | 87.7° | 90.0° |
| C21 | C22 | C2 | H1 | 64.1° | 65.0° |
| C21 | C22 | C2 | H2 | 177.0° | 55.0° |
| C22 | C21 | H14 | H15 | 119.2° | 119.9° |
| C21 | C22 | N26 | H19 | 54.9° | 25.0° |
| C3 | C5 | C12 | H21 | 180.0° | 179.9° |
| C5 | C3 | C11 | H3 | 180.0° | 179.7° |
| C3 | C5 | C12 | C13 | 178.8° | 179.8° |
| C3 | C5 | C12 | C6 | 0.4° | 0.6° |
| C5 | C3 | C11 | C1 | 179.4° | 179.8° |
| C5 | C3 | C11 | C4 | 0.3° | 0.2° |
| C12 | C5 | C3 | C11 | 0.1° | 0.0° |
| C5 | C12 | C13 | C6 | 179.2° | 179.2° |
| C5 | C12 | C13 | C8 | 179.6° | 179.2° |
| C5 | C12 | C6 | C4 | 0.4° | 0.8° |
| C12 | C5 | C3 | H3 | 179.9° | 179.7° |
| C5 | C12 | C6 | H22 | 179.6° | 180.0° |
| C3 | C11 | C1 | C4 | 179.7° | 180.0° |
| C3 | C11 | C1 | N23 | 107.5° | 30.3° |
| C3 | C11 | C4 | C6 | 0.3° | 0.0° |
| C3 | C11 | C4 | H20 | 179.7° | 180.0° |
| C11 | C3 | C5 | H21 | 179.9° | 179.9° |
| C21 | C14 | C10 | C8 | 179.8° | 179.7° |
| C21 | C14 | C9 | H6 | 0.0° | 0.0° |
| C21 | C14 | C10 | H7 | 0.2° | 0.3° |
| C14 | C21 | H14 | H15 | 119.2° | 120.0° |
| C14 | C21 | C22 | H16 | 65.4° | 54.9° |
| C14 | C10 | C8 | C13 | 0.2° | 0.6° |
| C14 | C10 | C8 | H7 | 180.0° | 180.0° |
| C14 | C10 | C8 | H5 | 179.8° | 180.0° |
| C10 | C14 | C9 | H6 | 179.2° | 180.0° |
| C10 | C14 | C21 | H14 | 152.1° | 30.0° |
| C10 | C14 | C21 | H15 | 32.6° | 150.0° |
| C12 | C13 | C8 | C10 | 179.9° | 179.5° |
| C13 | C12 | C6 | C4 | 178.9° | 180.0° |
| C12 | C13 | C7 | H4 | 0.3° | 0.1° |
| C12 | C13 | C8 | H5 | 0.1° | 0.0° |
| C13 | C12 | C5 | H21 | 1.2° | 0.4° |
| C13 | C12 | C6 | H22 | 1.1° | 0.8° |
| C8 | C13 | C12 | C6 | 0.3° | 0.0° |
| C13 | C8 | C10 | H5 | 180.0° | 179.4° |
| C8 | C13 | C7 | H4 | 179.4° | 180.0° |
| C13 | C8 | C10 | H7 | 179.8° | 179.4° |
| C12 | C6 | C4 | C11 | 0.0° | 0.5° |
| C12 | C6 | C4 | H22 | 180.0° | 179.2° |
| C12 | C6 | C4 | H20 | 180.0° | 179.5° |
| C6 | C12 | C5 | H21 | 179.6° | 179.6° |
| C1 | C11 | C4 | C6 | 179.3° | 180.0° |
| C1 | C11 | C3 | H3 | 0.6° | 0.0° |
| C1 | C11 | C4 | H20 | 0.7° | 0.0° |
| C4 | C11 | C1 | N23 | 72.2° | 149.7° |
| C11 | C4 | C6 | H20 | 180.0° | 180.0° |
| C4 | C11 | C3 | H3 | 179.7° | 180.0° |
| C11 | C4 | C6 | H22 | 180.0° | 179.7° |
| H1 | C2 | C22 | H16 | 174.9° | 55.0° |
| H1 | C2 | N24 | H26 | 59.5° | 64.0° |
| H1 | C2 | N24 | H27 | 179.5° | 60.0° |
| H2 | C2 | C22 | H16 | 56.0° | 175.1° |
| H2 | C2 | N24 | H26 | 59.4° | 176.0° |
| H2 | C2 | N24 | H27 | 60.6° | 60.0° |
| H3 | C3 | C5 | H21 | 0.1° | 0.2° |
| H4 | C7 | C9 | H6 | 0.2° | 0.3° |
| H5 | C8 | C10 | H7 | 0.2° | 0.0° |
| H8 | C16 | C19 | H10 | 14.6° | 35.9° |
| H8 | C16 | C18 | H25 | 33.9° | 21.3° |
| H9 | C16 | C19 | H10 | 136.4° | 159.2° |
| H9 | C16 | C18 | H25 | 155.7° | 144.3° |
| H10 | C19 | C17 | H23 | 113.0° | 160.1° |
| H10 | C19 | C17 | H24 | 7.2° | 37.8° |
| H11 | C20 | H12 | H13 | 119.9° | 120.0° |
| H14 | C21 | C22 | H16 | 174.4° | 65.1° |
| H15 | C21 | C22 | H16 | 54.9° | 174.9° |
| H16 | C22 | N26 | H19 | 173.9° | 145.0° |
| H17 | N25 | C17 | H23 | 27.3° | 27.5° |
| H17 | N25 | C17 | H24 | 147.4° | 94.8° |
| H17 | N25 | C18 | H25 | 159.2° | 117.3° |
| H20 | C4 | C6 | H22 | 0.0° | 0.3° |
