AK6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C30 | C29 | sing | 1.40Å | 1.40Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| N27 | C28 | sing | 1.33Å | 1.36Å | Aromatic |
| C29 | C28 | doub | 1.41Å | 1.38Å | Aromatic |
| C28 | N31 | sing | 1.37Å | 1.36Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.41Å | Aromatic |
| C26 | N27 | doub | 1.32Å | 1.35Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C24 | S4 | sing | 1.81Å | 1.77Å | |
| C24 | C25 | sing | 1.51Å | 1.53Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C23 | O13 | sing | 1.43Å | 1.43Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å | |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C18 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | N16 | sing | 1.40Å | 1.41Å | |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C7 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | O13 | sing | 1.36Å | 1.38Å | |
| N16 | C14 | sing | 1.35Å | 1.34Å | |
| C14 | O15 | doub | 1.22Å | 1.23Å | |
| C14 | C9 | sing | 1.48Å | 1.51Å | |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | N5 | sing | 1.40Å | 1.41Å | |
| O6 | C3 | doub | 1.21Å | 1.22Å | |
| N5 | C3 | sing | 1.35Å | 1.34Å | |
| C3 | C1 | sing | 1.51Å | 1.51Å | |
| S4 | C2 | sing | 1.81Å | 1.77Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| N16 | HN16 | sing | 0.97Å | 1.00Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C29 | C33 | sing | 1.46Å | 1.43Å | Aromatic |
| C33 | C32 | doub | 1.34Å | 1.36Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| N31 | C32 | sing | 1.37Å | 1.31Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| N31 | HN31 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | C30 | C29 | 118.0° | 118.1° |
| C25 | C30 | H30 | 121.0° | 121.0° |
| C30 | C25 | C26 | 119.3° | 119.4° |
| C30 | C25 | C24 | 122.9° | 120.3° |
| C29 | C30 | H30 | 121.0° | 120.9° |
| C30 | C29 | C28 | 119.2° | 119.4° |
| C30 | C29 | C33 | 131.7° | 134.4° |
| N27 | C28 | C29 | 123.6° | 119.9° |
| N27 | C28 | N31 | 129.5° | 133.2° |
| C28 | N27 | C26 | 117.9° | 121.7° |
| C29 | C28 | N31 | 106.9° | 107.0° |
| C28 | C29 | C33 | 109.1° | 106.2° |
| C28 | N31 | C32 | 108.1° | 110.0° |
| C28 | N31 | HN31 | 125.9° | 125.0° |
| C25 | C26 | N27 | 122.0° | 121.6° |
| C25 | C26 | H26 | 119.0° | 119.2° |
| C26 | C25 | C24 | 117.7° | 120.3° |
| N27 | C26 | H26 | 119.0° | 119.2° |
| S4 | C24 | C25 | 117.0° | 109.5° |
| S4 | C24 | H24 | 107.1° | 109.5° |
| S4 | C24 | H24A | 105.3° | 109.5° |
| C24 | S4 | C2 | 97.0° | 103.0° |
| C25 | C24 | H24 | 107.0° | 109.4° |
| C25 | C24 | H24A | 105.3° | 109.5° |
| H24 | C24 | H24A | 115.5° | 109.4° |
| O13 | C23 | H23 | 109.5° | 109.5° |
| O13 | C23 | H23A | 109.5° | 109.5° |
| O13 | C23 | H23B | 109.4° | 109.5° |
| C23 | O13 | C12 | 124.3° | 117.0° |
| H23 | C23 | H23A | 109.5° | 109.5° |
| H23 | C23 | H23B | 109.4° | 109.5° |
| H23A | C23 | H23B | 109.5° | 109.4° |
| C21 | C22 | C17 | 120.4° | 119.9° |
| C21 | C22 | H22 | 119.8° | 120.1° |
| C22 | C21 | C20 | 119.8° | 120.1° |
| C22 | C21 | H21 | 120.1° | 120.0° |
| C17 | C22 | H22 | 119.8° | 120.1° |
| C22 | C17 | C18 | 119.5° | 119.9° |
| C22 | C17 | N16 | 118.0° | 120.0° |
| C18 | C17 | N16 | 122.6° | 120.1° |
| C17 | C18 | C19 | 120.3° | 119.9° |
| C17 | C18 | H18 | 119.8° | 120.1° |
| C17 | N16 | C14 | 127.1° | 120.0° |
| C17 | N16 | HN16 | 116.5° | 120.0° |
| C19 | C20 | C21 | 120.2° | 120.2° |
| C19 | C20 | H20 | 119.9° | 119.9° |
| C20 | C19 | C18 | 119.8° | 120.1° |
| C20 | C19 | H19 | 120.1° | 120.0° |
| C21 | C20 | H20 | 119.9° | 119.9° |
| C20 | C21 | H21 | 120.1° | 119.9° |
| C11 | C12 | C7 | 119.8° | 120.2° |
| C11 | C12 | O13 | 122.3° | 119.9° |
| C12 | C11 | C10 | 120.7° | 120.2° |
| C12 | C11 | H11 | 119.6° | 119.9° |
| C7 | C12 | O13 | 117.8° | 119.9° |
| C12 | C7 | C8 | 119.3° | 120.0° |
| C12 | C7 | N5 | 119.9° | 120.0° |
| N16 | C14 | O15 | 124.1° | 120.0° |
| N16 | C14 | C9 | 117.2° | 120.0° |
| C14 | N16 | HN16 | 116.4° | 120.0° |
| O15 | C14 | C9 | 118.7° | 120.0° |
| C14 | C9 | C10 | 121.6° | 120.0° |
| C14 | C9 | C8 | 119.2° | 120.0° |
| C10 | C11 | H11 | 119.7° | 119.9° |
| C11 | C10 | C9 | 119.5° | 120.0° |
| C11 | C10 | H10 | 120.2° | 120.0° |
| C9 | C10 | H10 | 120.3° | 120.0° |
| C10 | C9 | C8 | 119.2° | 119.9° |
| C9 | C8 | C7 | 121.4° | 119.8° |
| C9 | C8 | H8 | 119.3° | 120.1° |
| C7 | C8 | H8 | 119.3° | 120.1° |
| C8 | C7 | N5 | 120.7° | 120.0° |
| C7 | N5 | C3 | 124.9° | 120.0° |
| C7 | N5 | HN5 | 117.5° | 120.0° |
| O6 | C3 | N5 | 125.1° | 120.0° |
| O6 | C3 | C1 | 117.1° | 120.0° |
| N5 | C3 | C1 | 117.8° | 120.0° |
| C3 | N5 | HN5 | 117.6° | 120.0° |
| C3 | C1 | C2 | 112.0° | 109.5° |
| C3 | C1 | H1 | 108.6° | 109.5° |
| C3 | C1 | H1A | 108.0° | 109.5° |
| S4 | C2 | C1 | 113.2° | 109.5° |
| S4 | C2 | H2 | 108.2° | 109.5° |
| S4 | C2 | H2A | 107.4° | 109.5° |
| C1 | C2 | H2 | 108.2° | 109.5° |
| C1 | C2 | H2A | 107.4° | 109.5° |
| C2 | C1 | H1 | 108.6° | 109.5° |
| C2 | C1 | H1A | 108.0° | 109.5° |
| H2 | C2 | H2A | 112.5° | 109.4° |
| H1 | C1 | H1A | 111.5° | 109.4° |
| C18 | C19 | H19 | 120.1° | 119.9° |
| C19 | C18 | H18 | 119.9° | 120.0° |
| C29 | C33 | C32 | 101.9° | 106.9° |
| C29 | C33 | H33 | 129.0° | 126.5° |
| C32 | C33 | H33 | 129.0° | 126.6° |
| C33 | C32 | N31 | 114.0° | 109.9° |
| C33 | C32 | H32 | 123.0° | 125.0° |
| N31 | C32 | H32 | 123.0° | 125.1° |
| C32 | N31 | HN31 | 126.0° | 125.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | C30 | C29 | H30 | 180.0° | 179.7° |
| C25 | C30 | C29 | C28 | 0.4° | 0.2° |
| C30 | C25 | C26 | C24 | 178.3° | 179.9° |
| C30 | C25 | C26 | N27 | 0.8° | 0.6° |
| C30 | C25 | C26 | H26 | 179.2° | 179.7° |
| C30 | C25 | C24 | S4 | 30.5° | 90.0° |
| C30 | C25 | C24 | H24 | 89.5° | 30.1° |
| C30 | C25 | C24 | H24A | 147.1° | 150.0° |
| C25 | C30 | C29 | C33 | 179.1° | 179.7° |
| C30 | C29 | C28 | N27 | 0.8° | 0.0° |
| C30 | C29 | C28 | C33 | 179.7° | 180.0° |
| C30 | C29 | C28 | N31 | 179.9° | 180.0° |
| C29 | C30 | C25 | C26 | 1.2° | 0.0° |
| C29 | C30 | C25 | C24 | 179.4° | 180.0° |
| C30 | C29 | C33 | C32 | 179.7° | 180.0° |
| C30 | C29 | C33 | H33 | 0.3° | 0.0° |
| H30 | C30 | C29 | C28 | 179.5° | 180.0° |
| H30 | C30 | C25 | C26 | 178.8° | 179.7° |
| H30 | C30 | C25 | C24 | 0.5° | 0.3° |
| H30 | C30 | C29 | C33 | 0.9° | 0.0° |
| N27 | C28 | C29 | N31 | 179.1° | 180.0° |
| C28 | N27 | C26 | C25 | 0.5° | 0.8° |
| C28 | N27 | C26 | H26 | 179.6° | 179.9° |
| N27 | C28 | C29 | C33 | 179.5° | 180.0° |
| N27 | C28 | N31 | C32 | 178.9° | 179.9° |
| N27 | C28 | N31 | HN31 | 1.1° | 0.0° |
| C29 | C28 | N27 | C26 | 1.3° | 0.5° |
| C28 | C29 | C33 | C32 | 0.7° | 0.0° |
| C28 | C29 | C33 | H33 | 179.3° | 180.0° |
| C29 | C28 | N31 | C32 | 0.1° | 0.0° |
| C29 | C28 | N31 | HN31 | 179.9° | 180.0° |
| N31 | C28 | N27 | C26 | 179.8° | 179.4° |
| N31 | C28 | C29 | C33 | 0.4° | 0.0° |
| C28 | N31 | C32 | C33 | 0.6° | 0.0° |
| C28 | N31 | C32 | HN31 | 180.0° | 180.0° |
| C28 | N31 | C32 | H32 | 179.4° | 180.0° |
| C25 | C26 | N27 | H26 | 180.0° | 179.1° |
| C26 | C25 | C24 | S4 | 151.2° | 90.0° |
| C26 | C25 | C24 | H24 | 88.8° | 150.0° |
| C26 | C25 | C24 | H24A | 34.7° | 30.0° |
| N27 | C26 | C25 | C24 | 179.1° | 179.5° |
| H26 | C26 | C25 | C24 | 0.9° | 0.4° |
| S4 | C24 | C25 | H24 | 120.0° | 120.0° |
| S4 | C24 | C25 | H24A | 116.5° | 120.0° |
| S4 | C24 | H24 | H24A | 116.9° | 120.0° |
| C24 | S4 | C2 | C1 | 170.6° | 180.0° |
| C24 | S4 | C2 | H2 | 69.5° | 60.0° |
| C24 | S4 | C2 | H2A | 52.2° | 60.0° |
| C25 | C24 | H24 | H24A | 116.9° | 120.0° |
| C25 | C24 | S4 | C2 | 76.8° | 180.0° |
| H24 | C24 | S4 | C2 | 163.2° | 60.0° |
| H24A | C24 | S4 | C2 | 39.7° | 59.9° |
| O13 | C23 | H23 | H23A | 120.0° | 120.0° |
| O13 | C23 | H23 | H23B | 120.0° | 120.0° |
| O13 | C23 | H23A | H23B | 120.0° | 120.0° |
| C23 | O13 | C12 | C11 | 11.8° | 0.3° |
| C23 | O13 | C12 | C7 | 169.3° | 180.0° |
| H23 | C23 | H23A | H23B | 120.0° | 120.0° |
| H23 | C23 | O13 | C12 | 140.6° | 60.0° |
| H23A | C23 | O13 | C12 | 99.4° | 60.0° |
| H23B | C23 | O13 | C12 | 20.6° | 180.0° |
| C21 | C22 | C17 | H22 | 180.0° | 179.8° |
| C21 | C22 | C17 | C18 | 0.3° | 0.2° |
| C21 | C22 | C17 | N16 | 179.4° | 179.7° |
| C22 | C21 | C20 | C19 | 0.1° | 0.6° |
| C22 | C21 | C20 | H21 | 180.0° | 179.9° |
| C22 | C21 | C20 | H20 | 179.9° | 179.8° |
| C22 | C17 | C18 | N16 | 179.0° | 179.9° |
| C17 | C22 | C21 | C20 | 0.0° | 0.1° |
| C22 | C17 | N16 | C14 | 159.0° | 35.2° |
| C22 | C17 | N16 | HN16 | 20.9° | 144.9° |
| C17 | C22 | C21 | H21 | 180.0° | 180.0° |
| C22 | C17 | C18 | C19 | 0.7° | 0.0° |
| C22 | C17 | C18 | H18 | 179.4° | 179.5° |
| H22 | C22 | C17 | C18 | 179.7° | 180.0° |
| H22 | C22 | C17 | N16 | 0.7° | 0.1° |
| H22 | C22 | C21 | C20 | 179.9° | 179.7° |
| H22 | C22 | C21 | H21 | 0.0° | 0.2° |
| C17 | C18 | C19 | C20 | 0.6° | 0.5° |
| C18 | C17 | N16 | C14 | 22.0° | 144.9° |
| C18 | C17 | N16 | HN16 | 158.0° | 35.1° |
| C17 | C18 | C19 | H18 | 180.0° | 179.4° |
| C17 | C18 | C19 | H19 | 179.4° | 179.7° |
| C17 | N16 | C14 | HN16 | 180.0° | 180.0° |
| C17 | N16 | C14 | O15 | 1.1° | 4.6° |
| C17 | N16 | C14 | C9 | 179.7° | 175.5° |
| N16 | C17 | C18 | C19 | 179.6° | 180.0° |
| N16 | C17 | C18 | H18 | 0.4° | 0.6° |
| C19 | C20 | C21 | H20 | 180.0° | 179.2° |
| C19 | C20 | C21 | H21 | 180.0° | 179.5° |
| C20 | C19 | C18 | H19 | 180.0° | 179.2° |
| C20 | C19 | C18 | H18 | 179.4° | 180.0° |
| C21 | C20 | C19 | C18 | 0.3° | 0.8° |
| C21 | C20 | C19 | H19 | 179.7° | 180.0° |
| H20 | C20 | C21 | H21 | 0.1° | 0.3° |
| H20 | C20 | C19 | C18 | 179.8° | 180.0° |
| H20 | C20 | C19 | H19 | 0.3° | 0.8° |
| C11 | C12 | C7 | O13 | 179.0° | 179.7° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.8° | 0.1° |
| C12 | C11 | C10 | H10 | 179.2° | 180.0° |
| C11 | C12 | C7 | C8 | 1.3° | 0.0° |
| C11 | C12 | C7 | N5 | 179.0° | 179.7° |
| C7 | C12 | C11 | C10 | 1.0° | 0.0° |
| C7 | C12 | C11 | H11 | 179.0° | 180.0° |
| C12 | C7 | C8 | C9 | 1.4° | 0.0° |
| C12 | C7 | C8 | N5 | 177.7° | 179.7° |
| C12 | C7 | C8 | H8 | 178.6° | 180.0° |
| C12 | C7 | N5 | C3 | 162.3° | 145.0° |
| C12 | C7 | N5 | HN5 | 17.7° | 35.0° |
| O13 | C12 | C11 | C10 | 180.0° | 179.7° |
| O13 | C12 | C11 | H11 | 0.0° | 0.3° |
| O13 | C12 | C7 | C8 | 179.7° | 179.7° |
| O13 | C12 | C7 | N5 | 2.0° | 0.0° |
| N16 | C14 | O15 | C9 | 178.6° | 179.9° |
| N16 | C14 | C9 | C10 | 32.4° | 0.1° |
| N16 | C14 | C9 | C8 | 146.6° | 180.0° |
| O15 | C14 | C9 | C10 | 149.0° | 180.0° |
| O15 | C14 | C9 | C8 | 32.1° | 0.1° |
| O15 | C14 | N16 | HN16 | 178.9° | 175.4° |
| C14 | C9 | C10 | C11 | 179.8° | 180.0° |
| C14 | C9 | C10 | C8 | 178.9° | 179.9° |
| C14 | C9 | C10 | H10 | 0.2° | 0.1° |
| C14 | C9 | C8 | C7 | 179.8° | 179.9° |
| C14 | C9 | C8 | H8 | 0.2° | 0.1° |
| C9 | C14 | N16 | HN16 | 0.3° | 4.5° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.9° | 0.1° |
| H11 | C11 | C10 | C9 | 179.2° | 180.0° |
| H11 | C11 | C10 | H10 | 0.8° | 0.0° |
| C10 | C9 | C8 | C7 | 1.2° | 0.0° |
| C10 | C9 | C8 | H8 | 178.8° | 180.0° |
| H10 | C10 | C9 | C8 | 179.1° | 180.0° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | N5 | 179.1° | 179.7° |
| C8 | C7 | N5 | C3 | 20.0° | 34.7° |
| C8 | C7 | N5 | HN5 | 160.0° | 145.3° |
| H8 | C8 | C7 | N5 | 0.9° | 0.3° |
| C7 | N5 | C3 | O6 | 1.8° | 4.6° |
| C7 | N5 | C3 | HN5 | 180.0° | 180.0° |
| C7 | N5 | C3 | C1 | 178.2° | 175.5° |
| O6 | C3 | N5 | C1 | 180.0° | 179.9° |
| O6 | C3 | C1 | C2 | 107.8° | 0.1° |
| O6 | C3 | C1 | H1 | 132.2° | 120.1° |
| O6 | C3 | C1 | H1A | 11.1° | 120.0° |
| O6 | C3 | N5 | HN5 | 178.1° | 175.5° |
| N5 | C3 | C1 | C2 | 72.2° | 180.0° |
| N5 | C3 | C1 | H1 | 47.9° | 60.0° |
| N5 | C3 | C1 | H1A | 168.9° | 59.9° |
| C3 | C1 | C2 | S4 | 69.4° | 180.0° |
| C3 | C1 | C2 | H1 | 120.0° | 120.0° |
| C3 | C1 | C2 | H1A | 118.9° | 120.0° |
| C3 | C1 | C2 | H2 | 170.6° | 60.0° |
| C3 | C1 | C2 | H2A | 49.0° | 59.9° |
| C3 | C1 | H1 | H1A | 118.9° | 120.0° |
| C1 | C3 | N5 | HN5 | 1.8° | 4.5° |
| S4 | C2 | C1 | H2 | 120.0° | 120.0° |
| S4 | C2 | C1 | H2A | 118.4° | 120.1° |
| S4 | C2 | H2 | H2A | 118.5° | 120.1° |
| S4 | C2 | C1 | H1 | 170.6° | 60.0° |
| S4 | C2 | C1 | H1A | 49.5° | 60.0° |
| C1 | C2 | H2 | H2A | 118.5° | 119.9° |
| C2 | C1 | H1 | H1A | 118.9° | 120.0° |
| H2 | C2 | C1 | H1 | 50.6° | 180.0° |
| H2 | C2 | C1 | H1A | 70.5° | 60.0° |
| H2A | C2 | C1 | H1 | 71.1° | 60.1° |
| H2A | C2 | C1 | H1A | 167.9° | 180.0° |
| H19 | C19 | C18 | H18 | 0.6° | 0.9° |
| C29 | C33 | C32 | H33 | 180.0° | 180.0° |
| C29 | C33 | C32 | N31 | 0.8° | 0.0° |
| C29 | C33 | C32 | H32 | 179.2° | 180.0° |
| C33 | C32 | N31 | H32 | 180.0° | 179.9° |
| C33 | C32 | N31 | HN31 | 179.4° | 180.0° |
| H33 | C33 | C32 | N31 | 179.2° | 180.0° |
| H33 | C33 | C32 | H32 | 0.8° | 0.1° |
| H32 | C32 | N31 | HN31 | 0.6° | 0.1° |
