AK5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C28 | doub | 1.39Å | 1.40Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C24 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| N22 | C23 | sing | 1.40Å | 1.41Å | |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| O19 | C29 | sing | 1.43Å | 1.43Å | |
| O19 | C18 | sing | 1.36Å | 1.37Å | |
| C15 | C20 | sing | 1.47Å | 1.51Å | |
| C20 | O21 | doub | 1.22Å | 1.23Å | |
| C20 | N22 | sing | 1.35Å | 1.35Å | |
| C14 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| N11 | C13 | sing | 1.40Å | 1.42Å | |
| C13 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N8 | C9 | doub | 1.32Å | 1.35Å | Aromatic |
| C9 | N10 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N31 | C7 | sing | 1.39Å | 1.36Å | |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | N8 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | S4 | sing | 1.76Å | 1.71Å | |
| C5 | N10 | doub | 1.33Å | 1.36Å | Aromatic |
| BR30 | C6 | sing | 1.89Å | 1.89Å | |
| C1 | C3 | sing | 1.51Å | 1.53Å | |
| C3 | N11 | sing | 1.35Å | 1.34Å | |
| C3 | O12 | doub | 1.21Å | 1.22Å | |
| S4 | C2 | sing | 1.81Å | 1.78Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| 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 | |
| N31 | HN31 | sing | 0.97Å | 1.00Å | |
| N31 | HN3A | sing | 0.97Å | 1.00Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C29 | H29B | sing | 1.09Å | 1.10Å | |
| N22 | HN22 | sing | 0.97Å | 1.00Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C28 | C27 | 120.7° | 120.0° |
| C23 | C28 | H28 | 119.7° | 120.0° |
| C28 | C23 | C24 | 119.0° | 119.9° |
| C28 | C23 | N22 | 121.6° | 120.1° |
| C27 | C28 | H28 | 119.7° | 120.0° |
| C28 | C27 | C26 | 119.8° | 120.1° |
| C28 | C27 | H27 | 120.1° | 120.0° |
| C26 | C27 | H27 | 120.1° | 119.9° |
| C27 | C26 | C25 | 120.3° | 120.1° |
| C27 | C26 | H26 | 119.9° | 119.9° |
| C25 | C26 | H26 | 119.9° | 119.9° |
| C26 | C25 | C24 | 119.8° | 120.1° |
| C26 | C25 | H25 | 120.1° | 119.9° |
| C23 | C24 | C25 | 120.4° | 119.9° |
| C23 | C24 | H24 | 119.8° | 120.0° |
| C24 | C23 | N22 | 119.4° | 120.1° |
| C25 | C24 | H24 | 119.8° | 120.1° |
| C24 | C25 | H25 | 120.1° | 119.9° |
| C23 | N22 | C20 | 121.9° | 120.0° |
| C23 | N22 | HN22 | 119.1° | 120.0° |
| C17 | C16 | C15 | 120.0° | 120.0° |
| C17 | C16 | H16 | 120.0° | 120.0° |
| C16 | C17 | C18 | 120.3° | 120.2° |
| C16 | C17 | H17 | 119.9° | 119.9° |
| C15 | C16 | H16 | 120.0° | 120.0° |
| C16 | C15 | C20 | 120.9° | 120.1° |
| C16 | C15 | C14 | 119.1° | 119.8° |
| C18 | C17 | H17 | 119.9° | 119.9° |
| C17 | C18 | O19 | 121.5° | 119.9° |
| C17 | C18 | C13 | 120.4° | 120.1° |
| C29 | O19 | C18 | 122.0° | 117.0° |
| O19 | C29 | H29 | 109.5° | 109.5° |
| O19 | C29 | H29A | 109.5° | 109.5° |
| O19 | C29 | H29B | 109.5° | 109.5° |
| O19 | C18 | C13 | 118.1° | 119.9° |
| C15 | C20 | O21 | 118.5° | 120.0° |
| C15 | C20 | N22 | 119.6° | 120.0° |
| C20 | C15 | C14 | 119.9° | 120.1° |
| O21 | C20 | N22 | 121.9° | 120.0° |
| C20 | N22 | HN22 | 119.0° | 120.0° |
| C15 | C14 | C13 | 121.3° | 119.9° |
| C15 | C14 | H14 | 119.4° | 120.0° |
| N11 | C13 | C18 | 117.2° | 120.0° |
| N11 | C13 | C14 | 123.9° | 120.0° |
| C13 | N11 | C3 | 126.8° | 120.0° |
| C13 | N11 | HN11 | 116.6° | 120.0° |
| C18 | C13 | C14 | 118.9° | 119.9° |
| C13 | C14 | H14 | 119.3° | 120.1° |
| N8 | C9 | N10 | 121.1° | 122.0° |
| N8 | C9 | H9 | 119.4° | 119.0° |
| C9 | N8 | C7 | 120.5° | 120.8° |
| N10 | C9 | H9 | 119.5° | 119.0° |
| C9 | N10 | C5 | 120.7° | 120.9° |
| N31 | C7 | C6 | 119.6° | 120.5° |
| N31 | C7 | N8 | 121.3° | 120.5° |
| C7 | N31 | HN31 | 109.5° | 120.0° |
| C7 | N31 | HN3A | 109.4° | 120.0° |
| C6 | C7 | N8 | 119.1° | 119.1° |
| C7 | C6 | C5 | 119.8° | 118.2° |
| C7 | C6 | BR30 | 120.0° | 120.9° |
| C6 | C5 | S4 | 118.3° | 120.5° |
| C6 | C5 | N10 | 118.8° | 119.0° |
| C5 | C6 | BR30 | 120.2° | 120.9° |
| S4 | C5 | N10 | 122.9° | 120.5° |
| C5 | S4 | C2 | 103.6° | 100.0° |
| C1 | C3 | N11 | 116.2° | 120.0° |
| C1 | C3 | O12 | 120.4° | 120.0° |
| C3 | C1 | C2 | 111.2° | 109.5° |
| C3 | C1 | H1 | 108.9° | 109.5° |
| C3 | C1 | H1A | 108.5° | 109.5° |
| N11 | C3 | O12 | 123.4° | 120.0° |
| C3 | N11 | HN11 | 116.6° | 119.9° |
| 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 | 108.9° | 109.5° |
| C2 | C1 | H1A | 108.5° | 109.4° |
| H2 | C2 | H2A | 112.4° | 109.4° |
| H1 | C1 | H1A | 110.8° | 109.5° |
| HN31 | N31 | HN3A | 109.5° | 119.9° |
| H29 | C29 | H29A | 109.5° | 109.4° |
| H29 | C29 | H29B | 109.4° | 109.4° |
| H29A | C29 | H29B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C28 | C27 | H28 | 180.0° | 179.7° |
| C23 | C28 | C27 | C26 | 0.4° | 0.3° |
| C23 | C28 | C27 | H27 | 179.7° | 179.7° |
| C28 | C23 | C24 | N22 | 179.8° | 179.5° |
| C28 | C23 | C24 | C25 | 0.3° | 0.5° |
| C28 | C23 | C24 | H24 | 179.7° | 180.0° |
| C28 | C23 | N22 | C20 | 38.0° | 26.4° |
| C28 | C23 | N22 | HN22 | 142.0° | 153.5° |
| C28 | C27 | C26 | H27 | 180.0° | 180.0° |
| C28 | C27 | C26 | C25 | 0.3° | 0.0° |
| C28 | C27 | C26 | H26 | 179.7° | 180.0° |
| C27 | C28 | C23 | C24 | 0.4° | 0.0° |
| C27 | C28 | C23 | N22 | 179.4° | 179.4° |
| H28 | C28 | C27 | C26 | 179.6° | 180.0° |
| H28 | C28 | C27 | H27 | 0.4° | 0.1° |
| H28 | C28 | C23 | C24 | 179.6° | 179.7° |
| H28 | C28 | C23 | N22 | 0.6° | 0.3° |
| C27 | C26 | C25 | H26 | 180.0° | 180.0° |
| C27 | C26 | C25 | C24 | 0.2° | 0.6° |
| C27 | C26 | C25 | H25 | 179.8° | 179.8° |
| H27 | C27 | C26 | C25 | 179.8° | 179.9° |
| H27 | C27 | C26 | H26 | 0.2° | 0.0° |
| C26 | C25 | C24 | C23 | 0.2° | 0.9° |
| C26 | C25 | C24 | H25 | 180.0° | 179.1° |
| C26 | C25 | C24 | H24 | 179.8° | 179.6° |
| H26 | C26 | C25 | C24 | 179.8° | 179.4° |
| H26 | C26 | C25 | H25 | 0.2° | 0.3° |
| C23 | C24 | C25 | H24 | 180.0° | 179.5° |
| C24 | C23 | N22 | C20 | 141.8° | 154.1° |
| C24 | C23 | N22 | HN22 | 38.2° | 26.0° |
| C23 | C24 | C25 | H25 | 179.8° | 180.0° |
| C25 | C24 | C23 | N22 | 179.5° | 180.0° |
| H24 | C24 | C23 | N22 | 0.5° | 0.5° |
| H24 | C24 | C25 | H25 | 0.2° | 0.5° |
| C23 | N22 | C20 | C15 | 179.1° | 174.1° |
| C23 | N22 | C20 | O21 | 0.1° | 5.9° |
| C23 | N22 | C20 | HN22 | 180.0° | 179.9° |
| C17 | C16 | C15 | H16 | 180.0° | 179.6° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | O19 | 179.9° | 179.8° |
| C17 | C16 | C15 | C20 | 179.5° | 179.7° |
| C17 | C16 | C15 | C14 | 0.5° | 0.3° |
| C16 | C17 | C18 | C13 | 0.2° | 0.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.3° |
| C15 | C16 | C17 | H17 | 179.6° | 179.7° |
| C16 | C15 | C20 | C14 | 179.0° | 179.9° |
| C16 | C15 | C20 | O21 | 156.5° | 179.9° |
| C16 | C15 | C20 | N22 | 24.5° | 0.0° |
| C16 | C15 | C14 | C13 | 0.3° | 0.1° |
| C16 | C15 | C14 | H14 | 179.7° | 179.7° |
| H16 | C16 | C17 | C18 | 179.6° | 180.0° |
| H16 | C16 | C17 | H17 | 0.4° | 0.1° |
| H16 | C16 | C15 | C20 | 0.5° | 0.1° |
| H16 | C16 | C15 | C14 | 179.5° | 180.0° |
| C17 | C18 | O19 | C29 | 0.0° | 0.2° |
| C17 | C18 | O19 | C13 | 180.0° | 179.8° |
| C17 | C18 | C13 | N11 | 178.7° | 179.7° |
| C17 | C18 | C13 | C14 | 0.0° | 0.3° |
| H17 | C17 | C18 | O19 | 0.1° | 0.2° |
| H17 | C17 | C18 | C13 | 179.9° | 180.0° |
| C29 | O19 | C18 | C13 | 180.0° | 180.0° |
| O19 | C29 | H29 | H29A | 120.0° | 120.0° |
| O19 | C29 | H29 | H29B | 120.0° | 120.1° |
| O19 | C29 | H29A | H29B | 120.0° | 120.1° |
| O19 | C18 | C13 | N11 | 1.2° | 0.1° |
| O19 | C18 | C13 | C14 | 179.9° | 179.9° |
| C18 | O19 | C29 | H29 | 127.5° | 179.9° |
| C18 | O19 | C29 | H29A | 112.5° | 60.0° |
| C18 | O19 | C29 | H29B | 7.6° | 60.0° |
| C15 | C20 | O21 | N22 | 179.0° | 180.0° |
| C20 | C15 | C14 | C13 | 179.4° | 180.0° |
| C20 | C15 | C14 | H14 | 0.7° | 0.2° |
| C15 | C20 | N22 | HN22 | 1.0° | 5.8° |
| O21 | C20 | C15 | C14 | 24.5° | 0.0° |
| O21 | C20 | N22 | HN22 | 179.9° | 174.2° |
| N22 | C20 | C15 | C14 | 154.5° | 179.9° |
| C15 | C14 | C13 | N11 | 178.5° | 179.7° |
| C15 | C14 | C13 | C18 | 0.1° | 0.2° |
| C15 | C14 | C13 | H14 | 180.0° | 179.8° |
| N11 | C13 | C18 | C14 | 178.7° | 180.0° |
| N11 | C13 | C14 | H14 | 1.5° | 0.1° |
| C13 | N11 | C3 | C1 | 178.2° | 175.3° |
| C13 | N11 | C3 | HN11 | 180.0° | 179.9° |
| C13 | N11 | C3 | O12 | 3.6° | 4.6° |
| C18 | C13 | C14 | H14 | 179.9° | 180.0° |
| C18 | C13 | N11 | C3 | 161.6° | 145.2° |
| C18 | C13 | N11 | HN11 | 18.4° | 34.8° |
| C14 | C13 | N11 | C3 | 17.0° | 34.7° |
| C14 | C13 | N11 | HN11 | 163.0° | 145.2° |
| N8 | C9 | N10 | H9 | 180.0° | 179.7° |
| C9 | N8 | C7 | N31 | 179.7° | 179.8° |
| C9 | N8 | C7 | C6 | 0.1° | 0.0° |
| N8 | C9 | N10 | C5 | 0.7° | 0.2° |
| N10 | C9 | N8 | C7 | 0.4° | 0.0° |
| C9 | N10 | C5 | C6 | 0.5° | 0.4° |
| C9 | N10 | C5 | S4 | 179.9° | 180.0° |
| H9 | C9 | N8 | C7 | 179.6° | 179.7° |
| H9 | C9 | N10 | C5 | 179.3° | 180.0° |
| N31 | C7 | C6 | N8 | 179.5° | 179.9° |
| N31 | C7 | C6 | C5 | 179.8° | 179.9° |
| N31 | C7 | C6 | BR30 | 0.8° | 0.1° |
| C7 | N31 | HN31 | HN3A | 120.0° | 179.9° |
| C7 | C6 | C5 | BR30 | 179.4° | 179.8° |
| C7 | C6 | C5 | S4 | 179.5° | 180.0° |
| C7 | C6 | C5 | N10 | 0.0° | 0.4° |
| C6 | C7 | N31 | HN31 | 130.3° | 0.1° |
| C6 | C7 | N31 | HN3A | 109.7° | 180.0° |
| N8 | C7 | C6 | C5 | 0.3° | 0.2° |
| N8 | C7 | C6 | BR30 | 179.7° | 180.0° |
| N8 | C7 | N31 | HN31 | 49.2° | 179.8° |
| N8 | C7 | N31 | HN3A | 70.8° | 0.2° |
| C6 | C5 | S4 | N10 | 179.5° | 179.5° |
| C6 | C5 | S4 | C2 | 179.7° | 179.5° |
| S4 | C5 | C6 | BR30 | 0.1° | 0.2° |
| C5 | S4 | C2 | C1 | 89.7° | 180.0° |
| C5 | S4 | C2 | H2 | 30.2° | 60.0° |
| C5 | S4 | C2 | H2A | 151.9° | 60.0° |
| N10 | C5 | C6 | BR30 | 179.4° | 179.7° |
| N10 | C5 | S4 | C2 | 0.8° | 0.0° |
| C1 | C3 | N11 | O12 | 178.3° | 179.9° |
| C3 | C1 | C2 | S4 | 156.7° | 180.0° |
| C3 | C1 | C2 | H1 | 120.0° | 120.0° |
| C3 | C1 | C2 | H1A | 119.3° | 120.0° |
| C3 | C1 | C2 | H2 | 83.3° | 60.0° |
| C3 | C1 | C2 | H2A | 38.3° | 60.0° |
| C3 | C1 | H1 | H1A | 119.3° | 120.0° |
| C1 | C3 | N11 | HN11 | 1.8° | 4.7° |
| N11 | C3 | C1 | C2 | 137.1° | 180.0° |
| N11 | C3 | C1 | H1 | 17.1° | 60.0° |
| N11 | C3 | C1 | H1A | 103.6° | 60.1° |
| O12 | C3 | C1 | C2 | 44.6° | 0.0° |
| O12 | C3 | C1 | H1 | 164.6° | 120.0° |
| O12 | C3 | C1 | H1A | 74.7° | 120.0° |
| O12 | C3 | N11 | HN11 | 176.4° | 175.3° |
| S4 | C2 | C1 | H2 | 120.0° | 120.0° |
| S4 | C2 | C1 | H2A | 118.4° | 120.1° |
| S4 | C2 | H2 | H2A | 118.5° | 120.0° |
| S4 | C2 | C1 | H1 | 83.3° | 60.0° |
| S4 | C2 | C1 | H1A | 37.4° | 60.0° |
| C1 | C2 | H2 | H2A | 118.5° | 120.0° |
| C2 | C1 | H1 | H1A | 119.3° | 119.9° |
| H2 | C2 | C1 | H1 | 36.6° | 180.0° |
| H2 | C2 | C1 | H1A | 157.4° | 60.0° |
| H2A | C2 | C1 | H1 | 158.3° | 60.0° |
| H2A | C2 | C1 | H1A | 81.0° | 180.0° |
| H29 | C29 | H29A | H29B | 120.0° | 119.9° |
