K27
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.47Å | 1.46Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C5A | C8 | sing | 1.48Å | 1.48Å | |
| C5A | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C5A | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| O10 | N9 | sing | 1.42Å | 1.39Å | |
| N9 | C8 | doub | 1.29Å | 1.26Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | N8 | sing | 1.46Å | 1.46Å | |
| N8 | C9 | sing | 1.32Å | 1.34Å | Aromatic |
| N8 | C13 | doub | 1.32Å | 1.35Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C14 | sing | 1.48Å | 1.50Å | |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | N15 | sing | 1.35Å | 1.33Å | |
| C14 | O3 | doub | 1.22Å | 1.22Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O10 | H10 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | HA | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| N15 | H152 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C2 | 110.3° | 109.4° |
| C1 | N2 | C3 | 117.6° | 118.9° |
| C1 | N2 | C7 | 121.7° | 119.0° |
| N2 | C1 | H11C | 109.2° | 109.5° |
| N2 | C1 | H12C | 109.1° | 109.5° |
| C1 | C2 | C5 | 110.6° | 109.5° |
| C2 | C1 | H11C | 109.2° | 109.5° |
| C2 | C1 | H12C | 109.0° | 109.5° |
| C1 | C2 | H21C | 109.1° | 109.5° |
| C1 | C2 | H22C | 108.8° | 109.5° |
| C8 | C5A | C4 | 118.4° | 121.0° |
| C8 | C5A | C6 | 123.0° | 120.9° |
| C5A | C8 | N9 | 122.6° | 120.0° |
| C5A | C8 | H8 | 118.7° | 119.9° |
| C4 | C5A | C6 | 118.6° | 118.1° |
| C5A | C4 | C3 | 119.7° | 119.0° |
| C5A | C4 | H4 | 120.1° | 120.5° |
| C5A | C6 | C7 | 119.2° | 119.0° |
| C5A | C6 | H6 | 120.4° | 120.5° |
| O10 | N9 | C8 | 119.9° | 120.0° |
| N9 | O10 | H10 | 109.5° | 114.0° |
| N9 | C8 | H8 | 118.7° | 120.1° |
| C4 | C3 | N2 | 121.1° | 120.9° |
| C3 | C4 | H4 | 120.1° | 120.5° |
| C4 | C3 | H3 | 119.5° | 119.5° |
| C3 | N2 | C7 | 120.8° | 122.1° |
| N2 | C3 | H3 | 119.5° | 119.6° |
| N2 | C7 | C6 | 120.7° | 120.9° |
| N2 | C7 | H7 | 119.6° | 119.5° |
| C7 | C6 | H6 | 120.4° | 120.5° |
| C6 | C7 | H7 | 119.7° | 119.5° |
| C2 | C5 | N8 | 108.5° | 109.5° |
| C5 | C2 | H21C | 109.1° | 109.5° |
| C5 | C2 | H22C | 108.9° | 109.4° |
| C2 | C5 | H51C | 109.8° | 109.5° |
| C2 | C5 | H52C | 110.0° | 109.4° |
| C5 | N8 | C9 | 118.2° | 119.0° |
| C5 | N8 | C13 | 120.6° | 119.0° |
| N8 | C5 | H51C | 109.8° | 109.5° |
| N8 | C5 | H52C | 110.0° | 109.5° |
| C9 | N8 | C13 | 121.3° | 122.0° |
| N8 | C9 | C10 | 120.7° | 120.9° |
| N8 | C9 | H9 | 119.6° | 119.5° |
| N8 | C13 | C12 | 120.3° | 120.9° |
| N8 | C13 | H13 | 119.8° | 119.6° |
| C9 | C10 | C11 | 119.3° | 119.0° |
| C10 | C9 | H9 | 119.7° | 119.6° |
| C9 | C10 | HA | 120.4° | 120.5° |
| C10 | C11 | C12 | 119.2° | 118.1° |
| C10 | C11 | C14 | 119.0° | 120.9° |
| C11 | C10 | HA | 120.3° | 120.5° |
| C12 | C11 | C14 | 121.8° | 120.9° |
| C11 | C12 | C13 | 119.3° | 119.0° |
| C11 | C12 | H12 | 120.4° | 120.4° |
| C11 | C14 | N15 | 120.0° | 120.0° |
| C11 | C14 | O3 | 118.1° | 120.0° |
| C12 | C13 | H13 | 119.9° | 119.5° |
| C13 | C12 | H12 | 120.3° | 120.5° |
| N15 | C14 | O3 | 121.9° | 120.0° |
| C14 | N15 | H151 | 108.4° | 119.9° |
| C14 | N15 | H152 | 125.8° | 120.1° |
| H11C | C1 | H12C | 110.1° | 109.5° |
| H21C | C2 | H22C | 110.3° | 109.5° |
| H51C | C5 | H52C | 108.7° | 109.4° |
| H151 | N15 | H152 | 125.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C2 | H11C | 120.0° | 120.0° |
| N2 | C1 | C2 | H12C | 119.7° | 120.0° |
| C1 | N2 | C3 | C4 | 179.9° | 180.0° |
| C1 | N2 | C3 | C7 | 178.6° | 180.0° |
| C1 | N2 | C7 | C6 | 179.5° | 179.7° |
| N2 | C1 | C2 | C5 | 166.3° | 180.0° |
| N2 | C1 | H11C | H12C | 119.7° | 120.0° |
| N2 | C1 | C2 | H21C | 73.7° | 60.0° |
| N2 | C1 | C2 | H22C | 46.7° | 60.0° |
| C1 | N2 | C3 | H3 | 0.2° | 0.0° |
| C1 | N2 | C7 | H7 | 0.4° | 0.0° |
| C2 | C1 | N2 | C3 | 102.6° | 90.0° |
| C2 | C1 | N2 | C7 | 78.8° | 90.0° |
| C1 | C2 | C5 | H21C | 120.0° | 120.0° |
| C1 | C2 | C5 | H22C | 119.5° | 120.0° |
| C1 | C2 | C5 | N8 | 171.3° | 180.0° |
| C2 | C1 | H11C | H12C | 119.6° | 120.1° |
| C1 | C2 | H21C | H22C | 119.5° | 120.1° |
| C1 | C2 | C5 | H51C | 51.3° | 59.9° |
| C1 | C2 | C5 | H52C | 68.2° | 60.0° |
| C8 | C5A | C4 | C6 | 179.8° | 179.8° |
| C5A | C8 | N9 | O10 | 179.9° | 180.0° |
| C5A | C8 | N9 | H8 | 180.0° | 179.9° |
| C8 | C5A | C4 | C3 | 179.7° | 180.0° |
| C8 | C5A | C6 | C7 | 179.9° | 179.7° |
| C8 | C5A | C4 | H4 | 0.3° | 0.0° |
| C8 | C5A | C6 | H6 | 0.1° | 0.0° |
| C4 | C5A | C8 | N9 | 151.3° | 180.0° |
| C5A | C4 | C3 | H4 | 180.0° | 180.0° |
| C5A | C4 | C3 | N2 | 1.0° | 0.0° |
| C4 | C5A | C6 | C7 | 0.3° | 0.5° |
| C4 | C5A | C8 | H8 | 28.8° | 0.1° |
| C4 | C5A | C6 | H6 | 179.7° | 179.8° |
| C5A | C4 | C3 | H3 | 179.0° | 180.0° |
| C6 | C5A | C8 | N9 | 29.0° | 0.3° |
| C6 | C5A | C4 | C3 | 0.5° | 0.2° |
| C5A | C6 | C7 | N2 | 0.5° | 0.6° |
| C5A | C6 | C7 | H6 | 180.0° | 179.7° |
| C6 | C5A | C8 | H8 | 151.0° | 179.7° |
| C6 | C5A | C4 | H4 | 179.5° | 179.8° |
| C5A | C6 | C7 | H7 | 179.4° | 179.7° |
| O10 | N9 | C8 | H8 | 0.1° | 0.0° |
| C8 | N9 | O10 | H10 | 74.5° | 180.0° |
| C4 | C3 | N2 | H3 | 180.0° | 179.9° |
| C4 | C3 | N2 | C7 | 1.3° | 0.0° |
| C3 | N2 | C7 | C6 | 1.1° | 0.3° |
| C3 | N2 | C1 | H11C | 17.4° | 150.0° |
| C3 | N2 | C1 | H12C | 137.7° | 30.0° |
| N2 | C3 | C4 | H4 | 179.0° | 180.0° |
| C3 | N2 | C7 | H7 | 178.9° | 180.0° |
| N2 | C7 | C6 | H7 | 180.0° | 179.7° |
| C7 | N2 | C1 | H11C | 161.2° | 30.0° |
| C7 | N2 | C1 | H12C | 40.8° | 150.0° |
| N2 | C7 | C6 | H6 | 179.5° | 179.7° |
| C7 | N2 | C3 | H3 | 178.7° | 180.0° |
| C2 | C5 | N8 | H51C | 120.0° | 120.1° |
| C2 | C5 | N8 | H52C | 120.4° | 120.0° |
| C2 | C5 | N8 | C9 | 105.3° | 90.0° |
| C2 | C5 | N8 | C13 | 75.1° | 90.2° |
| C5 | C2 | C1 | H11C | 46.3° | 60.0° |
| C5 | C2 | C1 | H12C | 74.0° | 60.0° |
| C5 | C2 | H21C | H22C | 119.5° | 120.0° |
| C2 | C5 | H51C | H52C | 120.4° | 119.9° |
| C5 | N8 | C9 | C13 | 179.5° | 179.7° |
| C5 | N8 | C9 | C10 | 179.9° | 180.0° |
| C5 | N8 | C13 | C12 | 179.9° | 179.7° |
| N8 | C5 | C2 | H21C | 68.6° | 59.9° |
| N8 | C5 | C2 | H22C | 51.8° | 60.0° |
| N8 | C5 | H51C | H52C | 120.4° | 120.0° |
| C5 | N8 | C9 | H9 | 0.1° | 0.0° |
| C5 | N8 | C13 | H13 | 0.1° | 0.0° |
| N8 | C9 | C10 | H9 | 180.0° | 180.0° |
| N8 | C9 | C10 | C11 | 0.5° | 0.1° |
| C9 | N8 | C13 | C12 | 0.6° | 0.5° |
| C9 | N8 | C5 | H51C | 14.7° | 30.0° |
| C9 | N8 | C5 | H52C | 134.3° | 150.0° |
| C9 | N8 | C13 | H13 | 179.4° | 179.7° |
| N8 | C9 | C10 | HA | 179.5° | 180.0° |
| C13 | N8 | C9 | C10 | 0.6° | 0.3° |
| N8 | C13 | C12 | C11 | 0.4° | 0.5° |
| N8 | C13 | C12 | H13 | 180.0° | 179.7° |
| C13 | N8 | C5 | H51C | 164.9° | 149.7° |
| C13 | N8 | C5 | H52C | 45.2° | 29.7° |
| C13 | N8 | C9 | H9 | 179.4° | 179.7° |
| N8 | C13 | C12 | H12 | 179.6° | 179.7° |
| C9 | C10 | C11 | HA | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 1.5° | 0.1° |
| C9 | C10 | C11 | C14 | 179.7° | 180.0° |
| C10 | C11 | C12 | C14 | 178.2° | 179.9° |
| C10 | C11 | C12 | C13 | 1.4° | 0.3° |
| C10 | C11 | C14 | N15 | 150.2° | 180.0° |
| C10 | C11 | C14 | O3 | 32.1° | 0.0° |
| C11 | C10 | C9 | H9 | 179.5° | 180.0° |
| C10 | C11 | C12 | H12 | 178.6° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.7° |
| C12 | C11 | C14 | N15 | 28.0° | 0.0° |
| C12 | C11 | C14 | O3 | 149.8° | 179.9° |
| C11 | C12 | C13 | H13 | 179.6° | 179.8° |
| C12 | C11 | C10 | HA | 178.6° | 180.0° |
| C14 | C11 | C12 | C13 | 179.6° | 179.8° |
| C11 | C14 | N15 | O3 | 177.7° | 180.0° |
| C14 | C11 | C10 | HA | 0.3° | 0.0° |
| C14 | C11 | C12 | H12 | 0.4° | 0.1° |
| C11 | C14 | N15 | H151 | 180.0° | 0.0° |
| C11 | C14 | N15 | H152 | 0.0° | 180.0° |
| C14 | N15 | H151 | H152 | 180.0° | 180.0° |
| O3 | C14 | N15 | H151 | 2.3° | 180.0° |
| O3 | C14 | N15 | H152 | 177.7° | 0.0° |
| H11C | C1 | C2 | H21C | 166.2° | 180.0° |
| H11C | C1 | C2 | H22C | 73.3° | 60.0° |
| H12C | C1 | C2 | H21C | 46.0° | 60.0° |
| H12C | C1 | C2 | H22C | 166.4° | 180.0° |
| H21C | C2 | C5 | H51C | 171.4° | 180.0° |
| H21C | C2 | C5 | H52C | 51.8° | 60.0° |
| H22C | C2 | C5 | H51C | 68.2° | 60.1° |
| H22C | C2 | C5 | H52C | 172.2° | 180.0° |
| H4 | C4 | C3 | H3 | 1.0° | 0.0° |
| H6 | C6 | C7 | H7 | 0.6° | 0.0° |
| H9 | C9 | C10 | HA | 0.5° | 0.0° |
| H13 | C13 | C12 | H12 | 0.4° | 0.0° |
