WK3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| C16 | N3 | sing | 1.47Å | 1.52Å | |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| N6 | C7 | sing | 1.40Å | 1.42Å | |
| N6 | C5 | sing | 1.35Å | 1.35Å | |
| C4 | N3 | sing | 1.47Å | 1.51Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C2 | N3 | sing | 1.47Å | 1.52Å | |
| C13 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| N3 | C18 | sing | 1.47Å | 1.53Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | O15 | doub | 1.21Å | 1.23Å | |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | HC1A | sing | 1.09Å | 1.10Å | |
| C1 | HC1C | sing | 1.09Å | 1.10Å | |
| C1 | HC1B | sing | 1.09Å | 1.10Å | |
| C2 | HC2A | sing | 1.09Å | 1.10Å | |
| C2 | HC2B | sing | 1.09Å | 1.10Å | |
| C4 | HC4B | sing | 1.09Å | 1.10Å | |
| C4 | HC4A | sing | 1.09Å | 1.10Å | |
| C9 | HC9A | sing | 1.09Å | 1.10Å | |
| C9 | HC9C | sing | 1.09Å | 1.10Å | |
| C9 | HC9B | sing | 1.09Å | 1.10Å | |
| C10 | HC10 | sing | 1.08Å | 1.08Å | |
| C11 | HC11 | sing | 1.08Å | 1.08Å | |
| C12 | HC12 | sing | 1.08Å | 1.08Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14C | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C17 | H17C | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C20 | HC20 | sing | 1.08Å | 1.08Å | |
| C21 | HC21 | sing | 1.08Å | 1.08Å | |
| C22 | HC22 | sing | 1.08Å | 1.08Å | |
| C23 | HC23 | sing | 1.08Å | 1.08Å | |
| C24 | HC24 | sing | 1.08Å | 1.08Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N3 | 115.3° | 109.5° |
| C2 | C1 | HC1A | 109.5° | 109.4° |
| C2 | C1 | HC1C | 109.5° | 109.4° |
| C2 | C1 | HC1B | 109.5° | 109.5° |
| C1 | C2 | HC2A | 108.0° | 109.5° |
| C1 | C2 | HC2B | 108.0° | 109.5° |
| C17 | C16 | N3 | 115.7° | 109.5° |
| C17 | C16 | H16A | 107.9° | 109.5° |
| C17 | C16 | H16B | 107.9° | 109.4° |
| C16 | C17 | H17C | 109.5° | 109.5° |
| C16 | C17 | H17B | 109.5° | 109.5° |
| C16 | C17 | H17A | 109.4° | 109.4° |
| C16 | N3 | C4 | 108.3° | 109.5° |
| C16 | N3 | C2 | 107.9° | 109.5° |
| C16 | N3 | C18 | 110.6° | 109.5° |
| N3 | C16 | H16A | 107.9° | 109.5° |
| N3 | C16 | H16B | 107.9° | 109.5° |
| C14 | C13 | C7 | 121.6° | 120.0° |
| C14 | C13 | C12 | 120.5° | 120.0° |
| C13 | C14 | H14B | 109.5° | 109.4° |
| C13 | C14 | H14A | 109.5° | 109.5° |
| C13 | C14 | H14C | 109.5° | 109.5° |
| C7 | N6 | C5 | 123.9° | 120.0° |
| N6 | C7 | C13 | 119.0° | 120.1° |
| N6 | C7 | C8 | 119.0° | 120.1° |
| C7 | N6 | HN6 | 118.0° | 120.0° |
| N6 | C5 | C4 | 111.9° | 120.0° |
| N6 | C5 | O15 | 124.1° | 120.0° |
| C5 | N6 | HN6 | 118.1° | 120.0° |
| N3 | C4 | C5 | 115.6° | 109.5° |
| C4 | N3 | C2 | 109.4° | 109.5° |
| C4 | N3 | C18 | 111.7° | 109.4° |
| N3 | C4 | HC4B | 107.9° | 109.5° |
| N3 | C4 | HC4A | 107.9° | 109.5° |
| C4 | C5 | O15 | 123.9° | 120.0° |
| C5 | C4 | HC4B | 107.9° | 109.5° |
| C5 | C4 | HC4A | 107.9° | 109.4° |
| C2 | N3 | C18 | 108.9° | 109.5° |
| N3 | C2 | HC2A | 108.0° | 109.5° |
| N3 | C2 | HC2B | 108.0° | 109.4° |
| C7 | C13 | C12 | 117.9° | 120.0° |
| C13 | C7 | C8 | 121.9° | 119.8° |
| C13 | C12 | C11 | 121.2° | 120.1° |
| C13 | C12 | HC12 | 119.4° | 119.9° |
| C7 | C8 | C9 | 121.6° | 120.0° |
| C7 | C8 | C10 | 118.0° | 120.0° |
| N3 | C18 | C19 | 116.2° | 109.4° |
| N3 | C18 | H18A | 107.8° | 109.5° |
| N3 | C18 | H18B | 107.7° | 109.5° |
| C12 | C11 | C10 | 119.8° | 120.1° |
| C12 | C11 | HC11 | 120.1° | 119.9° |
| C11 | C12 | HC12 | 119.4° | 120.0° |
| C9 | C8 | C10 | 120.4° | 120.1° |
| C8 | C9 | HC9A | 109.5° | 109.5° |
| C8 | C9 | HC9C | 109.5° | 109.5° |
| C8 | C9 | HC9B | 109.5° | 109.5° |
| C8 | C10 | C11 | 121.1° | 120.1° |
| C8 | C10 | HC10 | 119.4° | 120.0° |
| C11 | C10 | HC10 | 119.4° | 120.0° |
| C10 | C11 | HC11 | 120.1° | 120.0° |
| C18 | C19 | C20 | 120.9° | 120.0° |
| C18 | C19 | C24 | 120.7° | 120.0° |
| C19 | C18 | H18A | 107.7° | 109.5° |
| C19 | C18 | H18B | 107.7° | 109.5° |
| C19 | C20 | C21 | 120.7° | 120.0° |
| C20 | C19 | C24 | 118.4° | 120.0° |
| C19 | C20 | HC20 | 119.6° | 120.0° |
| C20 | C21 | C22 | 120.3° | 120.0° |
| C21 | C20 | HC20 | 119.7° | 120.0° |
| C20 | C21 | HC21 | 119.9° | 120.1° |
| C19 | C24 | C23 | 120.6° | 120.0° |
| C19 | C24 | HC24 | 119.7° | 120.0° |
| C21 | C22 | C23 | 119.7° | 120.0° |
| C22 | C21 | HC21 | 119.8° | 120.0° |
| C21 | C22 | HC22 | 120.2° | 120.0° |
| C24 | C23 | C22 | 120.3° | 120.0° |
| C24 | C23 | HC23 | 119.9° | 120.0° |
| C23 | C24 | HC24 | 119.7° | 120.0° |
| C23 | C22 | HC22 | 120.2° | 120.0° |
| C22 | C23 | HC23 | 119.9° | 120.0° |
| HC1A | C1 | HC1C | 109.5° | 109.5° |
| HC1A | C1 | HC1B | 109.5° | 109.5° |
| HC1C | C1 | HC1B | 109.5° | 109.5° |
| HC2A | C2 | HC2B | 109.5° | 109.5° |
| HC4B | C4 | HC4A | 109.5° | 109.5° |
| HC9A | C9 | HC9C | 109.5° | 109.4° |
| HC9A | C9 | HC9B | 109.5° | 109.5° |
| HC9C | C9 | HC9B | 109.5° | 109.5° |
| H14B | C14 | H14A | 109.4° | 109.5° |
| H14B | C14 | H14C | 109.5° | 109.5° |
| H14A | C14 | H14C | 109.5° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.5° |
| H17C | C17 | H17B | 109.4° | 109.5° |
| H17C | C17 | H17A | 109.5° | 109.5° |
| H17B | C17 | H17A | 109.5° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N3 | C16 | 60.8° | 174.8° |
| C1 | C2 | N3 | C4 | 56.8° | 54.8° |
| C1 | C2 | N3 | HC2A | 120.8° | 120.0° |
| C1 | C2 | N3 | HC2B | 120.9° | 120.0° |
| C1 | C2 | N3 | C18 | 179.1° | 65.2° |
| C2 | C1 | HC1A | HC1C | 120.0° | 119.9° |
| C2 | C1 | HC1A | HC1B | 120.0° | 120.0° |
| C2 | C1 | HC1C | HC1B | 120.0° | 120.0° |
| C1 | C2 | HC2A | HC2B | 117.3° | 120.0° |
| C17 | C16 | N3 | H16A | 120.9° | 120.0° |
| C17 | C16 | N3 | H16B | 120.9° | 120.0° |
| C17 | C16 | N3 | C4 | 168.3° | 56.8° |
| C17 | C16 | N3 | C2 | 49.9° | 176.8° |
| C17 | C16 | N3 | C18 | 69.1° | 63.2° |
| C17 | C16 | H16A | H16B | 117.2° | 120.0° |
| C16 | C17 | H17C | H17B | 120.0° | 120.0° |
| C16 | C17 | H17C | H17A | 120.0° | 120.0° |
| C16 | C17 | H17B | H17A | 120.0° | 120.0° |
| C16 | N3 | C4 | C2 | 117.4° | 120.0° |
| C16 | N3 | C4 | C18 | 122.1° | 120.0° |
| C16 | N3 | C4 | C5 | 169.2° | 61.0° |
| C16 | N3 | C2 | C18 | 120.1° | 120.1° |
| C16 | N3 | C18 | C19 | 64.1° | 60.0° |
| C16 | N3 | C2 | HC2A | 60.0° | 54.7° |
| C16 | N3 | C2 | HC2B | 178.3° | 65.2° |
| C16 | N3 | C4 | HC4B | 48.3° | 179.0° |
| C16 | N3 | C4 | HC4A | 69.9° | 59.0° |
| N3 | C16 | H16A | H16B | 117.2° | 120.0° |
| N3 | C16 | C17 | H17C | 180.0° | 60.0° |
| N3 | C16 | C17 | H17B | 60.0° | 180.0° |
| N3 | C16 | C17 | H17A | 60.0° | 60.0° |
| C16 | N3 | C18 | H18A | 56.8° | 60.0° |
| C16 | N3 | C18 | H18B | 174.9° | 180.0° |
| C14 | C13 | C7 | N6 | 6.3° | 0.2° |
| C14 | C13 | C7 | C12 | 179.7° | 180.0° |
| C14 | C13 | C7 | C8 | 178.1° | 180.0° |
| C14 | C13 | C12 | C11 | 179.5° | 179.9° |
| C14 | C13 | C12 | HC12 | 0.5° | 0.0° |
| C13 | C14 | H14B | H14A | 120.0° | 120.0° |
| C13 | C14 | H14B | H14C | 120.0° | 120.0° |
| C13 | C14 | H14A | H14C | 120.0° | 120.0° |
| C7 | N6 | C5 | HN6 | 180.0° | 179.9° |
| C7 | N6 | C5 | C4 | 137.2° | 175.4° |
| N6 | C7 | C13 | C8 | 175.5° | 179.8° |
| N6 | C7 | C13 | C12 | 174.0° | 179.8° |
| N6 | C7 | C8 | C9 | 8.2° | 0.2° |
| N6 | C7 | C8 | C10 | 172.9° | 179.7° |
| C7 | N6 | C5 | O15 | 41.2° | 4.6° |
| N6 | C5 | C4 | N3 | 140.9° | 177.2° |
| N6 | C5 | C4 | O15 | 178.4° | 180.0° |
| C5 | N6 | C7 | C13 | 118.3° | 127.9° |
| C5 | N6 | C7 | C8 | 66.0° | 51.8° |
| N6 | C5 | C4 | HC4B | 20.0° | 57.2° |
| N6 | C5 | C4 | HC4A | 98.2° | 62.8° |
| N3 | C4 | C5 | HC4B | 120.9° | 120.0° |
| N3 | C4 | C5 | HC4A | 120.9° | 120.0° |
| C4 | N3 | C2 | C18 | 122.3° | 120.0° |
| N3 | C4 | C5 | O15 | 40.8° | 2.9° |
| C4 | N3 | C18 | C19 | 56.6° | 180.0° |
| C4 | N3 | C2 | HC2A | 177.7° | 65.3° |
| C4 | N3 | C2 | HC2B | 64.1° | 174.8° |
| N3 | C4 | HC4B | HC4A | 117.2° | 120.0° |
| C4 | N3 | C16 | H16A | 47.4° | 176.8° |
| C4 | N3 | C16 | H16B | 70.9° | 63.2° |
| C4 | N3 | C18 | H18A | 177.5° | 60.0° |
| C4 | N3 | C18 | H18B | 64.4° | 60.0° |
| C5 | C4 | N3 | C2 | 51.8° | 59.0° |
| C5 | C4 | N3 | C18 | 68.7° | 179.0° |
| C5 | C4 | HC4B | HC4A | 117.2° | 119.9° |
| C4 | C5 | N6 | HN6 | 42.8° | 4.5° |
| C2 | N3 | C18 | C19 | 177.5° | 60.0° |
| N3 | C2 | C1 | HC1A | 180.0° | 180.0° |
| N3 | C2 | C1 | HC1C | 60.0° | 60.0° |
| N3 | C2 | C1 | HC1B | 60.0° | 60.0° |
| N3 | C2 | HC2A | HC2B | 117.3° | 119.9° |
| C2 | N3 | C4 | HC4B | 69.1° | 61.0° |
| C2 | N3 | C4 | HC4A | 172.7° | 179.0° |
| C2 | N3 | C16 | H16A | 71.0° | 63.2° |
| C2 | N3 | C16 | H16B | 170.8° | 56.8° |
| C2 | N3 | C18 | H18A | 61.6° | 180.0° |
| C2 | N3 | C18 | H18B | 56.5° | 60.0° |
| C7 | C13 | C12 | C11 | 0.8° | 0.1° |
| C13 | C7 | C8 | C9 | 176.3° | 180.0° |
| C13 | C7 | C8 | C10 | 2.6° | 0.0° |
| C7 | C13 | C12 | HC12 | 179.2° | 180.0° |
| C7 | C13 | C14 | H14B | 90.2° | 94.9° |
| C7 | C13 | C14 | H14A | 149.8° | 145.2° |
| C7 | C13 | C14 | H14C | 29.8° | 25.1° |
| C13 | C7 | N6 | HN6 | 61.7° | 52.1° |
| C12 | C13 | C7 | C8 | 1.6° | 0.0° |
| C13 | C12 | C11 | HC12 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 2.0° | 0.0° |
| C13 | C12 | C11 | HC11 | 178.0° | 180.0° |
| C12 | C13 | C14 | H14B | 90.1° | 85.1° |
| C12 | C13 | C14 | H14A | 29.8° | 34.9° |
| C12 | C13 | C14 | H14C | 149.8° | 154.9° |
| C7 | C8 | C9 | C10 | 178.8° | 180.0° |
| C7 | C8 | C10 | C11 | 1.4° | 0.0° |
| C7 | C8 | C9 | HC9A | 89.4° | 98.0° |
| C7 | C8 | C9 | HC9C | 150.6° | 142.1° |
| C7 | C8 | C9 | HC9B | 30.6° | 22.1° |
| C7 | C8 | C10 | HC10 | 178.6° | 180.0° |
| C8 | C7 | N6 | HN6 | 114.0° | 128.1° |
| N3 | C18 | C19 | H18A | 121.0° | 120.0° |
| N3 | C18 | C19 | H18B | 121.0° | 120.0° |
| N3 | C18 | C19 | C20 | 90.1° | 89.8° |
| N3 | C18 | C19 | C24 | 90.7° | 90.0° |
| C18 | N3 | C2 | HC2A | 60.1° | 174.8° |
| C18 | N3 | C2 | HC2B | 58.2° | 54.8° |
| C18 | N3 | C4 | HC4B | 170.4° | 59.0° |
| C18 | N3 | C4 | HC4A | 52.2° | 61.0° |
| C18 | N3 | C16 | H16A | 170.0° | 56.8° |
| C18 | N3 | C16 | H16B | 51.8° | 176.8° |
| N3 | C18 | H18A | H18B | 116.9° | 120.0° |
| C12 | C11 | C10 | C8 | 0.9° | 0.0° |
| C12 | C11 | C10 | HC11 | 180.0° | 180.0° |
| C12 | C11 | C10 | HC10 | 179.2° | 180.0° |
| C9 | C8 | C10 | C11 | 177.5° | 180.0° |
| C8 | C9 | HC9A | HC9C | 120.0° | 119.9° |
| C8 | C9 | HC9A | HC9B | 120.0° | 120.1° |
| C8 | C9 | HC9C | HC9B | 120.0° | 120.1° |
| C9 | C8 | C10 | HC10 | 2.5° | 0.0° |
| C8 | C10 | C11 | HC10 | 180.0° | 180.0° |
| C10 | C8 | C9 | HC9A | 89.4° | 82.0° |
| C10 | C8 | C9 | HC9C | 30.6° | 37.9° |
| C10 | C8 | C9 | HC9B | 150.6° | 158.0° |
| C8 | C10 | C11 | HC11 | 179.1° | 180.0° |
| O15 | C5 | C4 | HC4B | 161.7° | 122.9° |
| O15 | C5 | C4 | HC4A | 80.1° | 117.2° |
| O15 | C5 | N6 | HN6 | 138.8° | 175.4° |
| C10 | C11 | C12 | HC12 | 178.0° | 180.0° |
| C18 | C19 | C20 | C24 | 179.2° | 179.8° |
| C18 | C19 | C20 | C21 | 178.2° | 179.9° |
| C18 | C19 | C24 | C23 | 177.7° | 179.8° |
| C19 | C18 | H18A | H18B | 116.9° | 120.0° |
| C18 | C19 | C20 | HC20 | 1.8° | 0.0° |
| C18 | C19 | C24 | HC24 | 2.4° | 0.1° |
| C19 | C20 | C21 | HC20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.4° | 0.1° |
| C20 | C19 | C24 | C23 | 3.2° | 0.4° |
| C20 | C19 | C18 | H18A | 30.9° | 30.2° |
| C20 | C19 | C18 | H18B | 148.9° | 150.2° |
| C19 | C20 | C21 | HC21 | 179.6° | 180.0° |
| C20 | C19 | C24 | HC24 | 176.8° | 179.7° |
| C21 | C20 | C19 | C24 | 2.6° | 0.3° |
| C20 | C21 | C22 | HC21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 1.3° | 0.1° |
| C20 | C21 | C22 | HC22 | 178.7° | 180.0° |
| C19 | C24 | C23 | HC24 | 180.0° | 179.9° |
| C19 | C24 | C23 | C22 | 1.5° | 0.4° |
| C24 | C19 | C18 | H18A | 148.3° | 150.0° |
| C24 | C19 | C18 | H18B | 30.2° | 30.0° |
| C24 | C19 | C20 | HC20 | 177.4° | 179.8° |
| C19 | C24 | C23 | HC23 | 178.5° | 179.8° |
| C21 | C22 | C23 | C24 | 0.8° | 0.3° |
| C21 | C22 | C23 | HC22 | 180.0° | 179.9° |
| C22 | C21 | C20 | HC20 | 179.6° | 180.0° |
| C21 | C22 | C23 | HC23 | 179.2° | 179.9° |
| C24 | C23 | C22 | HC23 | 180.0° | 179.8° |
| C24 | C23 | C22 | HC22 | 179.2° | 179.8° |
| C23 | C22 | C21 | HC21 | 178.7° | 180.0° |
| C22 | C23 | C24 | HC24 | 178.5° | 179.7° |
| HC1A | C1 | HC1C | HC1B | 120.0° | 120.1° |
| HC1A | C1 | C2 | HC2A | 59.1° | 60.0° |
| HC1A | C1 | C2 | HC2B | 59.2° | 60.0° |
| HC1C | C1 | C2 | HC2A | 60.9° | 60.0° |
| HC1C | C1 | C2 | HC2B | 179.2° | 180.0° |
| HC1B | C1 | C2 | HC2A | 179.2° | 180.0° |
| HC1B | C1 | C2 | HC2B | 60.9° | 59.9° |
| HC9A | C9 | HC9C | HC9B | 120.0° | 119.9° |
| HC10 | C10 | C11 | HC11 | 0.8° | 0.0° |
| HC11 | C11 | C12 | HC12 | 2.0° | 0.0° |
| H14B | C14 | H14A | H14C | 120.0° | 120.0° |
| H16A | C16 | C17 | H17C | 59.1° | 180.0° |
| H16A | C16 | C17 | H17B | 60.9° | 60.0° |
| H16A | C16 | C17 | H17A | 179.1° | 60.0° |
| H16B | C16 | C17 | H17C | 59.1° | 60.0° |
| H16B | C16 | C17 | H17B | 179.1° | 60.0° |
| H16B | C16 | C17 | H17A | 60.9° | 180.0° |
| H17C | C17 | H17B | H17A | 120.0° | 120.0° |
| HC20 | C20 | C21 | HC21 | 0.4° | 0.1° |
| HC21 | C21 | C22 | HC22 | 1.3° | 0.1° |
| HC22 | C22 | C23 | HC23 | 0.8° | 0.0° |
| HC23 | C23 | C24 | HC24 | 1.5° | 0.1° |
