W9D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O30 | C27 | doub | 1.22Å | 1.21Å | |
| C27 | O26 | sing | 1.34Å | 1.37Å | |
| C27 | C17 | sing | 1.47Å | 1.47Å | |
| O26 | C25 | sing | 1.45Å | 1.48Å | |
| C17 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | C25 | sing | 1.53Å | 1.52Å | |
| C25 | C16 | sing | 1.51Å | 1.51Å | |
| C25 | C29 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | doub | 1.37Å | 1.38Å | Aromatic |
| C19 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | N9 | sing | 1.39Å | 1.41Å | |
| N9 | C4 | sing | 1.38Å | 1.36Å | |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | N5 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| N5 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| C12 | C10 | sing | 1.51Å | 1.52Å | |
| C12 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | N8 | sing | 1.47Å | 1.45Å | |
| N3 | C2 | doub | 1.32Å | 1.33Å | Aromatic |
| C11 | O13 | sing | 1.43Å | 1.42Å | |
| C6 | N8 | sing | 1.38Å | 1.35Å | |
| C6 | C1 | doub | 1.41Å | 1.43Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.46Å | |
| C7 | O31 | sing | 1.35Å | 1.37Å | Aromatic |
| C7 | N34 | doub | 1.31Å | 1.29Å | Aromatic |
| O31 | C32 | sing | 1.35Å | 1.35Å | Aromatic |
| N34 | N33 | sing | 1.29Å | 1.39Å | Aromatic |
| C32 | N33 | doub | 1.30Å | 1.34Å | Aromatic |
| C18 | H43 | sing | 1.08Å | 1.08Å | |
| C15 | H42 | sing | 1.08Å | 1.08Å | |
| C19 | H44 | sing | 1.08Å | 1.08Å | |
| C20 | H45 | sing | 1.08Å | 1.08Å | |
| C21 | H46 | sing | 1.08Å | 1.08Å | |
| C22 | H47 | sing | 1.08Å | 1.08Å | |
| C23 | H48 | sing | 1.08Å | 1.08Å | |
| C24 | H49 | sing | 1.08Å | 1.08Å | |
| C11 | H39 | sing | 1.09Å | 1.10Å | |
| C11 | H40 | sing | 1.09Å | 1.10Å | |
| C2 | H35 | sing | 1.08Å | 1.08Å | |
| N8 | H36 | sing | 0.97Å | 1.00Å | |
| N9 | H37 | sing | 0.97Å | 1.00Å | |
| C10 | H38 | sing | 1.09Å | 1.10Å | |
| O13 | H41 | sing | 0.97Å | 0.95Å | |
| C28 | H52 | sing | 1.09Å | 1.10Å | |
| C28 | H50 | sing | 1.09Å | 1.10Å | |
| C28 | H51 | sing | 1.09Å | 1.10Å | |
| C29 | H53 | sing | 1.09Å | 1.10Å | |
| C29 | H54 | sing | 1.09Å | 1.10Å | |
| C29 | H55 | sing | 1.09Å | 1.10Å | |
| C32 | H56 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O30 | C27 | O26 | 121.3° | 124.9° |
| O30 | C27 | C17 | 130.2° | 124.8° |
| O26 | C27 | C17 | 108.2° | 110.3° |
| C27 | O26 | C25 | 111.1° | 109.0° |
| C27 | C17 | C18 | 131.5° | 132.5° |
| C27 | C17 | C16 | 108.3° | 108.0° |
| O26 | C25 | C28 | 107.7° | 110.1° |
| O26 | C25 | C16 | 102.5° | 106.4° |
| O26 | C25 | C29 | 107.6° | 110.1° |
| C18 | C17 | C16 | 120.2° | 119.6° |
| C17 | C18 | C19 | 119.3° | 119.9° |
| C17 | C18 | H43 | 120.4° | 120.0° |
| C17 | C16 | C25 | 109.7° | 106.3° |
| C17 | C16 | C15 | 120.8° | 120.4° |
| C18 | C19 | C14 | 120.5° | 120.3° |
| C19 | C18 | H43 | 120.3° | 120.1° |
| C18 | C19 | H44 | 119.7° | 119.9° |
| C28 | C25 | C16 | 113.4° | 110.1° |
| C28 | C25 | C29 | 112.1° | 110.1° |
| C25 | C28 | H52 | 109.5° | 109.4° |
| C25 | C28 | H50 | 109.5° | 109.5° |
| C25 | C28 | H51 | 109.5° | 109.5° |
| C16 | C25 | C29 | 112.8° | 110.1° |
| C25 | C16 | C15 | 129.4° | 133.3° |
| C25 | C29 | H53 | 109.5° | 109.5° |
| C25 | C29 | H54 | 109.5° | 109.4° |
| C25 | C29 | H55 | 109.4° | 109.5° |
| C16 | C15 | C14 | 119.4° | 119.9° |
| C16 | C15 | H42 | 120.3° | 120.1° |
| C19 | C14 | C15 | 119.7° | 120.0° |
| C19 | C14 | N9 | 118.0° | 120.0° |
| C14 | C19 | H44 | 119.7° | 119.8° |
| C15 | C14 | N9 | 122.2° | 120.0° |
| C14 | C15 | H42 | 120.3° | 120.0° |
| C14 | N9 | C4 | 133.5° | 120.0° |
| C14 | N9 | H37 | 113.3° | 120.0° |
| N9 | C4 | N5 | 118.9° | 119.0° |
| N9 | C4 | N3 | 114.7° | 119.0° |
| C4 | N9 | H37 | 113.3° | 120.0° |
| C20 | C21 | C22 | 120.1° | 120.0° |
| C21 | C20 | C12 | 120.9° | 120.0° |
| C21 | C20 | H45 | 119.5° | 120.0° |
| C20 | C21 | H46 | 119.9° | 120.0° |
| C21 | C22 | C23 | 119.7° | 120.0° |
| C22 | C21 | H46 | 120.0° | 120.0° |
| C21 | C22 | H47 | 120.1° | 120.0° |
| C20 | C12 | C10 | 120.2° | 120.0° |
| C20 | C12 | C24 | 118.4° | 120.0° |
| C12 | C20 | H45 | 119.6° | 120.0° |
| C22 | C23 | C24 | 120.3° | 120.0° |
| C23 | C22 | H47 | 120.2° | 120.0° |
| C22 | C23 | H48 | 119.8° | 120.0° |
| N5 | C4 | N3 | 126.4° | 122.0° |
| C4 | N5 | C6 | 118.2° | 120.8° |
| C4 | N3 | C2 | 115.4° | 121.1° |
| N5 | C6 | N8 | 118.2° | 120.6° |
| N5 | C6 | C1 | 120.1° | 118.8° |
| C10 | C12 | C24 | 121.3° | 120.0° |
| C12 | C10 | C11 | 110.4° | 109.5° |
| C12 | C10 | N8 | 113.3° | 109.5° |
| C12 | C10 | H38 | 107.9° | 109.5° |
| C12 | C24 | C23 | 120.5° | 120.0° |
| C12 | C24 | H49 | 119.7° | 120.0° |
| C24 | C23 | H48 | 119.9° | 120.0° |
| C23 | C24 | H49 | 119.7° | 120.0° |
| C11 | C10 | N8 | 108.4° | 109.5° |
| C10 | C11 | O13 | 110.5° | 109.5° |
| C10 | C11 | H39 | 109.2° | 109.4° |
| C10 | C11 | H40 | 109.2° | 109.5° |
| C11 | C10 | H38 | 107.9° | 109.5° |
| C10 | N8 | C6 | 126.1° | 120.0° |
| C10 | N8 | H36 | 105.1° | 119.9° |
| N8 | C10 | H38 | 108.7° | 109.4° |
| N3 | C2 | C1 | 124.3° | 119.1° |
| N3 | C2 | H35 | 117.8° | 120.4° |
| O13 | C11 | H39 | 109.2° | 109.5° |
| O13 | C11 | H40 | 109.2° | 109.5° |
| C11 | O13 | H41 | 109.5° | 114.0° |
| N8 | C6 | C1 | 121.7° | 120.6° |
| C6 | N8 | H36 | 105.2° | 120.1° |
| C6 | C1 | C2 | 115.6° | 118.2° |
| C6 | C1 | C7 | 125.5° | 120.9° |
| C2 | C1 | C7 | 118.8° | 120.9° |
| C1 | C2 | H35 | 117.8° | 120.5° |
| C1 | C7 | O31 | 118.5° | 126.5° |
| C1 | C7 | N34 | 128.5° | 126.4° |
| O31 | C7 | N34 | 113.0° | 107.2° |
| C7 | O31 | C32 | 103.7° | 106.4° |
| C7 | N34 | N33 | 106.1° | 109.3° |
| O31 | C32 | N33 | 110.1° | 107.6° |
| O31 | C32 | H56 | 124.9° | 126.1° |
| N34 | N33 | C32 | 107.1° | 109.6° |
| N33 | C32 | H56 | 125.0° | 126.2° |
| H39 | C11 | H40 | 109.5° | 109.5° |
| H52 | C28 | H50 | 109.4° | 109.4° |
| H52 | C28 | H51 | 109.4° | 109.5° |
| H50 | C28 | H51 | 109.5° | 109.5° |
| H53 | C29 | H54 | 109.4° | 109.4° |
| H53 | C29 | H55 | 109.5° | 109.5° |
| H54 | C29 | H55 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O30 | C27 | O26 | C17 | 174.6° | 180.0° |
| O30 | C27 | O26 | C25 | 171.5° | 179.9° |
| O30 | C27 | C17 | C18 | 6.2° | 0.0° |
| O30 | C27 | C17 | C16 | 172.9° | 180.0° |
| O26 | C27 | C17 | C18 | 179.8° | 180.0° |
| O26 | C27 | C17 | C16 | 1.1° | 0.0° |
| C27 | O26 | C25 | C28 | 123.5° | 119.2° |
| C27 | O26 | C25 | C16 | 3.6° | 0.0° |
| C27 | O26 | C25 | C29 | 115.5° | 119.2° |
| C17 | C27 | O26 | C25 | 3.1° | 0.0° |
| C27 | C17 | C18 | C16 | 179.0° | 180.0° |
| C27 | C17 | C18 | C19 | 178.2° | 180.0° |
| C27 | C17 | C16 | C25 | 1.2° | 0.0° |
| C27 | C17 | C16 | C15 | 179.0° | 179.9° |
| C27 | C17 | C18 | H43 | 1.8° | 0.3° |
| O26 | C25 | C16 | C17 | 2.9° | 0.0° |
| O26 | C25 | C28 | C16 | 112.7° | 116.9° |
| O26 | C25 | C28 | C29 | 118.1° | 121.6° |
| O26 | C25 | C16 | C29 | 115.4° | 119.2° |
| O26 | C25 | C16 | C15 | 179.5° | 179.9° |
| O26 | C25 | C28 | H52 | 180.0° | 177.0° |
| O26 | C25 | C28 | H50 | 60.0° | 63.1° |
| O26 | C25 | C28 | H51 | 60.0° | 57.0° |
| O26 | C25 | C29 | H53 | 180.0° | 56.9° |
| O26 | C25 | C29 | H54 | 60.0° | 63.0° |
| O26 | C25 | C29 | H55 | 60.0° | 177.0° |
| C17 | C18 | C19 | H43 | 180.0° | 179.8° |
| C18 | C17 | C16 | C25 | 178.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.2° | 0.1° |
| C17 | C18 | C19 | C14 | 0.5° | 0.0° |
| C17 | C18 | C19 | H44 | 179.5° | 179.7° |
| C16 | C17 | C18 | C19 | 0.8° | 0.0° |
| C17 | C16 | C25 | C28 | 118.7° | 119.3° |
| C17 | C16 | C25 | C15 | 177.6° | 179.9° |
| C17 | C16 | C25 | C29 | 112.5° | 119.2° |
| C17 | C16 | C15 | C14 | 0.8° | 0.0° |
| C16 | C17 | C18 | H43 | 179.2° | 179.7° |
| C17 | C16 | C15 | H42 | 179.2° | 180.0° |
| C18 | C19 | C14 | H44 | 180.0° | 179.7° |
| C18 | C19 | C14 | C15 | 0.4° | 0.0° |
| C18 | C19 | C14 | N9 | 179.1° | 180.0° |
| C28 | C25 | C16 | C29 | 128.8° | 121.5° |
| C28 | C25 | C16 | C15 | 63.8° | 60.8° |
| C25 | C28 | H52 | H50 | 120.0° | 120.0° |
| C25 | C28 | H52 | H51 | 120.0° | 120.1° |
| C25 | C28 | H50 | H51 | 120.0° | 120.1° |
| C28 | C25 | C29 | H53 | 61.8° | 178.5° |
| C28 | C25 | C29 | H54 | 178.2° | 58.5° |
| C28 | C25 | C29 | H55 | 58.2° | 61.5° |
| C25 | C16 | C15 | C14 | 176.6° | 179.9° |
| C25 | C16 | C15 | H42 | 3.5° | 0.1° |
| C16 | C25 | C28 | H52 | 67.3° | 60.0° |
| C16 | C25 | C28 | H50 | 172.7° | 180.0° |
| C16 | C25 | C28 | H51 | 52.7° | 60.0° |
| C16 | C25 | C29 | H53 | 67.7° | 60.0° |
| C16 | C25 | C29 | H54 | 52.3° | 180.0° |
| C16 | C25 | C29 | H55 | 172.3° | 60.0° |
| C29 | C25 | C16 | C15 | 65.1° | 60.7° |
| C29 | C25 | C28 | H52 | 61.9° | 61.4° |
| C29 | C25 | C28 | H50 | 58.1° | 58.5° |
| C29 | C25 | C28 | H51 | 178.2° | 178.6° |
| C25 | C29 | H53 | H54 | 120.0° | 120.0° |
| C25 | C29 | H53 | H55 | 120.0° | 120.0° |
| C25 | C29 | H54 | H55 | 120.0° | 120.0° |
| C16 | C15 | C14 | C19 | 1.0° | 0.0° |
| C16 | C15 | C14 | H42 | 180.0° | 180.0° |
| C16 | C15 | C14 | N9 | 179.7° | 180.0° |
| C19 | C14 | C15 | N9 | 178.7° | 180.0° |
| C19 | C14 | N9 | C4 | 158.4° | 146.3° |
| C14 | C19 | C18 | H43 | 179.4° | 179.8° |
| C19 | C14 | C15 | H42 | 179.0° | 180.0° |
| C19 | C14 | N9 | H37 | 21.6° | 33.6° |
| C15 | C14 | N9 | C4 | 22.9° | 33.7° |
| C15 | C14 | C19 | H44 | 179.6° | 179.7° |
| C15 | C14 | N9 | H37 | 157.1° | 146.4° |
| C14 | N9 | C4 | H37 | 180.0° | 179.9° |
| C14 | N9 | C4 | N5 | 2.9° | 174.4° |
| C14 | N9 | C4 | N3 | 177.4° | 5.8° |
| N9 | C14 | C15 | H42 | 0.3° | 0.0° |
| N9 | C14 | C19 | H44 | 0.9° | 0.3° |
| N9 | C4 | N5 | N3 | 179.6° | 179.8° |
| N9 | C4 | N5 | C6 | 178.9° | 180.0° |
| N9 | C4 | N3 | C2 | 179.6° | 179.7° |
| C20 | C21 | C22 | H46 | 180.0° | 179.9° |
| C21 | C20 | C12 | H45 | 180.0° | 179.8° |
| C20 | C21 | C22 | C23 | 0.2° | 0.0° |
| C21 | C20 | C12 | C10 | 175.4° | 179.8° |
| C21 | C20 | C12 | C24 | 1.1° | 0.1° |
| C20 | C21 | C22 | H47 | 179.8° | 180.0° |
| C22 | C21 | C20 | C12 | 0.7° | 0.1° |
| C21 | C22 | C23 | H47 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C22 | C21 | C20 | H45 | 179.3° | 179.8° |
| C21 | C22 | C23 | H48 | 179.9° | 179.9° |
| C20 | C12 | C10 | C24 | 176.4° | 179.7° |
| C20 | C12 | C24 | C23 | 1.0° | 0.0° |
| C20 | C12 | C10 | C11 | 58.8° | 100.0° |
| C20 | C12 | C10 | N8 | 179.3° | 139.9° |
| C12 | C20 | C21 | H46 | 179.3° | 180.0° |
| C20 | C12 | C24 | H49 | 178.9° | 179.9° |
| C20 | C12 | C10 | H38 | 58.9° | 20.0° |
| C22 | C23 | C24 | C12 | 0.6° | 0.0° |
| C22 | C23 | C24 | H48 | 180.0° | 179.9° |
| C23 | C22 | C21 | H46 | 179.8° | 180.0° |
| C22 | C23 | C24 | H49 | 179.4° | 180.0° |
| N5 | C4 | N3 | C2 | 0.8° | 0.1° |
| C4 | N5 | C6 | N8 | 176.5° | 179.9° |
| C4 | N5 | C6 | C1 | 1.3° | 0.4° |
| N5 | C4 | N9 | H37 | 177.1° | 5.7° |
| N3 | C4 | N5 | C6 | 0.7° | 0.2° |
| C4 | N3 | C2 | C1 | 1.8° | 0.0° |
| C4 | N3 | C2 | H35 | 178.2° | 179.9° |
| N3 | C4 | N9 | H37 | 2.6° | 174.1° |
| N5 | C6 | N8 | C10 | 4.5° | 0.0° |
| N5 | C6 | N8 | C1 | 177.7° | 179.5° |
| N5 | C6 | C1 | C2 | 0.4° | 0.5° |
| N5 | C6 | C1 | C7 | 177.8° | 179.8° |
| N5 | C6 | N8 | H36 | 117.7° | 180.0° |
| C10 | C12 | C24 | C23 | 175.5° | 179.7° |
| C12 | C10 | C11 | N8 | 124.7° | 120.0° |
| C12 | C10 | C11 | H38 | 117.7° | 120.0° |
| C12 | C10 | N8 | H38 | 120.0° | 120.0° |
| C12 | C10 | C11 | O13 | 62.7° | 55.0° |
| C12 | C10 | N8 | C6 | 92.4° | 155.0° |
| C10 | C12 | C20 | H45 | 4.6° | 0.1° |
| C10 | C12 | C24 | H49 | 4.6° | 0.3° |
| C12 | C10 | C11 | H39 | 177.2° | 175.0° |
| C12 | C10 | C11 | H40 | 57.5° | 65.0° |
| C12 | C10 | N8 | H36 | 145.3° | 25.0° |
| C12 | C24 | C23 | H49 | 180.0° | 180.0° |
| C24 | C12 | C10 | C11 | 117.6° | 80.3° |
| C24 | C12 | C10 | N8 | 4.2° | 39.7° |
| C24 | C12 | C20 | H45 | 178.9° | 179.7° |
| C12 | C24 | C23 | H48 | 179.5° | 179.9° |
| C24 | C12 | C10 | H38 | 124.7° | 159.7° |
| C24 | C23 | C22 | H47 | 179.9° | 180.0° |
| C11 | C10 | N8 | H38 | 117.0° | 120.0° |
| C10 | C11 | O13 | H39 | 120.1° | 120.0° |
| C10 | C11 | O13 | H40 | 120.2° | 120.0° |
| C11 | C10 | N8 | C6 | 144.6° | 85.0° |
| C10 | C11 | H39 | H40 | 119.6° | 120.0° |
| C11 | C10 | N8 | H36 | 22.4° | 95.0° |
| C10 | C11 | O13 | H41 | 180.0° | 179.9° |
| N8 | C10 | C11 | O13 | 62.0° | 65.0° |
| C10 | N8 | C6 | H36 | 122.2° | 180.0° |
| C10 | N8 | C6 | C1 | 177.7° | 179.5° |
| N8 | C10 | C11 | H39 | 58.1° | 55.0° |
| N8 | C10 | C11 | H40 | 177.8° | 175.0° |
| N3 | C2 | C1 | C6 | 1.2° | 0.2° |
| N3 | C2 | C1 | H35 | 180.0° | 180.0° |
| N3 | C2 | C1 | C7 | 176.4° | 180.0° |
| O13 | C11 | H39 | H40 | 119.5° | 120.0° |
| O13 | C11 | C10 | H38 | 179.6° | 175.0° |
| N8 | C6 | C1 | C2 | 177.2° | 180.0° |
| N8 | C6 | C1 | C7 | 0.1° | 0.3° |
| C6 | N8 | C10 | H38 | 27.6° | 35.0° |
| C6 | C1 | C2 | C7 | 177.6° | 179.7° |
| C6 | C1 | C7 | O31 | 11.7° | 179.7° |
| C6 | C1 | C7 | N34 | 165.9° | 0.6° |
| C6 | C1 | C2 | H35 | 178.8° | 179.8° |
| C1 | C6 | N8 | H36 | 60.0° | 0.5° |
| C2 | C1 | C7 | O31 | 171.0° | 0.0° |
| C2 | C1 | C7 | N34 | 11.4° | 179.7° |
| C1 | C7 | O31 | N34 | 178.0° | 179.8° |
| C1 | C7 | O31 | C32 | 177.7° | 180.0° |
| C1 | C7 | N34 | N33 | 177.4° | 179.9° |
| C7 | C1 | C2 | H35 | 3.6° | 0.1° |
| O31 | C7 | N34 | N33 | 0.3° | 0.3° |
| C7 | O31 | C32 | N33 | 0.0° | 0.0° |
| C7 | O31 | C32 | H56 | 180.0° | 180.0° |
| N34 | C7 | O31 | C32 | 0.2° | 0.2° |
| C7 | N34 | N33 | C32 | 0.3° | 0.3° |
| O31 | C32 | N33 | N34 | 0.2° | 0.2° |
| O31 | C32 | N33 | H56 | 180.0° | 180.0° |
| N34 | N33 | C32 | H56 | 179.8° | 179.8° |
| H43 | C18 | C19 | H44 | 0.5° | 0.0° |
| H45 | C20 | C21 | H46 | 0.7° | 0.2° |
| H46 | C21 | C22 | H47 | 0.2° | 0.1° |
| H47 | C22 | C23 | H48 | 0.1° | 0.0° |
| H48 | C23 | C24 | H49 | 0.6° | 0.1° |
| H39 | C11 | C10 | H38 | 59.5° | 65.0° |
| H39 | C11 | O13 | H41 | 59.9° | 60.0° |
| H40 | C11 | C10 | H38 | 60.2° | 55.0° |
| H40 | C11 | O13 | H41 | 59.8° | 60.1° |
| H36 | N8 | C10 | H38 | 94.7° | 145.0° |
| H52 | C28 | H50 | H51 | 119.9° | 120.0° |
| H53 | C29 | H54 | H55 | 120.0° | 120.0° |
