WJU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.36Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.36Å | 1.36Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | N7 | sing | 1.34Å | 1.41Å | Aromatic |
| N7 | C8 | doub | 1.31Å | 1.35Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | C10 | sing | 1.42Å | 1.45Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.44Å | |
| C11 | C12 | doub | 1.40Å | 1.35Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.35Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.44Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C17 | sing | 1.47Å | 1.47Å | |
| C8 | N18 | sing | 1.39Å | 1.37Å | |
| N18 | C20 | sing | 1.47Å | 1.41Å | |
| C20 | C21 | sing | 1.53Å | 1.39Å | |
| C21 | C22 | sing | 1.53Å | 1.46Å | |
| C22 | C23 | sing | 1.53Å | 1.56Å | |
| N18 | C24 | sing | 1.47Å | 1.44Å | |
| C23 | C24 | sing | 1.53Å | 1.55Å | |
| C17 | N25 | doub | 1.30Å | 1.38Å | |
| N25 | N26 | sing | 1.40Å | 1.39Å | |
| N26 | C27 | sing | 1.35Å | 1.46Å | |
| C17 | O28 | sing | 1.35Å | 1.32Å | |
| C27 | O28 | sing | 1.34Å | 1.42Å | |
| C27 | O29 | doub | 1.22Å | 1.25Å | |
| C13 | H34 | sing | 1.08Å | 1.08Å | |
| C15 | H36 | sing | 1.08Å | 1.08Å | |
| C16 | H37 | sing | 1.08Å | 1.08Å | |
| C20 | H38 | sing | 1.09Å | 1.10Å | |
| C20 | H39 | sing | 1.09Å | 1.10Å | |
| C21 | H40 | sing | 1.09Å | 1.10Å | |
| C21 | H41 | sing | 1.09Å | 1.10Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å | |
| C22 | H43 | sing | 1.09Å | 1.10Å | |
| C23 | H44 | sing | 1.09Å | 1.10Å | |
| C23 | H45 | sing | 1.09Å | 1.10Å | |
| C24 | H46 | sing | 1.09Å | 1.10Å | |
| C24 | H47 | sing | 1.09Å | 1.10Å | |
| C2 | H30 | sing | 1.08Å | 1.08Å | |
| C3 | H31 | sing | 1.08Å | 1.08Å | |
| C6 | H32 | sing | 1.08Å | 1.08Å | |
| C12 | H33 | sing | 1.08Å | 1.08Å | |
| C14 | H35 | sing | 1.08Å | 1.08Å | |
| N26 | H48 | sing | 0.97Å | 1.00Å | |
| CL19 | C1 | sing | 1.74Å | 1.72Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 117.7° | 121.0° |
| C2 | C1 | C6 | 121.4° | 120.8° |
| C1 | C2 | H30 | 121.2° | 119.5° |
| C2 | C1 | CL19 | 120.8° | 119.6° |
| C2 | C3 | C4 | 121.0° | 119.8° |
| C3 | C2 | H30 | 121.1° | 119.5° |
| C2 | C3 | H31 | 119.5° | 120.1° |
| C3 | C4 | C5 | 119.8° | 119.1° |
| C3 | C4 | N7 | 117.9° | 120.7° |
| C4 | C3 | H31 | 119.5° | 120.1° |
| C4 | C5 | C6 | 119.7° | 119.7° |
| C5 | C4 | N7 | 122.2° | 120.3° |
| C4 | C5 | C10 | 118.1° | 119.2° |
| C1 | C6 | C5 | 120.3° | 119.7° |
| C1 | C6 | H32 | 119.9° | 120.2° |
| C6 | C1 | CL19 | 117.7° | 119.6° |
| C6 | C5 | C10 | 122.2° | 121.1° |
| C5 | C6 | H32 | 119.8° | 120.1° |
| C4 | N7 | C8 | 119.0° | 122.0° |
| N7 | C8 | C9 | 120.7° | 121.5° |
| N7 | C8 | N18 | 120.8° | 119.3° |
| C8 | C9 | C10 | 121.5° | 119.2° |
| C8 | C9 | C17 | 118.2° | 120.4° |
| C9 | C8 | N18 | 118.4° | 119.3° |
| C5 | C10 | C9 | 118.4° | 117.9° |
| C5 | C10 | C11 | 120.7° | 121.1° |
| C9 | C10 | C11 | 120.9° | 121.0° |
| C10 | C9 | C17 | 120.3° | 120.4° |
| C10 | C11 | C12 | 119.8° | 120.1° |
| C10 | C11 | C16 | 123.3° | 120.2° |
| C11 | C12 | C13 | 123.9° | 119.8° |
| C12 | C11 | C16 | 116.9° | 119.7° |
| C11 | C12 | H33 | 118.1° | 120.1° |
| C12 | C13 | C14 | 117.7° | 120.1° |
| C12 | C13 | H34 | 121.1° | 120.0° |
| C13 | C12 | H33 | 118.0° | 120.0° |
| C13 | C14 | C15 | 122.3° | 120.3° |
| C14 | C13 | H34 | 121.1° | 119.9° |
| C13 | C14 | H35 | 118.9° | 119.9° |
| C14 | C15 | C16 | 119.0° | 120.1° |
| C14 | C15 | H36 | 120.5° | 119.9° |
| C15 | C14 | H35 | 118.9° | 119.8° |
| C11 | C16 | C15 | 120.1° | 119.9° |
| C11 | C16 | H37 | 119.9° | 120.1° |
| C16 | C15 | H36 | 120.5° | 120.0° |
| C15 | C16 | H37 | 120.0° | 120.0° |
| C9 | C17 | N25 | 127.2° | 125.5° |
| C9 | C17 | O28 | 123.4° | 125.4° |
| C8 | N18 | C20 | 127.0° | 111.0° |
| C8 | N18 | C24 | 121.5° | 111.0° |
| N18 | C20 | C21 | 120.4° | 109.5° |
| C20 | N18 | C24 | 106.6° | 111.2° |
| N18 | C20 | H38 | 106.7° | 109.5° |
| N18 | C20 | H39 | 106.7° | 109.5° |
| C20 | C21 | C22 | 107.0° | 109.3° |
| C21 | C20 | H38 | 106.7° | 109.4° |
| C21 | C20 | H39 | 106.7° | 109.4° |
| C20 | C21 | H40 | 110.1° | 109.5° |
| C20 | C21 | H41 | 110.1° | 109.5° |
| C21 | C22 | C23 | 111.8° | 109.2° |
| C22 | C21 | H40 | 110.1° | 109.5° |
| C22 | C21 | H41 | 110.1° | 109.5° |
| C21 | C22 | H42 | 108.9° | 109.5° |
| C21 | C22 | H43 | 108.9° | 109.5° |
| C22 | C23 | C24 | 105.4° | 109.3° |
| C23 | C22 | H42 | 108.9° | 109.5° |
| C23 | C22 | H43 | 108.9° | 109.5° |
| C22 | C23 | H44 | 110.5° | 109.5° |
| C22 | C23 | H45 | 110.5° | 109.5° |
| N18 | C24 | C23 | 109.2° | 109.6° |
| N18 | C24 | H46 | 109.6° | 109.5° |
| N18 | C24 | H47 | 109.5° | 109.5° |
| C24 | C23 | H44 | 110.5° | 109.5° |
| C24 | C23 | H45 | 110.5° | 109.4° |
| C23 | C24 | H46 | 109.6° | 109.4° |
| C23 | C24 | H47 | 109.5° | 109.4° |
| C17 | N25 | N26 | 113.0° | 107.8° |
| N25 | C17 | O28 | 109.4° | 109.0° |
| N25 | N26 | C27 | 100.5° | 106.8° |
| N25 | N26 | H48 | 129.7° | 126.6° |
| N26 | C27 | O28 | 110.1° | 107.5° |
| N26 | C27 | O29 | 126.1° | 126.3° |
| C27 | N26 | H48 | 129.8° | 126.6° |
| C17 | O28 | C27 | 106.9° | 108.8° |
| O28 | C27 | O29 | 122.8° | 126.2° |
| H38 | C20 | H39 | 109.5° | 109.5° |
| H40 | C21 | H41 | 109.5° | 109.6° |
| H42 | C22 | H43 | 109.5° | 109.6° |
| H44 | C23 | H45 | 109.4° | 109.5° |
| H46 | C24 | H47 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H30 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.1° | 0.1° |
| C2 | C1 | C6 | CL19 | 177.2° | 180.0° |
| C2 | C1 | C6 | C5 | 1.7° | 0.0° |
| C1 | C2 | C3 | H31 | 178.8° | 180.0° |
| C2 | C1 | C6 | H32 | 178.3° | 180.0° |
| C2 | C3 | C4 | H31 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.1° |
| C3 | C2 | C1 | C6 | 2.0° | 0.0° |
| C2 | C3 | C4 | N7 | 177.6° | 180.0° |
| C3 | C2 | C1 | CL19 | 179.1° | 180.0° |
| C3 | C4 | C5 | N7 | 177.5° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.1° |
| C3 | C4 | N7 | C8 | 176.7° | 179.8° |
| C3 | C4 | C5 | C10 | 178.9° | 180.0° |
| C4 | C3 | C2 | H30 | 178.8° | 180.0° |
| C4 | C5 | C6 | C1 | 0.5° | 0.0° |
| C4 | C5 | C6 | C10 | 179.3° | 179.9° |
| C5 | C4 | N7 | C8 | 0.8° | 0.4° |
| C4 | C5 | C10 | C9 | 2.1° | 0.2° |
| C4 | C5 | C10 | C11 | 177.8° | 179.9° |
| C5 | C4 | C3 | H31 | 180.0° | 180.0° |
| C4 | C5 | C6 | H32 | 179.5° | 180.0° |
| C1 | C6 | C5 | H32 | 180.0° | 180.0° |
| C1 | C6 | C5 | C10 | 179.8° | 180.0° |
| C6 | C1 | C2 | H30 | 177.9° | 179.9° |
| C6 | C5 | C4 | N7 | 177.9° | 179.9° |
| C6 | C5 | C10 | C9 | 177.2° | 179.8° |
| C6 | C5 | C10 | C11 | 2.9° | 0.0° |
| C5 | C6 | C1 | CL19 | 178.9° | 180.0° |
| C4 | N7 | C8 | C9 | 2.3° | 0.3° |
| N7 | C4 | C5 | C10 | 1.4° | 0.1° |
| C4 | N7 | C8 | N18 | 177.3° | 180.0° |
| N7 | C4 | C3 | H31 | 2.4° | 0.1° |
| N7 | C8 | C9 | N18 | 179.6° | 179.7° |
| N7 | C8 | C9 | C10 | 1.6° | 0.0° |
| N7 | C8 | C9 | C17 | 178.4° | 180.0° |
| N7 | C8 | N18 | C20 | 119.6° | 63.8° |
| N7 | C8 | N18 | C24 | 32.2° | 60.4° |
| C8 | C9 | C10 | C5 | 0.6° | 0.2° |
| C8 | C9 | C10 | C17 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 179.2° | 180.0° |
| C9 | C8 | N18 | C20 | 60.0° | 116.5° |
| C9 | C8 | N18 | C24 | 148.1° | 119.3° |
| C8 | C9 | C17 | N25 | 99.3° | 84.3° |
| C8 | C9 | C17 | O28 | 80.9° | 96.0° |
| C5 | C10 | C9 | C11 | 179.9° | 179.8° |
| C5 | C10 | C11 | C12 | 83.1° | 64.9° |
| C5 | C10 | C11 | C16 | 95.1° | 114.7° |
| C5 | C10 | C9 | C17 | 179.3° | 179.8° |
| C10 | C5 | C6 | H32 | 0.2° | 0.0° |
| C9 | C10 | C11 | C12 | 97.0° | 115.3° |
| C9 | C10 | C11 | C16 | 84.8° | 65.0° |
| C10 | C9 | C8 | N18 | 178.0° | 179.7° |
| C10 | C9 | C17 | N25 | 80.7° | 95.7° |
| C10 | C9 | C17 | O28 | 99.2° | 84.0° |
| C10 | C11 | C12 | C16 | 178.4° | 179.7° |
| C10 | C11 | C12 | C13 | 179.1° | 180.0° |
| C10 | C11 | C16 | C15 | 179.8° | 180.0° |
| C11 | C10 | C9 | C17 | 0.8° | 0.0° |
| C10 | C11 | C16 | H37 | 0.2° | 0.0° |
| C10 | C11 | C12 | H33 | 0.9° | 0.1° |
| C11 | C12 | C13 | H33 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.5° | 0.1° |
| C12 | C11 | C16 | C15 | 1.9° | 0.3° |
| C11 | C12 | C13 | H34 | 179.5° | 179.7° |
| C12 | C11 | C16 | H37 | 178.1° | 179.7° |
| C12 | C13 | C14 | H34 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 1.5° | 0.2° |
| C13 | C12 | C11 | C16 | 0.8° | 0.3° |
| C12 | C13 | C14 | H35 | 178.5° | 179.8° |
| C13 | C14 | C15 | H35 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 2.6° | 0.2° |
| C13 | C14 | C15 | H36 | 177.4° | 179.7° |
| C14 | C13 | C12 | H33 | 179.5° | 180.0° |
| C14 | C15 | C16 | C11 | 2.8° | 0.1° |
| C14 | C15 | C16 | H36 | 180.0° | 179.9° |
| C15 | C14 | C13 | H34 | 178.5° | 180.0° |
| C14 | C15 | C16 | H37 | 177.2° | 180.0° |
| C11 | C16 | C15 | H37 | 180.0° | 180.0° |
| C11 | C16 | C15 | H36 | 177.2° | 180.0° |
| C16 | C11 | C12 | H33 | 179.2° | 179.7° |
| C16 | C15 | C14 | H35 | 177.4° | 179.8° |
| C17 | C9 | C8 | N18 | 1.9° | 0.3° |
| C9 | C17 | N25 | O28 | 179.9° | 179.7° |
| C9 | C17 | N25 | N26 | 178.0° | 179.7° |
| C9 | C17 | O28 | C27 | 179.8° | 179.8° |
| C8 | N18 | C20 | C24 | 155.2° | 124.1° |
| C8 | N18 | C20 | C21 | 141.9° | 174.2° |
| C8 | N18 | C24 | C23 | 142.3° | 174.2° |
| C8 | N18 | C20 | H38 | 96.6° | 54.2° |
| C8 | N18 | C20 | H39 | 20.4° | 65.9° |
| C8 | N18 | C24 | H46 | 22.4° | 65.8° |
| C8 | N18 | C24 | H47 | 97.7° | 54.2° |
| N18 | C20 | C21 | H38 | 121.5° | 120.0° |
| N18 | C20 | C21 | H39 | 121.5° | 120.0° |
| N18 | C20 | C21 | C22 | 57.8° | 59.2° |
| C20 | N18 | C24 | C23 | 60.8° | 61.8° |
| N18 | C20 | H38 | H39 | 115.1° | 120.0° |
| N18 | C20 | C21 | H40 | 177.4° | 179.1° |
| N18 | C20 | C21 | H41 | 61.9° | 60.8° |
| C20 | N18 | C24 | H46 | 179.2° | 58.3° |
| C20 | N18 | C24 | H47 | 59.1° | 178.2° |
| C20 | C21 | C22 | H40 | 119.6° | 119.9° |
| C20 | C21 | C22 | H41 | 119.6° | 119.9° |
| C20 | C21 | C22 | C23 | 52.6° | 57.7° |
| C21 | C20 | N18 | C24 | 62.9° | 61.8° |
| C21 | C20 | H38 | H39 | 115.1° | 119.9° |
| C20 | C21 | H40 | H41 | 121.1° | 120.1° |
| C20 | C21 | C22 | H42 | 67.8° | 62.2° |
| C20 | C21 | C22 | H43 | 172.9° | 177.5° |
| C21 | C22 | C23 | H42 | 120.3° | 119.9° |
| C21 | C22 | C23 | H43 | 120.4° | 119.8° |
| C21 | C22 | C23 | C24 | 56.6° | 57.6° |
| C22 | C21 | C20 | H38 | 63.7° | 179.2° |
| C22 | C21 | C20 | H39 | 179.3° | 60.8° |
| C22 | C21 | H40 | H41 | 121.2° | 120.1° |
| C21 | C22 | H42 | H43 | 119.0° | 120.1° |
| C21 | C22 | C23 | H44 | 176.0° | 177.6° |
| C21 | C22 | C23 | H45 | 62.8° | 62.2° |
| C22 | C23 | C24 | N18 | 60.5° | 59.2° |
| C22 | C23 | C24 | H44 | 119.4° | 120.0° |
| C22 | C23 | C24 | H45 | 119.4° | 119.9° |
| C23 | C22 | C21 | H40 | 172.2° | 177.6° |
| C23 | C22 | C21 | H41 | 67.0° | 62.2° |
| C23 | C22 | H42 | H43 | 118.9° | 120.2° |
| C22 | C23 | H44 | H45 | 121.9° | 120.2° |
| C22 | C23 | C24 | H46 | 179.5° | 60.9° |
| C22 | C23 | C24 | H47 | 59.4° | 179.2° |
| N18 | C24 | C23 | H46 | 120.0° | 120.0° |
| N18 | C24 | C23 | H47 | 119.9° | 120.0° |
| C24 | N18 | C20 | H38 | 58.6° | 178.3° |
| C24 | N18 | C20 | H39 | 175.6° | 58.2° |
| N18 | C24 | C23 | H44 | 179.9° | 179.2° |
| N18 | C24 | C23 | H45 | 58.8° | 60.8° |
| N18 | C24 | H46 | H47 | 120.1° | 120.0° |
| C24 | C23 | C22 | H42 | 63.7° | 62.3° |
| C24 | C23 | C22 | H43 | 177.0° | 177.5° |
| C24 | C23 | H44 | H45 | 121.8° | 120.0° |
| C23 | C24 | H46 | H47 | 120.1° | 119.9° |
| C17 | N25 | N26 | C27 | 3.1° | 0.0° |
| N25 | C17 | O28 | C27 | 0.1° | 0.0° |
| C17 | N25 | N26 | H48 | 177.0° | 180.0° |
| N25 | N26 | C27 | H48 | 180.0° | 179.9° |
| N26 | N25 | C17 | O28 | 2.1° | 0.0° |
| N25 | N26 | C27 | O28 | 3.1° | 0.0° |
| N25 | N26 | C27 | O29 | 171.8° | 180.0° |
| N26 | C27 | O28 | C17 | 2.0° | 0.0° |
| N26 | C27 | O28 | O29 | 169.2° | 179.9° |
| C17 | O28 | C27 | O29 | 171.2° | 180.0° |
| O28 | C27 | N26 | H48 | 177.0° | 180.0° |
| O29 | C27 | N26 | H48 | 8.3° | 0.1° |
| H34 | C13 | C12 | H33 | 0.5° | 0.2° |
| H34 | C13 | C14 | H35 | 1.5° | 0.0° |
| H36 | C15 | C16 | H37 | 2.8° | 0.0° |
| H36 | C15 | C14 | H35 | 2.6° | 0.3° |
| H38 | C20 | C21 | H40 | 55.9° | 60.9° |
| H38 | C20 | C21 | H41 | 176.6° | 59.3° |
| H39 | C20 | C21 | H40 | 61.1° | 59.1° |
| H39 | C20 | C21 | H41 | 59.7° | 179.3° |
| H40 | C21 | C22 | H42 | 51.9° | 57.7° |
| H40 | C21 | C22 | H43 | 67.5° | 62.6° |
| H41 | C21 | C22 | H42 | 172.6° | 177.9° |
| H41 | C21 | C22 | H43 | 53.3° | 57.6° |
| H42 | C22 | C23 | H44 | 55.7° | 57.7° |
| H42 | C22 | C23 | H45 | 176.9° | 177.9° |
| H43 | C22 | C23 | H44 | 63.7° | 62.5° |
| H43 | C22 | C23 | H45 | 57.6° | 57.6° |
| H44 | C23 | C24 | H46 | 60.1° | 59.1° |
| H44 | C23 | C24 | H47 | 60.0° | 60.8° |
| H45 | C23 | C24 | H46 | 61.1° | 179.2° |
| H45 | C23 | C24 | H47 | 178.8° | 59.3° |
| H30 | C2 | C3 | H31 | 1.2° | 0.1° |
| H30 | C2 | C1 | CL19 | 0.8° | 0.1° |
| H32 | C6 | C1 | CL19 | 1.1° | 0.0° |
