WJK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C23 | doub | 1.38Å | 1.37Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C21 | sing | 1.41Å | 1.41Å | Aromatic |
| C26 | C27 | sing | 1.48Å | 1.47Å | |
| C21 | C18 | sing | 1.48Å | 1.49Å | |
| C27 | N28 | sing | 1.36Å | 1.34Å | Aromatic |
| C27 | N32 | doub | 1.32Å | 1.33Å | Aromatic |
| N28 | N30 | sing | 1.41Å | 1.35Å | Aromatic |
| N32 | N31 | sing | 1.28Å | 1.36Å | Aromatic |
| N30 | N31 | doub | 1.29Å | 1.29Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C14 | N6 | sing | 1.47Å | 1.46Å | |
| C5 | N6 | sing | 1.47Å | 1.46Å | |
| C5 | C3 | sing | 1.53Å | 1.51Å | |
| N6 | C7 | sing | 1.39Å | 1.36Å | |
| N12 | C7 | doub | 1.33Å | 1.34Å | Aromatic |
| N12 | C11 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | O13 | sing | 1.43Å | 1.45Å | |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| O13 | C8 | sing | 1.36Å | 1.38Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | H40 | sing | 1.08Å | 1.08Å | |
| C20 | H48 | sing | 1.08Å | 1.08Å | |
| C16 | H45 | sing | 1.08Å | 1.08Å | |
| C19 | H47 | sing | 1.08Å | 1.08Å | |
| C1 | H35 | sing | 1.09Å | 1.10Å | |
| C1 | H34 | sing | 1.09Å | 1.10Å | |
| C1 | H33 | sing | 1.09Å | 1.10Å | |
| C2 | H36 | sing | 1.09Å | 1.10Å | |
| C2 | H37 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H38 | sing | 1.09Å | 1.10Å | |
| C5 | H39 | sing | 1.09Å | 1.10Å | |
| C10 | H41 | sing | 1.08Å | 1.08Å | |
| C11 | H42 | sing | 1.08Å | 1.08Å | |
| C14 | H44 | sing | 1.09Å | 1.10Å | |
| C14 | H43 | sing | 1.09Å | 1.10Å | |
| C17 | H46 | sing | 1.08Å | 1.08Å | |
| C22 | H49 | sing | 1.08Å | 1.08Å | |
| C23 | H50 | sing | 1.08Å | 1.08Å | |
| C24 | H51 | sing | 1.08Å | 1.08Å | |
| C25 | H52 | sing | 1.08Å | 1.08Å | |
| N28 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C24 | C25 | 120.2° | 120.4° |
| C24 | C23 | C22 | 120.3° | 120.4° |
| C24 | C23 | H50 | 119.8° | 119.8° |
| C23 | C24 | H51 | 119.9° | 119.9° |
| C24 | C25 | C26 | 120.1° | 120.0° |
| C25 | C24 | H51 | 119.9° | 119.8° |
| C24 | C25 | H52 | 120.0° | 120.0° |
| C23 | C22 | C21 | 120.9° | 120.0° |
| C23 | C22 | H49 | 119.6° | 120.0° |
| C22 | C23 | H50 | 119.8° | 119.8° |
| C25 | C26 | C21 | 120.1° | 119.6° |
| C25 | C26 | C27 | 117.7° | 120.2° |
| C26 | C25 | H52 | 119.9° | 120.0° |
| C22 | C21 | C26 | 118.3° | 119.6° |
| C22 | C21 | C18 | 118.8° | 120.2° |
| C21 | C22 | H49 | 119.5° | 120.0° |
| C21 | C26 | C27 | 122.2° | 120.2° |
| C26 | C21 | C18 | 122.9° | 120.2° |
| C26 | C27 | N28 | 125.3° | 126.5° |
| C26 | C27 | N32 | 126.5° | 126.5° |
| C21 | C18 | C17 | 121.1° | 120.1° |
| C21 | C18 | C19 | 121.3° | 120.1° |
| N28 | C27 | N32 | 108.0° | 107.0° |
| C27 | N28 | N30 | 108.8° | 105.2° |
| C27 | N28 | H1 | 125.6° | 127.4° |
| C27 | N32 | N31 | 106.1° | 110.5° |
| N28 | N30 | N31 | 106.3° | 106.9° |
| N30 | N28 | H1 | 125.6° | 127.4° |
| N32 | N31 | N30 | 110.8° | 110.4° |
| C17 | C18 | C19 | 117.6° | 119.7° |
| C18 | C17 | C16 | 121.1° | 119.9° |
| C18 | C17 | H46 | 119.4° | 120.1° |
| C18 | C19 | C20 | 121.2° | 119.9° |
| C18 | C19 | H47 | 119.4° | 120.1° |
| C17 | C16 | C15 | 121.0° | 120.1° |
| C17 | C16 | H45 | 119.5° | 119.9° |
| C16 | C17 | H46 | 119.4° | 120.0° |
| C19 | C20 | C15 | 121.0° | 120.2° |
| C19 | C20 | H48 | 119.5° | 120.0° |
| C20 | C19 | H47 | 119.4° | 120.1° |
| C16 | C15 | C20 | 118.1° | 120.2° |
| C16 | C15 | C14 | 121.3° | 119.9° |
| C15 | C16 | H45 | 119.5° | 119.9° |
| C20 | C15 | C14 | 120.5° | 119.9° |
| C15 | C20 | H48 | 119.5° | 119.9° |
| C15 | C14 | N6 | 114.7° | 109.4° |
| C15 | C14 | H44 | 108.1° | 109.5° |
| C15 | C14 | H43 | 108.2° | 109.5° |
| C1 | C2 | C3 | 117.3° | 109.5° |
| C2 | C1 | H35 | 109.5° | 109.5° |
| C2 | C1 | H34 | 109.5° | 109.5° |
| C2 | C1 | H33 | 109.5° | 109.4° |
| C1 | C2 | H36 | 107.5° | 109.4° |
| C1 | C2 | H37 | 107.5° | 109.5° |
| C14 | N6 | C5 | 116.0° | 111.0° |
| C14 | N6 | C7 | 124.2° | 111.0° |
| N6 | C14 | H44 | 108.2° | 109.5° |
| N6 | C14 | H43 | 108.2° | 109.4° |
| N6 | C5 | C3 | 110.4° | 108.7° |
| C5 | N6 | C7 | 118.8° | 112.2° |
| N6 | C5 | H38 | 109.2° | 109.6° |
| N6 | C5 | H39 | 109.3° | 109.6° |
| C5 | C3 | C2 | 113.5° | 109.8° |
| C5 | C3 | O13 | 110.8° | 107.8° |
| C5 | C3 | H4 | 108.2° | 109.9° |
| C3 | C5 | H38 | 109.2° | 109.6° |
| C3 | C5 | H39 | 109.2° | 109.6° |
| N6 | C7 | N12 | 120.1° | 118.4° |
| N6 | C7 | C8 | 115.4° | 121.7° |
| C7 | N12 | C11 | 116.2° | 122.0° |
| N12 | C7 | C8 | 124.1° | 119.9° |
| N12 | C11 | C10 | 124.0° | 121.0° |
| N12 | C11 | H42 | 118.0° | 119.5° |
| C2 | C3 | O13 | 107.0° | 109.8° |
| C3 | C2 | H36 | 107.5° | 109.5° |
| C3 | C2 | H37 | 107.5° | 109.5° |
| C2 | C3 | H4 | 108.1° | 109.8° |
| C7 | C8 | O13 | 125.0° | 121.6° |
| C7 | C8 | C9 | 117.8° | 119.4° |
| C3 | O13 | C8 | 114.8° | 116.6° |
| O13 | C3 | H4 | 109.1° | 109.8° |
| C11 | C10 | C9 | 119.0° | 119.1° |
| C11 | C10 | H41 | 120.5° | 120.4° |
| C10 | C11 | H42 | 118.0° | 119.5° |
| O13 | C8 | C9 | 116.9° | 119.0° |
| C8 | C9 | C10 | 118.7° | 118.6° |
| C8 | C9 | H40 | 120.6° | 120.7° |
| C10 | C9 | H40 | 120.7° | 120.7° |
| C9 | C10 | H41 | 120.5° | 120.5° |
| H35 | C1 | H34 | 109.5° | 109.5° |
| H35 | C1 | H33 | 109.5° | 109.5° |
| H34 | C1 | H33 | 109.4° | 109.5° |
| H36 | C2 | H37 | 109.5° | 109.5° |
| H38 | C5 | H39 | 109.5° | 109.7° |
| H44 | C14 | H43 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C24 | C25 | H51 | 180.0° | 179.8° |
| C24 | C23 | C22 | H50 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.5° | 0.2° |
| C24 | C23 | C22 | C21 | 1.2° | 0.0° |
| C24 | C23 | C22 | H49 | 178.9° | 179.9° |
| C23 | C24 | C25 | H52 | 179.5° | 180.0° |
| C25 | C24 | C23 | C22 | 0.7° | 0.2° |
| C24 | C25 | C26 | H52 | 180.0° | 179.7° |
| C24 | C25 | C26 | C21 | 1.2° | 0.0° |
| C24 | C25 | C26 | C27 | 178.1° | 180.0° |
| C25 | C24 | C23 | H50 | 179.3° | 179.8° |
| C23 | C22 | C21 | H49 | 180.0° | 179.9° |
| C23 | C22 | C21 | C26 | 0.4° | 0.3° |
| C23 | C22 | C21 | C18 | 178.8° | 179.9° |
| C22 | C23 | C24 | H51 | 179.3° | 180.0° |
| C25 | C26 | C21 | C22 | 0.8° | 0.3° |
| C25 | C26 | C21 | C27 | 179.3° | 180.0° |
| C25 | C26 | C21 | C18 | 179.9° | 180.0° |
| C25 | C26 | C27 | N28 | 68.8° | 0.0° |
| C25 | C26 | C27 | N32 | 116.3° | 179.7° |
| C26 | C25 | C24 | H51 | 179.5° | 180.0° |
| C22 | C21 | C26 | C18 | 179.1° | 179.7° |
| C22 | C21 | C26 | C27 | 178.5° | 179.8° |
| C22 | C21 | C18 | C17 | 54.3° | 50.3° |
| C22 | C21 | C18 | C19 | 127.9° | 129.7° |
| C21 | C22 | C23 | H50 | 178.8° | 180.0° |
| C21 | C26 | C27 | N28 | 111.9° | 179.9° |
| C21 | C26 | C27 | N32 | 63.1° | 0.3° |
| C26 | C21 | C18 | C17 | 124.9° | 130.0° |
| C26 | C21 | C18 | C19 | 53.0° | 50.0° |
| C26 | C21 | C22 | H49 | 179.6° | 179.7° |
| C21 | C26 | C25 | H52 | 178.8° | 179.7° |
| C27 | C26 | C21 | C18 | 0.6° | 0.1° |
| C26 | C27 | N28 | N32 | 175.8° | 179.7° |
| C26 | C27 | N28 | N30 | 174.7° | 180.0° |
| C26 | C27 | N32 | N31 | 174.7° | 179.8° |
| C27 | C26 | C25 | H52 | 1.9° | 0.2° |
| C26 | C27 | N28 | H1 | 5.2° | 0.1° |
| C21 | C18 | C17 | C19 | 177.9° | 180.0° |
| C21 | C18 | C17 | C16 | 176.8° | 179.7° |
| C21 | C18 | C19 | C20 | 177.1° | 180.0° |
| C21 | C18 | C19 | H47 | 2.9° | 0.0° |
| C21 | C18 | C17 | H46 | 3.2° | 0.0° |
| C18 | C21 | C22 | H49 | 1.2° | 0.0° |
| C27 | N28 | N30 | H1 | 180.0° | 179.9° |
| N28 | C27 | N32 | N31 | 1.0° | 0.5° |
| C27 | N28 | N30 | N31 | 0.6° | 0.0° |
| N32 | C27 | N28 | N30 | 1.0° | 0.3° |
| C27 | N32 | N31 | N30 | 0.6° | 0.5° |
| N32 | C27 | N28 | H1 | 179.0° | 179.8° |
| N28 | N30 | N31 | N32 | 0.0° | 0.3° |
| N31 | N30 | N28 | H1 | 179.4° | 180.0° |
| C18 | C17 | C16 | H46 | 180.0° | 179.7° |
| C17 | C18 | C19 | C20 | 0.8° | 0.0° |
| C18 | C17 | C16 | C15 | 0.4° | 0.5° |
| C18 | C17 | C16 | H45 | 179.6° | 180.0° |
| C17 | C18 | C19 | H47 | 179.2° | 180.0° |
| C19 | C18 | C17 | C16 | 1.1° | 0.3° |
| C18 | C19 | C20 | H47 | 180.0° | 179.9° |
| C18 | C19 | C20 | C15 | 0.1° | 0.0° |
| C18 | C19 | C20 | H48 | 179.8° | 179.7° |
| C19 | C18 | C17 | H46 | 178.9° | 180.0° |
| C17 | C16 | C15 | H45 | 180.0° | 179.4° |
| C17 | C16 | C15 | C20 | 0.6° | 0.5° |
| C17 | C16 | C15 | C14 | 177.5° | 179.4° |
| C19 | C20 | C15 | C16 | 0.8° | 0.2° |
| C19 | C20 | C15 | H48 | 180.0° | 179.8° |
| C19 | C20 | C15 | C14 | 177.3° | 179.7° |
| C16 | C15 | C20 | C14 | 178.1° | 179.9° |
| C16 | C15 | C14 | N6 | 19.8° | 84.5° |
| C16 | C15 | C20 | H48 | 179.1° | 180.0° |
| C16 | C15 | C14 | H44 | 140.5° | 155.5° |
| C16 | C15 | C14 | H43 | 101.0° | 35.4° |
| C15 | C16 | C17 | H46 | 179.6° | 179.8° |
| C20 | C15 | C14 | N6 | 162.2° | 95.5° |
| C20 | C15 | C16 | H45 | 179.5° | 179.9° |
| C15 | C20 | C19 | H47 | 179.8° | 179.9° |
| C20 | C15 | C14 | H44 | 41.4° | 24.4° |
| C20 | C15 | C14 | H43 | 77.0° | 144.5° |
| C15 | C14 | N6 | H44 | 120.8° | 120.0° |
| C15 | C14 | N6 | H43 | 120.8° | 120.0° |
| C15 | C14 | N6 | C5 | 62.2° | 75.3° |
| C15 | C14 | N6 | C7 | 106.3° | 159.2° |
| C14 | C15 | C20 | H48 | 2.8° | 0.0° |
| C14 | C15 | C16 | H45 | 2.5° | 0.0° |
| C15 | C14 | H44 | H43 | 117.6° | 120.0° |
| C1 | C2 | C3 | C5 | 28.0° | 176.6° |
| C1 | C2 | C3 | H36 | 121.1° | 119.9° |
| C1 | C2 | C3 | H37 | 121.2° | 120.0° |
| C1 | C2 | C3 | O13 | 150.5° | 65.0° |
| C2 | C1 | H35 | H34 | 120.0° | 120.0° |
| C2 | C1 | H35 | H33 | 120.0° | 120.0° |
| C2 | C1 | H34 | H33 | 120.0° | 120.0° |
| C1 | C2 | H36 | H37 | 116.5° | 120.0° |
| C1 | C2 | C3 | H4 | 92.1° | 55.7° |
| C14 | N6 | C5 | C7 | 169.1° | 124.8° |
| C14 | N6 | C5 | C3 | 144.5° | 175.5° |
| C14 | N6 | C7 | N12 | 9.6° | 35.0° |
| C14 | N6 | C7 | C8 | 163.8° | 145.2° |
| C14 | N6 | C5 | H38 | 95.4° | 64.8° |
| C14 | N6 | C5 | H39 | 24.4° | 55.7° |
| N6 | C14 | H44 | H43 | 117.6° | 120.0° |
| N6 | C5 | C3 | H38 | 120.1° | 119.8° |
| N6 | C5 | C3 | H39 | 120.2° | 119.8° |
| C5 | N6 | C7 | N12 | 158.5° | 159.9° |
| N6 | C5 | C3 | C2 | 172.1° | 177.3° |
| C5 | N6 | C7 | C8 | 28.0° | 20.4° |
| N6 | C5 | C3 | O13 | 51.7° | 63.2° |
| N6 | C5 | C3 | H4 | 67.9° | 56.4° |
| N6 | C5 | H38 | H39 | 119.6° | 120.4° |
| C5 | N6 | C14 | H44 | 58.5° | 44.7° |
| C5 | N6 | C14 | H43 | 177.0° | 164.7° |
| C3 | C5 | N6 | C7 | 46.4° | 50.6° |
| C5 | C3 | C2 | O13 | 122.6° | 118.4° |
| C5 | C3 | C2 | H4 | 120.0° | 120.9° |
| C5 | C3 | O13 | H4 | 119.1° | 119.6° |
| C5 | C3 | O13 | C8 | 42.2° | 44.9° |
| C5 | C3 | C2 | H36 | 93.1° | 56.7° |
| C5 | C3 | C2 | H37 | 149.1° | 63.4° |
| C3 | C5 | H38 | H39 | 119.5° | 120.4° |
| N6 | C7 | N12 | C8 | 172.8° | 179.7° |
| N6 | C7 | N12 | C11 | 169.0° | 179.6° |
| N6 | C7 | C8 | O13 | 17.3° | 0.6° |
| N6 | C7 | C8 | C9 | 167.9° | 179.6° |
| C7 | N6 | C5 | H38 | 73.8° | 170.4° |
| C7 | N6 | C5 | H39 | 166.5° | 69.2° |
| C7 | N6 | C14 | H44 | 133.0° | 80.8° |
| C7 | N6 | C14 | H43 | 14.5° | 39.2° |
| C7 | N12 | C11 | C10 | 0.2° | 0.2° |
| N12 | C7 | C8 | O13 | 169.6° | 179.6° |
| N12 | C7 | C8 | C9 | 5.2° | 0.1° |
| C7 | N12 | C11 | H42 | 179.8° | 179.9° |
| C11 | N12 | C7 | C8 | 3.8° | 0.2° |
| N12 | C11 | C10 | H42 | 180.0° | 179.6° |
| N12 | C11 | C10 | C9 | 2.6° | 0.2° |
| N12 | C11 | C10 | H41 | 177.4° | 179.9° |
| C2 | C3 | O13 | H4 | 116.7° | 120.8° |
| C2 | C3 | O13 | C8 | 166.3° | 164.5° |
| C3 | C2 | C1 | H35 | 180.0° | 180.0° |
| C3 | C2 | C1 | H34 | 60.0° | 60.0° |
| C3 | C2 | C1 | H33 | 60.0° | 60.0° |
| C3 | C2 | H36 | H37 | 116.5° | 120.1° |
| C2 | C3 | C5 | H38 | 52.0° | 57.5° |
| C2 | C3 | C5 | H39 | 67.7° | 62.9° |
| C7 | C8 | O13 | C3 | 25.8° | 14.7° |
| C7 | C8 | O13 | C9 | 174.9° | 179.7° |
| C7 | C8 | C9 | C10 | 2.5° | 0.1° |
| C7 | C8 | C9 | H40 | 177.5° | 179.9° |
| C3 | O13 | C8 | C9 | 159.3° | 165.5° |
| O13 | C3 | C2 | H36 | 29.4° | 175.0° |
| O13 | C3 | C2 | H37 | 88.3° | 55.0° |
| O13 | C3 | C5 | H38 | 68.4° | 177.0° |
| O13 | C3 | C5 | H39 | 171.9° | 56.6° |
| C11 | C10 | C9 | C8 | 1.0° | 0.2° |
| C11 | C10 | C9 | H41 | 180.0° | 179.8° |
| C11 | C10 | C9 | H40 | 179.0° | 179.8° |
| O13 | C8 | C9 | C10 | 172.7° | 179.6° |
| O13 | C8 | C9 | H40 | 7.3° | 0.4° |
| C8 | O13 | C3 | H4 | 76.9° | 74.7° |
| C8 | C9 | C10 | H40 | 180.0° | 180.0° |
| C8 | C9 | C10 | H41 | 179.0° | 180.0° |
| C9 | C10 | C11 | H42 | 177.4° | 179.9° |
| H40 | C9 | C10 | H41 | 1.0° | 0.0° |
| H48 | C20 | C19 | H47 | 0.2° | 0.3° |
| H45 | C16 | C17 | H46 | 0.4° | 0.3° |
| H35 | C1 | H34 | H33 | 120.0° | 120.0° |
| H35 | C1 | C2 | H36 | 58.9° | 60.0° |
| H35 | C1 | C2 | H37 | 58.9° | 60.0° |
| H34 | C1 | C2 | H36 | 61.1° | 60.0° |
| H34 | C1 | C2 | H37 | 178.9° | 180.0° |
| H33 | C1 | C2 | H36 | 178.9° | 180.0° |
| H33 | C1 | C2 | H37 | 61.2° | 60.0° |
| H36 | C2 | C3 | H4 | 146.8° | 64.2° |
| H37 | C2 | C3 | H4 | 29.1° | 175.7° |
| H4 | C3 | C5 | H38 | 172.0° | 63.4° |
| H4 | C3 | C5 | H39 | 52.3° | 176.2° |
| H41 | C10 | C11 | H42 | 2.6° | 0.3° |
| H49 | C22 | C23 | H50 | 1.2° | 0.1° |
| H50 | C23 | C24 | H51 | 0.7° | 0.0° |
| H51 | C24 | C25 | H52 | 0.5° | 0.2° |
