XWN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | O4 | sing | 1.43Å | 1.43Å | |
| O4 | C5 | sing | 1.36Å | 1.40Å | |
| C5 | C6 | doub | 1.39Å | 1.43Å | Aromatic |
| C5 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.36Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | F9 | sing | 1.35Å | 1.37Å | |
| C8 | C10 | sing | 1.40Å | 1.43Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C12 | sing | 1.48Å | 1.43Å | |
| C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.43Å | 1.43Å | |
| C14 | C17 | doub | 1.40Å | 1.37Å | Aromatic |
| C15 | N16 | trip | 1.14Å | 1.17Å | |
| C17 | CL18 | sing | 1.74Å | 1.72Å | |
| C17 | C19 | sing | 1.38Å | 1.36Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | O21 | sing | 1.36Å | 1.35Å | |
| O21 | C22 | sing | 1.43Å | 1.44Å | |
| C22 | C23 | sing | 1.51Å | 1.50Å | |
| C23 | N24 | doub | 1.30Å | 1.34Å | Aromatic |
| C23 | C31 | sing | 1.41Å | 1.42Å | Aromatic |
| N24 | N25 | sing | 1.40Å | 1.32Å | Aromatic |
| N25 | C26 | sing | 1.37Å | 1.34Å | Aromatic |
| C26 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C31 | sing | 1.41Å | 1.42Å | Aromatic |
| C27 | N28 | sing | 1.32Å | 1.34Å | Aromatic |
| N28 | C29 | doub | 1.32Å | 1.40Å | Aromatic |
| C29 | C30 | sing | 1.36Å | 1.40Å | Aromatic |
| C30 | C31 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | H39 | sing | 1.08Å | 1.08Å | |
| C13 | H40 | sing | 1.08Å | 1.08Å | |
| C19 | H41 | sing | 1.08Å | 1.08Å | |
| C22 | H43 | sing | 1.09Å | 1.10Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å | |
| C27 | H45 | sing | 1.08Å | 1.08Å | |
| C1 | H33 | sing | 1.09Å | 1.10Å | |
| C1 | H32 | sing | 1.09Å | 1.10Å | |
| C2 | H34 | sing | 1.09Å | 1.10Å | |
| C3 | H36 | sing | 1.09Å | 1.10Å | |
| C3 | H35 | sing | 1.09Å | 1.10Å | |
| C6 | H37 | sing | 1.08Å | 1.08Å | |
| C7 | H38 | sing | 1.08Å | 1.08Å | |
| N25 | H44 | sing | 0.97Å | 1.00Å | |
| C29 | H46 | sing | 1.08Å | 1.08Å | |
| C30 | H47 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 60.3° | 60.0° |
| C1 | C2 | C3 | 59.7° | 60.0° |
| C1 | C2 | O4 | 113.8° | 117.5° |
| C2 | C1 | H33 | 120.0° | 117.5° |
| C2 | C1 | H32 | 120.0° | 117.5° |
| C1 | C2 | H34 | 117.7° | 117.5° |
| C1 | C3 | C2 | 60.0° | 60.0° |
| C3 | C1 | H33 | 119.9° | 117.5° |
| C3 | C1 | H32 | 119.9° | 117.5° |
| C1 | C3 | H36 | 120.0° | 117.5° |
| C1 | C3 | H35 | 120.0° | 117.5° |
| C3 | C2 | O4 | 114.1° | 117.5° |
| C3 | C2 | H34 | 117.6° | 117.5° |
| C2 | C3 | H36 | 120.0° | 117.5° |
| C2 | C3 | H35 | 120.0° | 117.5° |
| C2 | O4 | C5 | 123.1° | 117.0° |
| O4 | C2 | H34 | 119.8° | 115.6° |
| O4 | C5 | C6 | 115.8° | 120.0° |
| O4 | C5 | C11 | 123.3° | 120.0° |
| C6 | C5 | C11 | 120.9° | 120.1° |
| C5 | C6 | C7 | 119.3° | 120.2° |
| C5 | C6 | H37 | 120.4° | 119.9° |
| C5 | C11 | C10 | 119.0° | 119.8° |
| C5 | C11 | H39 | 120.5° | 120.1° |
| C6 | C7 | C8 | 120.6° | 120.2° |
| C7 | C6 | H37 | 120.4° | 119.9° |
| C6 | C7 | H38 | 119.7° | 119.9° |
| C7 | C8 | F9 | 116.4° | 120.0° |
| C7 | C8 | C10 | 120.9° | 120.0° |
| C8 | C7 | H38 | 119.7° | 119.9° |
| F9 | C8 | C10 | 122.7° | 120.0° |
| C8 | C10 | C11 | 119.3° | 119.8° |
| C8 | C10 | C12 | 119.2° | 120.2° |
| C11 | C10 | C12 | 121.5° | 120.1° |
| C10 | C11 | H39 | 120.5° | 120.1° |
| C10 | C12 | C13 | 117.0° | 120.1° |
| C10 | C12 | C20 | 123.3° | 120.1° |
| C13 | C12 | C20 | 119.6° | 119.8° |
| C12 | C13 | C14 | 121.3° | 119.8° |
| C12 | C13 | H40 | 119.3° | 120.1° |
| C12 | C20 | C19 | 119.1° | 120.2° |
| C12 | C20 | O21 | 116.2° | 119.9° |
| C13 | C14 | C15 | 119.7° | 120.1° |
| C13 | C14 | C17 | 117.8° | 119.9° |
| C14 | C13 | H40 | 119.3° | 120.1° |
| C15 | C14 | C17 | 122.5° | 120.0° |
| C14 | C15 | N16 | 178.8° | 180.0° |
| C14 | C17 | CL18 | 120.6° | 119.9° |
| C14 | C17 | C19 | 123.8° | 120.1° |
| CL18 | C17 | C19 | 115.5° | 119.9° |
| C17 | C19 | C20 | 118.3° | 120.2° |
| C17 | C19 | H41 | 120.8° | 119.9° |
| C19 | C20 | O21 | 124.6° | 119.9° |
| C20 | C19 | H41 | 120.9° | 119.9° |
| C20 | O21 | C22 | 116.9° | 117.0° |
| O21 | C22 | C23 | 108.6° | 109.5° |
| O21 | C22 | H43 | 109.7° | 109.5° |
| O21 | C22 | H42 | 109.7° | 109.5° |
| C22 | C23 | N24 | 119.0° | 125.7° |
| C22 | C23 | C31 | 130.6° | 125.6° |
| C23 | C22 | H43 | 109.7° | 109.5° |
| C23 | C22 | H42 | 109.7° | 109.4° |
| N24 | C23 | C31 | 110.2° | 108.7° |
| C23 | N24 | N25 | 106.3° | 109.8° |
| C23 | C31 | C26 | 104.4° | 106.9° |
| C23 | C31 | C30 | 137.8° | 134.8° |
| N24 | N25 | C26 | 113.7° | 108.1° |
| N24 | N25 | H44 | 123.2° | 126.0° |
| N25 | C26 | C27 | 132.8° | 134.8° |
| N25 | C26 | C31 | 105.5° | 106.5° |
| C26 | N25 | H44 | 123.2° | 125.9° |
| C27 | C26 | C31 | 121.7° | 118.7° |
| C26 | C27 | N28 | 121.0° | 120.2° |
| C26 | C27 | H45 | 119.5° | 119.9° |
| C26 | C31 | C30 | 117.8° | 118.3° |
| C27 | N28 | C29 | 117.4° | 122.5° |
| N28 | C27 | H45 | 119.5° | 119.9° |
| N28 | C29 | C30 | 124.0° | 121.5° |
| N28 | C29 | H46 | 118.0° | 119.2° |
| C29 | C30 | C31 | 118.1° | 118.8° |
| C30 | C29 | H46 | 118.0° | 119.2° |
| C29 | C30 | H47 | 120.9° | 120.6° |
| C31 | C30 | H47 | 121.0° | 120.6° |
| H43 | C22 | H42 | 109.5° | 109.5° |
| H33 | C1 | H32 | 109.5° | 115.5° |
| H36 | C3 | H35 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | H33 | 109.6° | 107.5° |
| C2 | C1 | C3 | H32 | 109.6° | 107.5° |
| C1 | C2 | C3 | O4 | 104.5° | 107.5° |
| C1 | C2 | C3 | H34 | 107.6° | 107.4° |
| C1 | C2 | O4 | H34 | 146.8° | 145.6° |
| C1 | C2 | O4 | C5 | 150.7° | 157.5° |
| C2 | C1 | H33 | H32 | 144.6° | 145.8° |
| C2 | C1 | C3 | H36 | 109.5° | 107.5° |
| C2 | C1 | C3 | H35 | 109.5° | 107.4° |
| C3 | C1 | H33 | H32 | 144.6° | 145.6° |
| C1 | C3 | H36 | H35 | 144.7° | 145.8° |
| C3 | C2 | O4 | H34 | 147.2° | 145.7° |
| C3 | C2 | O4 | C5 | 84.7° | 133.8° |
| C2 | C3 | H36 | H35 | 144.7° | 145.6° |
| C2 | O4 | C5 | C6 | 0.6° | 173.4° |
| C2 | O4 | C5 | C11 | 179.7° | 6.6° |
| O4 | C2 | C1 | H33 | 145.5° | 145.0° |
| O4 | C2 | C1 | H32 | 4.5° | 0.1° |
| O4 | C2 | C3 | H36 | 146.0° | 145.0° |
| O4 | C2 | C3 | H35 | 5.0° | 0.0° |
| O4 | C5 | C6 | C11 | 179.1° | 180.0° |
| O4 | C5 | C6 | C7 | 179.1° | 179.9° |
| O4 | C5 | C11 | C10 | 178.5° | 180.0° |
| O4 | C5 | C11 | H39 | 1.5° | 0.1° |
| C5 | O4 | C2 | H34 | 62.5° | 11.9° |
| O4 | C5 | C6 | H37 | 0.9° | 0.0° |
| C5 | C6 | C7 | H37 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.0° | 0.3° |
| C6 | C5 | C11 | C10 | 0.5° | 0.0° |
| C6 | C5 | C11 | H39 | 179.5° | 179.9° |
| C5 | C6 | C7 | H38 | 180.0° | 180.0° |
| C11 | C5 | C6 | C7 | 0.0° | 0.0° |
| C5 | C11 | C10 | C8 | 0.9° | 0.2° |
| C5 | C11 | C10 | H39 | 180.0° | 179.9° |
| C5 | C11 | C10 | C12 | 175.8° | 180.0° |
| C11 | C5 | C6 | H37 | 180.0° | 180.0° |
| C6 | C7 | C8 | H38 | 180.0° | 179.7° |
| C6 | C7 | C8 | F9 | 179.5° | 180.0° |
| C6 | C7 | C8 | C10 | 0.4° | 0.6° |
| C7 | C8 | F9 | C10 | 179.1° | 179.5° |
| C7 | C8 | C10 | C11 | 0.8° | 0.5° |
| C7 | C8 | C10 | C12 | 175.9° | 179.7° |
| C8 | C7 | C6 | H37 | 180.0° | 179.7° |
| F9 | C8 | C10 | C11 | 179.9° | 180.0° |
| F9 | C8 | C10 | C12 | 3.2° | 0.3° |
| F9 | C8 | C7 | H38 | 0.5° | 0.3° |
| C8 | C10 | C11 | C12 | 176.7° | 179.8° |
| C8 | C10 | C12 | C13 | 54.7° | 115.2° |
| C8 | C10 | C12 | C20 | 129.5° | 64.7° |
| C8 | C10 | C11 | H39 | 179.1° | 179.7° |
| C10 | C8 | C7 | H38 | 179.6° | 179.8° |
| C11 | C10 | C12 | C13 | 122.0° | 65.0° |
| C11 | C10 | C12 | C20 | 53.8° | 115.1° |
| C10 | C12 | C13 | C20 | 176.0° | 179.9° |
| C10 | C12 | C13 | C14 | 175.8° | 180.0° |
| C10 | C12 | C20 | C19 | 174.0° | 179.4° |
| C10 | C12 | C20 | O21 | 5.0° | 0.2° |
| C12 | C10 | C11 | H39 | 4.2° | 0.1° |
| C10 | C12 | C13 | H40 | 4.2° | 0.3° |
| C12 | C13 | C14 | H40 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 179.4° | 179.8° |
| C12 | C13 | C14 | C17 | 1.4° | 0.2° |
| C13 | C12 | C20 | C19 | 1.7° | 0.5° |
| C13 | C12 | C20 | O21 | 179.2° | 179.8° |
| C20 | C12 | C13 | C14 | 0.2° | 0.0° |
| C12 | C20 | C19 | C17 | 1.6° | 0.8° |
| C12 | C20 | C19 | O21 | 178.9° | 179.2° |
| C12 | C20 | O21 | C22 | 177.9° | 179.2° |
| C20 | C12 | C13 | H40 | 179.8° | 179.8° |
| C12 | C20 | C19 | H41 | 178.4° | 179.8° |
| C13 | C14 | C15 | C17 | 177.9° | 180.0° |
| C13 | C14 | C15 | N16 | 138.5° | 61.1° |
| C13 | C14 | C17 | CL18 | 178.6° | 180.0° |
| C13 | C14 | C17 | C19 | 1.5° | 0.0° |
| C15 | C14 | C17 | CL18 | 0.7° | 0.0° |
| C15 | C14 | C17 | C19 | 179.4° | 180.0° |
| C15 | C14 | C13 | H40 | 0.6° | 0.0° |
| C17 | C14 | C15 | N16 | 39.3° | 118.9° |
| C14 | C17 | CL18 | C19 | 179.9° | 179.9° |
| C14 | C17 | C19 | C20 | 0.0° | 0.6° |
| C17 | C14 | C13 | H40 | 178.6° | 180.0° |
| C14 | C17 | C19 | H41 | 180.0° | 180.0° |
| CL18 | C17 | C19 | C20 | 179.9° | 179.5° |
| CL18 | C17 | C19 | H41 | 0.1° | 0.1° |
| C17 | C19 | C20 | H41 | 180.0° | 179.4° |
| C17 | C19 | C20 | O21 | 179.4° | 180.0° |
| C19 | C20 | O21 | C22 | 1.1° | 0.0° |
| C20 | O21 | C22 | C23 | 173.1° | 180.0° |
| O21 | C20 | C19 | H41 | 0.6° | 0.6° |
| C20 | O21 | C22 | H43 | 67.1° | 60.0° |
| C20 | O21 | C22 | H42 | 53.2° | 60.1° |
| O21 | C22 | C23 | H43 | 119.9° | 120.1° |
| O21 | C22 | C23 | H42 | 119.8° | 120.0° |
| O21 | C22 | C23 | N24 | 119.2° | 90.0° |
| O21 | C22 | C23 | C31 | 67.2° | 90.4° |
| O21 | C22 | H43 | H42 | 120.4° | 120.1° |
| C22 | C23 | N24 | C31 | 174.8° | 179.7° |
| C22 | C23 | N24 | N25 | 173.3° | 180.0° |
| C22 | C23 | C31 | C26 | 172.4° | 179.9° |
| C22 | C23 | C31 | C30 | 7.8° | 0.2° |
| C23 | C22 | H43 | H42 | 120.4° | 119.9° |
| C23 | N24 | N25 | C26 | 0.7° | 0.0° |
| N24 | C23 | C31 | C26 | 1.6° | 0.4° |
| N24 | C23 | C31 | C30 | 178.3° | 179.8° |
| N24 | C23 | C22 | H43 | 0.6° | 149.9° |
| N24 | C23 | C22 | H42 | 120.9° | 29.9° |
| C23 | N24 | N25 | H44 | 179.3° | 180.0° |
| C31 | C23 | N24 | N25 | 1.5° | 0.3° |
| C23 | C31 | C26 | N25 | 1.1° | 0.4° |
| C23 | C31 | C26 | C27 | 178.8° | 180.0° |
| C23 | C31 | C26 | C30 | 179.9° | 179.8° |
| C23 | C31 | C30 | C29 | 179.2° | 180.0° |
| C31 | C23 | C22 | H43 | 172.9° | 29.7° |
| C31 | C23 | C22 | H42 | 52.6° | 149.7° |
| C23 | C31 | C30 | H47 | 0.8° | 0.3° |
| N24 | N25 | C26 | H44 | 180.0° | 180.0° |
| N24 | N25 | C26 | C27 | 179.6° | 179.8° |
| N24 | N25 | C26 | C31 | 0.3° | 0.2° |
| N25 | C26 | C27 | C31 | 179.9° | 179.5° |
| N25 | C26 | C27 | N28 | 179.1° | 179.6° |
| N25 | C26 | C31 | C30 | 178.8° | 179.8° |
| N25 | C26 | C27 | H45 | 0.9° | 0.5° |
| C26 | C27 | N28 | H45 | 180.0° | 179.9° |
| C26 | C27 | N28 | C29 | 0.4° | 0.1° |
| C27 | C26 | C31 | C30 | 1.3° | 0.2° |
| C27 | C26 | N25 | H44 | 0.4° | 0.2° |
| C31 | C26 | C27 | N28 | 1.0° | 0.1° |
| C26 | C31 | C30 | C29 | 0.9° | 0.3° |
| C31 | C26 | C27 | H45 | 179.0° | 180.0° |
| C31 | C26 | N25 | H44 | 179.7° | 179.7° |
| C26 | C31 | C30 | H47 | 179.1° | 180.0° |
| C27 | N28 | C29 | C30 | 0.0° | 0.2° |
| C27 | N28 | C29 | H46 | 180.0° | 180.0° |
| N28 | C29 | C30 | H46 | 180.0° | 179.8° |
| N28 | C29 | C30 | C31 | 0.3° | 0.3° |
| C29 | N28 | C27 | H45 | 179.6° | 180.0° |
| N28 | C29 | C30 | H47 | 179.7° | 180.0° |
| C29 | C30 | C31 | H47 | 180.0° | 179.7° |
| C31 | C30 | C29 | H46 | 179.7° | 179.9° |
| H33 | C1 | C2 | H34 | 2.1° | 0.0° |
| H33 | C1 | C3 | H36 | 0.1° | 0.1° |
| H33 | C1 | C3 | H35 | 141.0° | 145.0° |
| H32 | C1 | C2 | H34 | 143.1° | 145.0° |
| H32 | C1 | C3 | H36 | 141.0° | 145.0° |
| H32 | C1 | C3 | H35 | 0.1° | 0.1° |
| H34 | C2 | C3 | H36 | 1.9° | 0.1° |
| H34 | C2 | C3 | H35 | 143.0° | 145.0° |
| H37 | C6 | C7 | H38 | 0.0° | 0.1° |
| H46 | C29 | C30 | H47 | 0.3° | 0.2° |
