XHU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | O4 | sing | 1.43Å | 1.48Å | |
| O4 | C5 | sing | 1.36Å | 1.44Å | |
| C5 | C6 | doub | 1.39Å | 1.43Å | Aromatic |
| C5 | C11 | sing | 1.39Å | 1.43Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | F9 | sing | 1.35Å | 1.36Å | |
| C8 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C12 | sing | 1.48Å | 1.45Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.43Å | 1.41Å | |
| C14 | C17 | doub | 1.40Å | 1.35Å | Aromatic |
| C15 | N16 | trip | 1.14Å | 1.18Å | |
| C17 | CL18 | sing | 1.74Å | 1.71Å | |
| C17 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | O21 | sing | 1.36Å | 1.33Å | |
| O21 | C22 | sing | 1.43Å | 1.44Å | |
| C22 | C23 | sing | 1.51Å | 1.48Å | |
| C23 | N24 | doub | 1.30Å | 1.34Å | Aromatic |
| C23 | C31 | sing | 1.46Å | 1.44Å | Aromatic |
| N24 | N25 | sing | 1.40Å | 1.33Å | Aromatic |
| N25 | C26 | sing | 1.37Å | 1.35Å | Aromatic |
| C26 | N27 | doub | 1.33Å | 1.33Å | Aromatic |
| C26 | C31 | sing | 1.41Å | 1.43Å | Aromatic |
| N27 | C28 | sing | 1.32Å | 1.35Å | Aromatic |
| C28 | C29 | doub | 1.39Å | 1.43Å | Aromatic |
| C29 | C30 | sing | 1.37Å | 1.39Å | Aromatic |
| C30 | C31 | doub | 1.40Å | 1.37Å | 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 | |
| C28 | H45 | sing | 1.08Å | 1.08Å | |
| C1 | H32 | sing | 1.09Å | 1.10Å | |
| C1 | H33 | sing | 1.09Å | 1.10Å | |
| C2 | H34 | sing | 1.09Å | 1.10Å | |
| C3 | H35 | sing | 1.09Å | 1.10Å | |
| C3 | H36 | 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 | 60.0° | 60.0° |
| C1 | C2 | C3 | 58.9° | 60.0° |
| C1 | C2 | O4 | 112.3° | 117.5° |
| C2 | C1 | H32 | 120.0° | 117.5° |
| C2 | C1 | H33 | 120.0° | 117.4° |
| C1 | C2 | H34 | 116.8° | 117.5° |
| C1 | C3 | C2 | 61.1° | 60.0° |
| C3 | C1 | H32 | 120.0° | 117.5° |
| C3 | C1 | H33 | 120.0° | 117.5° |
| C1 | C3 | H35 | 119.8° | 117.5° |
| C1 | C3 | H36 | 119.8° | 117.5° |
| C3 | C2 | O4 | 119.4° | 117.5° |
| C3 | C2 | H34 | 117.1° | 117.5° |
| C2 | C3 | H35 | 119.8° | 117.5° |
| C2 | C3 | H36 | 119.8° | 117.4° |
| C2 | O4 | C5 | 125.1° | 117.1° |
| O4 | C2 | H34 | 118.2° | 115.5° |
| O4 | C5 | C6 | 115.1° | 120.0° |
| O4 | C5 | C11 | 125.6° | 119.9° |
| C6 | C5 | C11 | 119.2° | 120.0° |
| C5 | C6 | C7 | 119.7° | 120.3° |
| C5 | C6 | H37 | 120.2° | 119.8° |
| C5 | C11 | C10 | 120.1° | 119.9° |
| C5 | C11 | H39 | 120.0° | 120.0° |
| C6 | C7 | C8 | 120.6° | 120.1° |
| C7 | C6 | H37 | 120.1° | 119.9° |
| C6 | C7 | H38 | 119.7° | 119.9° |
| C7 | C8 | F9 | 115.9° | 120.0° |
| C7 | C8 | C10 | 122.0° | 120.0° |
| C8 | C7 | H38 | 119.7° | 120.0° |
| F9 | C8 | C10 | 121.6° | 120.0° |
| C8 | C10 | C11 | 118.3° | 119.8° |
| C8 | C10 | C12 | 118.9° | 120.1° |
| C11 | C10 | C12 | 122.7° | 120.1° |
| C10 | C11 | H39 | 119.9° | 120.1° |
| C10 | C12 | C13 | 118.8° | 120.1° |
| C10 | C12 | C20 | 122.5° | 120.1° |
| C13 | C12 | C20 | 118.2° | 119.9° |
| C12 | C13 | C14 | 122.9° | 119.9° |
| C12 | C13 | H40 | 118.6° | 120.1° |
| C12 | C20 | C19 | 119.1° | 120.1° |
| C12 | C20 | O21 | 116.3° | 120.0° |
| C13 | C14 | C15 | 120.6° | 120.1° |
| C13 | C14 | C17 | 116.9° | 119.9° |
| C14 | C13 | H40 | 118.5° | 120.1° |
| C15 | C14 | C17 | 122.5° | 120.0° |
| C14 | C15 | N16 | 177.9° | 179.9° |
| C14 | C17 | CL18 | 122.8° | 120.0° |
| C14 | C17 | C19 | 122.6° | 120.1° |
| CL18 | C17 | C19 | 114.6° | 119.9° |
| C17 | C19 | C20 | 120.2° | 120.2° |
| C17 | C19 | H41 | 119.9° | 119.9° |
| C19 | C20 | O21 | 124.5° | 120.0° |
| C20 | C19 | H41 | 119.9° | 119.8° |
| C20 | O21 | C22 | 117.1° | 117.0° |
| O21 | C22 | C23 | 110.3° | 109.4° |
| O21 | C22 | H43 | 109.3° | 109.5° |
| O21 | C22 | H42 | 109.3° | 109.4° |
| C22 | C23 | N24 | 121.5° | 126.2° |
| C22 | C23 | C31 | 129.0° | 126.2° |
| C23 | C22 | H43 | 109.3° | 109.5° |
| C23 | C22 | H42 | 109.3° | 109.5° |
| N24 | C23 | C31 | 109.3° | 107.6° |
| C23 | N24 | N25 | 107.5° | 110.1° |
| C23 | C31 | C26 | 104.1° | 106.4° |
| C23 | C31 | C30 | 138.2° | 134.2° |
| N24 | N25 | C26 | 113.1° | 109.2° |
| N24 | N25 | H44 | 123.4° | 125.4° |
| N25 | C26 | N27 | 127.5° | 133.6° |
| N25 | C26 | C31 | 106.0° | 106.6° |
| C26 | N25 | H44 | 123.5° | 125.4° |
| N27 | C26 | C31 | 126.4° | 119.8° |
| C26 | N27 | C28 | 115.0° | 121.5° |
| C26 | C31 | C30 | 117.6° | 119.3° |
| N27 | C28 | C29 | 123.2° | 121.6° |
| N27 | C28 | H45 | 118.4° | 119.2° |
| C28 | C29 | C30 | 119.4° | 119.7° |
| C29 | C28 | H45 | 118.4° | 119.2° |
| C28 | C29 | H46 | 120.3° | 120.2° |
| C29 | C30 | C31 | 118.4° | 118.1° |
| C30 | C29 | H46 | 120.3° | 120.2° |
| C29 | C30 | H47 | 120.8° | 120.9° |
| C31 | C30 | H47 | 120.8° | 121.0° |
| H43 | C22 | H42 | 109.4° | 109.5° |
| H32 | C1 | H33 | 109.5° | 115.6° |
| H35 | C3 | H36 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | H32 | 109.5° | 107.5° |
| C2 | C1 | C3 | H33 | 109.5° | 107.4° |
| C1 | C2 | C3 | O4 | 99.7° | 107.5° |
| C1 | C2 | C3 | H34 | 106.4° | 107.5° |
| C1 | C2 | O4 | H34 | 140.5° | 145.7° |
| C1 | C2 | O4 | C5 | 83.9° | 156.1° |
| C2 | C1 | H32 | H33 | 144.8° | 145.7° |
| C2 | C1 | C3 | H35 | 109.8° | 107.5° |
| C2 | C1 | C3 | H36 | 109.8° | 107.4° |
| C3 | C1 | H32 | H33 | 144.7° | 145.7° |
| C1 | C3 | H35 | H36 | 144.1° | 145.7° |
| C3 | C2 | O4 | H34 | 153.7° | 145.7° |
| C3 | C2 | O4 | C5 | 149.7° | 135.2° |
| C2 | C3 | H35 | H36 | 144.1° | 145.6° |
| C2 | O4 | C5 | C6 | 0.5° | 174.4° |
| C2 | O4 | C5 | C11 | 177.4° | 5.5° |
| O4 | C2 | C1 | H32 | 2.4° | 0.0° |
| O4 | C2 | C1 | H33 | 138.7° | 145.0° |
| O4 | C2 | C3 | H35 | 10.1° | 0.0° |
| O4 | C2 | C3 | H36 | 150.5° | 145.0° |
| O4 | C5 | C6 | C11 | 178.0° | 180.0° |
| O4 | C5 | C6 | C7 | 176.1° | 180.0° |
| O4 | C5 | C11 | C10 | 175.6° | 180.0° |
| O4 | C5 | C11 | H39 | 4.4° | 0.0° |
| C5 | O4 | C2 | H34 | 56.6° | 10.5° |
| O4 | C5 | C6 | H37 | 3.8° | 0.0° |
| C5 | C6 | C7 | H37 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.8° | 0.3° |
| C6 | C5 | C11 | C10 | 2.2° | 0.0° |
| C6 | C5 | C11 | H39 | 177.8° | 180.0° |
| C5 | C6 | C7 | H38 | 179.3° | 180.0° |
| C11 | C5 | C6 | C7 | 1.9° | 0.0° |
| C5 | C11 | C10 | C8 | 0.2° | 0.3° |
| C5 | C11 | C10 | H39 | 180.0° | 180.0° |
| C5 | C11 | C10 | C12 | 176.0° | 180.0° |
| C11 | C5 | C6 | H37 | 178.1° | 180.0° |
| C6 | C7 | C8 | H38 | 180.0° | 179.7° |
| C6 | C7 | C8 | F9 | 169.3° | 180.0° |
| C6 | C7 | C8 | C10 | 3.2° | 0.6° |
| C7 | C8 | F9 | C10 | 172.6° | 179.4° |
| C7 | C8 | C10 | C11 | 2.9° | 0.6° |
| C7 | C8 | C10 | C12 | 178.9° | 179.7° |
| C8 | C7 | C6 | H37 | 179.2° | 179.7° |
| F9 | C8 | C10 | C11 | 169.2° | 180.0° |
| F9 | C8 | C10 | C12 | 6.8° | 0.3° |
| F9 | C8 | C7 | H38 | 10.7° | 0.3° |
| C8 | C10 | C11 | C12 | 175.9° | 179.7° |
| C8 | C10 | C12 | C13 | 58.5° | 115.3° |
| C8 | C10 | C12 | C20 | 129.2° | 64.7° |
| C8 | C10 | C11 | H39 | 179.8° | 179.7° |
| C10 | C8 | C7 | H38 | 176.8° | 179.7° |
| C11 | C10 | C12 | C13 | 117.3° | 65.0° |
| C11 | C10 | C12 | C20 | 55.0° | 115.0° |
| C10 | C12 | C13 | C20 | 172.6° | 180.0° |
| C10 | C12 | C13 | C14 | 171.6° | 179.9° |
| C10 | C12 | C20 | C19 | 169.6° | 179.4° |
| C10 | C12 | C20 | O21 | 8.6° | 0.2° |
| C12 | C10 | C11 | H39 | 4.0° | 0.0° |
| C10 | C12 | C13 | H40 | 8.4° | 0.3° |
| C12 | C13 | C14 | H40 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 179.3° | 179.7° |
| C12 | C13 | C14 | C17 | 1.0° | 0.2° |
| C13 | C12 | C20 | C19 | 2.7° | 0.5° |
| C13 | C12 | C20 | O21 | 179.1° | 179.7° |
| C20 | C12 | C13 | C14 | 1.1° | 0.0° |
| C12 | C20 | C19 | C17 | 2.3° | 0.8° |
| C12 | C20 | C19 | O21 | 178.1° | 179.2° |
| C12 | C20 | O21 | C22 | 179.9° | 179.2° |
| C20 | C12 | C13 | H40 | 178.9° | 179.7° |
| C12 | C20 | C19 | H41 | 177.7° | 179.8° |
| C13 | C14 | C15 | C17 | 178.2° | 180.0° |
| C13 | C14 | C15 | N16 | 16.9° | 53.0° |
| C13 | C14 | C17 | CL18 | 179.7° | 180.0° |
| C13 | C14 | C17 | C19 | 1.5° | 0.0° |
| C15 | C14 | C17 | CL18 | 1.4° | 0.0° |
| C15 | C14 | C17 | C19 | 179.7° | 180.0° |
| C15 | C14 | C13 | H40 | 0.7° | 0.0° |
| C17 | C14 | C15 | N16 | 161.3° | 127.0° |
| C14 | C17 | CL18 | C19 | 178.9° | 180.0° |
| C14 | C17 | C19 | C20 | 0.2° | 0.6° |
| C17 | C14 | C13 | H40 | 179.0° | 180.0° |
| C14 | C17 | C19 | H41 | 179.9° | 180.0° |
| CL18 | C17 | C19 | C20 | 178.7° | 179.5° |
| CL18 | C17 | C19 | H41 | 1.2° | 0.0° |
| C17 | C19 | C20 | H41 | 180.0° | 179.4° |
| C17 | C19 | C20 | O21 | 179.6° | 180.0° |
| C19 | C20 | O21 | C22 | 1.8° | 0.0° |
| C20 | O21 | C22 | C23 | 176.6° | 180.0° |
| O21 | C20 | C19 | H41 | 0.4° | 0.5° |
| C20 | O21 | C22 | H43 | 63.2° | 60.0° |
| C20 | O21 | C22 | H42 | 56.5° | 60.0° |
| O21 | C22 | C23 | H43 | 120.1° | 120.0° |
| O21 | C22 | C23 | H42 | 120.2° | 120.0° |
| O21 | C22 | C23 | N24 | 119.1° | 90.1° |
| O21 | C22 | C23 | C31 | 67.6° | 90.4° |
| O21 | C22 | H43 | H42 | 119.6° | 120.0° |
| C22 | C23 | N24 | C31 | 174.5° | 179.6° |
| C22 | C23 | N24 | N25 | 173.2° | 179.9° |
| C22 | C23 | C31 | C26 | 172.8° | 179.9° |
| C22 | C23 | C31 | C30 | 5.4° | 0.1° |
| C23 | C22 | H43 | H42 | 119.6° | 120.0° |
| C23 | N24 | N25 | C26 | 0.9° | 0.0° |
| N24 | C23 | C31 | C26 | 1.2° | 0.5° |
| N24 | C23 | C31 | C30 | 179.4° | 179.7° |
| N24 | C23 | C22 | H43 | 1.1° | 149.9° |
| N24 | C23 | C22 | H42 | 120.8° | 29.9° |
| C23 | N24 | N25 | H44 | 179.1° | 179.9° |
| C31 | C23 | N24 | N25 | 1.3° | 0.3° |
| C23 | C31 | C26 | N25 | 0.7° | 0.4° |
| C23 | C31 | C26 | N27 | 178.4° | 179.9° |
| C23 | C31 | C26 | C30 | 178.6° | 179.9° |
| C23 | C31 | C30 | C29 | 177.4° | 180.0° |
| C31 | C23 | C22 | H43 | 172.3° | 29.6° |
| C31 | C23 | C22 | H42 | 52.6° | 149.7° |
| C23 | C31 | C30 | H47 | 2.6° | 0.2° |
| N24 | N25 | C26 | H44 | 180.0° | 179.9° |
| N24 | N25 | C26 | N27 | 179.1° | 179.8° |
| N24 | N25 | C26 | C31 | 0.1° | 0.3° |
| N25 | C26 | N27 | C31 | 178.8° | 179.5° |
| N25 | C26 | N27 | C28 | 178.7° | 179.4° |
| N25 | C26 | C31 | C30 | 179.3° | 179.7° |
| C26 | N27 | C28 | C29 | 0.2° | 0.1° |
| N27 | C26 | C31 | C30 | 0.2° | 0.1° |
| C26 | N27 | C28 | H45 | 179.8° | 179.9° |
| N27 | C26 | N25 | H44 | 0.9° | 0.3° |
| C31 | C26 | N27 | C28 | 0.2° | 0.0° |
| C26 | C31 | C30 | C29 | 0.6° | 0.2° |
| C31 | C26 | N25 | H44 | 179.9° | 179.8° |
| C26 | C31 | C30 | H47 | 179.4° | 180.0° |
| N27 | C28 | C29 | H45 | 180.0° | 180.0° |
| N27 | C28 | C29 | C30 | 0.2° | 0.0° |
| N27 | C28 | C29 | H46 | 179.8° | 179.9° |
| C28 | C29 | C30 | H46 | 180.0° | 179.9° |
| C28 | C29 | C30 | C31 | 0.6° | 0.1° |
| C28 | C29 | C30 | H47 | 179.4° | 180.0° |
| C29 | C30 | C31 | H47 | 180.0° | 179.9° |
| C30 | C29 | C28 | H45 | 179.8° | 180.0° |
| C31 | C30 | C29 | H46 | 179.4° | 179.8° |
| H45 | C28 | C29 | H46 | 0.2° | 0.0° |
| H32 | C1 | C2 | H34 | 143.6° | 145.0° |
| H32 | C1 | C3 | H35 | 0.3° | 0.0° |
| H32 | C1 | C3 | H36 | 140.8° | 145.1° |
| H33 | C1 | C2 | H34 | 2.5° | 0.1° |
| H33 | C1 | C3 | H35 | 140.8° | 145.1° |
| H33 | C1 | C3 | H36 | 0.3° | 0.0° |
| H34 | C2 | C3 | H35 | 143.9° | 145.0° |
| H34 | C2 | C3 | H36 | 3.4° | 0.0° |
| H37 | C6 | C7 | H38 | 0.8° | 0.0° |
| H46 | C29 | C30 | H47 | 0.6° | 0.1° |
