XWX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | O3 | sing | 1.43Å | 1.42Å | |
| C2 | N4 | doub | 1.29Å | 1.34Å | |
| C2 | N7 | sing | 1.37Å | 1.43Å | |
| O3 | C22 | sing | 1.36Å | 1.37Å | |
| N4 | N5 | sing | 1.40Å | 1.35Å | |
| N5 | C6 | sing | 1.35Å | 1.39Å | |
| C6 | N7 | sing | 1.35Å | 1.40Å | |
| C6 | O9 | doub | 1.22Å | 1.16Å | |
| N7 | C8 | sing | 1.47Å | 1.47Å | |
| N10 | C11 | doub | 1.32Å | 1.38Å | Aromatic |
| N10 | C15 | sing | 1.32Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.45Å | Aromatic |
| C11 | O16 | sing | 1.36Å | 1.35Å | |
| C12 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | C23 | sing | 1.48Å | 1.43Å | |
| C13 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| O16 | C17 | sing | 1.43Å | 1.44Å | |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | CL24 | sing | 1.74Å | 1.74Å | |
| C20 | C21 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | C25 | sing | 1.51Å | 1.49Å | |
| C21 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| C22 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | H32 | sing | 1.08Å | 1.08Å | |
| C15 | H34 | sing | 1.08Å | 1.08Å | |
| C17 | H36 | sing | 1.09Å | 1.10Å | |
| C17 | H37 | sing | 1.09Å | 1.10Å | |
| C17 | H35 | sing | 1.09Å | 1.10Å | |
| C18 | H38 | sing | 1.08Å | 1.08Å | |
| C21 | H39 | sing | 1.08Å | 1.08Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å | |
| C25 | H41 | sing | 1.09Å | 1.10Å | |
| C25 | H42 | sing | 1.09Å | 1.10Å | |
| C1 | H26 | sing | 1.09Å | 1.10Å | |
| C1 | H27 | sing | 1.09Å | 1.10Å | |
| N5 | H28 | sing | 0.97Å | 1.00Å | |
| C8 | H29 | sing | 1.09Å | 1.10Å | |
| C8 | H31 | sing | 1.09Å | 1.10Å | |
| C8 | H30 | sing | 1.09Å | 1.10Å | |
| C14 | H33 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O3 | 112.3° | 109.5° |
| C1 | C2 | N4 | 125.3° | 125.6° |
| C1 | C2 | N7 | 124.0° | 125.6° |
| C2 | C1 | H26 | 108.8° | 109.5° |
| C2 | C1 | H27 | 108.8° | 109.5° |
| C1 | O3 | C22 | 113.9° | 117.0° |
| O3 | C1 | H26 | 108.8° | 109.5° |
| O3 | C1 | H27 | 108.8° | 109.4° |
| N4 | C2 | N7 | 110.6° | 108.8° |
| C2 | N4 | N5 | 105.7° | 108.1° |
| C2 | N7 | C6 | 105.8° | 108.3° |
| C2 | N7 | C8 | 128.9° | 125.8° |
| O3 | C22 | C21 | 123.9° | 120.1° |
| O3 | C22 | C23 | 114.3° | 120.1° |
| N4 | N5 | C6 | 113.0° | 107.3° |
| N4 | N5 | H28 | 123.5° | 126.4° |
| N5 | C6 | N7 | 104.9° | 107.4° |
| N5 | C6 | O9 | 128.1° | 126.3° |
| C6 | N5 | H28 | 123.5° | 126.3° |
| N7 | C6 | O9 | 127.0° | 126.3° |
| C6 | N7 | C8 | 125.3° | 125.8° |
| N7 | C8 | H29 | 109.5° | 109.5° |
| N7 | C8 | H31 | 109.5° | 109.5° |
| N7 | C8 | H30 | 109.5° | 109.4° |
| C11 | N10 | C15 | 116.8° | 121.8° |
| N10 | C11 | C12 | 122.9° | 120.5° |
| N10 | C11 | O16 | 119.8° | 119.8° |
| N10 | C15 | C14 | 124.3° | 121.1° |
| N10 | C15 | H34 | 117.9° | 119.5° |
| C12 | C11 | O16 | 117.3° | 119.8° |
| C11 | C12 | C13 | 116.9° | 118.9° |
| C11 | C12 | C23 | 124.1° | 120.6° |
| C11 | O16 | C17 | 119.9° | 117.0° |
| C13 | C12 | C23 | 119.0° | 120.6° |
| C12 | C13 | C14 | 120.3° | 118.4° |
| C12 | C13 | H32 | 119.8° | 120.8° |
| C12 | C23 | C18 | 117.3° | 120.1° |
| C12 | C23 | C22 | 124.8° | 120.2° |
| C13 | C14 | C15 | 118.8° | 119.4° |
| C14 | C13 | H32 | 119.9° | 120.8° |
| C13 | C14 | H33 | 120.6° | 120.3° |
| C14 | C15 | H34 | 117.8° | 119.4° |
| C15 | C14 | H33 | 120.6° | 120.3° |
| O16 | C17 | H36 | 109.5° | 109.5° |
| O16 | C17 | H37 | 109.5° | 109.4° |
| O16 | C17 | H35 | 109.5° | 109.5° |
| C19 | C18 | C23 | 120.0° | 119.9° |
| C18 | C19 | C20 | 123.5° | 120.3° |
| C18 | C19 | CL24 | 117.1° | 119.9° |
| C19 | C18 | H38 | 120.0° | 120.1° |
| C18 | C23 | C22 | 117.9° | 119.7° |
| C23 | C18 | H38 | 120.0° | 120.0° |
| C20 | C19 | CL24 | 119.4° | 119.9° |
| C19 | C20 | C21 | 116.5° | 120.3° |
| C19 | C20 | C25 | 122.7° | 119.9° |
| C21 | C20 | C25 | 120.7° | 119.9° |
| C20 | C21 | C22 | 120.3° | 120.1° |
| C20 | C21 | H39 | 119.9° | 120.0° |
| C20 | C25 | H40 | 109.5° | 109.5° |
| C20 | C25 | H41 | 109.5° | 109.5° |
| C20 | C25 | H42 | 109.5° | 109.5° |
| C21 | C22 | C23 | 121.7° | 119.8° |
| C22 | C21 | H39 | 119.9° | 119.9° |
| H36 | C17 | H37 | 109.5° | 109.5° |
| H36 | C17 | H35 | 109.5° | 109.5° |
| H37 | C17 | H35 | 109.5° | 109.4° |
| H40 | C25 | H41 | 109.5° | 109.5° |
| H40 | C25 | H42 | 109.5° | 109.4° |
| H41 | C25 | H42 | 109.5° | 109.5° |
| H26 | C1 | H27 | 109.5° | 109.4° |
| H29 | C8 | H31 | 109.4° | 109.4° |
| H29 | C8 | H30 | 109.5° | 109.5° |
| H31 | C8 | H30 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O3 | H26 | 120.5° | 120.0° |
| C2 | C1 | O3 | H27 | 120.4° | 120.0° |
| C1 | C2 | N4 | N7 | 178.0° | 179.7° |
| C2 | C1 | O3 | C22 | 177.5° | 180.0° |
| C1 | C2 | N4 | N5 | 176.7° | 180.0° |
| C1 | C2 | N7 | C6 | 176.9° | 179.9° |
| C1 | C2 | N7 | C8 | 1.4° | 0.1° |
| C2 | C1 | H26 | H27 | 118.7° | 120.0° |
| O3 | C1 | C2 | N4 | 110.9° | 0.0° |
| O3 | C1 | C2 | N7 | 71.4° | 179.7° |
| C1 | O3 | C22 | C21 | 0.2° | 0.0° |
| C1 | O3 | C22 | C23 | 179.7° | 180.0° |
| O3 | C1 | H26 | H27 | 118.7° | 119.9° |
| C2 | N4 | N5 | C6 | 1.0° | 0.1° |
| N4 | C2 | N7 | C6 | 1.1° | 0.4° |
| N4 | C2 | N7 | C8 | 179.4° | 179.8° |
| N4 | C2 | C1 | H26 | 128.7° | 120.1° |
| N4 | C2 | C1 | H27 | 9.5° | 119.9° |
| C2 | N4 | N5 | H28 | 179.0° | 180.0° |
| N7 | C2 | N4 | N5 | 1.3° | 0.3° |
| C2 | N7 | C6 | N5 | 0.5° | 0.4° |
| C2 | N7 | C6 | C8 | 178.4° | 179.8° |
| C2 | N7 | C6 | O9 | 179.1° | 179.8° |
| N7 | C2 | C1 | H26 | 49.0° | 60.3° |
| N7 | C2 | C1 | H27 | 168.2° | 59.7° |
| C2 | N7 | C8 | H29 | 180.0° | 90.0° |
| C2 | N7 | C8 | H31 | 60.0° | 150.1° |
| C2 | N7 | C8 | H30 | 60.0° | 30.1° |
| O3 | C22 | C23 | C12 | 0.7° | 0.0° |
| O3 | C22 | C23 | C18 | 179.0° | 180.0° |
| O3 | C22 | C21 | C20 | 179.8° | 180.0° |
| O3 | C22 | C21 | C23 | 179.5° | 180.0° |
| O3 | C22 | C21 | H39 | 0.2° | 0.0° |
| C22 | O3 | C1 | H26 | 57.1° | 60.0° |
| C22 | O3 | C1 | H27 | 62.1° | 60.0° |
| N4 | N5 | C6 | H28 | 180.0° | 179.9° |
| N4 | N5 | C6 | N7 | 0.3° | 0.2° |
| N4 | N5 | C6 | O9 | 179.9° | 180.0° |
| N5 | C6 | N7 | O9 | 179.6° | 179.8° |
| N5 | C6 | N7 | C8 | 178.9° | 179.8° |
| N7 | C6 | N5 | H28 | 179.7° | 179.7° |
| C6 | N7 | C8 | H29 | 2.0° | 89.8° |
| C6 | N7 | C8 | H31 | 118.0° | 30.2° |
| C6 | N7 | C8 | H30 | 122.0° | 150.2° |
| O9 | C6 | N7 | C8 | 0.7° | 0.0° |
| O9 | C6 | N5 | H28 | 0.1° | 0.1° |
| N7 | C8 | H29 | H31 | 120.0° | 120.0° |
| N7 | C8 | H29 | H30 | 120.0° | 120.0° |
| N7 | C8 | H31 | H30 | 120.0° | 120.0° |
| N10 | C11 | C12 | O16 | 178.5° | 179.8° |
| N10 | C11 | C12 | C13 | 0.5° | 0.2° |
| N10 | C11 | C12 | C23 | 178.9° | 179.7° |
| C11 | N10 | C15 | C14 | 1.3° | 0.5° |
| N10 | C11 | O16 | C17 | 1.9° | 0.3° |
| C11 | N10 | C15 | H34 | 178.8° | 180.0° |
| C15 | N10 | C11 | C12 | 1.4° | 0.1° |
| C15 | N10 | C11 | O16 | 179.9° | 179.7° |
| N10 | C15 | C14 | C13 | 0.1° | 0.7° |
| N10 | C15 | C14 | H34 | 180.0° | 179.5° |
| N10 | C15 | C14 | H33 | 179.9° | 179.2° |
| C11 | C12 | C13 | C23 | 178.6° | 179.9° |
| C11 | C12 | C13 | C14 | 0.8° | 0.0° |
| C12 | C11 | O16 | C17 | 179.6° | 180.0° |
| C11 | C12 | C23 | C18 | 108.1° | 115.0° |
| C11 | C12 | C23 | C22 | 71.5° | 65.0° |
| C11 | C12 | C13 | H32 | 179.2° | 179.6° |
| O16 | C11 | C12 | C13 | 179.0° | 180.0° |
| O16 | C11 | C12 | C23 | 2.5° | 0.0° |
| C11 | O16 | C17 | H36 | 180.0° | 180.0° |
| C11 | O16 | C17 | H37 | 60.0° | 60.0° |
| C11 | O16 | C17 | H35 | 60.0° | 60.0° |
| C12 | C13 | C14 | H32 | 180.0° | 179.5° |
| C12 | C13 | C14 | C15 | 1.0° | 0.5° |
| C13 | C12 | C23 | C18 | 70.3° | 65.0° |
| C13 | C12 | C23 | C22 | 110.0° | 115.0° |
| C12 | C13 | C14 | H33 | 179.0° | 179.5° |
| C23 | C12 | C13 | C14 | 177.8° | 180.0° |
| C12 | C23 | C18 | C19 | 179.4° | 180.0° |
| C12 | C23 | C18 | C22 | 179.7° | 180.0° |
| C12 | C23 | C22 | C21 | 178.9° | 180.0° |
| C23 | C12 | C13 | H32 | 2.2° | 0.5° |
| C12 | C23 | C18 | H38 | 0.6° | 0.3° |
| C13 | C14 | C15 | H33 | 180.0° | 180.0° |
| C13 | C14 | C15 | H34 | 179.9° | 179.8° |
| C15 | C14 | C13 | H32 | 179.1° | 180.0° |
| O16 | C17 | H36 | H37 | 120.0° | 120.0° |
| O16 | C17 | H36 | H35 | 120.0° | 120.0° |
| O16 | C17 | H37 | H35 | 120.0° | 120.0° |
| C19 | C18 | C23 | H38 | 180.0° | 179.7° |
| C18 | C19 | C20 | CL24 | 179.1° | 180.0° |
| C18 | C19 | C20 | C21 | 2.0° | 0.0° |
| C18 | C19 | C20 | C25 | 180.0° | 180.0° |
| C19 | C18 | C23 | C22 | 0.9° | 0.0° |
| C23 | C18 | C19 | C20 | 0.9° | 0.0° |
| C23 | C18 | C19 | CL24 | 180.0° | 180.0° |
| C18 | C23 | C22 | C21 | 1.5° | 0.0° |
| C19 | C20 | C21 | C25 | 178.0° | 179.9° |
| C19 | C20 | C21 | C22 | 1.5° | 0.0° |
| C20 | C19 | C18 | H38 | 179.1° | 179.7° |
| C19 | C20 | C21 | H39 | 178.6° | 180.0° |
| C19 | C20 | C25 | H40 | 88.9° | 90.0° |
| C19 | C20 | C25 | H41 | 151.1° | 150.0° |
| C19 | C20 | C25 | H42 | 31.1° | 30.0° |
| CL24 | C19 | C20 | C21 | 178.8° | 180.0° |
| CL24 | C19 | C20 | C25 | 0.8° | 0.0° |
| CL24 | C19 | C18 | H38 | 0.1° | 0.3° |
| C20 | C21 | C22 | H39 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.3° | 0.0° |
| C21 | C20 | C25 | H40 | 89.0° | 90.0° |
| C21 | C20 | C25 | H41 | 31.0° | 30.0° |
| C21 | C20 | C25 | H42 | 151.0° | 150.0° |
| C25 | C20 | C21 | C22 | 179.5° | 180.0° |
| C25 | C20 | C21 | H39 | 0.5° | 0.0° |
| C20 | C25 | H40 | H41 | 120.0° | 120.0° |
| C20 | C25 | H40 | H42 | 120.0° | 120.0° |
| C20 | C25 | H41 | H42 | 120.0° | 120.0° |
| C22 | C23 | C18 | H38 | 179.1° | 179.7° |
| C23 | C22 | C21 | H39 | 179.7° | 180.0° |
| H32 | C13 | C14 | H33 | 1.0° | 0.0° |
| H34 | C15 | C14 | H33 | 0.1° | 0.3° |
| H36 | C17 | H37 | H35 | 120.0° | 120.0° |
| H40 | C25 | H41 | H42 | 120.0° | 120.0° |
| H29 | C8 | H31 | H30 | 120.0° | 120.0° |
