XNX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C21 | doub | 1.22Å | 1.30Å | |
| O2 | C21 | sing | 1.35Å | 1.23Å | |
| C21 | C18 | sing | 1.48Å | 1.49Å | |
| C18 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C7 | sing | 1.48Å | 1.49Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| CL2 | C10 | sing | 1.74Å | 1.73Å | |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | N1 | doub | 1.31Å | 1.32Å | Aromatic |
| C7 | C4 | sing | 1.47Å | 1.43Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.38Å | Aromatic |
| F1 | C5 | sing | 1.35Å | 1.35Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.48Å | 1.51Å | |
| N2 | C8 | sing | 1.35Å | 1.40Å | |
| N2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | CL1 | sing | 1.74Å | 1.73Å | |
| C8 | O1 | doub | 1.22Å | 1.22Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C21 | O2 | 123.2° | 120.0° |
| O3 | C21 | C18 | 116.4° | 120.0° |
| O2 | C21 | C18 | 120.4° | 120.0° |
| C21 | O2 | H11 | 109.5° | 117.0° |
| C21 | C18 | C19 | 121.8° | 120.0° |
| C21 | C18 | C17 | 119.5° | 120.1° |
| C19 | C18 | C17 | 118.7° | 119.9° |
| C18 | C19 | C20 | 120.5° | 120.0° |
| C18 | C19 | H10 | 119.7° | 120.0° |
| C18 | C17 | C16 | 120.6° | 120.0° |
| C18 | C17 | H3 | 119.7° | 119.9° |
| C19 | C20 | C15 | 120.5° | 120.0° |
| C19 | C20 | H4 | 119.7° | 120.0° |
| C20 | C19 | H10 | 119.7° | 120.0° |
| C17 | C16 | C15 | 120.7° | 120.1° |
| C16 | C17 | H3 | 119.7° | 120.1° |
| C17 | C16 | H9 | 119.7° | 120.0° |
| C20 | C15 | C16 | 118.9° | 120.0° |
| C20 | C15 | C7 | 120.7° | 120.0° |
| C15 | C20 | H4 | 119.7° | 120.0° |
| C16 | C15 | C7 | 120.4° | 120.0° |
| C15 | C16 | H9 | 119.7° | 120.0° |
| C15 | C7 | N1 | 117.8° | 126.2° |
| C15 | C7 | C4 | 129.8° | 126.2° |
| C12 | C11 | C10 | 119.6° | 120.1° |
| C11 | C12 | C13 | 120.4° | 120.3° |
| C12 | C11 | H7 | 120.2° | 119.9° |
| C11 | C12 | H8 | 119.8° | 119.8° |
| C11 | C10 | CL2 | 117.9° | 120.0° |
| C11 | C10 | C9 | 121.7° | 119.9° |
| C10 | C11 | H7 | 120.2° | 119.9° |
| CL2 | C10 | C9 | 120.4° | 120.1° |
| C12 | C13 | C14 | 119.4° | 120.2° |
| C12 | C13 | H2 | 120.3° | 119.9° |
| C13 | C12 | H8 | 119.8° | 119.8° |
| N1 | C7 | C4 | 112.4° | 107.6° |
| C7 | N1 | N2 | 105.8° | 110.0° |
| C7 | C4 | C5 | 139.9° | 133.8° |
| C7 | C4 | C3 | 104.4° | 106.3° |
| C10 | C9 | C14 | 117.1° | 119.6° |
| C10 | C9 | C8 | 121.7° | 120.2° |
| N1 | N2 | C8 | 121.0° | 125.4° |
| N1 | N2 | C3 | 111.3° | 109.2° |
| F1 | C5 | C4 | 118.3° | 120.2° |
| F1 | C5 | C6 | 117.8° | 120.2° |
| C13 | C14 | C9 | 121.8° | 119.9° |
| C13 | C14 | CL1 | 118.3° | 120.1° |
| C14 | C13 | H2 | 120.3° | 120.0° |
| C5 | C4 | C3 | 115.7° | 119.8° |
| C4 | C5 | C6 | 123.8° | 119.6° |
| C4 | C3 | N2 | 106.1° | 106.8° |
| C4 | C3 | C2 | 121.8° | 119.6° |
| C14 | C9 | C8 | 121.1° | 120.2° |
| C9 | C14 | CL1 | 119.8° | 120.0° |
| C9 | C8 | N2 | 120.7° | 120.0° |
| C9 | C8 | O1 | 119.4° | 120.0° |
| C8 | N2 | C3 | 127.6° | 125.4° |
| N2 | C8 | O1 | 119.8° | 120.0° |
| N2 | C3 | C2 | 132.0° | 133.5° |
| C5 | C6 | C1 | 118.7° | 120.4° |
| C5 | C6 | H1 | 120.7° | 119.8° |
| C3 | C2 | C1 | 119.6° | 119.9° |
| C3 | C2 | H6 | 120.2° | 120.1° |
| C6 | C1 | C2 | 120.5° | 120.6° |
| C1 | C6 | H1 | 120.6° | 119.8° |
| C6 | C1 | H5 | 119.8° | 119.7° |
| C2 | C1 | H5 | 119.7° | 119.7° |
| C1 | C2 | H6 | 120.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C21 | O2 | C18 | 176.7° | 179.9° |
| O3 | C21 | C18 | C19 | 4.2° | 0.0° |
| O3 | C21 | C18 | C17 | 175.7° | 179.8° |
| O3 | C21 | O2 | H11 | 0.0° | 0.1° |
| O2 | C21 | C18 | C19 | 172.7° | 180.0° |
| O2 | C21 | C18 | C17 | 7.4° | 0.3° |
| C21 | C18 | C19 | C17 | 179.9° | 179.8° |
| C21 | C18 | C19 | C20 | 178.0° | 180.0° |
| C21 | C18 | C17 | C16 | 178.6° | 180.0° |
| C21 | C18 | C17 | H3 | 1.4° | 0.0° |
| C21 | C18 | C19 | H10 | 2.0° | 0.3° |
| C18 | C21 | O2 | H11 | 176.7° | 180.0° |
| C18 | C19 | C20 | H10 | 180.0° | 179.7° |
| C19 | C18 | C17 | C16 | 1.3° | 0.3° |
| C18 | C19 | C20 | C15 | 1.0° | 0.0° |
| C19 | C18 | C17 | H3 | 178.7° | 179.7° |
| C18 | C19 | C20 | H4 | 178.9° | 180.0° |
| C17 | C18 | C19 | C20 | 1.9° | 0.3° |
| C18 | C17 | C16 | H3 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.2° | 0.0° |
| C18 | C17 | C16 | H9 | 179.8° | 180.0° |
| C17 | C18 | C19 | H10 | 178.1° | 179.9° |
| C19 | C20 | C15 | H4 | 180.0° | 180.0° |
| C19 | C20 | C15 | C16 | 0.5° | 0.3° |
| C19 | C20 | C15 | C7 | 179.3° | 180.0° |
| C17 | C16 | C15 | C20 | 1.1° | 0.3° |
| C17 | C16 | C15 | H9 | 180.0° | 180.0° |
| C17 | C16 | C15 | C7 | 179.9° | 180.0° |
| C20 | C15 | C16 | C7 | 178.9° | 179.8° |
| C20 | C15 | C7 | N1 | 41.6° | 35.0° |
| C20 | C15 | C7 | C4 | 136.3° | 145.0° |
| C20 | C15 | C16 | H9 | 178.9° | 179.7° |
| C15 | C20 | C19 | H10 | 179.0° | 179.7° |
| C16 | C15 | C7 | N1 | 137.3° | 144.8° |
| C16 | C15 | C7 | C4 | 44.8° | 35.2° |
| C15 | C16 | C17 | H3 | 179.8° | 180.0° |
| C16 | C15 | C20 | H4 | 179.6° | 179.7° |
| C15 | C7 | N1 | C4 | 178.3° | 180.0° |
| C15 | C7 | N1 | N2 | 177.8° | 180.0° |
| C15 | C7 | C4 | C5 | 0.2° | 0.1° |
| C15 | C7 | C4 | C3 | 177.8° | 180.0° |
| C7 | C15 | C20 | H4 | 0.7° | 0.0° |
| C7 | C15 | C16 | H9 | 0.0° | 0.0° |
| C12 | C11 | C10 | H7 | 180.0° | 180.0° |
| C12 | C11 | C10 | CL2 | 176.9° | 179.7° |
| C11 | C12 | C13 | H8 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 1.1° | 0.0° |
| C11 | C12 | C13 | C14 | 0.7° | 0.1° |
| C11 | C12 | C13 | H2 | 179.3° | 180.0° |
| C11 | C10 | CL2 | C9 | 178.0° | 179.7° |
| C10 | C11 | C12 | C13 | 0.5° | 0.0° |
| C11 | C10 | C9 | C14 | 0.5° | 0.0° |
| C11 | C10 | C9 | C8 | 176.9° | 180.0° |
| C10 | C11 | C12 | H8 | 179.5° | 180.0° |
| CL2 | C10 | C9 | C14 | 177.4° | 179.7° |
| CL2 | C10 | C9 | C8 | 5.3° | 0.3° |
| CL2 | C10 | C11 | H7 | 3.1° | 0.3° |
| C12 | C13 | C14 | H2 | 180.0° | 179.9° |
| C12 | C13 | C14 | C9 | 1.3° | 0.1° |
| C12 | C13 | C14 | CL1 | 175.7° | 180.0° |
| C13 | C12 | C11 | H7 | 179.5° | 180.0° |
| N1 | C7 | C4 | C5 | 177.8° | 180.0° |
| N1 | C7 | C4 | C3 | 0.2° | 0.0° |
| C7 | N1 | N2 | C8 | 178.4° | 180.0° |
| C7 | N1 | N2 | C3 | 0.6° | 0.0° |
| C4 | C7 | N1 | N2 | 0.5° | 0.0° |
| C7 | C4 | C5 | F1 | 0.4° | 0.0° |
| C7 | C4 | C5 | C3 | 177.4° | 179.9° |
| C7 | C4 | C3 | N2 | 0.2° | 0.0° |
| C7 | C4 | C5 | C6 | 177.5° | 180.0° |
| C7 | C4 | C3 | C2 | 178.7° | 180.0° |
| C10 | C9 | C14 | C13 | 0.7° | 0.0° |
| C10 | C9 | C14 | C8 | 177.3° | 180.0° |
| C10 | C9 | C8 | N2 | 69.6° | 95.0° |
| C10 | C9 | C14 | CL1 | 176.2° | 180.0° |
| C10 | C9 | C8 | O1 | 105.6° | 85.0° |
| C9 | C10 | C11 | H7 | 178.9° | 180.0° |
| N1 | N2 | C3 | C4 | 0.5° | 0.0° |
| N1 | N2 | C8 | C9 | 3.8° | 5.1° |
| N1 | N2 | C8 | C3 | 178.8° | 179.9° |
| N1 | N2 | C8 | O1 | 179.0° | 174.9° |
| N1 | N2 | C3 | C2 | 178.8° | 180.0° |
| F1 | C5 | C4 | C6 | 177.9° | 180.0° |
| F1 | C5 | C4 | C3 | 177.8° | 179.9° |
| F1 | C5 | C6 | C1 | 178.0° | 179.9° |
| F1 | C5 | C6 | H1 | 2.1° | 0.1° |
| C13 | C14 | C9 | CL1 | 176.9° | 179.9° |
| C13 | C14 | C9 | C8 | 178.1° | 180.0° |
| C14 | C13 | C12 | H8 | 179.3° | 180.0° |
| C5 | C4 | C3 | N2 | 178.1° | 180.0° |
| C5 | C4 | C3 | C2 | 0.5° | 0.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.1° |
| C4 | C5 | C6 | H1 | 179.9° | 180.0° |
| C4 | C3 | N2 | C8 | 178.4° | 180.0° |
| C4 | C3 | N2 | C2 | 178.4° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C4 | C3 | C2 | C1 | 0.6° | 0.0° |
| C4 | C3 | C2 | H6 | 179.3° | 180.0° |
| C14 | C9 | C8 | N2 | 113.2° | 85.1° |
| C14 | C9 | C8 | O1 | 71.6° | 95.0° |
| C9 | C14 | C13 | H2 | 178.7° | 180.0° |
| C9 | C8 | N2 | O1 | 175.2° | 180.0° |
| C9 | C8 | N2 | C3 | 175.0° | 175.0° |
| C8 | C9 | C14 | CL1 | 1.1° | 0.1° |
| C8 | N2 | C3 | C2 | 0.1° | 0.0° |
| C3 | N2 | C8 | O1 | 0.2° | 5.0° |
| N2 | C3 | C2 | C1 | 177.5° | 180.0° |
| N2 | C3 | C2 | H6 | 2.5° | 0.0° |
| C5 | C6 | C1 | H1 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.1° | 0.1° |
| C5 | C6 | C1 | H5 | 179.9° | 179.9° |
| CL1 | C14 | C13 | H2 | 4.3° | 0.1° |
| C3 | C2 | C1 | C6 | 0.4° | 0.0° |
| C3 | C2 | C1 | H6 | 180.0° | 180.0° |
| C3 | C2 | C1 | H5 | 179.6° | 180.0° |
| C6 | C1 | C2 | H5 | 180.0° | 180.0° |
| C6 | C1 | C2 | H6 | 179.6° | 180.0° |
| C2 | C1 | C6 | H1 | 179.9° | 180.0° |
| H1 | C6 | C1 | H5 | 0.1° | 0.0° |
| H2 | C13 | C12 | H8 | 0.7° | 0.0° |
| H3 | C17 | C16 | H9 | 0.2° | 0.0° |
| H4 | C20 | C19 | H10 | 1.0° | 0.3° |
| H5 | C1 | C2 | H6 | 0.4° | 0.0° |
| H7 | C11 | C12 | H8 | 0.5° | 0.0° |
