XPD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| F28 | C11 | sing | 1.35Å | 1.35Å | |
| C3 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C20 | sing | 1.53Å | 1.51Å | |
| C16 | C18 | sing | 1.53Å | 1.52Å | |
| C10 | O27 | sing | 1.36Å | 1.40Å | |
| C10 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | O27 | sing | 1.43Å | 1.44Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| O26 | C9 | sing | 1.36Å | 1.38Å | |
| O26 | C15 | sing | 1.43Å | 1.42Å | |
| C6 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | CL29 | sing | 1.74Å | 1.72Å | |
| C20 | C17 | sing | 1.53Å | 1.52Å | |
| C18 | N23 | sing | 1.47Å | 1.46Å | |
| C9 | C8 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | C13 | sing | 1.51Å | 1.49Å | |
| C1 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | O24 | doub | 1.21Å | 1.23Å | |
| C13 | N22 | sing | 1.35Å | 1.39Å | |
| C8 | N22 | sing | 1.40Å | 1.41Å | |
| C8 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C14 | sing | 1.48Å | 1.50Å | |
| N23 | C19 | sing | 1.47Å | 1.45Å | |
| N23 | C14 | sing | 1.35Å | 1.40Å | |
| C17 | C19 | sing | 1.53Å | 1.52Å | |
| C14 | O25 | doub | 1.22Å | 1.23Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| N22 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C11 | 120.6° | 120.0° |
| C4 | C3 | C10 | 119.8° | 120.0° |
| C3 | C4 | H1 | 119.7° | 119.9° |
| C4 | C3 | H13 | 120.1° | 120.0° |
| C4 | C11 | F28 | 120.0° | 119.9° |
| C4 | C11 | C6 | 120.1° | 120.1° |
| C11 | C4 | H1 | 119.7° | 120.0° |
| F28 | C11 | C6 | 119.9° | 120.0° |
| C3 | C10 | O27 | 121.7° | 120.0° |
| C3 | C10 | C12 | 119.2° | 119.9° |
| C10 | C3 | H13 | 120.1° | 120.0° |
| C11 | C6 | C12 | 119.3° | 120.0° |
| C11 | C6 | H3 | 120.3° | 120.0° |
| C20 | C16 | C18 | 110.2° | 109.3° |
| C16 | C20 | C21 | 113.7° | 109.4° |
| C16 | C20 | C17 | 108.8° | 109.6° |
| C16 | C20 | H8 | 107.7° | 109.5° |
| C20 | C16 | H14 | 109.3° | 109.5° |
| C20 | C16 | H15 | 109.3° | 109.5° |
| C16 | C18 | N23 | 113.1° | 108.8° |
| C18 | C16 | H14 | 109.3° | 109.5° |
| C18 | C16 | H15 | 109.3° | 109.5° |
| C16 | C18 | H16 | 108.5° | 109.5° |
| C16 | C18 | H17 | 108.6° | 109.6° |
| O27 | C10 | C12 | 119.1° | 120.0° |
| C10 | O27 | C21 | 113.4° | 117.0° |
| C10 | C12 | C6 | 121.0° | 119.9° |
| C10 | C12 | CL29 | 121.9° | 120.0° |
| O27 | C21 | C20 | 107.2° | 109.5° |
| O27 | C21 | H9 | 110.1° | 109.5° |
| O27 | C21 | H10 | 110.0° | 109.5° |
| C21 | C20 | C17 | 111.5° | 109.5° |
| C21 | C20 | H8 | 107.5° | 109.4° |
| C20 | C21 | H9 | 110.0° | 109.4° |
| C20 | C21 | H10 | 110.0° | 109.5° |
| C9 | O26 | C15 | 113.8° | 116.7° |
| O26 | C9 | C2 | 118.5° | 120.5° |
| O26 | C9 | C8 | 120.0° | 119.4° |
| O26 | C15 | C13 | 115.9° | 109.6° |
| O26 | C15 | H4 | 107.9° | 109.5° |
| O26 | C15 | H5 | 107.8° | 109.4° |
| C6 | C12 | CL29 | 117.0° | 120.0° |
| C12 | C6 | H3 | 120.4° | 120.0° |
| C9 | C2 | C1 | 119.1° | 120.1° |
| C2 | C9 | C8 | 121.5° | 120.1° |
| C9 | C2 | H12 | 120.5° | 119.9° |
| C2 | C1 | C7 | 120.0° | 120.1° |
| C2 | C1 | H11 | 120.0° | 119.9° |
| C1 | C2 | H12 | 120.4° | 120.0° |
| C20 | C17 | C19 | 113.6° | 109.3° |
| C20 | C17 | H6 | 108.4° | 109.5° |
| C20 | C17 | H7 | 108.4° | 109.6° |
| C17 | C20 | H8 | 107.5° | 109.5° |
| C18 | N23 | C19 | 114.5° | 118.7° |
| C18 | N23 | C14 | 125.3° | 120.7° |
| N23 | C18 | H16 | 108.6° | 109.6° |
| N23 | C18 | H17 | 108.5° | 109.6° |
| C9 | C8 | N22 | 117.8° | 119.2° |
| C9 | C8 | C5 | 119.2° | 120.1° |
| C15 | C13 | O24 | 120.3° | 120.1° |
| C15 | C13 | N22 | 112.1° | 119.7° |
| C13 | C15 | H4 | 107.8° | 109.5° |
| C13 | C15 | H5 | 107.8° | 109.4° |
| C1 | C7 | C5 | 120.5° | 119.9° |
| C1 | C7 | C14 | 119.4° | 120.0° |
| C7 | C1 | H11 | 120.0° | 120.0° |
| O24 | C13 | N22 | 127.6° | 120.2° |
| C13 | N22 | C8 | 123.3° | 119.0° |
| C13 | N22 | H20 | 118.4° | 120.5° |
| N22 | C8 | C5 | 123.0° | 120.7° |
| C8 | N22 | H20 | 118.4° | 120.5° |
| C8 | C5 | C7 | 119.7° | 119.7° |
| C8 | C5 | H2 | 120.2° | 120.1° |
| C5 | C7 | C14 | 120.1° | 120.1° |
| C7 | C5 | H2 | 120.1° | 120.1° |
| C7 | C14 | N23 | 117.3° | 120.0° |
| C7 | C14 | O25 | 118.7° | 120.0° |
| C19 | N23 | C14 | 118.6° | 120.6° |
| N23 | C19 | C17 | 112.6° | 108.8° |
| N23 | C19 | H18 | 108.7° | 109.6° |
| N23 | C19 | H19 | 108.7° | 109.7° |
| N23 | C14 | O25 | 124.0° | 120.0° |
| C19 | C17 | H6 | 108.4° | 109.5° |
| C19 | C17 | H7 | 108.4° | 109.5° |
| C17 | C19 | H18 | 108.7° | 109.6° |
| C17 | C19 | H19 | 108.7° | 109.6° |
| H4 | C15 | H5 | 109.5° | 109.4° |
| H6 | C17 | H7 | 109.5° | 109.5° |
| H9 | C21 | H10 | 109.4° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.6° |
| H16 | C18 | H17 | 109.5° | 109.7° |
| H18 | C19 | H19 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C11 | H1 | 180.0° | 179.7° |
| C3 | C4 | C11 | F28 | 179.9° | 180.0° |
| C4 | C3 | C10 | H13 | 180.0° | 180.0° |
| C3 | C4 | C11 | C6 | 0.1° | 0.0° |
| C4 | C3 | C10 | O27 | 179.6° | 180.0° |
| C4 | C3 | C10 | C12 | 0.2° | 0.0° |
| C4 | C11 | F28 | C6 | 179.9° | 180.0° |
| C11 | C4 | C3 | C10 | 0.0° | 0.0° |
| C4 | C11 | C6 | C12 | 0.1° | 0.1° |
| C4 | C11 | C6 | H3 | 179.9° | 180.0° |
| C11 | C4 | C3 | H13 | 180.0° | 180.0° |
| F28 | C11 | C6 | C12 | 180.0° | 179.9° |
| F28 | C11 | C4 | H1 | 0.1° | 0.3° |
| F28 | C11 | C6 | H3 | 0.0° | 0.0° |
| C3 | C10 | O27 | C12 | 179.4° | 180.0° |
| C3 | C10 | O27 | C21 | 15.4° | 0.0° |
| C3 | C10 | C12 | C6 | 0.3° | 0.1° |
| C3 | C10 | C12 | CL29 | 179.9° | 180.0° |
| C10 | C3 | C4 | H1 | 180.0° | 179.7° |
| C11 | C6 | C12 | C10 | 0.1° | 0.1° |
| C11 | C6 | C12 | H3 | 180.0° | 179.9° |
| C11 | C6 | C12 | CL29 | 180.0° | 180.0° |
| C6 | C11 | C4 | H1 | 179.9° | 179.7° |
| C20 | C16 | C18 | H14 | 120.1° | 119.9° |
| C20 | C16 | C18 | H15 | 120.1° | 119.9° |
| C16 | C20 | C21 | O27 | 166.9° | 64.9° |
| C16 | C20 | C21 | C17 | 123.4° | 120.1° |
| C16 | C20 | C21 | H8 | 119.0° | 119.9° |
| C16 | C20 | C17 | H8 | 116.3° | 120.1° |
| C20 | C16 | C18 | N23 | 55.9° | 54.7° |
| C16 | C20 | C17 | C19 | 54.6° | 61.4° |
| C16 | C20 | C17 | H6 | 175.2° | 178.7° |
| C16 | C20 | C17 | H7 | 66.0° | 58.6° |
| C16 | C20 | C21 | H9 | 73.4° | 55.1° |
| C16 | C20 | C21 | H10 | 47.2° | 175.1° |
| C20 | C16 | H14 | H15 | 119.6° | 120.1° |
| C20 | C16 | C18 | H16 | 176.5° | 174.4° |
| C20 | C16 | C18 | H17 | 64.6° | 65.2° |
| C18 | C16 | C20 | C21 | 178.7° | 178.6° |
| C18 | C16 | C20 | C17 | 56.4° | 61.4° |
| C16 | C18 | N23 | H16 | 120.5° | 119.7° |
| C16 | C18 | N23 | H17 | 120.5° | 119.8° |
| C16 | C18 | N23 | C19 | 51.3° | 53.7° |
| C16 | C18 | N23 | C14 | 113.9° | 126.3° |
| C18 | C16 | C20 | H8 | 59.8° | 58.7° |
| C18 | C16 | H14 | H15 | 119.7° | 120.1° |
| C16 | C18 | H16 | H17 | 118.4° | 120.3° |
| C10 | O27 | C21 | C20 | 178.6° | 180.0° |
| O27 | C10 | C12 | C6 | 179.7° | 179.9° |
| O27 | C10 | C12 | CL29 | 0.5° | 0.1° |
| C10 | O27 | C21 | H9 | 58.9° | 60.0° |
| C10 | O27 | C21 | H10 | 61.8° | 60.0° |
| O27 | C10 | C3 | H13 | 0.4° | 0.0° |
| C12 | C10 | O27 | C21 | 165.2° | 180.0° |
| C10 | C12 | C6 | CL29 | 179.8° | 179.9° |
| C10 | C12 | C6 | H3 | 179.9° | 180.0° |
| C12 | C10 | C3 | H13 | 179.8° | 180.0° |
| O27 | C21 | C20 | H9 | 119.7° | 120.0° |
| O27 | C21 | C20 | H10 | 119.7° | 120.0° |
| O27 | C21 | C20 | C17 | 69.7° | 175.0° |
| O27 | C21 | C20 | H8 | 47.9° | 55.0° |
| O27 | C21 | H9 | H10 | 121.1° | 120.0° |
| C21 | C20 | C17 | H8 | 117.5° | 120.0° |
| C21 | C20 | C17 | C19 | 179.3° | 178.6° |
| C21 | C20 | C17 | H6 | 58.7° | 58.7° |
| C21 | C20 | C17 | H7 | 60.1° | 61.4° |
| C20 | C21 | H9 | H10 | 121.0° | 120.0° |
| C21 | C20 | C16 | H14 | 61.2° | 61.5° |
| C21 | C20 | C16 | H15 | 58.6° | 58.7° |
| O26 | C9 | C2 | C8 | 179.6° | 179.7° |
| O26 | C9 | C2 | C1 | 179.5° | 179.9° |
| C9 | O26 | C15 | C13 | 48.8° | 46.6° |
| O26 | C9 | C8 | N22 | 0.3° | 0.3° |
| O26 | C9 | C8 | C5 | 179.5° | 179.9° |
| C9 | O26 | C15 | H4 | 72.1° | 73.5° |
| C9 | O26 | C15 | H5 | 169.8° | 166.6° |
| O26 | C9 | C2 | H12 | 0.5° | 0.1° |
| C15 | O26 | C9 | C2 | 147.8° | 147.0° |
| C15 | O26 | C9 | C8 | 31.8° | 33.2° |
| O26 | C15 | C13 | H4 | 121.0° | 120.1° |
| O26 | C15 | C13 | H5 | 120.9° | 120.0° |
| O26 | C15 | C13 | O24 | 147.6° | 148.6° |
| O26 | C15 | C13 | N22 | 32.3° | 31.1° |
| O26 | C15 | H4 | H5 | 117.1° | 119.9° |
| C9 | C2 | C1 | H12 | 180.0° | 179.8° |
| C9 | C2 | C1 | C7 | 0.3° | 0.3° |
| C2 | C9 | C8 | N22 | 180.0° | 180.0° |
| C2 | C9 | C8 | C5 | 0.1° | 0.2° |
| C9 | C2 | C1 | H11 | 179.7° | 179.8° |
| C1 | C2 | C9 | C8 | 0.1° | 0.4° |
| C2 | C1 | C7 | H11 | 180.0° | 179.9° |
| C2 | C1 | C7 | C5 | 0.3° | 0.0° |
| C2 | C1 | C7 | C14 | 179.4° | 180.0° |
| CL29 | C12 | C6 | H3 | 0.0° | 0.1° |
| C20 | C17 | C19 | N23 | 49.8° | 54.7° |
| C20 | C17 | C19 | H6 | 120.6° | 119.9° |
| C20 | C17 | C19 | H7 | 120.6° | 120.0° |
| C20 | C17 | H6 | H7 | 118.1° | 120.1° |
| C17 | C20 | C21 | H9 | 50.0° | 65.0° |
| C17 | C20 | C21 | H10 | 170.6° | 55.0° |
| C17 | C20 | C16 | H14 | 63.7° | 58.6° |
| C17 | C20 | C16 | H15 | 176.5° | 178.7° |
| C20 | C17 | C19 | H18 | 170.3° | 65.1° |
| C20 | C17 | C19 | H19 | 70.6° | 174.6° |
| C18 | N23 | C14 | C7 | 15.1° | 5.9° |
| C18 | N23 | C19 | C14 | 166.2° | 180.0° |
| C18 | N23 | C19 | C17 | 47.3° | 53.7° |
| C18 | N23 | C14 | O25 | 163.8° | 174.2° |
| N23 | C18 | C16 | H14 | 64.2° | 65.3° |
| N23 | C18 | C16 | H15 | 176.0° | 174.6° |
| N23 | C18 | H16 | H17 | 118.3° | 120.4° |
| C18 | N23 | C19 | H18 | 167.8° | 66.1° |
| C18 | N23 | C19 | H19 | 73.1° | 173.5° |
| C9 | C8 | N22 | C13 | 17.3° | 15.4° |
| C9 | C8 | N22 | C5 | 179.9° | 179.8° |
| C9 | C8 | C5 | C7 | 0.2° | 0.1° |
| C9 | C8 | C5 | H2 | 179.9° | 179.9° |
| C8 | C9 | C2 | H12 | 179.9° | 179.8° |
| C9 | C8 | N22 | H20 | 162.7° | 164.5° |
| C15 | C13 | O24 | N22 | 179.9° | 179.7° |
| C15 | C13 | N22 | C8 | 0.4° | 1.4° |
| C13 | C15 | H4 | H5 | 117.1° | 119.9° |
| C15 | C13 | N22 | H20 | 179.5° | 178.6° |
| C1 | C7 | C5 | C8 | 0.3° | 0.2° |
| C1 | C7 | C5 | C14 | 179.1° | 180.0° |
| C1 | C7 | C14 | N23 | 62.0° | 138.5° |
| C1 | C7 | C14 | O25 | 116.9° | 41.6° |
| C1 | C7 | C5 | H2 | 179.7° | 180.0° |
| C7 | C1 | C2 | H12 | 179.8° | 179.9° |
| O24 | C13 | N22 | C8 | 179.7° | 178.3° |
| O24 | C13 | C15 | H4 | 91.5° | 91.3° |
| O24 | C13 | C15 | H5 | 26.6° | 28.5° |
| O24 | C13 | N22 | H20 | 0.4° | 1.6° |
| C13 | N22 | C8 | H20 | 180.0° | 179.9° |
| C13 | N22 | C8 | C5 | 162.6° | 164.4° |
| N22 | C13 | C15 | H4 | 88.6° | 88.9° |
| N22 | C13 | C15 | H5 | 153.3° | 151.2° |
| N22 | C8 | C5 | C7 | 180.0° | 179.7° |
| N22 | C8 | C5 | H2 | 0.0° | 0.0° |
| C8 | C5 | C7 | H2 | 180.0° | 179.7° |
| C8 | C5 | C7 | C14 | 179.4° | 179.8° |
| C5 | C8 | N22 | H20 | 17.4° | 15.7° |
| C5 | C7 | C14 | N23 | 118.9° | 41.5° |
| C5 | C7 | C14 | O25 | 62.1° | 138.4° |
| C5 | C7 | C1 | H11 | 179.7° | 179.9° |
| C7 | C14 | N23 | C19 | 179.7° | 174.1° |
| C7 | C14 | N23 | O25 | 178.9° | 179.9° |
| C14 | C7 | C5 | H2 | 0.7° | 0.0° |
| C14 | C7 | C1 | H11 | 0.6° | 0.1° |
| N23 | C19 | C17 | H18 | 120.5° | 119.8° |
| N23 | C19 | C17 | H19 | 120.5° | 119.9° |
| C19 | N23 | C14 | O25 | 0.8° | 5.8° |
| N23 | C19 | C17 | H6 | 170.4° | 174.6° |
| N23 | C19 | C17 | H7 | 70.8° | 65.4° |
| C19 | N23 | C18 | H16 | 171.8° | 173.4° |
| C19 | N23 | C18 | H17 | 69.3° | 66.1° |
| N23 | C19 | H18 | H19 | 118.6° | 120.4° |
| C14 | N23 | C19 | C17 | 118.9° | 126.3° |
| C14 | N23 | C18 | H16 | 6.6° | 6.6° |
| C14 | N23 | C18 | H17 | 125.5° | 113.9° |
| C14 | N23 | C19 | H18 | 1.5° | 113.9° |
| C14 | N23 | C19 | H19 | 120.6° | 6.5° |
| C19 | C17 | H6 | H7 | 118.1° | 120.1° |
| C19 | C17 | C20 | H8 | 61.7° | 58.7° |
| C17 | C19 | H18 | H19 | 118.6° | 120.3° |
| H1 | C4 | C3 | H13 | 0.0° | 0.3° |
| H6 | C17 | C20 | H8 | 58.9° | 61.3° |
| H6 | C17 | C19 | H18 | 69.1° | 54.8° |
| H6 | C17 | C19 | H19 | 50.0° | 65.5° |
| H7 | C17 | C20 | H8 | 177.7° | 178.7° |
| H7 | C17 | C19 | H18 | 49.7° | 174.8° |
| H7 | C17 | C19 | H19 | 168.7° | 54.5° |
| H8 | C20 | C21 | H9 | 167.6° | 175.0° |
| H8 | C20 | C21 | H10 | 71.8° | 65.0° |
| H8 | C20 | C16 | H14 | 179.9° | 178.6° |
| H8 | C20 | C16 | H15 | 60.3° | 61.2° |
| H11 | C1 | C2 | H12 | 0.2° | 0.0° |
| H14 | C16 | C18 | H16 | 56.4° | 54.5° |
| H14 | C16 | C18 | H17 | 175.3° | 174.9° |
| H15 | C16 | C18 | H16 | 63.4° | 65.7° |
| H15 | C16 | C18 | H17 | 55.5° | 54.8° |
