FBX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| F1 | C19 | sing | 1.35Å | 1.32Å | |
| C15 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C7 | sing | 1.51Å | 1.51Å | |
| C9 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | N4 | sing | 1.46Å | 1.46Å | |
| N4 | C8 | sing | 1.40Å | 1.43Å | |
| C11 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| N6 | C12 | sing | 1.40Å | 1.38Å | |
| C12 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N5 | sing | 1.40Å | 1.43Å | |
| N5 | C20 | sing | 1.35Å | 1.40Å | |
| C20 | O2 | sing | 1.35Å | 1.38Å | |
| C20 | O3 | doub | 1.21Å | 1.22Å | |
| O2 | C21 | sing | 1.45Å | 1.42Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| N5 | H16 | sing | 0.97Å | 1.00Å | |
| N6 | H17 | sing | 0.97Å | 1.00Å | |
| N6 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C17 | C19 | 118.9° | 119.9° |
| C17 | C15 | C9 | 121.9° | 120.0° |
| C17 | C15 | H2 | 119.0° | 119.9° |
| C15 | C17 | H3 | 120.6° | 120.0° |
| C17 | C19 | F1 | 119.6° | 120.1° |
| C17 | C19 | C18 | 120.5° | 120.0° |
| C19 | C17 | H3 | 120.6° | 120.0° |
| F1 | C19 | C18 | 119.8° | 120.0° |
| C15 | C9 | C7 | 120.7° | 120.0° |
| C15 | C9 | C16 | 117.8° | 120.1° |
| C9 | C15 | H2 | 119.0° | 120.0° |
| C19 | C18 | C16 | 119.0° | 120.0° |
| C19 | C18 | H14 | 120.5° | 120.0° |
| C7 | C9 | C16 | 121.5° | 120.0° |
| C9 | C7 | N4 | 117.0° | 109.5° |
| C9 | C7 | H9 | 107.5° | 109.5° |
| C9 | C7 | H10 | 107.6° | 109.5° |
| C9 | C16 | C18 | 121.8° | 120.0° |
| C9 | C16 | H13 | 119.1° | 120.0° |
| C18 | C16 | H13 | 119.1° | 120.0° |
| C16 | C18 | H14 | 120.5° | 120.0° |
| C7 | N4 | C8 | 123.1° | 120.0° |
| N4 | C7 | H9 | 107.6° | 109.5° |
| N4 | C7 | H10 | 107.6° | 109.5° |
| C7 | N4 | H15 | 106.0° | 120.0° |
| N4 | C8 | C11 | 118.8° | 120.0° |
| N4 | C8 | C13 | 124.6° | 120.0° |
| C8 | N4 | H15 | 106.0° | 120.0° |
| C8 | C11 | C12 | 122.2° | 119.9° |
| C11 | C8 | C13 | 116.6° | 120.0° |
| C8 | C11 | H11 | 118.9° | 120.0° |
| C11 | C12 | N6 | 117.3° | 120.1° |
| C11 | C12 | C10 | 120.6° | 119.9° |
| C12 | C11 | H11 | 118.9° | 120.1° |
| C8 | C13 | C14 | 121.7° | 120.1° |
| C8 | C13 | H1 | 119.1° | 119.9° |
| N6 | C12 | C10 | 122.0° | 120.1° |
| C12 | N6 | H17 | 109.5° | 120.0° |
| C12 | N6 | H18 | 109.5° | 120.0° |
| C12 | C10 | C14 | 116.4° | 119.9° |
| C12 | C10 | N5 | 120.8° | 120.0° |
| C13 | C14 | C10 | 122.4° | 120.1° |
| C14 | C13 | H1 | 119.2° | 120.0° |
| C13 | C14 | H12 | 118.8° | 120.0° |
| C14 | C10 | N5 | 122.8° | 120.1° |
| C10 | C14 | H12 | 118.8° | 119.9° |
| C10 | N5 | C20 | 123.1° | 120.0° |
| C10 | N5 | H16 | 118.4° | 120.0° |
| N5 | C20 | O2 | 114.0° | 120.0° |
| N5 | C20 | O3 | 125.8° | 120.0° |
| C20 | N5 | H16 | 118.5° | 120.0° |
| O2 | C20 | O3 | 120.2° | 120.0° |
| C20 | O2 | C21 | 115.8° | 117.0° |
| O2 | C21 | C22 | 112.7° | 109.5° |
| O2 | C21 | H4 | 108.6° | 109.4° |
| O2 | C21 | H5 | 108.6° | 109.5° |
| C22 | C21 | H4 | 108.6° | 109.5° |
| C22 | C21 | H5 | 108.7° | 109.4° |
| C21 | C22 | H6 | 109.5° | 109.5° |
| C21 | C22 | H7 | 109.5° | 109.4° |
| C21 | C22 | H8 | 109.5° | 109.5° |
| H4 | C21 | H5 | 109.5° | 109.5° |
| H6 | C22 | H7 | 109.5° | 109.4° |
| H6 | C22 | H8 | 109.4° | 109.5° |
| H7 | C22 | H8 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.4° | 109.4° |
| H17 | N6 | H18 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C17 | C19 | H3 | 180.0° | 179.9° |
| C15 | C17 | C19 | F1 | 180.0° | 180.0° |
| C17 | C15 | C9 | H2 | 180.0° | 179.8° |
| C15 | C17 | C19 | C18 | 0.0° | 0.6° |
| C17 | C15 | C9 | C7 | 179.9° | 179.8° |
| C17 | C15 | C9 | C16 | 0.1° | 0.2° |
| C17 | C19 | F1 | C18 | 180.0° | 179.4° |
| C19 | C17 | C15 | C9 | 0.0° | 0.1° |
| C17 | C19 | C18 | C16 | 0.1° | 0.8° |
| C19 | C17 | C15 | H2 | 180.0° | 179.7° |
| C17 | C19 | C18 | H14 | 179.9° | 179.8° |
| F1 | C19 | C18 | C16 | 179.9° | 179.8° |
| F1 | C19 | C17 | H3 | 0.0° | 0.1° |
| F1 | C19 | C18 | H14 | 0.1° | 0.4° |
| C15 | C9 | C7 | C16 | 179.8° | 180.0° |
| C15 | C9 | C16 | C18 | 0.1° | 0.0° |
| C15 | C9 | C7 | N4 | 160.5° | 90.0° |
| C9 | C15 | C17 | H3 | 180.0° | 180.0° |
| C15 | C9 | C7 | H9 | 39.5° | 149.9° |
| C15 | C9 | C7 | H10 | 78.3° | 30.0° |
| C15 | C9 | C16 | H13 | 179.9° | 180.0° |
| C19 | C18 | C16 | C9 | 0.1° | 0.5° |
| C19 | C18 | C16 | H14 | 180.0° | 179.4° |
| C18 | C19 | C17 | H3 | 180.0° | 179.5° |
| C19 | C18 | C16 | H13 | 179.9° | 179.5° |
| C7 | C9 | C16 | C18 | 180.0° | 180.0° |
| C9 | C7 | N4 | H9 | 121.1° | 120.0° |
| C9 | C7 | N4 | H10 | 121.1° | 120.0° |
| C9 | C7 | N4 | C8 | 80.4° | 180.0° |
| C7 | C9 | C15 | H2 | 0.1° | 0.0° |
| C9 | C7 | H9 | H10 | 116.6° | 120.0° |
| C7 | C9 | C16 | H13 | 0.0° | 0.0° |
| C9 | C7 | N4 | H15 | 157.8° | 0.0° |
| C9 | C16 | C18 | H13 | 180.0° | 180.0° |
| C16 | C9 | C7 | N4 | 19.3° | 90.0° |
| C16 | C9 | C15 | H2 | 179.9° | 180.0° |
| C16 | C9 | C7 | H9 | 140.4° | 30.1° |
| C16 | C9 | C7 | H10 | 101.8° | 150.0° |
| C9 | C16 | C18 | H14 | 179.9° | 179.9° |
| C7 | N4 | C8 | H15 | 121.9° | 180.0° |
| C7 | N4 | C8 | C11 | 89.8° | 179.5° |
| C7 | N4 | C8 | C13 | 90.5° | 0.0° |
| N4 | C7 | H9 | H10 | 116.6° | 120.0° |
| N4 | C8 | C11 | C13 | 179.7° | 179.5° |
| N4 | C8 | C11 | C12 | 179.7° | 179.7° |
| N4 | C8 | C13 | C14 | 179.6° | 180.0° |
| N4 | C8 | C13 | H1 | 0.4° | 0.0° |
| C8 | N4 | C7 | H9 | 40.7° | 60.0° |
| C8 | N4 | C7 | H10 | 158.5° | 59.9° |
| N4 | C8 | C11 | H11 | 0.3° | 0.5° |
| C8 | C11 | C12 | H11 | 180.0° | 179.2° |
| C8 | C11 | C12 | N6 | 179.9° | 179.5° |
| C8 | C11 | C12 | C10 | 0.0° | 0.5° |
| C11 | C8 | C13 | C14 | 0.1° | 0.5° |
| C11 | C8 | C13 | H1 | 179.9° | 179.5° |
| C11 | C8 | N4 | H15 | 32.0° | 0.5° |
| C12 | C11 | C8 | C13 | 0.0° | 0.8° |
| C11 | C12 | N6 | C10 | 179.9° | 180.0° |
| C11 | C12 | C10 | C14 | 0.0° | 0.0° |
| C11 | C12 | C10 | N5 | 179.9° | 179.7° |
| C11 | C12 | N6 | H17 | 180.0° | 0.0° |
| C11 | C12 | N6 | H18 | 60.0° | 180.0° |
| C8 | C13 | C14 | H1 | 180.0° | 180.0° |
| C8 | C13 | C14 | C10 | 0.1° | 0.0° |
| C13 | C8 | C11 | H11 | 180.0° | 180.0° |
| C8 | C13 | C14 | H12 | 179.9° | 180.0° |
| C13 | C8 | N4 | H15 | 147.7° | 180.0° |
| N6 | C12 | C10 | C14 | 179.9° | 180.0° |
| N6 | C12 | C10 | N5 | 0.2° | 0.3° |
| N6 | C12 | C11 | H11 | 0.1° | 0.2° |
| C12 | N6 | H17 | H18 | 120.0° | 180.0° |
| C12 | C10 | C14 | C13 | 0.1° | 0.3° |
| C12 | C10 | C14 | N5 | 179.9° | 179.7° |
| C12 | C10 | N5 | C20 | 113.9° | 154.9° |
| C10 | C12 | C11 | H11 | 180.0° | 179.7° |
| C12 | C10 | C14 | H12 | 179.9° | 179.7° |
| C12 | C10 | N5 | H16 | 66.1° | 25.1° |
| C10 | C12 | N6 | H17 | 0.1° | 180.0° |
| C10 | C12 | N6 | H18 | 119.9° | 0.0° |
| C13 | C14 | C10 | H12 | 180.0° | 180.0° |
| C13 | C14 | C10 | N5 | 180.0° | 180.0° |
| C14 | C10 | N5 | C20 | 66.0° | 24.8° |
| C10 | C14 | C13 | H1 | 179.9° | 180.0° |
| C14 | C10 | N5 | H16 | 114.0° | 155.2° |
| C10 | N5 | C20 | H16 | 180.0° | 180.0° |
| C10 | N5 | C20 | O2 | 169.7° | 174.4° |
| C10 | N5 | C20 | O3 | 10.3° | 5.6° |
| N5 | C10 | C14 | H12 | 0.0° | 0.0° |
| N5 | C20 | O2 | O3 | 180.0° | 179.9° |
| N5 | C20 | O2 | C21 | 148.4° | 180.0° |
| C20 | O2 | C21 | C22 | 77.4° | 180.0° |
| C20 | O2 | C21 | H4 | 43.1° | 60.0° |
| C20 | O2 | C21 | H5 | 162.1° | 60.0° |
| O2 | C20 | N5 | H16 | 10.3° | 5.7° |
| O3 | C20 | O2 | C21 | 31.5° | 0.0° |
| O3 | C20 | N5 | H16 | 169.7° | 174.4° |
| O2 | C21 | C22 | H4 | 120.5° | 120.0° |
| O2 | C21 | C22 | H5 | 120.5° | 120.0° |
| O2 | C21 | H4 | H5 | 118.5° | 120.0° |
| O2 | C21 | C22 | H6 | 180.0° | 180.0° |
| O2 | C21 | C22 | H7 | 60.0° | 60.0° |
| O2 | C21 | C22 | H8 | 60.0° | 60.0° |
| C22 | C21 | H4 | H5 | 118.5° | 120.0° |
| C21 | C22 | H6 | H7 | 120.0° | 119.9° |
| C21 | C22 | H6 | H8 | 120.0° | 120.0° |
| C21 | C22 | H7 | H8 | 120.0° | 120.0° |
| H1 | C13 | C14 | H12 | 0.1° | 0.1° |
| H2 | C15 | C17 | H3 | 0.0° | 0.2° |
| H4 | C21 | C22 | H6 | 59.5° | 60.0° |
| H4 | C21 | C22 | H7 | 179.5° | 60.0° |
| H4 | C21 | C22 | H8 | 60.4° | 180.0° |
| H5 | C21 | C22 | H6 | 59.5° | 60.1° |
| H5 | C21 | C22 | H7 | 60.5° | 180.0° |
| H5 | C21 | C22 | H8 | 179.5° | 60.0° |
| H6 | C22 | H7 | H8 | 120.0° | 120.0° |
| H9 | C7 | N4 | H15 | 81.1° | 120.0° |
| H10 | C7 | N4 | H15 | 36.7° | 120.1° |
| H13 | C16 | C18 | H14 | 0.1° | 0.1° |
