UK8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | N2 | sing | 1.35Å | 1.33Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.35Å | Aromatic |
| O4 | N1 | sing | 1.21Å | 1.41Å | Aromatic |
| O4 | C16 | sing | 1.34Å | 1.35Å | Aromatic |
| N1 | C8 | doub | 1.31Å | 1.31Å | Aromatic |
| C17 | C16 | sing | 1.48Å | 1.46Å | |
| C17 | C19 | sing | 1.41Å | 1.38Å | Aromatic |
| N3 | C19 | doub | 1.31Å | 1.34Å | Aromatic |
| C16 | C7 | doub | 1.37Å | 1.39Å | Aromatic |
| CL1 | C10 | sing | 1.74Å | 1.72Å | |
| C8 | C7 | sing | 1.42Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.48Å | |
| C7 | C6 | sing | 1.51Å | 1.49Å | |
| F1 | C15 | sing | 1.40Å | 1.33Å | |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | O3 | sing | 1.43Å | 1.44Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | F3 | sing | 1.40Å | 1.34Å | |
| C15 | F2 | sing | 1.40Å | 1.33Å | |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| O3 | C5 | sing | 1.36Å | 1.38Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.47Å | 1.51Å | |
| C1 | O1 | doub | 1.22Å | 1.25Å | |
| C1 | O2 | sing | 1.35Å | 1.24Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| O2 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C18 | C17 | 110.0° | 107.5° |
| C18 | N2 | N3 | 106.3° | 108.4° |
| N2 | C18 | H6 | 125.0° | 126.3° |
| C18 | N2 | H12 | 126.8° | 125.9° |
| C18 | C17 | C16 | 127.5° | 126.4° |
| C18 | C17 | C19 | 105.1° | 107.3° |
| C17 | C18 | H6 | 125.0° | 126.2° |
| N2 | N3 | C19 | 111.4° | 108.8° |
| N3 | N2 | H12 | 126.8° | 125.8° |
| N1 | O4 | C16 | 108.5° | 111.8° |
| O4 | N1 | C8 | 107.2° | 111.7° |
| O4 | C16 | C17 | 117.9° | 126.8° |
| O4 | C16 | C7 | 107.5° | 106.4° |
| N1 | C8 | C7 | 109.9° | 106.4° |
| N1 | C8 | C9 | 119.2° | 126.8° |
| C16 | C17 | C19 | 127.4° | 126.3° |
| C17 | C16 | C7 | 134.7° | 126.8° |
| C17 | C19 | N3 | 107.2° | 108.1° |
| C17 | C19 | H7 | 126.4° | 125.9° |
| N3 | C19 | H7 | 126.4° | 126.0° |
| C16 | C7 | C8 | 106.8° | 103.8° |
| C16 | C7 | C6 | 127.4° | 128.1° |
| CL1 | C10 | C9 | 119.5° | 120.1° |
| CL1 | C10 | C11 | 118.6° | 120.1° |
| C7 | C8 | C9 | 130.8° | 126.8° |
| C8 | C7 | C6 | 125.7° | 128.1° |
| C8 | C9 | C10 | 120.5° | 120.1° |
| C8 | C9 | C14 | 120.6° | 120.1° |
| C7 | C6 | O3 | 111.9° | 109.5° |
| C7 | C6 | H10 | 108.9° | 109.5° |
| C7 | C6 | H11 | 108.9° | 109.5° |
| F1 | C15 | C14 | 113.3° | 109.4° |
| F1 | C15 | F3 | 105.9° | 109.4° |
| F1 | C15 | F2 | 106.0° | 109.5° |
| C9 | C10 | C11 | 121.9° | 119.9° |
| C10 | C9 | C14 | 118.9° | 119.7° |
| C10 | C11 | C12 | 118.9° | 120.1° |
| C10 | C11 | H1 | 120.6° | 120.0° |
| C9 | C14 | C15 | 122.9° | 120.0° |
| C9 | C14 | C13 | 118.4° | 119.9° |
| C11 | C12 | C13 | 120.4° | 120.3° |
| C12 | C11 | H1 | 120.6° | 120.0° |
| C11 | C12 | H4 | 119.8° | 119.8° |
| C6 | O3 | C5 | 117.9° | 117.0° |
| O3 | C6 | H10 | 108.8° | 109.5° |
| O3 | C6 | H11 | 108.9° | 109.5° |
| C15 | C14 | C13 | 118.8° | 120.1° |
| C14 | C15 | F3 | 113.9° | 109.4° |
| C14 | C15 | F2 | 111.4° | 109.5° |
| C14 | C13 | C12 | 121.6° | 120.2° |
| C14 | C13 | H5 | 119.2° | 119.9° |
| F3 | C15 | F2 | 105.7° | 109.5° |
| C13 | C12 | H4 | 119.8° | 119.9° |
| C12 | C13 | H5 | 119.2° | 119.9° |
| O3 | C5 | C4 | 124.2° | 119.9° |
| O3 | C5 | C20 | 115.7° | 119.9° |
| C4 | C5 | C20 | 120.0° | 120.2° |
| C5 | C4 | C3 | 119.4° | 120.1° |
| C5 | C4 | H9 | 120.3° | 120.0° |
| C5 | C20 | C21 | 120.0° | 120.1° |
| C5 | C20 | H2 | 120.0° | 120.0° |
| C4 | C3 | C2 | 121.0° | 119.9° |
| C4 | C3 | H8 | 119.5° | 120.0° |
| C3 | C4 | H9 | 120.3° | 120.0° |
| C20 | C21 | C2 | 120.7° | 119.9° |
| C21 | C20 | H2 | 120.0° | 120.0° |
| C20 | C21 | H3 | 119.6° | 120.1° |
| C3 | C2 | C21 | 118.8° | 119.8° |
| C3 | C2 | C1 | 121.2° | 120.1° |
| C2 | C3 | H8 | 119.5° | 120.1° |
| C21 | C2 | C1 | 120.0° | 120.1° |
| C2 | C21 | H3 | 119.6° | 120.0° |
| C2 | C1 | O1 | 118.4° | 120.0° |
| C2 | C1 | O2 | 117.3° | 120.0° |
| O1 | C1 | O2 | 124.2° | 120.0° |
| C1 | O2 | H13 | 109.5° | 117.0° |
| H10 | C6 | H11 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C18 | C17 | H6 | 180.0° | 180.0° |
| C18 | N2 | N3 | H12 | 180.0° | 179.9° |
| N2 | C18 | C17 | C16 | 178.6° | 180.0° |
| N2 | C18 | C17 | C19 | 0.2° | 0.2° |
| C18 | N2 | N3 | C19 | 0.3° | 0.0° |
| C17 | C18 | N2 | N3 | 0.3° | 0.1° |
| C18 | C17 | C16 | O4 | 9.7° | 5.9° |
| C18 | C17 | C16 | C19 | 178.5° | 179.7° |
| C18 | C17 | C19 | N3 | 0.0° | 0.2° |
| C18 | C17 | C16 | C7 | 171.6° | 173.8° |
| C18 | C17 | C19 | H7 | 179.9° | 179.7° |
| C17 | C18 | N2 | H12 | 179.7° | 180.0° |
| N2 | N3 | C19 | C17 | 0.1° | 0.1° |
| N3 | N2 | C18 | H6 | 179.7° | 179.8° |
| N2 | N3 | C19 | H7 | 179.9° | 179.8° |
| N1 | O4 | C16 | C17 | 179.2° | 179.8° |
| N1 | O4 | C16 | C7 | 0.2° | 0.4° |
| O4 | N1 | C8 | C7 | 1.3° | 0.2° |
| O4 | N1 | C8 | C9 | 178.2° | 179.7° |
| C16 | O4 | N1 | C8 | 0.9° | 0.4° |
| O4 | C16 | C17 | C7 | 178.7° | 179.7° |
| O4 | C16 | C17 | C19 | 168.8° | 174.4° |
| O4 | C16 | C7 | C8 | 0.5° | 0.3° |
| O4 | C16 | C7 | C6 | 178.6° | 179.8° |
| N1 | C8 | C7 | C16 | 1.1° | 0.0° |
| N1 | C8 | C7 | C9 | 176.5° | 179.9° |
| N1 | C8 | C7 | C6 | 178.0° | 180.0° |
| N1 | C8 | C9 | C10 | 117.9° | 119.1° |
| N1 | C8 | C9 | C14 | 64.6° | 60.3° |
| C16 | C17 | C19 | N3 | 178.8° | 180.0° |
| C17 | C16 | C7 | C8 | 178.3° | 180.0° |
| C17 | C16 | C7 | C6 | 2.6° | 0.0° |
| C16 | C17 | C18 | H6 | 1.4° | 0.0° |
| C16 | C17 | C19 | H7 | 1.3° | 0.1° |
| C17 | C19 | N3 | H7 | 180.0° | 179.9° |
| C19 | C17 | C16 | C7 | 9.9° | 5.9° |
| C19 | C17 | C18 | H6 | 179.8° | 179.8° |
| C19 | N3 | N2 | H12 | 179.7° | 179.9° |
| C16 | C7 | C8 | C6 | 179.2° | 180.0° |
| C16 | C7 | C8 | C9 | 177.6° | 180.0° |
| C16 | C7 | C6 | O3 | 56.5° | 87.4° |
| C16 | C7 | C6 | H10 | 176.9° | 32.7° |
| C16 | C7 | C6 | H11 | 63.9° | 152.6° |
| CL1 | C10 | C9 | C8 | 2.1° | 0.0° |
| CL1 | C10 | C9 | C11 | 178.2° | 180.0° |
| CL1 | C10 | C9 | C14 | 179.6° | 179.5° |
| CL1 | C10 | C11 | C12 | 179.3° | 180.0° |
| CL1 | C10 | C11 | H1 | 0.7° | 0.3° |
| C7 | C8 | C9 | C10 | 58.3° | 60.8° |
| C7 | C8 | C9 | C14 | 119.2° | 119.7° |
| C8 | C7 | C6 | O3 | 124.5° | 92.6° |
| C8 | C7 | C6 | H10 | 4.1° | 147.4° |
| C8 | C7 | C6 | H11 | 115.1° | 27.4° |
| C9 | C8 | C7 | C6 | 1.5° | 0.1° |
| C8 | C9 | C10 | C14 | 177.5° | 179.5° |
| C8 | C9 | C10 | C11 | 179.7° | 180.0° |
| C8 | C9 | C14 | C15 | 1.4° | 0.3° |
| C8 | C9 | C14 | C13 | 179.6° | 179.8° |
| C7 | C6 | O3 | H10 | 120.4° | 120.0° |
| C7 | C6 | O3 | H11 | 120.4° | 120.0° |
| C7 | C6 | O3 | C5 | 177.0° | 180.0° |
| C7 | C6 | H10 | H11 | 118.9° | 120.0° |
| F1 | C15 | C14 | C9 | 75.7° | 60.6° |
| F1 | C15 | C14 | F3 | 121.1° | 119.9° |
| F1 | C15 | C14 | F2 | 119.4° | 120.0° |
| F1 | C15 | C14 | C13 | 103.3° | 120.0° |
| F1 | C15 | F3 | F2 | 112.2° | 120.0° |
| C9 | C10 | C11 | C12 | 1.1° | 0.0° |
| C10 | C9 | C14 | C15 | 178.9° | 179.8° |
| C10 | C9 | C14 | C13 | 2.1° | 0.8° |
| C9 | C10 | C11 | H1 | 179.0° | 179.7° |
| C11 | C10 | C9 | C14 | 2.2° | 0.5° |
| C10 | C11 | C12 | H1 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 0.1° | 0.3° |
| C10 | C11 | C12 | H4 | 180.0° | 179.7° |
| C9 | C14 | C15 | C13 | 179.0° | 179.5° |
| C9 | C14 | C15 | F3 | 45.5° | 179.5° |
| C9 | C14 | C15 | F2 | 165.0° | 59.5° |
| C9 | C14 | C13 | C12 | 1.1° | 0.5° |
| C9 | C14 | C13 | H5 | 178.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.1° |
| C11 | C12 | C13 | H4 | 180.0° | 180.0° |
| C11 | C12 | C13 | H5 | 180.0° | 179.5° |
| C6 | O3 | C5 | C4 | 4.6° | 180.0° |
| C6 | O3 | C5 | C20 | 176.2° | 0.5° |
| O3 | C6 | H10 | H11 | 118.9° | 119.9° |
| C14 | C15 | F3 | F2 | 122.6° | 120.1° |
| C15 | C14 | C13 | C12 | 179.9° | 179.9° |
| C15 | C14 | C13 | H5 | 0.2° | 0.5° |
| C13 | C14 | C15 | F3 | 135.5° | 0.0° |
| C13 | C14 | C15 | F2 | 16.0° | 120.0° |
| C14 | C13 | C12 | H5 | 180.0° | 179.6° |
| C14 | C13 | C12 | H4 | 180.0° | 180.0° |
| C13 | C12 | C11 | H1 | 179.9° | 180.0° |
| O3 | C5 | C4 | C20 | 179.2° | 179.5° |
| O3 | C5 | C4 | C3 | 179.4° | 180.0° |
| O3 | C5 | C20 | C21 | 179.1° | 180.0° |
| O3 | C5 | C20 | H2 | 0.9° | 0.3° |
| O3 | C5 | C4 | H9 | 0.6° | 0.2° |
| C5 | O3 | C6 | H10 | 62.7° | 60.0° |
| C5 | O3 | C6 | H11 | 56.6° | 60.0° |
| C5 | C4 | C3 | H9 | 180.0° | 179.8° |
| C4 | C5 | C20 | C21 | 0.2° | 0.5° |
| C5 | C4 | C3 | C2 | 0.2° | 0.3° |
| C4 | C5 | C20 | H2 | 179.9° | 179.8° |
| C5 | C4 | C3 | H8 | 179.8° | 179.8° |
| C20 | C5 | C4 | C3 | 0.2° | 0.5° |
| C5 | C20 | C21 | H2 | 180.0° | 179.7° |
| C5 | C20 | C21 | C2 | 0.5° | 0.2° |
| C5 | C20 | C21 | H3 | 179.5° | 179.7° |
| C20 | C5 | C4 | H9 | 179.8° | 179.7° |
| C4 | C3 | C2 | H8 | 180.0° | 179.9° |
| C4 | C3 | C2 | C21 | 0.2° | 0.0° |
| C4 | C3 | C2 | C1 | 179.5° | 180.0° |
| C20 | C21 | C2 | C3 | 0.5° | 0.0° |
| C20 | C21 | C2 | H3 | 180.0° | 180.0° |
| C20 | C21 | C2 | C1 | 179.9° | 180.0° |
| C3 | C2 | C21 | C1 | 179.4° | 180.0° |
| C3 | C2 | C1 | O1 | 12.4° | 180.0° |
| C3 | C2 | C1 | O2 | 163.3° | 0.1° |
| C3 | C2 | C21 | H3 | 179.5° | 180.0° |
| C2 | C3 | C4 | H9 | 179.8° | 180.0° |
| C21 | C2 | C1 | O1 | 168.3° | 0.0° |
| C21 | C2 | C1 | O2 | 16.1° | 179.9° |
| C2 | C21 | C20 | H2 | 179.5° | 179.9° |
| C21 | C2 | C3 | H8 | 179.8° | 179.9° |
| C2 | C1 | O1 | O2 | 175.4° | 179.9° |
| C1 | C2 | C21 | H3 | 0.2° | 0.0° |
| C1 | C2 | C3 | H8 | 0.5° | 0.1° |
| C2 | C1 | O2 | H13 | 175.4° | 180.0° |
| O1 | C1 | O2 | H13 | 0.0° | 0.1° |
| H1 | C11 | C12 | H4 | 0.1° | 0.1° |
| H2 | C20 | C21 | H3 | 0.5° | 0.0° |
| H4 | C12 | C13 | H5 | 0.0° | 0.5° |
| H6 | C18 | N2 | H12 | 0.3° | 0.1° |
| H8 | C3 | C4 | H9 | 0.2° | 0.0° |
