8U9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C20 | trip | 1.14Å | 1.14Å | |
| C20 | C12 | sing | 1.43Å | 1.43Å | |
| O4 | S1 | doub | 1.42Å | 1.43Å | |
| F1 | C21 | sing | 1.40Å | 1.33Å | |
| C12 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| CL1 | C17 | sing | 1.74Å | 1.75Å | |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C21 | sing | 1.51Å | 1.50Å | |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | O5 | sing | 1.36Å | 1.39Å | |
| C21 | F3 | sing | 1.40Å | 1.33Å | |
| C21 | F2 | sing | 1.40Å | 1.33Å | |
| O5 | C11 | sing | 1.36Å | 1.39Å | |
| S1 | O3 | doub | 1.42Å | 1.43Å | |
| S1 | N1 | sing | 1.66Å | 1.63Å | |
| S1 | C6 | sing | 1.76Å | 1.75Å | |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | N1 | sing | 1.40Å | 1.43Å | |
| C8 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C7 | sing | 1.48Å | 1.51Å | |
| O1 | C7 | doub | 1.21Å | 1.24Å | |
| C7 | O2 | sing | 1.35Å | 1.25Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| O2 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C20 | C12 | 173.9° | 180.0° |
| C20 | C12 | C13 | 120.1° | 120.2° |
| C20 | C12 | C11 | 120.4° | 120.1° |
| O4 | S1 | O3 | 119.3° | 123.2° |
| O4 | S1 | N1 | 108.0° | 106.4° |
| O4 | S1 | C6 | 108.9° | 106.4° |
| F1 | C21 | C18 | 112.8° | 109.4° |
| F1 | C21 | F3 | 106.2° | 109.5° |
| F1 | C21 | F2 | 106.1° | 109.5° |
| C13 | C12 | C11 | 119.4° | 119.7° |
| C12 | C13 | C8 | 119.9° | 119.8° |
| C12 | C13 | H5 | 120.1° | 120.1° |
| C12 | C11 | O5 | 117.7° | 120.1° |
| C12 | C11 | C10 | 120.2° | 119.9° |
| C13 | C8 | N1 | 120.5° | 119.9° |
| C13 | C8 | C9 | 119.6° | 120.2° |
| C8 | C13 | H5 | 120.1° | 120.1° |
| CL1 | C17 | C16 | 117.9° | 119.9° |
| CL1 | C17 | C18 | 121.6° | 120.0° |
| C17 | C16 | C15 | 120.4° | 120.0° |
| C16 | C17 | C18 | 120.5° | 120.1° |
| C17 | C16 | H9 | 119.8° | 119.9° |
| C16 | C15 | C14 | 119.2° | 120.0° |
| C16 | C15 | H8 | 120.4° | 120.0° |
| C15 | C16 | H9 | 119.8° | 120.0° |
| C17 | C18 | C21 | 122.6° | 120.0° |
| C17 | C18 | C19 | 118.3° | 120.0° |
| C15 | C14 | C19 | 120.7° | 119.9° |
| C15 | C14 | O5 | 123.0° | 120.1° |
| C14 | C15 | H8 | 120.4° | 120.0° |
| C21 | C18 | C19 | 119.1° | 119.9° |
| C18 | C21 | F3 | 111.8° | 109.5° |
| C18 | C21 | F2 | 113.3° | 109.5° |
| C18 | C19 | C14 | 120.9° | 119.9° |
| C18 | C19 | H10 | 119.6° | 120.0° |
| C19 | C14 | O5 | 116.3° | 120.0° |
| C14 | C19 | H10 | 119.5° | 120.0° |
| C14 | O5 | C11 | 119.1° | 118.0° |
| F3 | C21 | F2 | 106.1° | 109.5° |
| O5 | C11 | C10 | 122.1° | 120.1° |
| O3 | S1 | N1 | 106.1° | 106.4° |
| O3 | S1 | C6 | 108.2° | 106.4° |
| N1 | S1 | C6 | 105.5° | 107.2° |
| S1 | N1 | C8 | 121.3° | 120.0° |
| S1 | N1 | H6 | 106.4° | 120.0° |
| S1 | C6 | C5 | 120.1° | 119.9° |
| S1 | C6 | C1 | 119.1° | 119.8° |
| C11 | C10 | C9 | 120.2° | 120.2° |
| C11 | C10 | H4 | 119.9° | 119.9° |
| C6 | C5 | C4 | 119.2° | 120.2° |
| C5 | C6 | C1 | 120.7° | 120.3° |
| C6 | C5 | H2 | 120.4° | 119.9° |
| C5 | C4 | C3 | 120.7° | 119.8° |
| C5 | C4 | H1 | 119.6° | 120.1° |
| C4 | C5 | H2 | 120.4° | 119.9° |
| N1 | C8 | C9 | 119.9° | 119.9° |
| C8 | N1 | H6 | 106.4° | 120.0° |
| C8 | C9 | C10 | 120.7° | 120.3° |
| C8 | C9 | H3 | 119.6° | 119.9° |
| C6 | C1 | C2 | 119.5° | 120.2° |
| C6 | C1 | H7 | 120.3° | 120.0° |
| C4 | C3 | C2 | 119.1° | 119.8° |
| C4 | C3 | C7 | 121.1° | 120.1° |
| C3 | C4 | H1 | 119.7° | 120.1° |
| C10 | C9 | H3 | 119.6° | 119.9° |
| C9 | C10 | H4 | 119.9° | 119.9° |
| C1 | C2 | C3 | 120.8° | 119.8° |
| C2 | C1 | H7 | 120.3° | 119.9° |
| C1 | C2 | H11 | 119.6° | 120.1° |
| C2 | C3 | C7 | 119.7° | 120.2° |
| C3 | C2 | H11 | 119.6° | 120.1° |
| C3 | C7 | O1 | 118.2° | 120.1° |
| C3 | C7 | O2 | 117.5° | 120.0° |
| O1 | C7 | O2 | 124.2° | 120.0° |
| C7 | O2 | H12 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C20 | C12 | C13 | 89.6° | 36.9° |
| N2 | C20 | C12 | C11 | 90.6° | 143.1° |
| C20 | C12 | C13 | C11 | 179.8° | 180.0° |
| C20 | C12 | C13 | C8 | 179.7° | 180.0° |
| C20 | C12 | C11 | O5 | 0.7° | 0.3° |
| C20 | C12 | C11 | C10 | 179.4° | 180.0° |
| C20 | C12 | C13 | H5 | 0.3° | 0.0° |
| O4 | S1 | O3 | N1 | 122.1° | 123.0° |
| O4 | S1 | O3 | C6 | 125.1° | 122.9° |
| O4 | S1 | N1 | C6 | 116.4° | 113.5° |
| O4 | S1 | C6 | C5 | 32.7° | 23.5° |
| O4 | S1 | N1 | C8 | 37.5° | 178.5° |
| O4 | S1 | C6 | C1 | 148.3° | 156.4° |
| O4 | S1 | N1 | H6 | 84.1° | 1.5° |
| F1 | C21 | C18 | C17 | 64.5° | 60.0° |
| F1 | C21 | C18 | F3 | 119.6° | 120.0° |
| F1 | C21 | C18 | F2 | 120.5° | 120.0° |
| F1 | C21 | C18 | C19 | 115.9° | 120.0° |
| F1 | C21 | F3 | F2 | 112.6° | 120.0° |
| C12 | C13 | C8 | H5 | 180.0° | 180.0° |
| C13 | C12 | C11 | O5 | 179.1° | 179.7° |
| C13 | C12 | C11 | C10 | 0.4° | 0.0° |
| C12 | C13 | C8 | N1 | 180.0° | 180.0° |
| C12 | C13 | C8 | C9 | 0.9° | 0.0° |
| C11 | C12 | C13 | C8 | 0.1° | 0.0° |
| C12 | C11 | O5 | C14 | 109.0° | 174.0° |
| C12 | C11 | O5 | C10 | 178.7° | 179.7° |
| C12 | C11 | C10 | C9 | 0.3° | 0.0° |
| C12 | C11 | C10 | H4 | 179.7° | 180.0° |
| C11 | C12 | C13 | H5 | 179.9° | 180.0° |
| C13 | C8 | N1 | S1 | 66.2° | 135.1° |
| C13 | C8 | N1 | C9 | 179.1° | 180.0° |
| C13 | C8 | C9 | C10 | 1.6° | 0.0° |
| C13 | C8 | C9 | H3 | 178.4° | 180.0° |
| C13 | C8 | N1 | H6 | 55.4° | 45.0° |
| CL1 | C17 | C16 | C18 | 179.7° | 179.9° |
| CL1 | C17 | C16 | C15 | 179.8° | 180.0° |
| CL1 | C17 | C18 | C21 | 0.1° | 0.1° |
| CL1 | C17 | C18 | C19 | 179.7° | 180.0° |
| CL1 | C17 | C16 | H9 | 0.2° | 0.0° |
| C17 | C16 | C15 | H9 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.5° | 0.0° |
| C16 | C17 | C18 | C21 | 179.6° | 180.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.1° |
| C17 | C16 | C15 | H8 | 179.5° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C16 | C15 | C14 | H8 | 180.0° | 180.0° |
| C16 | C15 | C14 | C19 | 1.2° | 0.0° |
| C16 | C15 | C14 | O5 | 179.8° | 179.8° |
| C17 | C18 | C21 | C19 | 179.6° | 180.0° |
| C17 | C18 | C19 | C14 | 0.7° | 0.0° |
| C17 | C18 | C21 | F3 | 175.9° | 180.0° |
| C17 | C18 | C21 | F2 | 56.0° | 60.0° |
| C18 | C17 | C16 | H9 | 179.9° | 179.9° |
| C17 | C18 | C19 | H10 | 179.3° | 179.7° |
| C15 | C14 | C19 | C18 | 1.3° | 0.0° |
| C15 | C14 | C19 | O5 | 178.6° | 179.8° |
| C15 | C14 | O5 | C11 | 15.0° | 67.8° |
| C14 | C15 | C16 | H9 | 179.5° | 180.0° |
| C15 | C14 | C19 | H10 | 178.7° | 179.7° |
| C21 | C18 | C19 | C14 | 179.7° | 180.0° |
| C18 | C21 | F3 | F2 | 124.0° | 120.0° |
| C21 | C18 | C19 | H10 | 0.3° | 0.3° |
| C18 | C19 | C14 | H10 | 180.0° | 179.7° |
| C18 | C19 | C14 | O5 | 180.0° | 179.8° |
| C19 | C18 | C21 | F3 | 3.7° | 0.0° |
| C19 | C18 | C21 | F2 | 123.5° | 120.0° |
| C19 | C14 | O5 | C11 | 163.6° | 112.4° |
| C19 | C14 | C15 | H8 | 178.8° | 180.0° |
| C14 | O5 | C11 | C10 | 72.4° | 6.3° |
| O5 | C14 | C15 | H8 | 0.2° | 0.2° |
| O5 | C14 | C19 | H10 | 0.1° | 0.1° |
| O5 | C11 | C10 | C9 | 178.3° | 179.7° |
| O5 | C11 | C10 | H4 | 1.7° | 0.3° |
| O3 | S1 | N1 | C6 | 114.6° | 113.5° |
| O3 | S1 | C6 | C5 | 163.7° | 156.5° |
| O3 | S1 | N1 | C8 | 166.5° | 48.5° |
| O3 | S1 | C6 | C1 | 17.2° | 23.5° |
| O3 | S1 | N1 | H6 | 44.9° | 131.4° |
| N1 | S1 | C6 | C5 | 83.1° | 90.0° |
| S1 | N1 | C8 | H6 | 121.6° | 179.9° |
| S1 | N1 | C8 | C9 | 114.7° | 45.0° |
| N1 | S1 | C6 | C1 | 95.9° | 90.1° |
| S1 | C6 | C5 | C1 | 179.0° | 180.0° |
| S1 | C6 | C5 | C4 | 179.3° | 179.9° |
| C6 | S1 | N1 | C8 | 78.9° | 65.0° |
| S1 | C6 | C1 | C2 | 179.8° | 179.8° |
| S1 | C6 | C5 | H2 | 0.7° | 0.1° |
| C6 | S1 | N1 | H6 | 159.5° | 115.0° |
| S1 | C6 | C1 | H7 | 0.2° | 0.0° |
| C11 | C10 | C9 | C8 | 1.3° | 0.0° |
| C11 | C10 | C9 | H4 | 180.0° | 180.0° |
| C11 | C10 | C9 | H3 | 178.7° | 180.0° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.2° | 0.1° |
| C5 | C6 | C1 | C2 | 0.8° | 0.2° |
| C6 | C5 | C4 | H1 | 179.8° | 179.7° |
| C5 | C6 | C1 | H7 | 179.2° | 180.0° |
| C4 | C5 | C6 | C1 | 0.3° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.6° |
| C5 | C4 | C3 | C2 | 0.2° | 0.4° |
| C5 | C4 | C3 | C7 | 179.9° | 179.7° |
| N1 | C8 | C9 | C10 | 179.3° | 180.0° |
| N1 | C8 | C9 | H3 | 0.7° | 0.0° |
| N1 | C8 | C13 | H5 | 0.1° | 0.0° |
| C8 | C9 | C10 | H3 | 180.0° | 180.0° |
| C8 | C9 | C10 | H4 | 178.7° | 180.0° |
| C9 | C8 | C13 | H5 | 179.1° | 180.0° |
| C9 | C8 | N1 | H6 | 123.7° | 135.0° |
| C6 | C1 | C2 | H7 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 0.8° | 0.5° |
| C1 | C6 | C5 | H2 | 179.7° | 179.9° |
| C6 | C1 | C2 | H11 | 179.2° | 179.9° |
| C4 | C3 | C2 | C1 | 0.3° | 0.5° |
| C4 | C3 | C2 | C7 | 179.9° | 179.9° |
| C4 | C3 | C7 | O1 | 1.1° | 0.0° |
| C4 | C3 | C7 | O2 | 178.4° | 179.9° |
| C3 | C4 | C5 | H2 | 179.8° | 180.0° |
| C4 | C3 | C2 | H11 | 179.7° | 180.0° |
| C1 | C2 | C3 | H11 | 180.0° | 179.4° |
| C1 | C2 | C3 | C7 | 179.6° | 179.6° |
| C2 | C3 | C7 | O1 | 178.8° | 179.9° |
| C2 | C3 | C7 | O2 | 1.7° | 0.0° |
| C2 | C3 | C4 | H1 | 179.8° | 179.9° |
| C3 | C2 | C1 | H7 | 179.2° | 179.8° |
| C3 | C7 | O1 | O2 | 179.5° | 180.0° |
| C7 | C3 | C4 | H1 | 0.1° | 0.2° |
| C7 | C3 | C2 | H11 | 0.4° | 0.1° |
| C3 | C7 | O2 | H12 | 179.5° | 180.0° |
| O1 | C7 | O2 | H12 | 0.0° | 0.0° |
| H1 | C4 | C5 | H2 | 0.2° | 0.5° |
| H3 | C9 | C10 | H4 | 1.3° | 0.0° |
| H7 | C1 | C2 | H11 | 0.8° | 0.3° |
| H8 | C15 | C16 | H9 | 0.5° | 0.0° |
