9D4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C | sing | 1.35Å | 1.33Å | |
| C | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.43Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| S | C4 | sing | 1.76Å | 1.82Å | Aromatic |
| S | C10 | sing | 1.76Å | 1.74Å | Aromatic |
| N | C4 | sing | 1.38Å | 1.37Å | |
| N | C3 | sing | 1.46Å | 1.48Å | |
| C4 | N1 | doub | 1.29Å | 1.33Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| N1 | C5 | sing | 1.35Å | 1.41Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.44Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.38Å | Aromatic |
| C8 | C11 | sing | 1.48Å | 1.49Å | |
| C8 | C7 | doub | 1.40Å | 1.43Å | Aromatic |
| C11 | C15 | sing | 1.40Å | 1.43Å | Aromatic |
| C13 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| N2 | C14 | sing | 1.32Å | 1.37Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.36Å | 1.38Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C | C18 | 118.8° | 120.0° |
| F | C | C1 | 119.0° | 120.1° |
| C18 | C | C1 | 122.1° | 119.9° |
| C | C18 | C17 | 118.5° | 119.9° |
| C | C18 | H6 | 120.8° | 120.1° |
| C | C1 | C2 | 118.4° | 120.0° |
| C | C1 | H8 | 120.8° | 120.0° |
| C18 | C17 | C16 | 121.3° | 120.0° |
| C18 | C17 | H5 | 119.4° | 120.0° |
| C17 | C18 | H6 | 120.8° | 120.0° |
| C1 | C2 | C16 | 119.6° | 120.0° |
| C1 | C2 | C3 | 123.4° | 120.0° |
| C2 | C1 | H8 | 120.8° | 120.0° |
| C17 | C16 | C2 | 120.2° | 120.1° |
| C16 | C17 | H5 | 119.3° | 120.0° |
| C17 | C16 | H7 | 119.9° | 120.0° |
| C16 | C2 | C3 | 117.0° | 120.0° |
| C2 | C16 | H7 | 119.9° | 119.9° |
| C2 | C3 | N | 115.3° | 109.4° |
| C2 | C3 | H9 | 108.0° | 109.4° |
| C2 | C3 | H10 | 108.0° | 109.4° |
| C4 | S | C10 | 87.9° | 90.4° |
| S | C4 | N | 119.5° | 124.8° |
| S | C4 | N1 | 116.2° | 110.4° |
| S | C10 | C9 | 128.5° | 131.2° |
| S | C10 | C5 | 110.6° | 108.4° |
| C4 | N | C3 | 122.1° | 120.0° |
| N | C4 | N1 | 124.3° | 124.8° |
| C4 | N | H11 | 106.2° | 120.0° |
| N | C3 | H9 | 108.0° | 109.5° |
| N | C3 | H10 | 108.0° | 109.5° |
| C3 | N | H11 | 106.3° | 120.0° |
| C4 | N1 | C5 | 108.6° | 117.9° |
| C10 | C9 | C8 | 119.4° | 120.0° |
| C9 | C10 | C5 | 120.8° | 120.4° |
| C10 | C9 | H12 | 120.3° | 119.9° |
| C9 | C8 | C11 | 121.1° | 120.1° |
| C9 | C8 | C7 | 117.9° | 119.7° |
| C8 | C9 | H12 | 120.3° | 120.1° |
| C10 | C5 | N1 | 116.7° | 112.8° |
| C10 | C5 | C6 | 120.1° | 118.6° |
| N1 | C5 | C6 | 123.2° | 128.6° |
| C11 | C12 | C13 | 119.9° | 119.0° |
| C12 | C11 | C8 | 119.9° | 120.9° |
| C12 | C11 | C15 | 116.9° | 118.2° |
| C11 | C12 | H14 | 120.0° | 120.5° |
| C12 | C13 | N2 | 123.5° | 120.9° |
| C12 | C13 | H3 | 118.2° | 119.6° |
| C13 | C12 | H14 | 120.0° | 120.5° |
| C5 | C6 | C7 | 119.5° | 120.7° |
| C5 | C6 | H1 | 120.3° | 119.7° |
| C11 | C8 | C7 | 121.0° | 120.1° |
| C8 | C11 | C15 | 123.2° | 120.9° |
| C8 | C7 | C6 | 122.3° | 120.6° |
| C8 | C7 | H2 | 118.8° | 119.7° |
| C11 | C15 | C14 | 118.5° | 119.1° |
| C11 | C15 | H4 | 120.7° | 120.5° |
| C13 | N2 | C14 | 117.3° | 122.0° |
| N2 | C13 | H3 | 118.3° | 119.6° |
| N2 | C14 | C15 | 123.9° | 120.9° |
| N2 | C14 | H13 | 118.0° | 119.5° |
| C14 | C15 | H4 | 120.7° | 120.4° |
| C15 | C14 | H13 | 118.1° | 119.6° |
| C7 | C6 | H1 | 120.3° | 119.6° |
| C6 | C7 | H2 | 118.9° | 119.7° |
| H9 | C3 | H10 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C | C18 | C1 | 179.6° | 179.4° |
| F | C | C18 | C17 | 179.7° | 180.0° |
| F | C | C1 | C2 | 178.3° | 179.8° |
| F | C | C18 | H6 | 0.3° | 0.0° |
| F | C | C1 | H8 | 1.7° | 0.5° |
| C | C18 | C17 | H6 | 180.0° | 180.0° |
| C18 | C | C1 | C2 | 1.3° | 0.8° |
| C | C18 | C17 | C16 | 1.0° | 0.1° |
| C | C18 | C17 | H5 | 179.0° | 179.7° |
| C18 | C | C1 | H8 | 178.7° | 180.0° |
| C1 | C | C18 | C17 | 0.1° | 0.6° |
| C | C1 | C2 | H8 | 180.0° | 179.2° |
| C | C1 | C2 | C16 | 1.8° | 0.5° |
| C | C1 | C2 | C3 | 176.6° | 179.4° |
| C1 | C | C18 | H6 | 180.0° | 179.5° |
| C18 | C17 | C16 | H5 | 180.0° | 179.8° |
| C18 | C17 | C16 | C2 | 0.5° | 0.2° |
| C18 | C17 | C16 | H7 | 179.5° | 179.7° |
| C1 | C2 | C16 | C17 | 0.9° | 0.0° |
| C1 | C2 | C16 | C3 | 178.4° | 180.0° |
| C1 | C2 | C3 | N | 7.2° | 90.0° |
| C1 | C2 | C16 | H7 | 179.1° | 180.0° |
| C1 | C2 | C3 | H9 | 113.7° | 30.0° |
| C1 | C2 | C3 | H10 | 128.1° | 150.0° |
| C17 | C16 | C2 | H7 | 180.0° | 179.9° |
| C17 | C16 | C2 | C3 | 177.5° | 179.9° |
| C16 | C17 | C18 | H6 | 179.0° | 180.0° |
| C16 | C2 | C3 | N | 174.4° | 90.0° |
| C2 | C16 | C17 | H5 | 179.5° | 180.0° |
| C16 | C2 | C1 | H8 | 178.2° | 179.8° |
| C16 | C2 | C3 | H9 | 64.7° | 150.0° |
| C16 | C2 | C3 | H10 | 53.6° | 30.0° |
| C2 | C3 | N | C4 | 81.7° | 180.0° |
| C2 | C3 | N | H9 | 120.9° | 120.0° |
| C2 | C3 | N | H10 | 120.9° | 120.0° |
| C3 | C2 | C16 | H7 | 2.5° | 0.0° |
| C3 | C2 | C1 | H8 | 3.4° | 0.2° |
| C2 | C3 | H9 | H10 | 117.3° | 120.0° |
| C2 | C3 | N | H11 | 40.0° | 0.1° |
| S | C4 | N | N1 | 178.4° | 179.9° |
| S | C4 | N | C3 | 179.1° | 180.0° |
| C4 | S | C10 | C9 | 179.2° | 180.0° |
| C4 | S | C10 | C5 | 0.0° | 0.0° |
| S | C4 | N1 | C5 | 0.3° | 0.1° |
| S | C4 | N | H11 | 57.3° | 0.0° |
| C10 | S | C4 | N | 178.3° | 180.0° |
| C10 | S | C4 | N1 | 0.2° | 0.1° |
| S | C10 | C9 | C5 | 179.1° | 180.0° |
| S | C10 | C9 | C8 | 180.0° | 180.0° |
| S | C10 | C5 | N1 | 0.2° | 0.0° |
| S | C10 | C5 | C6 | 179.1° | 180.0° |
| S | C10 | C9 | H12 | 0.0° | 0.0° |
| C4 | N | C3 | H11 | 121.7° | 179.9° |
| N | C4 | N1 | C5 | 178.1° | 180.0° |
| C4 | N | C3 | H9 | 39.2° | 60.0° |
| C4 | N | C3 | H10 | 157.4° | 60.0° |
| C3 | N | C4 | N1 | 0.7° | 0.1° |
| N | C3 | H9 | H10 | 117.3° | 120.1° |
| C4 | N1 | C5 | C10 | 0.3° | 0.1° |
| C4 | N1 | C5 | C6 | 178.9° | 179.9° |
| N1 | C4 | N | H11 | 121.1° | 179.9° |
| C10 | C9 | C8 | H12 | 180.0° | 180.0° |
| C9 | C10 | C5 | N1 | 179.5° | 180.0° |
| C9 | C10 | C5 | C6 | 0.2° | 0.0° |
| C10 | C9 | C8 | C11 | 178.6° | 180.0° |
| C10 | C9 | C8 | C7 | 1.1° | 0.0° |
| C8 | C9 | C10 | C5 | 0.9° | 0.0° |
| C9 | C8 | C11 | C12 | 157.2° | 0.0° |
| C9 | C8 | C11 | C7 | 179.6° | 180.0° |
| C9 | C8 | C11 | C15 | 24.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C9 | C8 | C7 | H2 | 179.9° | 180.0° |
| C10 | C5 | N1 | C6 | 179.2° | 180.0° |
| C10 | C5 | C6 | C7 | 1.1° | 0.1° |
| C10 | C5 | C6 | H1 | 178.9° | 180.0° |
| C5 | C10 | C9 | H12 | 179.1° | 180.0° |
| N1 | C5 | C6 | C7 | 179.7° | 179.9° |
| N1 | C5 | C6 | H1 | 0.3° | 0.0° |
| C11 | C12 | C13 | H14 | 180.0° | 180.0° |
| C12 | C11 | C8 | C15 | 178.8° | 179.9° |
| C12 | C11 | C8 | C7 | 23.2° | 180.0° |
| C11 | C12 | C13 | N2 | 2.1° | 0.0° |
| C12 | C11 | C15 | C14 | 0.6° | 0.3° |
| C11 | C12 | C13 | H3 | 177.9° | 179.7° |
| C12 | C11 | C15 | H4 | 179.4° | 179.7° |
| C13 | C12 | C11 | C8 | 178.0° | 180.0° |
| C13 | C12 | C11 | C15 | 0.9° | 0.0° |
| C12 | C13 | N2 | H3 | 180.0° | 179.7° |
| C12 | C13 | N2 | C14 | 1.7° | 0.3° |
| C5 | C6 | C7 | C8 | 1.0° | 0.1° |
| C5 | C6 | C7 | H1 | 180.0° | 179.9° |
| C5 | C6 | C7 | H2 | 179.0° | 180.0° |
| C8 | C11 | C15 | C14 | 179.4° | 179.8° |
| C11 | C8 | C7 | C6 | 179.5° | 179.9° |
| C11 | C8 | C7 | H2 | 0.5° | 0.0° |
| C8 | C11 | C15 | H4 | 0.6° | 0.2° |
| C11 | C8 | C9 | H12 | 1.5° | 0.0° |
| C8 | C11 | C12 | H14 | 2.1° | 0.0° |
| C7 | C8 | C11 | C15 | 155.6° | 0.1° |
| C8 | C7 | C6 | H2 | 180.0° | 180.0° |
| C8 | C7 | C6 | H1 | 179.1° | 180.0° |
| C7 | C8 | C9 | H12 | 178.9° | 180.0° |
| C11 | C15 | C14 | N2 | 1.0° | 0.5° |
| C11 | C15 | C14 | H4 | 180.0° | 180.0° |
| C11 | C15 | C14 | H13 | 179.0° | 180.0° |
| C15 | C11 | C12 | H14 | 179.1° | 179.9° |
| C13 | N2 | C14 | C15 | 0.1° | 0.5° |
| C13 | N2 | C14 | H13 | 179.9° | 180.0° |
| N2 | C13 | C12 | H14 | 177.9° | 179.9° |
| N2 | C14 | C15 | H13 | 180.0° | 179.4° |
| C14 | N2 | C13 | H3 | 178.4° | 179.9° |
| N2 | C14 | C15 | H4 | 179.0° | 179.5° |
| H1 | C6 | C7 | H2 | 0.9° | 0.1° |
| H3 | C13 | C12 | H14 | 2.1° | 0.3° |
| H4 | C15 | C14 | H13 | 1.0° | 0.0° |
| H5 | C17 | C18 | H6 | 1.0° | 0.2° |
| H5 | C17 | C16 | H7 | 0.5° | 0.1° |
| H9 | C3 | N | H11 | 160.9° | 119.9° |
| H10 | C3 | N | H11 | 80.8° | 120.0° |
