9D8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | N | sing | 1.47Å | 1.46Å | |
| N | C1 | sing | 1.47Å | 1.47Å | |
| N | C | sing | 1.35Å | 1.36Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| O1 | S | doub | 1.42Å | 1.43Å | |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
| O2 | S | doub | 1.42Å | 1.43Å | |
| C14 | S | sing | 1.76Å | 1.77Å | |
| C14 | C21 | doub | 1.38Å | 1.37Å | Aromatic |
| S | N1 | sing | 1.66Å | 1.62Å | |
| C11 | C | sing | 1.48Å | 1.49Å | |
| C11 | C22 | doub | 1.40Å | 1.40Å | Aromatic |
| C | O | doub | 1.22Å | 1.20Å | |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C15 | sing | 1.40Å | 1.39Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | CL | sing | 1.74Å | 1.73Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| N1 | H19 | sing | 0.97Å | 1.00Å | |
| C3 | H20 | sing | 1.09Å | 1.10Å | |
| C3 | H21 | sing | 1.09Å | 1.10Å | |
| C3 | H22 | sing | 1.09Å | 1.10Å | |
| C6 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 120.2° | 120.0° |
| C9 | C8 | C7 | 119.7° | 119.9° |
| C9 | C8 | H8 | 120.1° | 120.1° |
| C8 | C9 | H9 | 119.9° | 120.0° |
| C9 | C10 | C5 | 120.7° | 120.0° |
| C10 | C9 | H9 | 119.9° | 120.0° |
| C9 | C10 | H10 | 119.7° | 120.0° |
| C8 | C7 | C6 | 119.8° | 120.0° |
| C8 | C7 | H7 | 120.1° | 119.9° |
| C7 | C8 | H8 | 120.2° | 120.0° |
| C10 | C5 | C6 | 118.5° | 120.0° |
| C10 | C5 | C4 | 120.1° | 120.0° |
| C5 | C10 | H10 | 119.6° | 120.0° |
| C7 | C6 | C5 | 120.8° | 120.0° |
| C6 | C7 | H7 | 120.1° | 120.0° |
| C7 | C6 | H23 | 119.6° | 120.0° |
| C6 | C5 | C4 | 121.3° | 120.0° |
| C5 | C6 | H23 | 119.6° | 120.0° |
| C5 | C4 | N | 115.3° | 109.5° |
| C5 | C4 | H5 | 108.0° | 109.5° |
| C5 | C4 | H6 | 108.0° | 109.5° |
| C4 | N | C1 | 114.1° | 120.0° |
| C4 | N | C | 124.2° | 120.0° |
| N | C4 | H5 | 108.0° | 109.5° |
| N | C4 | H6 | 108.0° | 109.5° |
| C1 | N | C | 121.7° | 120.0° |
| N | C1 | C2 | 112.2° | 109.4° |
| N | C1 | H1 | 108.8° | 109.5° |
| N | C1 | H2 | 108.8° | 109.4° |
| N | C | C11 | 120.4° | 120.0° |
| N | C | O | 122.5° | 120.0° |
| C3 | C2 | C1 | 110.2° | 109.4° |
| C3 | C2 | H3 | 109.3° | 109.5° |
| C3 | C2 | H4 | 109.3° | 109.5° |
| C2 | C3 | H20 | 109.5° | 109.5° |
| C2 | C3 | H21 | 109.5° | 109.5° |
| C2 | C3 | H22 | 109.5° | 109.5° |
| C2 | C1 | H1 | 108.8° | 109.5° |
| C2 | C1 | H2 | 108.8° | 109.5° |
| C1 | C2 | H3 | 109.3° | 109.5° |
| C1 | C2 | H4 | 109.3° | 109.5° |
| O1 | S | O2 | 120.9° | 123.2° |
| O1 | S | C14 | 109.0° | 106.4° |
| O1 | S | N1 | 107.5° | 106.4° |
| C12 | C13 | C14 | 119.6° | 120.1° |
| C13 | C12 | C11 | 120.5° | 119.9° |
| C13 | C12 | H11 | 119.8° | 120.1° |
| C12 | C13 | H12 | 120.2° | 119.9° |
| C13 | C14 | S | 120.0° | 119.8° |
| C13 | C14 | C21 | 120.5° | 120.3° |
| C14 | C13 | H12 | 120.2° | 119.9° |
| C12 | C11 | C | 124.1° | 120.1° |
| C12 | C11 | C22 | 118.6° | 119.7° |
| C11 | C12 | H11 | 119.7° | 120.0° |
| O2 | S | C14 | 107.8° | 106.4° |
| O2 | S | N1 | 105.2° | 106.4° |
| S | C14 | C21 | 119.0° | 119.8° |
| C14 | S | N1 | 105.4° | 107.2° |
| C14 | C21 | C22 | 119.6° | 120.1° |
| C14 | C21 | H17 | 120.2° | 119.9° |
| S | N1 | C15 | 144.1° | 120.0° |
| S | N1 | H19 | 100.3° | 120.0° |
| C | C11 | C22 | 117.2° | 120.2° |
| C11 | C | O | 117.1° | 120.0° |
| C11 | C22 | C21 | 121.2° | 119.9° |
| C11 | C22 | H18 | 119.4° | 120.1° |
| C22 | C21 | H17 | 120.2° | 120.0° |
| C21 | C22 | H18 | 119.4° | 120.1° |
| N1 | C15 | C16 | 107.3° | 120.1° |
| N1 | C15 | C20 | 130.0° | 120.1° |
| C15 | N1 | H19 | 100.3° | 120.0° |
| C16 | C15 | C20 | 119.9° | 119.8° |
| C15 | C16 | C17 | 118.6° | 119.9° |
| C15 | C16 | H13 | 120.7° | 120.0° |
| C15 | C20 | C19 | 120.2° | 120.0° |
| C15 | C20 | H16 | 119.9° | 120.0° |
| C16 | C17 | CL | 118.6° | 120.0° |
| C16 | C17 | C18 | 122.1° | 120.1° |
| C17 | C16 | H13 | 120.7° | 120.1° |
| C20 | C19 | C18 | 120.7° | 120.1° |
| C20 | C19 | H15 | 119.7° | 120.0° |
| C19 | C20 | H16 | 119.9° | 120.1° |
| CL | C17 | C18 | 119.3° | 120.0° |
| C17 | C18 | C19 | 118.4° | 120.1° |
| C17 | C18 | H14 | 120.8° | 120.0° |
| C19 | C18 | H14 | 120.8° | 119.9° |
| C18 | C19 | H15 | 119.6° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| H20 | C3 | H21 | 109.5° | 109.4° |
| H20 | C3 | H22 | 109.4° | 109.5° |
| H21 | C3 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H9 | 180.0° | 179.1° |
| C9 | C8 | C7 | H8 | 180.0° | 179.4° |
| C8 | C9 | C10 | C5 | 3.9° | 0.6° |
| C9 | C8 | C7 | C6 | 0.2° | 0.6° |
| C9 | C8 | C7 | H7 | 179.8° | 179.4° |
| C8 | C9 | C10 | H10 | 176.1° | 179.4° |
| C10 | C9 | C8 | C7 | 3.7° | 0.9° |
| C9 | C10 | C5 | H10 | 180.0° | 180.0° |
| C9 | C10 | C5 | C6 | 0.3° | 0.0° |
| C9 | C10 | C5 | C4 | 178.3° | 179.7° |
| C10 | C9 | C8 | H8 | 176.3° | 179.7° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 3.8° | 0.0° |
| C7 | C8 | C9 | H9 | 176.3° | 179.9° |
| C8 | C7 | C6 | H23 | 176.1° | 179.9° |
| C10 | C5 | C6 | C7 | 3.6° | 0.3° |
| C10 | C5 | C6 | C4 | 178.5° | 179.7° |
| C10 | C5 | C4 | N | 145.6° | 89.7° |
| C10 | C5 | C4 | H5 | 24.8° | 30.3° |
| C10 | C5 | C4 | H6 | 93.5° | 150.3° |
| C5 | C10 | C9 | H9 | 176.1° | 179.7° |
| C10 | C5 | C6 | H23 | 176.4° | 179.7° |
| C7 | C6 | C5 | H23 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 177.9° | 180.0° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| C6 | C5 | C4 | N | 35.9° | 90.0° |
| C6 | C5 | C4 | H5 | 156.7° | 150.0° |
| C6 | C5 | C4 | H6 | 85.0° | 30.0° |
| C5 | C6 | C7 | H7 | 176.2° | 180.0° |
| C6 | C5 | C10 | H10 | 179.8° | 180.0° |
| C5 | C4 | N | H5 | 120.8° | 120.0° |
| C5 | C4 | N | H6 | 120.9° | 120.0° |
| C5 | C4 | N | C1 | 64.6° | 90.0° |
| C5 | C4 | N | C | 118.2° | 90.0° |
| C5 | C4 | H5 | H6 | 117.4° | 120.0° |
| C4 | C5 | C10 | H10 | 1.7° | 0.3° |
| C4 | C5 | C6 | H23 | 2.1° | 0.0° |
| C4 | N | C1 | C | 177.4° | 180.0° |
| C4 | N | C1 | C2 | 81.0° | 82.5° |
| C4 | N | C | C11 | 4.4° | 173.8° |
| C4 | N | C | O | 173.3° | 6.2° |
| C4 | N | C1 | H1 | 158.6° | 157.5° |
| C4 | N | C1 | H2 | 39.4° | 37.5° |
| N | C4 | H5 | H6 | 117.4° | 120.0° |
| N | C1 | C2 | C3 | 176.0° | 173.7° |
| N | C1 | C2 | H1 | 120.4° | 120.0° |
| N | C1 | C2 | H2 | 120.4° | 119.9° |
| C1 | N | C | C11 | 178.5° | 6.2° |
| C1 | N | C | O | 3.8° | 173.8° |
| N | C1 | H1 | H2 | 118.7° | 119.9° |
| N | C1 | C2 | H3 | 63.9° | 53.7° |
| N | C1 | C2 | H4 | 55.9° | 66.4° |
| C1 | N | C4 | H5 | 56.3° | 30.0° |
| C1 | N | C4 | H6 | 174.6° | 150.0° |
| C | N | C1 | C2 | 96.3° | 97.5° |
| N | C | C11 | C12 | 71.2° | 34.3° |
| N | C | C11 | O | 177.9° | 180.0° |
| N | C | C11 | C22 | 110.4° | 145.3° |
| C | N | C1 | H1 | 24.1° | 22.5° |
| C | N | C1 | H2 | 143.2° | 142.5° |
| C | N | C4 | H5 | 121.0° | 150.0° |
| C | N | C4 | H6 | 2.7° | 30.0° |
| C3 | C2 | C1 | H3 | 120.1° | 120.0° |
| C3 | C2 | C1 | H4 | 120.1° | 120.0° |
| C3 | C2 | C1 | H1 | 63.6° | 53.7° |
| C3 | C2 | C1 | H2 | 55.6° | 66.4° |
| C3 | C2 | H3 | H4 | 119.7° | 120.0° |
| C2 | C3 | H20 | H21 | 120.0° | 120.0° |
| C2 | C3 | H20 | H22 | 120.0° | 120.0° |
| C2 | C3 | H21 | H22 | 120.0° | 120.1° |
| C2 | C1 | H1 | H2 | 118.8° | 120.1° |
| C1 | C2 | H3 | H4 | 119.7° | 120.0° |
| C1 | C2 | C3 | H20 | 180.0° | 60.0° |
| C1 | C2 | C3 | H21 | 60.0° | 180.0° |
| C1 | C2 | C3 | H22 | 60.0° | 60.0° |
| O1 | S | C14 | C13 | 132.5° | 160.8° |
| O1 | S | O2 | C14 | 126.2° | 123.0° |
| O1 | S | O2 | N1 | 121.8° | 122.9° |
| O1 | S | C14 | N1 | 115.2° | 113.5° |
| O1 | S | C14 | C21 | 55.6° | 19.1° |
| O1 | S | N1 | C15 | 140.3° | 176.7° |
| O1 | S | N1 | H19 | 16.4° | 3.4° |
| C12 | C13 | C14 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | H11 | 180.0° | 179.9° |
| C12 | C13 | C14 | S | 171.3° | 180.0° |
| C12 | C13 | C14 | C21 | 0.4° | 0.1° |
| C13 | C12 | C11 | C | 177.3° | 180.0° |
| C13 | C12 | C11 | C22 | 1.1° | 0.3° |
| C14 | C13 | C12 | C11 | 1.1° | 0.1° |
| C13 | C14 | S | O2 | 0.4° | 27.9° |
| C13 | C14 | S | C21 | 171.9° | 179.9° |
| C13 | C14 | S | N1 | 112.3° | 85.7° |
| C13 | C14 | C21 | C22 | 2.0° | 0.4° |
| C14 | C13 | C12 | H11 | 178.9° | 180.0° |
| C13 | C14 | C21 | H17 | 178.0° | 179.9° |
| C12 | C11 | C | C22 | 178.4° | 179.6° |
| C12 | C11 | C | O | 111.0° | 145.7° |
| C12 | C11 | C22 | C21 | 0.5° | 0.6° |
| C11 | C12 | C13 | H12 | 178.9° | 180.0° |
| C12 | C11 | C22 | H18 | 179.5° | 179.8° |
| O2 | S | C14 | N1 | 111.9° | 113.5° |
| O2 | S | C14 | C21 | 171.5° | 152.1° |
| O2 | S | N1 | C15 | 89.6° | 50.4° |
| O2 | S | N1 | H19 | 146.5° | 129.5° |
| S | C14 | C21 | C22 | 169.8° | 179.7° |
| C14 | S | N1 | C15 | 24.2° | 63.1° |
| S | C14 | C13 | H12 | 8.7° | 0.1° |
| S | C14 | C21 | H17 | 10.2° | 0.0° |
| C14 | S | N1 | H19 | 99.7° | 116.9° |
| C21 | C14 | S | N1 | 59.6° | 94.4° |
| C14 | C21 | C22 | C11 | 2.1° | 0.6° |
| C14 | C21 | C22 | H17 | 180.0° | 179.7° |
| C21 | C14 | C13 | H12 | 179.6° | 180.0° |
| C14 | C21 | C22 | H18 | 177.9° | 179.7° |
| S | N1 | C15 | H19 | 123.9° | 179.9° |
| S | N1 | C15 | C16 | 89.3° | 133.0° |
| S | N1 | C15 | C20 | 71.4° | 47.3° |
| C | C11 | C22 | C21 | 179.0° | 179.7° |
| C | C11 | C12 | H11 | 2.7° | 0.1° |
| C | C11 | C22 | H18 | 1.0° | 0.1° |
| C22 | C11 | C | O | 67.4° | 34.7° |
| C11 | C22 | C21 | H18 | 180.0° | 179.6° |
| C22 | C11 | C12 | H11 | 178.9° | 179.7° |
| C11 | C22 | C21 | H17 | 177.9° | 179.6° |
| N1 | C15 | C16 | C20 | 163.0° | 179.6° |
| N1 | C15 | C16 | C17 | 162.9° | 179.7° |
| N1 | C15 | C20 | C19 | 160.3° | 179.8° |
| N1 | C15 | C16 | H13 | 17.1° | 0.4° |
| N1 | C15 | C20 | H16 | 19.7° | 0.4° |
| C15 | C16 | C17 | H13 | 180.0° | 179.9° |
| C16 | C15 | C20 | C19 | 1.7° | 0.1° |
| C15 | C16 | C17 | CL | 176.8° | 180.0° |
| C15 | C16 | C17 | C18 | 2.3° | 0.0° |
| C16 | C15 | C20 | H16 | 178.3° | 180.0° |
| C16 | C15 | N1 | H19 | 146.8° | 47.1° |
| C20 | C15 | C16 | C17 | 0.1° | 0.1° |
| C15 | C20 | C19 | H16 | 180.0° | 179.8° |
| C15 | C20 | C19 | C18 | 1.3° | 0.1° |
| C20 | C15 | C16 | H13 | 179.9° | 180.0° |
| C15 | C20 | C19 | H15 | 178.7° | 179.9° |
| C20 | C15 | N1 | H19 | 52.6° | 132.6° |
| C16 | C17 | CL | C18 | 179.1° | 180.0° |
| C16 | C17 | C18 | C19 | 2.6° | 0.0° |
| C16 | C17 | C18 | H14 | 177.4° | 179.9° |
| C20 | C19 | C18 | C17 | 0.8° | 0.1° |
| C20 | C19 | C18 | H15 | 180.0° | 180.0° |
| C20 | C19 | C18 | H14 | 179.2° | 180.0° |
| CL | C17 | C18 | C19 | 176.4° | 180.0° |
| CL | C17 | C16 | H13 | 3.2° | 0.0° |
| CL | C17 | C18 | H14 | 3.6° | 0.0° |
| C17 | C18 | C19 | H14 | 180.0° | 179.9° |
| C18 | C17 | C16 | H13 | 177.7° | 179.9° |
| C17 | C18 | C19 | H15 | 179.2° | 179.9° |
| C18 | C19 | C20 | H16 | 178.7° | 180.0° |
| H1 | C1 | C2 | H3 | 56.5° | 66.3° |
| H1 | C1 | C2 | H4 | 176.4° | 173.6° |
| H2 | C1 | C2 | H3 | 175.7° | 173.6° |
| H2 | C1 | C2 | H4 | 64.5° | 53.5° |
| H3 | C2 | C3 | H20 | 59.9° | 59.9° |
| H3 | C2 | C3 | H21 | 60.1° | 60.0° |
| H3 | C2 | C3 | H22 | 179.9° | 180.0° |
| H4 | C2 | C3 | H20 | 59.9° | 180.0° |
| H4 | C2 | C3 | H21 | 179.9° | 60.1° |
| H4 | C2 | C3 | H22 | 60.1° | 60.0° |
| H7 | C7 | C8 | H8 | 0.1° | 0.1° |
| H7 | C7 | C6 | H23 | 3.9° | 0.0° |
| H8 | C8 | C9 | H9 | 3.7° | 0.6° |
| H9 | C9 | C10 | H10 | 3.9° | 0.3° |
| H11 | C12 | C13 | H12 | 1.1° | 0.0° |
| H14 | C18 | C19 | H15 | 0.8° | 0.0° |
| H15 | C19 | C20 | H16 | 1.3° | 0.0° |
| H17 | C21 | C22 | H18 | 2.0° | 0.0° |
| H20 | C3 | H21 | H22 | 119.9° | 120.0° |
