08S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C21 | sing | 1.53Å | 1.54Å | |
| C2 | C21 | sing | 1.53Å | 1.53Å | |
| C3 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C12 | doub | 1.38Å | 1.47Å | Aromatic |
| C4 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C12 | sing | 1.38Å | 1.43Å | Aromatic |
| C5 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.36Å | 1.33Å | Aromatic |
| C7 | C14 | doub | 1.39Å | 1.35Å | Aromatic |
| C8 | C15 | doub | 1.42Å | 1.41Å | Aromatic |
| C9 | C14 | sing | 1.38Å | 1.50Å | Aromatic |
| C9 | C16 | doub | 1.40Å | 1.43Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.46Å | |
| C10 | C12 | sing | 1.51Å | 1.52Å | |
| C11 | N25 | sing | 1.46Å | 1.50Å | |
| C13 | S33 | sing | 1.76Å | 1.69Å | |
| C14 | F30 | sing | 1.35Å | 1.30Å | |
| C15 | C16 | sing | 1.40Å | 1.44Å | Aromatic |
| C15 | C17 | sing | 1.40Å | 1.32Å | Aromatic |
| C16 | S31 | sing | 1.76Å | 1.84Å | Aromatic |
| C17 | C18 | doub | 1.34Å | 1.34Å | Aromatic |
| C17 | CL | sing | 1.74Å | 1.60Å | |
| C18 | C22 | sing | 1.47Å | 1.46Å | |
| C18 | S31 | sing | 1.75Å | 1.80Å | Aromatic |
| C19 | C21 | sing | 1.51Å | 1.45Å | |
| C19 | N23 | doub | 1.29Å | 1.32Å | Aromatic |
| C19 | S32 | sing | 1.76Å | 1.65Å | Aromatic |
| C20 | N24 | doub | 1.30Å | 1.34Å | Aromatic |
| C20 | N26 | sing | 1.39Å | 1.41Å | |
| C20 | S32 | sing | 1.77Å | 1.76Å | Aromatic |
| C22 | N25 | sing | 1.35Å | 1.32Å | |
| C22 | O27 | doub | 1.22Å | 1.20Å | |
| N23 | N24 | sing | 1.26Å | 1.39Å | Aromatic |
| N26 | S33 | sing | 1.66Å | 1.57Å | |
| O28 | S33 | doub | 1.42Å | 1.44Å | |
| O29 | S33 | doub | 1.42Å | 1.43Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C2 | H23C | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| N25 | H25 | sing | 0.97Å | 1.00Å | |
| N26 | H26 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C21 | C2 | 114.4° | 109.5° |
| C1 | C21 | C19 | 95.4° | 109.5° |
| C21 | C1 | H11C | 109.5° | 109.5° |
| C21 | C1 | H12C | 109.5° | 109.4° |
| C21 | C1 | H13C | 109.5° | 109.4° |
| C1 | C21 | H21 | 117.2° | 109.5° |
| C2 | C21 | C19 | 114.2° | 109.5° |
| C2 | C21 | H21 | 99.4° | 109.5° |
| C21 | C2 | H21C | 109.5° | 109.4° |
| C21 | C2 | H22C | 109.5° | 109.5° |
| C21 | C2 | H23C | 109.5° | 109.4° |
| C5 | C3 | C12 | 120.4° | 120.0° |
| C3 | C5 | C13 | 118.8° | 120.0° |
| C5 | C3 | H3 | 119.8° | 120.0° |
| C3 | C5 | H5 | 120.6° | 120.0° |
| C3 | C12 | C4 | 118.5° | 120.0° |
| C3 | C12 | C10 | 124.3° | 120.0° |
| C12 | C3 | H3 | 119.8° | 119.9° |
| C6 | C4 | C12 | 118.9° | 120.0° |
| C4 | C6 | C13 | 119.8° | 120.0° |
| C6 | C4 | H4 | 120.5° | 120.0° |
| C4 | C6 | H6 | 120.1° | 120.0° |
| C4 | C12 | C10 | 117.2° | 120.0° |
| C12 | C4 | H4 | 120.6° | 120.0° |
| C5 | C13 | C6 | 123.6° | 120.0° |
| C5 | C13 | S33 | 122.5° | 120.0° |
| C13 | C5 | H5 | 120.6° | 120.0° |
| C6 | C13 | S33 | 113.9° | 120.0° |
| C13 | C6 | H6 | 120.1° | 120.0° |
| C8 | C7 | C14 | 118.2° | 120.7° |
| C7 | C8 | C15 | 118.0° | 120.5° |
| C8 | C7 | H7 | 120.8° | 119.7° |
| C7 | C8 | H8 | 121.0° | 119.7° |
| C7 | C14 | C9 | 128.3° | 120.1° |
| C7 | C14 | F30 | 102.6° | 119.9° |
| C14 | C7 | H7 | 120.9° | 119.7° |
| C8 | C15 | C16 | 127.0° | 118.7° |
| C8 | C15 | C17 | 119.4° | 128.8° |
| C15 | C8 | H8 | 121.0° | 119.8° |
| C14 | C9 | C16 | 112.7° | 120.2° |
| C9 | C14 | F30 | 129.1° | 120.0° |
| C14 | C9 | H9 | 123.7° | 119.9° |
| C9 | C16 | C15 | 115.6° | 119.9° |
| C9 | C16 | S31 | 138.9° | 130.5° |
| C16 | C9 | H9 | 123.6° | 119.9° |
| C11 | C10 | C12 | 111.4° | 109.5° |
| C10 | C11 | N25 | 117.8° | 109.5° |
| C11 | C10 | H101 | 108.8° | 109.4° |
| C11 | C10 | H102 | 108.4° | 109.5° |
| C10 | C11 | H111 | 106.8° | 109.5° |
| C10 | C11 | H112 | 104.9° | 109.5° |
| C12 | C10 | H101 | 108.8° | 109.5° |
| C12 | C10 | H102 | 108.4° | 109.5° |
| C11 | N25 | C22 | 112.6° | 120.0° |
| N25 | C11 | H111 | 106.8° | 109.5° |
| N25 | C11 | H112 | 104.9° | 109.4° |
| C11 | N25 | H25 | 123.7° | 120.0° |
| C13 | S33 | N26 | 111.3° | 107.2° |
| C13 | S33 | O28 | 102.8° | 106.3° |
| C13 | S33 | O29 | 103.3° | 106.4° |
| C16 | C15 | C17 | 113.6° | 112.6° |
| C15 | C16 | S31 | 105.5° | 109.6° |
| C15 | C17 | C18 | 122.4° | 115.5° |
| C15 | C17 | CL | 110.5° | 122.3° |
| C16 | S31 | C18 | 92.2° | 91.6° |
| C18 | C17 | CL | 127.0° | 122.2° |
| C17 | C18 | C22 | 119.6° | 124.7° |
| C17 | C18 | S31 | 106.1° | 110.7° |
| C22 | C18 | S31 | 134.3° | 124.6° |
| C18 | C22 | N25 | 120.7° | 120.0° |
| C18 | C22 | O27 | 125.8° | 120.0° |
| C21 | C19 | N23 | 130.5° | 126.0° |
| C21 | C19 | S32 | 114.9° | 126.1° |
| C19 | C21 | H21 | 117.3° | 109.4° |
| N23 | C19 | S32 | 114.6° | 107.9° |
| C19 | N23 | N24 | 113.3° | 117.9° |
| C19 | S32 | C20 | 89.7° | 88.9° |
| N24 | C20 | N26 | 119.7° | 126.2° |
| N24 | C20 | S32 | 111.0° | 107.7° |
| C20 | N24 | N23 | 111.4° | 117.6° |
| N26 | C20 | S32 | 129.3° | 126.2° |
| C20 | N26 | S33 | 119.1° | 120.0° |
| C20 | N26 | H26 | 106.4° | 120.0° |
| N25 | C22 | O27 | 113.4° | 120.0° |
| C22 | N25 | H25 | 123.7° | 120.0° |
| N26 | S33 | O28 | 116.5° | 106.4° |
| N26 | S33 | O29 | 113.0° | 106.4° |
| S33 | N26 | H26 | 106.4° | 120.0° |
| O28 | S33 | O29 | 108.6° | 123.2° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.4° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H21C | C2 | H22C | 109.4° | 109.5° |
| H21C | C2 | H23C | 109.5° | 109.5° |
| H22C | C2 | H23C | 109.5° | 109.4° |
| H101 | C10 | H102 | 111.0° | 109.5° |
| H111 | C11 | H112 | 116.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C21 | C2 | C19 | 108.5° | 120.0° |
| C1 | C21 | C2 | H21 | 125.7° | 120.0° |
| C1 | C21 | C19 | H21 | 124.4° | 120.0° |
| C1 | C21 | C19 | N23 | 93.4° | 60.0° |
| C1 | C21 | C19 | S32 | 84.5° | 119.7° |
| C21 | C1 | H11C | H12C | 120.0° | 119.9° |
| C21 | C1 | H11C | H13C | 120.0° | 120.0° |
| C21 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | C21 | C2 | H21C | 6.9° | 60.0° |
| C1 | C21 | C2 | H22C | 113.1° | 180.0° |
| C1 | C21 | C2 | H23C | 126.9° | 60.0° |
| C2 | C21 | C19 | H21 | 115.7° | 120.0° |
| C2 | C21 | C19 | N23 | 26.4° | 60.0° |
| C2 | C21 | C19 | S32 | 155.6° | 120.3° |
| C2 | C21 | C1 | H11C | 165.0° | 60.0° |
| C2 | C21 | C1 | H12C | 45.0° | 60.0° |
| C2 | C21 | C1 | H13C | 75.0° | 180.0° |
| C21 | C2 | H21C | H22C | 120.0° | 120.0° |
| C21 | C2 | H21C | H23C | 120.0° | 120.0° |
| C21 | C2 | H22C | H23C | 120.0° | 120.0° |
| C5 | C3 | C12 | H3 | 180.0° | 179.7° |
| C5 | C3 | C12 | C4 | 0.7° | 0.0° |
| C3 | C5 | C13 | H5 | 180.0° | 180.0° |
| C3 | C5 | C13 | C6 | 0.3° | 0.1° |
| C5 | C3 | C12 | C10 | 179.5° | 179.9° |
| C3 | C5 | C13 | S33 | 178.9° | 179.9° |
| C3 | C12 | C4 | C6 | 0.7° | 0.1° |
| C3 | C12 | C4 | C10 | 179.8° | 179.9° |
| C12 | C3 | C5 | C13 | 0.2° | 0.1° |
| C3 | C12 | C10 | C11 | 82.7° | 90.0° |
| C12 | C3 | C5 | H5 | 179.8° | 180.0° |
| C3 | C12 | C4 | H4 | 179.3° | 180.0° |
| C3 | C12 | C10 | H101 | 157.3° | 30.0° |
| C3 | C12 | C10 | H102 | 36.5° | 150.0° |
| C6 | C4 | C12 | H4 | 180.0° | 179.9° |
| C4 | C6 | C13 | C5 | 0.3° | 0.0° |
| C4 | C6 | C13 | H6 | 180.0° | 180.0° |
| C6 | C4 | C12 | C10 | 179.5° | 180.0° |
| C4 | C6 | C13 | S33 | 179.0° | 180.0° |
| C12 | C4 | C6 | C13 | 0.3° | 0.1° |
| C4 | C12 | C10 | C11 | 97.1° | 90.1° |
| C4 | C12 | C3 | H3 | 179.3° | 179.7° |
| C12 | C4 | C6 | H6 | 179.8° | 179.9° |
| C4 | C12 | C10 | H101 | 22.9° | 149.9° |
| C4 | C12 | C10 | H102 | 143.7° | 29.9° |
| C5 | C13 | C6 | S33 | 179.2° | 180.0° |
| C5 | C13 | S33 | N26 | 113.3° | 90.0° |
| C5 | C13 | S33 | O28 | 12.2° | 156.5° |
| C5 | C13 | S33 | O29 | 125.2° | 23.6° |
| C13 | C5 | C3 | H3 | 179.8° | 179.7° |
| C5 | C13 | C6 | H6 | 179.7° | 180.0° |
| C6 | C13 | S33 | N26 | 67.4° | 90.0° |
| C6 | C13 | S33 | O28 | 167.1° | 23.5° |
| C6 | C13 | S33 | O29 | 54.1° | 156.5° |
| C6 | C13 | C5 | H5 | 179.7° | 180.0° |
| C13 | C6 | C4 | H4 | 179.7° | 180.0° |
| C8 | C7 | C14 | H7 | 180.0° | 179.7° |
| C7 | C8 | C15 | H8 | 180.0° | 179.9° |
| C8 | C7 | C14 | C9 | 0.3° | 0.0° |
| C8 | C7 | C14 | F30 | 179.1° | 180.0° |
| C7 | C8 | C15 | C16 | 2.7° | 0.0° |
| C7 | C8 | C15 | C17 | 177.1° | 180.0° |
| C14 | C7 | C8 | C15 | 2.1° | 0.0° |
| C7 | C14 | C9 | F30 | 178.4° | 180.0° |
| C7 | C14 | C9 | C16 | 2.4° | 0.0° |
| C14 | C7 | C8 | H8 | 177.9° | 180.0° |
| C7 | C14 | C9 | H9 | 177.6° | 180.0° |
| C8 | C15 | C16 | C9 | 0.5° | 0.0° |
| C8 | C15 | C16 | C17 | 179.8° | 180.0° |
| C8 | C15 | C16 | S31 | 179.5° | 180.0° |
| C8 | C15 | C17 | C18 | 177.5° | 180.0° |
| C8 | C15 | C17 | CL | 0.0° | 0.0° |
| C15 | C8 | C7 | H7 | 177.9° | 179.7° |
| C14 | C9 | C16 | H9 | 180.0° | 180.0° |
| C14 | C9 | C16 | C15 | 1.8° | 0.0° |
| C14 | C9 | C16 | S31 | 178.3° | 180.0° |
| C9 | C14 | C7 | H7 | 179.7° | 179.7° |
| C16 | C9 | C14 | F30 | 179.2° | 179.9° |
| C9 | C16 | C15 | S31 | 180.0° | 180.0° |
| C9 | C16 | C15 | C17 | 179.3° | 180.0° |
| C9 | C16 | S31 | C18 | 177.7° | 180.0° |
| C11 | C10 | C12 | H101 | 120.0° | 120.0° |
| C11 | C10 | C12 | H102 | 119.2° | 120.0° |
| C10 | C11 | N25 | H111 | 120.0° | 120.0° |
| C10 | C11 | N25 | H112 | 116.1° | 120.0° |
| C10 | C11 | N25 | C22 | 176.1° | 180.0° |
| C11 | C10 | H101 | H102 | 119.2° | 120.0° |
| C10 | C11 | H111 | H112 | 116.6° | 120.0° |
| C10 | C11 | N25 | H25 | 3.9° | 0.0° |
| C12 | C10 | C11 | N25 | 43.8° | 180.0° |
| C10 | C12 | C3 | H3 | 0.5° | 0.3° |
| C10 | C12 | C4 | H4 | 0.5° | 0.1° |
| C12 | C10 | H101 | H102 | 119.2° | 120.0° |
| C12 | C10 | C11 | H111 | 163.8° | 60.0° |
| C12 | C10 | C11 | H112 | 72.3° | 60.0° |
| C11 | N25 | C22 | C18 | 175.0° | 180.0° |
| C11 | N25 | C22 | H25 | 180.0° | 180.0° |
| C11 | N25 | C22 | O27 | 7.2° | 0.0° |
| N25 | C11 | C10 | H101 | 163.8° | 60.0° |
| N25 | C11 | C10 | H102 | 75.4° | 60.0° |
| N25 | C11 | H111 | H112 | 116.6° | 119.9° |
| C13 | S33 | N26 | C20 | 75.4° | 65.0° |
| C13 | S33 | N26 | O28 | 117.5° | 113.5° |
| C13 | S33 | N26 | O29 | 115.7° | 113.5° |
| C13 | S33 | O28 | O29 | 109.0° | 122.9° |
| S33 | C13 | C5 | H5 | 1.1° | 0.0° |
| S33 | C13 | C6 | H6 | 1.0° | 0.0° |
| C13 | S33 | N26 | H26 | 164.6° | 115.0° |
| F30 | C14 | C7 | H7 | 0.9° | 0.2° |
| F30 | C14 | C9 | H9 | 0.8° | 0.0° |
| C16 | C15 | C17 | C18 | 2.4° | 0.0° |
| C16 | C15 | C17 | CL | 179.8° | 180.0° |
| C15 | C16 | S31 | C18 | 2.4° | 0.0° |
| C16 | C15 | C8 | H8 | 177.3° | 180.0° |
| C15 | C16 | C9 | H9 | 178.2° | 180.0° |
| C17 | C15 | C16 | S31 | 0.7° | 0.0° |
| C15 | C17 | C18 | CL | 177.0° | 180.0° |
| C15 | C17 | C18 | C22 | 175.8° | 180.0° |
| C15 | C17 | C18 | S31 | 4.1° | 0.0° |
| C17 | C15 | C8 | H8 | 2.9° | 0.1° |
| C16 | S31 | C18 | C17 | 3.5° | 0.0° |
| C16 | S31 | C18 | C22 | 176.5° | 180.0° |
| S31 | C16 | C9 | H9 | 1.7° | 0.0° |
| C17 | C18 | C22 | S31 | 179.9° | 180.0° |
| C17 | C18 | C22 | N25 | 179.7° | 180.0° |
| C17 | C18 | C22 | O27 | 2.1° | 0.0° |
| CL | C17 | C18 | C22 | 1.2° | 0.0° |
| CL | C17 | C18 | S31 | 178.9° | 180.0° |
| C18 | C22 | N25 | O27 | 177.8° | 180.0° |
| C18 | C22 | N25 | H25 | 5.0° | 0.0° |
| S31 | C18 | C22 | N25 | 0.3° | 0.0° |
| S31 | C18 | C22 | O27 | 177.8° | 180.0° |
| C21 | C19 | N23 | S32 | 177.9° | 179.8° |
| C21 | C19 | S32 | C20 | 179.2° | 179.9° |
| C21 | C19 | N23 | N24 | 179.2° | 180.0° |
| C19 | C21 | C1 | H11C | 45.3° | 60.0° |
| C19 | C21 | C1 | H12C | 74.7° | 180.0° |
| C19 | C21 | C1 | H13C | 165.3° | 59.9° |
| C19 | C21 | C2 | H21C | 115.5° | 60.0° |
| C19 | C21 | C2 | H22C | 4.5° | 60.0° |
| C19 | C21 | C2 | H23C | 124.5° | 180.0° |
| C19 | N23 | N24 | C20 | 0.9° | 0.0° |
| N23 | C19 | S32 | C20 | 0.9° | 0.3° |
| N23 | C19 | C21 | H21 | 142.2° | 180.0° |
| C19 | S32 | C20 | N24 | 0.4° | 0.3° |
| C19 | S32 | C20 | N26 | 179.9° | 180.0° |
| S32 | C19 | N23 | N24 | 1.2° | 0.2° |
| S32 | C19 | C21 | H21 | 39.9° | 0.3° |
| N24 | C20 | N26 | S32 | 179.5° | 179.6° |
| N24 | C20 | N26 | S33 | 163.3° | 0.1° |
| N24 | C20 | N26 | H26 | 76.7° | 179.9° |
| N26 | C20 | N24 | N23 | 179.4° | 180.0° |
| C20 | N26 | S33 | H26 | 120.0° | 180.0° |
| C20 | N26 | S33 | O28 | 42.0° | 48.5° |
| C20 | N26 | S33 | O29 | 168.9° | 178.5° |
| S32 | C20 | N24 | N23 | 0.2° | 0.3° |
| S32 | C20 | N26 | S33 | 16.2° | 179.7° |
| S32 | C20 | N26 | H26 | 103.8° | 0.3° |
| C22 | N25 | C11 | H111 | 63.9° | 60.0° |
| C22 | N25 | C11 | H112 | 60.0° | 60.0° |
| O27 | C22 | N25 | H25 | 172.8° | 180.0° |
| N26 | S33 | O28 | O29 | 129.0° | 123.0° |
| O28 | S33 | N26 | H26 | 78.0° | 131.5° |
| O29 | S33 | N26 | H26 | 48.9° | 1.5° |
| H11C | C1 | H12C | H13C | 119.9° | 120.1° |
| H11C | C1 | C21 | H21 | 79.2° | 180.0° |
| H12C | C1 | C21 | H21 | 160.8° | 60.0° |
| H13C | C1 | C21 | H21 | 40.8° | 60.0° |
| H21 | C21 | C2 | H21C | 118.8° | 180.0° |
| H21 | C21 | C2 | H22C | 121.2° | 60.0° |
| H21 | C21 | C2 | H23C | 1.2° | 60.0° |
| H21C | C2 | H22C | H23C | 120.0° | 120.0° |
| H3 | C3 | C5 | H5 | 0.2° | 0.3° |
| H4 | C4 | C6 | H6 | 0.2° | 0.0° |
| H7 | C7 | C8 | H8 | 2.1° | 0.2° |
| H101 | C10 | C11 | H111 | 76.2° | 60.0° |
| H101 | C10 | C11 | H112 | 47.7° | 180.0° |
| H102 | C10 | C11 | H111 | 44.6° | 180.0° |
| H102 | C10 | C11 | H112 | 168.5° | 60.0° |
| H111 | C11 | N25 | H25 | 116.1° | 120.0° |
| H112 | C11 | N25 | H25 | 120.0° | 120.0° |
