76E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.37Å | Aromatic |
| C11 | C18 | doub | 1.40Å | 1.37Å | Aromatic |
| C11 | C19 | sing | 1.48Å | 1.45Å | |
| C12 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C20 | sing | 1.51Å | 1.48Å | |
| C13 | C23 | sing | 1.51Å | 1.49Å | |
| C14 | N25 | sing | 1.40Å | 1.39Å | |
| C15 | O29 | sing | 1.36Å | 1.40Å | |
| C16 | F30 | sing | 1.35Å | 1.34Å | |
| C17 | S34 | sing | 1.76Å | 1.77Å | |
| C18 | CL35 | sing | 1.74Å | 1.72Å | |
| C19 | N25 | sing | 1.35Å | 1.38Å | |
| C19 | O26 | doub | 1.22Å | 1.23Å | |
| C20 | N24 | sing | 1.47Å | 1.46Å | |
| C21 | C22 | sing | 1.52Å | 1.53Å | |
| C21 | N24 | sing | 1.46Å | 1.47Å | |
| C22 | O29 | sing | 1.43Å | 1.44Å | |
| C23 | F31 | sing | 1.40Å | 1.36Å | |
| C23 | F32 | sing | 1.40Å | 1.36Å | |
| C23 | F33 | sing | 1.40Å | 1.36Å | |
| N24 | S34 | sing | 1.66Å | 1.72Å | |
| O27 | S34 | doub | 1.42Å | 1.46Å | |
| O28 | S34 | doub | 1.42Å | 1.46Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| N25 | H25 | sing | 0.97Å | 1.00Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | C7 | 121.1° | 120.0° |
| C1 | C3 | C13 | 120.5° | 120.0° |
| C3 | C1 | H1 | 119.5° | 120.0° |
| C1 | C3 | H3 | 119.7° | 120.0° |
| C1 | C7 | C17 | 117.5° | 120.0° |
| C7 | C1 | H1 | 119.5° | 120.0° |
| C1 | C7 | H7 | 121.2° | 120.1° |
| C6 | C2 | C8 | 120.9° | 120.4° |
| C2 | C6 | C16 | 119.2° | 120.1° |
| C6 | C2 | H2 | 119.5° | 119.8° |
| C2 | C6 | H6 | 120.4° | 120.0° |
| C2 | C8 | C18 | 120.0° | 120.2° |
| C8 | C2 | H2 | 119.6° | 119.9° |
| C2 | C8 | H8 | 120.0° | 119.9° |
| C3 | C13 | C10 | 119.6° | 120.0° |
| C3 | C13 | C23 | 120.0° | 120.0° |
| C13 | C3 | H3 | 119.8° | 120.0° |
| C5 | C4 | C14 | 119.2° | 120.2° |
| C4 | C5 | C15 | 120.6° | 119.9° |
| C5 | C4 | H4 | 120.4° | 119.9° |
| C4 | C5 | H5 | 119.7° | 120.0° |
| C4 | C14 | C9 | 120.8° | 119.9° |
| C4 | C14 | N25 | 121.1° | 120.1° |
| C14 | C4 | H4 | 120.4° | 119.9° |
| C5 | C15 | C12 | 119.3° | 119.7° |
| C5 | C15 | O29 | 118.1° | 120.3° |
| C15 | C5 | H5 | 119.7° | 120.1° |
| C6 | C16 | C11 | 119.5° | 119.8° |
| C6 | C16 | F30 | 120.6° | 120.1° |
| C16 | C6 | H6 | 120.4° | 119.9° |
| C7 | C17 | C10 | 122.9° | 120.0° |
| C7 | C17 | S34 | 117.8° | 120.0° |
| C17 | C7 | H7 | 121.2° | 120.0° |
| C8 | C18 | C11 | 118.6° | 119.9° |
| C8 | C18 | CL35 | 120.1° | 120.1° |
| C18 | C8 | H8 | 120.0° | 119.9° |
| C12 | C9 | C14 | 119.7° | 119.6° |
| C9 | C12 | C15 | 120.3° | 120.6° |
| C9 | C12 | C20 | 117.4° | 120.6° |
| C12 | C9 | H9 | 120.1° | 120.2° |
| C9 | C14 | N25 | 118.2° | 120.0° |
| C14 | C9 | H9 | 120.2° | 120.2° |
| C13 | C10 | C17 | 118.4° | 120.0° |
| C10 | C13 | C23 | 120.4° | 120.0° |
| C13 | C10 | H10 | 120.8° | 120.0° |
| C10 | C17 | S34 | 119.2° | 120.0° |
| C17 | C10 | H10 | 120.8° | 120.0° |
| C16 | C11 | C18 | 121.8° | 119.6° |
| C16 | C11 | C19 | 118.6° | 120.2° |
| C11 | C16 | F30 | 119.9° | 120.1° |
| C18 | C11 | C19 | 119.5° | 120.2° |
| C11 | C18 | CL35 | 121.2° | 120.0° |
| C11 | C19 | N25 | 114.6° | 120.0° |
| C11 | C19 | O26 | 115.9° | 120.1° |
| C15 | C12 | C20 | 122.0° | 118.8° |
| C12 | C15 | O29 | 122.5° | 120.0° |
| C12 | C20 | N24 | 101.1° | 108.7° |
| C12 | C20 | H201 | 111.5° | 109.6° |
| C12 | C20 | H202 | 111.5° | 109.6° |
| C13 | C23 | F31 | 113.8° | 109.5° |
| C13 | C23 | F32 | 110.3° | 109.4° |
| C13 | C23 | F33 | 113.9° | 109.5° |
| C14 | N25 | C19 | 116.8° | 120.0° |
| C14 | N25 | H25 | 121.6° | 120.0° |
| C15 | O29 | C22 | 113.9° | 115.8° |
| C17 | S34 | N24 | 90.7° | 107.2° |
| C17 | S34 | O27 | 107.6° | 106.4° |
| C17 | S34 | O28 | 106.7° | 106.4° |
| N25 | C19 | O26 | 129.5° | 120.0° |
| C19 | N25 | H25 | 121.6° | 120.1° |
| C20 | N24 | C21 | 111.6° | 120.3° |
| C20 | N24 | S34 | 118.4° | 119.8° |
| N24 | C20 | H201 | 111.5° | 109.6° |
| N24 | C20 | H202 | 111.5° | 109.6° |
| C22 | C21 | N24 | 102.5° | 111.3° |
| C21 | C22 | O29 | 110.8° | 110.3° |
| C22 | C21 | H211 | 111.2° | 109.1° |
| C22 | C21 | H212 | 111.2° | 109.1° |
| C21 | C22 | H221 | 109.1° | 109.3° |
| C21 | C22 | H222 | 109.1° | 109.4° |
| C21 | N24 | S34 | 121.0° | 119.9° |
| N24 | C21 | H211 | 111.2° | 109.1° |
| N24 | C21 | H212 | 111.2° | 109.1° |
| O29 | C22 | H221 | 109.1° | 109.3° |
| O29 | C22 | H222 | 109.2° | 109.4° |
| F31 | C23 | F32 | 105.9° | 109.4° |
| F31 | C23 | F33 | 105.8° | 109.5° |
| F32 | C23 | F33 | 106.5° | 109.4° |
| N24 | S34 | O27 | 110.0° | 106.4° |
| N24 | S34 | O28 | 114.0° | 106.4° |
| O27 | S34 | O28 | 122.7° | 123.2° |
| H201 | C20 | H202 | 109.5° | 109.7° |
| H211 | C21 | H212 | 109.5° | 109.0° |
| H221 | C22 | H222 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | C7 | H1 | 180.0° | 179.7° |
| C1 | C3 | C13 | H3 | 180.0° | 180.0° |
| C3 | C1 | C7 | C17 | 0.3° | 0.0° |
| C1 | C3 | C13 | C10 | 1.0° | 0.0° |
| C1 | C3 | C13 | C23 | 179.6° | 179.9° |
| C3 | C1 | C7 | H7 | 179.7° | 180.0° |
| C7 | C1 | C3 | C13 | 0.1° | 0.0° |
| C1 | C7 | C17 | H7 | 180.0° | 180.0° |
| C1 | C7 | C17 | C10 | 0.5° | 0.1° |
| C1 | C7 | C17 | S34 | 177.4° | 180.0° |
| C7 | C1 | C3 | H3 | 179.9° | 180.0° |
| C6 | C2 | C8 | H2 | 180.0° | 179.8° |
| C2 | C6 | C16 | H6 | 180.0° | 180.0° |
| C6 | C2 | C8 | C18 | 0.4° | 0.1° |
| C2 | C6 | C16 | C11 | 0.2° | 0.1° |
| C2 | C6 | C16 | F30 | 179.1° | 180.0° |
| C6 | C2 | C8 | H8 | 179.6° | 180.0° |
| C8 | C2 | C6 | C16 | 0.1° | 0.1° |
| C2 | C8 | C18 | H8 | 180.0° | 179.9° |
| C2 | C8 | C18 | C11 | 1.2° | 0.0° |
| C2 | C8 | C18 | CL35 | 179.8° | 180.0° |
| C8 | C2 | C6 | H6 | 179.9° | 179.9° |
| C3 | C13 | C10 | C23 | 178.6° | 179.9° |
| C3 | C13 | C10 | C17 | 1.8° | 0.1° |
| C3 | C13 | C23 | F31 | 142.3° | 0.1° |
| C3 | C13 | C23 | F32 | 98.8° | 120.0° |
| C3 | C13 | C23 | F33 | 20.8° | 120.0° |
| C13 | C3 | C1 | H1 | 179.9° | 179.7° |
| C3 | C13 | C10 | H10 | 178.2° | 179.9° |
| C5 | C4 | C14 | H4 | 180.0° | 179.7° |
| C4 | C5 | C15 | H5 | 180.0° | 180.0° |
| C5 | C4 | C14 | C9 | 0.1° | 0.7° |
| C4 | C5 | C15 | C12 | 3.6° | 1.6° |
| C5 | C4 | C14 | N25 | 179.2° | 179.3° |
| C4 | C5 | C15 | O29 | 179.5° | 176.0° |
| C14 | C4 | C5 | C15 | 1.5° | 0.0° |
| C4 | C14 | C9 | C12 | 0.3° | 0.0° |
| C4 | C14 | C9 | N25 | 179.3° | 180.0° |
| C4 | C14 | N25 | C19 | 122.9° | 34.9° |
| C14 | C4 | C5 | H5 | 178.5° | 179.9° |
| C4 | C14 | C9 | H9 | 179.7° | 180.0° |
| C4 | C14 | N25 | H25 | 57.1° | 145.1° |
| C5 | C15 | C12 | C9 | 4.0° | 2.4° |
| C5 | C15 | C12 | O29 | 175.7° | 177.6° |
| C5 | C15 | C12 | C20 | 177.5° | 175.7° |
| C5 | C15 | O29 | C22 | 116.2° | 108.3° |
| C15 | C5 | C4 | H4 | 178.5° | 179.8° |
| C6 | C16 | C11 | F30 | 179.0° | 179.9° |
| C6 | C16 | C11 | C18 | 1.0° | 0.0° |
| C6 | C16 | C11 | C19 | 177.3° | 180.0° |
| C16 | C6 | C2 | H2 | 179.9° | 179.7° |
| C7 | C17 | C10 | C13 | 1.6° | 0.1° |
| C7 | C17 | C10 | S34 | 176.8° | 179.9° |
| C7 | C17 | S34 | N24 | 90.6° | 90.0° |
| C7 | C17 | S34 | O27 | 20.7° | 156.4° |
| C7 | C17 | S34 | O28 | 154.1° | 23.5° |
| C17 | C7 | C1 | H1 | 179.7° | 179.7° |
| C7 | C17 | C10 | H10 | 178.4° | 180.0° |
| C8 | C18 | C11 | C16 | 1.5° | 0.0° |
| C8 | C18 | C11 | CL35 | 178.5° | 180.0° |
| C8 | C18 | C11 | C19 | 177.7° | 180.0° |
| C18 | C8 | C2 | H2 | 179.6° | 179.7° |
| C12 | C9 | C14 | H9 | 180.0° | 180.0° |
| C9 | C12 | C15 | C20 | 173.5° | 178.1° |
| C12 | C9 | C14 | N25 | 179.6° | 180.0° |
| C9 | C12 | C15 | O29 | 179.7° | 175.2° |
| C9 | C12 | C20 | N24 | 116.2° | 115.7° |
| C9 | C12 | C20 | H201 | 125.2° | 124.6° |
| C9 | C12 | C20 | H202 | 2.5° | 4.1° |
| C14 | C9 | C12 | C15 | 2.3° | 1.6° |
| C14 | C9 | C12 | C20 | 176.1° | 176.5° |
| C9 | C14 | N25 | C19 | 56.4° | 145.1° |
| C9 | C14 | C4 | H4 | 179.8° | 179.0° |
| C9 | C14 | N25 | H25 | 123.6° | 34.9° |
| C13 | C10 | C17 | H10 | 180.0° | 179.9° |
| C13 | C10 | C17 | S34 | 178.4° | 180.0° |
| C10 | C13 | C23 | F31 | 39.1° | 180.0° |
| C10 | C13 | C23 | F32 | 79.8° | 60.0° |
| C10 | C13 | C23 | F33 | 160.6° | 59.9° |
| C10 | C13 | C3 | H3 | 179.0° | 180.0° |
| C17 | C10 | C13 | C23 | 179.6° | 179.9° |
| C10 | C17 | S34 | N24 | 86.4° | 90.1° |
| C10 | C17 | S34 | O27 | 162.3° | 23.5° |
| C10 | C17 | S34 | O28 | 28.9° | 156.4° |
| C10 | C17 | C7 | H7 | 179.5° | 179.9° |
| C16 | C11 | C18 | C19 | 176.2° | 180.0° |
| C16 | C11 | C18 | CL35 | 179.9° | 180.0° |
| C16 | C11 | C19 | N25 | 96.3° | 90.0° |
| C16 | C11 | C19 | O26 | 84.2° | 89.9° |
| C11 | C16 | C6 | H6 | 179.8° | 180.0° |
| C18 | C11 | C16 | F30 | 180.0° | 180.0° |
| C18 | C11 | C19 | N25 | 87.3° | 90.0° |
| C18 | C11 | C19 | O26 | 92.1° | 90.0° |
| C11 | C18 | C8 | H8 | 178.8° | 180.0° |
| C11 | C19 | N25 | C14 | 176.0° | 175.4° |
| C19 | C11 | C16 | F30 | 3.8° | 0.1° |
| C19 | C11 | C18 | CL35 | 3.7° | 0.0° |
| C11 | C19 | N25 | O26 | 179.4° | 179.9° |
| C11 | C19 | N25 | H25 | 4.1° | 4.6° |
| C15 | C12 | C20 | N24 | 57.5° | 66.3° |
| C12 | C15 | O29 | C22 | 68.1° | 69.3° |
| C12 | C15 | C5 | H5 | 176.4° | 178.4° |
| C15 | C12 | C9 | H9 | 177.7° | 178.4° |
| C15 | C12 | C20 | H201 | 61.1° | 53.5° |
| C15 | C12 | C20 | H202 | 176.1° | 174.0° |
| C20 | C12 | C15 | O29 | 6.8° | 6.7° |
| C12 | C20 | N24 | H201 | 118.6° | 119.8° |
| C12 | C20 | N24 | H202 | 118.7° | 119.8° |
| C12 | C20 | N24 | C21 | 98.0° | 80.0° |
| C12 | C20 | N24 | S34 | 114.4° | 100.0° |
| C20 | C12 | C9 | H9 | 3.9° | 3.5° |
| C12 | C20 | H201 | H202 | 123.9° | 120.4° |
| C13 | C23 | F31 | F32 | 121.4° | 120.0° |
| C13 | C23 | F31 | F33 | 125.9° | 120.1° |
| C13 | C23 | F32 | F33 | 124.1° | 120.0° |
| C23 | C13 | C3 | H3 | 0.4° | 0.1° |
| C23 | C13 | C10 | H10 | 0.4° | 0.0° |
| C14 | N25 | C19 | H25 | 180.0° | 180.0° |
| C14 | N25 | C19 | O26 | 4.7° | 4.6° |
| N25 | C14 | C4 | H4 | 0.9° | 1.0° |
| N25 | C14 | C9 | H9 | 0.4° | 0.0° |
| C15 | O29 | C22 | C21 | 80.8° | 89.5° |
| O29 | C15 | C5 | H5 | 0.5° | 4.0° |
| C15 | O29 | C22 | H221 | 159.0° | 150.3° |
| C15 | O29 | C22 | H222 | 39.4° | 30.8° |
| F30 | C16 | C6 | H6 | 0.8° | 0.0° |
| C17 | S34 | N24 | C20 | 124.7° | 90.0° |
| C17 | S34 | N24 | C21 | 90.9° | 90.0° |
| C17 | S34 | N24 | O27 | 109.1° | 113.5° |
| C17 | S34 | N24 | O28 | 108.7° | 113.5° |
| C17 | S34 | O27 | O28 | 124.3° | 123.0° |
| S34 | C17 | C7 | H7 | 2.6° | 0.0° |
| S34 | C17 | C10 | H10 | 1.6° | 0.1° |
| CL35 | C18 | C8 | H8 | 0.3° | 0.0° |
| O26 | C19 | N25 | H25 | 175.3° | 175.4° |
| C20 | N24 | C21 | C22 | 90.9° | 63.4° |
| C20 | N24 | C21 | S34 | 146.6° | 180.0° |
| C20 | N24 | S34 | O27 | 126.3° | 23.6° |
| C20 | N24 | S34 | O28 | 16.0° | 156.5° |
| N24 | C20 | H201 | H202 | 123.9° | 120.3° |
| C20 | N24 | C21 | H211 | 150.2° | 176.2° |
| C20 | N24 | C21 | H212 | 28.0° | 57.1° |
| C22 | C21 | N24 | H211 | 118.9° | 120.4° |
| C22 | C21 | N24 | H212 | 118.9° | 120.5° |
| C21 | C22 | O29 | H221 | 120.2° | 120.2° |
| C21 | C22 | O29 | H222 | 120.2° | 120.3° |
| C22 | C21 | N24 | S34 | 122.5° | 116.6° |
| C22 | C21 | H211 | H212 | 123.2° | 119.1° |
| C21 | C22 | H221 | H222 | 119.4° | 119.6° |
| N24 | C21 | C22 | O29 | 71.9° | 61.6° |
| C21 | N24 | S34 | O27 | 18.2° | 156.5° |
| C21 | N24 | S34 | O28 | 160.4° | 23.5° |
| C21 | N24 | C20 | H201 | 20.6° | 39.8° |
| C21 | N24 | C20 | H202 | 143.3° | 160.2° |
| N24 | C21 | H211 | H212 | 123.2° | 119.1° |
| N24 | C21 | C22 | H221 | 167.9° | 178.3° |
| N24 | C21 | C22 | H222 | 48.3° | 58.7° |
| O29 | C22 | C21 | H211 | 169.2° | 178.0° |
| O29 | C22 | C21 | H212 | 47.0° | 58.9° |
| O29 | C22 | H221 | H222 | 119.4° | 119.6° |
| F31 | C23 | F32 | F33 | 112.3° | 120.0° |
| N24 | S34 | O27 | O28 | 138.3° | 122.9° |
| S34 | N24 | C20 | H201 | 127.0° | 140.2° |
| S34 | N24 | C20 | H202 | 4.3° | 19.8° |
| S34 | N24 | C21 | H211 | 3.6° | 3.8° |
| S34 | N24 | C21 | H212 | 118.6° | 122.9° |
| H1 | C1 | C3 | H3 | 0.1° | 0.3° |
| H1 | C1 | C7 | H7 | 0.3° | 0.3° |
| H2 | C2 | C6 | H6 | 0.1° | 0.2° |
| H2 | C2 | C8 | H8 | 0.4° | 0.2° |
| H4 | C4 | C5 | H5 | 1.5° | 0.2° |
| H211 | C21 | C22 | H221 | 49.1° | 57.8° |
| H211 | C21 | C22 | H222 | 70.6° | 61.8° |
| H212 | C21 | C22 | H221 | 73.2° | 61.3° |
| H212 | C21 | C22 | H222 | 167.2° | 179.2° |
