32J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| O3 | C3 | doub | 1.22Å | 1.22Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| S1 | C2 | sing | 1.76Å | 1.71Å | Aromatic |
| S1 | C7 | sing | 1.75Å | 1.71Å | Aromatic |
| N1 | C3 | sing | 1.34Å | 1.38Å | |
| N1 | C2 | sing | 1.38Å | 1.36Å | |
| C3 | C4 | sing | 1.41Å | 1.45Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| CL1 | C7 | sing | 1.74Å | 1.69Å | |
| C7 | C6 | doub | 1.33Å | 1.32Å | Aromatic |
| C14 | C11 | sing | 1.48Å | 1.49Å | |
| C14 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.46Å | 1.45Å | Aromatic |
| C1 | C5 | sing | 1.42Å | 1.45Å | |
| C6 | C8 | sing | 1.48Å | 1.48Å | |
| C8 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.39Å | |
| C4 | C20 | sing | 1.43Å | 1.43Å | |
| C5 | O2 | sing | 1.35Å | 1.36Å | |
| C20 | N2 | trip | 1.14Å | 1.15Å | |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | O1 | sing | 1.36Å | 1.35Å | |
| C9 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C17 | 120.2° | 120.3° |
| C16 | C15 | C14 | 121.1° | 119.9° |
| C15 | C16 | H4 | 119.9° | 119.9° |
| C16 | C15 | H8 | 119.4° | 120.1° |
| C16 | C17 | C18 | 120.1° | 120.3° |
| C17 | C16 | H4 | 119.9° | 119.9° |
| C16 | C17 | H9 | 120.0° | 119.9° |
| C15 | C14 | C11 | 118.8° | 120.2° |
| C15 | C14 | C19 | 117.9° | 119.7° |
| C14 | C15 | H8 | 119.5° | 120.0° |
| C9 | C10 | C11 | 121.4° | 120.0° |
| C10 | C9 | C8 | 120.7° | 120.0° |
| C10 | C9 | H1 | 119.6° | 120.0° |
| C9 | C10 | H6 | 119.3° | 120.0° |
| C10 | C11 | C14 | 120.6° | 120.0° |
| C10 | C11 | C12 | 117.7° | 120.0° |
| C11 | C10 | H6 | 119.3° | 120.0° |
| C9 | C8 | C6 | 120.4° | 120.0° |
| C9 | C8 | C13 | 118.4° | 120.0° |
| C8 | C9 | H1 | 119.7° | 120.0° |
| O3 | C3 | N1 | 119.5° | 119.9° |
| O3 | C3 | C4 | 125.6° | 119.9° |
| C17 | C18 | C19 | 120.0° | 120.1° |
| C17 | C18 | H3 | 120.0° | 119.9° |
| C18 | C17 | H9 | 120.0° | 119.8° |
| C2 | S1 | C7 | 87.9° | 92.4° |
| S1 | C2 | N1 | 120.8° | 129.6° |
| S1 | C2 | C1 | 114.1° | 110.0° |
| S1 | C7 | CL1 | 114.2° | 124.4° |
| S1 | C7 | C6 | 118.0° | 111.1° |
| C3 | N1 | C2 | 121.6° | 121.7° |
| N1 | C3 | C4 | 114.9° | 120.2° |
| C3 | N1 | H5 | 119.2° | 119.2° |
| N1 | C2 | C1 | 125.1° | 120.4° |
| C2 | N1 | H5 | 119.2° | 119.1° |
| C3 | C4 | C5 | 124.7° | 119.2° |
| C3 | C4 | C20 | 116.5° | 120.4° |
| C2 | C1 | C6 | 110.5° | 112.2° |
| C2 | C1 | C5 | 116.5° | 119.0° |
| CL1 | C7 | C6 | 127.8° | 124.5° |
| C7 | C6 | C1 | 109.5° | 114.3° |
| C7 | C6 | C8 | 121.0° | 122.8° |
| C11 | C14 | C19 | 122.9° | 120.2° |
| C14 | C11 | C12 | 121.7° | 120.0° |
| C14 | C19 | C18 | 120.6° | 119.8° |
| C14 | C19 | O1 | 122.4° | 120.1° |
| C11 | C12 | C13 | 121.2° | 120.0° |
| C11 | C12 | H7 | 119.4° | 120.0° |
| C6 | C1 | C5 | 132.9° | 128.7° |
| C1 | C6 | C8 | 129.3° | 122.9° |
| C1 | C5 | C4 | 117.1° | 119.4° |
| C1 | C5 | O2 | 119.1° | 120.3° |
| C6 | C8 | C13 | 121.0° | 120.0° |
| C8 | C13 | C12 | 120.6° | 120.0° |
| C8 | C13 | H2 | 119.7° | 120.0° |
| C5 | C4 | C20 | 118.8° | 120.4° |
| C4 | C5 | O2 | 123.8° | 120.3° |
| C4 | C20 | N2 | 177.1° | 180.0° |
| C5 | O2 | H11 | 109.5° | 114.0° |
| C12 | C13 | H2 | 119.7° | 120.0° |
| C13 | C12 | H7 | 119.4° | 120.0° |
| C18 | C19 | O1 | 116.9° | 120.1° |
| C19 | C18 | H3 | 120.0° | 120.0° |
| C19 | O1 | H10 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C17 | H4 | 180.0° | 179.8° |
| C16 | C15 | C14 | H8 | 180.0° | 179.7° |
| C15 | C16 | C17 | C18 | 0.2° | 0.4° |
| C16 | C15 | C14 | C11 | 171.1° | 180.0° |
| C16 | C15 | C14 | C19 | 2.1° | 0.0° |
| C15 | C16 | C17 | H9 | 179.9° | 180.0° |
| C17 | C16 | C15 | C14 | 1.9° | 0.2° |
| C16 | C17 | C18 | H9 | 180.0° | 179.5° |
| C16 | C17 | C18 | C19 | 1.3° | 0.4° |
| C16 | C17 | C18 | H3 | 178.7° | 179.7° |
| C17 | C16 | C15 | H8 | 178.2° | 180.0° |
| C15 | C14 | C11 | C10 | 51.5° | 49.9° |
| C15 | C14 | C11 | C19 | 172.8° | 179.9° |
| C15 | C14 | C11 | C12 | 130.0° | 130.1° |
| C15 | C14 | C19 | C18 | 0.6° | 0.0° |
| C15 | C14 | C19 | O1 | 179.0° | 180.0° |
| C14 | C15 | C16 | H4 | 178.1° | 180.0° |
| C9 | C10 | C11 | H6 | 180.0° | 179.9° |
| C10 | C9 | C8 | H1 | 180.0° | 179.7° |
| C9 | C10 | C11 | C14 | 178.7° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C9 | C8 | C6 | 177.1° | 179.7° |
| C10 | C9 | C8 | C13 | 0.3° | 0.3° |
| C11 | C10 | C9 | C8 | 0.9° | 0.0° |
| C10 | C11 | C14 | C12 | 178.5° | 180.0° |
| C10 | C11 | C14 | C19 | 121.3° | 130.0° |
| C10 | C11 | C12 | C13 | 1.2° | 0.2° |
| C11 | C10 | C9 | H1 | 179.1° | 179.7° |
| C10 | C11 | C12 | H7 | 178.8° | 180.0° |
| C9 | C8 | C6 | C7 | 130.4° | 65.0° |
| C9 | C8 | C6 | C1 | 43.6° | 115.0° |
| C9 | C8 | C6 | C13 | 176.7° | 180.0° |
| C9 | C8 | C13 | C12 | 1.0° | 0.6° |
| C9 | C8 | C13 | H2 | 178.9° | 180.0° |
| C8 | C9 | C10 | H6 | 179.1° | 180.0° |
| O3 | C3 | N1 | C4 | 178.0° | 180.0° |
| O3 | C3 | N1 | C2 | 176.6° | 179.4° |
| O3 | C3 | C4 | C5 | 175.2° | 180.0° |
| O3 | C3 | C4 | C20 | 7.6° | 0.3° |
| O3 | C3 | N1 | H5 | 3.5° | 0.0° |
| C17 | C18 | C19 | C14 | 1.0° | 0.2° |
| C17 | C18 | C19 | H3 | 180.0° | 179.8° |
| C17 | C18 | C19 | O1 | 177.5° | 179.8° |
| C18 | C17 | C16 | H4 | 179.8° | 179.8° |
| S1 | C2 | N1 | C3 | 179.7° | 179.8° |
| S1 | C2 | N1 | C1 | 179.4° | 179.3° |
| C2 | S1 | C7 | CL1 | 179.2° | 180.0° |
| C2 | S1 | C7 | C6 | 0.1° | 0.0° |
| S1 | C2 | C1 | C6 | 1.5° | 0.0° |
| S1 | C2 | C1 | C5 | 178.4° | 180.0° |
| S1 | C2 | N1 | H5 | 0.3° | 0.4° |
| C7 | S1 | C2 | N1 | 178.6° | 179.4° |
| C7 | S1 | C2 | C1 | 0.8° | 0.0° |
| S1 | C7 | CL1 | C6 | 179.3° | 179.9° |
| S1 | C7 | C6 | C1 | 1.0° | 0.0° |
| S1 | C7 | C6 | C8 | 174.1° | 180.0° |
| C3 | N1 | C2 | H5 | 180.0° | 179.4° |
| C3 | N1 | C2 | C1 | 1.0° | 0.9° |
| N1 | C3 | C4 | C5 | 2.6° | 0.0° |
| N1 | C3 | C4 | C20 | 174.5° | 179.7° |
| C2 | N1 | C3 | C4 | 1.4° | 0.6° |
| N1 | C2 | C1 | C6 | 177.9° | 179.4° |
| N1 | C2 | C1 | C5 | 2.3° | 0.5° |
| C3 | C4 | C5 | C1 | 1.4° | 0.3° |
| C3 | C4 | C5 | C20 | 177.1° | 179.7° |
| C3 | C4 | C5 | O2 | 178.7° | 179.7° |
| C3 | C4 | C20 | N2 | 176.1° | 168.9° |
| C4 | C3 | N1 | H5 | 178.6° | 180.0° |
| C2 | C1 | C6 | C7 | 1.5° | 0.0° |
| C2 | C1 | C6 | C5 | 179.8° | 180.0° |
| C2 | C1 | C6 | C8 | 173.0° | 180.0° |
| C2 | C1 | C5 | C4 | 1.0° | 0.0° |
| C2 | C1 | C5 | O2 | 178.9° | 180.0° |
| C1 | C2 | N1 | H5 | 179.0° | 179.7° |
| CL1 | C7 | C6 | C1 | 178.3° | 180.0° |
| CL1 | C7 | C6 | C8 | 6.7° | 0.0° |
| C7 | C6 | C1 | C8 | 174.5° | 180.0° |
| C7 | C6 | C1 | C5 | 178.3° | 180.0° |
| C7 | C6 | C8 | C13 | 46.4° | 115.0° |
| C14 | C11 | C12 | C13 | 177.3° | 179.8° |
| C11 | C14 | C19 | C18 | 172.2° | 179.9° |
| C11 | C14 | C19 | O1 | 6.2° | 0.0° |
| C14 | C11 | C10 | H6 | 1.3° | 0.1° |
| C14 | C11 | C12 | H7 | 2.7° | 0.0° |
| C11 | C14 | C15 | H8 | 8.9° | 0.3° |
| C19 | C14 | C11 | C12 | 57.2° | 50.0° |
| C14 | C19 | C18 | O1 | 178.5° | 180.0° |
| C14 | C19 | C18 | H3 | 179.0° | 180.0° |
| C19 | C14 | C15 | H8 | 178.0° | 179.7° |
| C14 | C19 | O1 | H10 | 180.0° | 90.0° |
| C11 | C12 | C13 | C8 | 1.8° | 0.5° |
| C11 | C12 | C13 | H7 | 180.0° | 179.8° |
| C11 | C12 | C13 | H2 | 178.2° | 180.0° |
| C12 | C11 | C10 | H6 | 179.9° | 179.9° |
| C1 | C6 | C8 | C13 | 139.7° | 65.0° |
| C6 | C1 | C5 | C4 | 179.2° | 180.0° |
| C6 | C1 | C5 | O2 | 0.9° | 0.1° |
| C5 | C1 | C6 | C8 | 7.2° | 0.0° |
| C1 | C5 | C4 | O2 | 179.9° | 179.9° |
| C1 | C5 | C4 | C20 | 175.7° | 180.0° |
| C1 | C5 | O2 | H11 | 180.0° | 180.0° |
| C6 | C8 | C13 | C12 | 175.8° | 179.5° |
| C6 | C8 | C9 | H1 | 2.9° | 0.1° |
| C6 | C8 | C13 | H2 | 4.3° | 0.0° |
| C8 | C13 | C12 | H2 | 180.0° | 179.5° |
| C13 | C8 | C9 | H1 | 179.7° | 180.0° |
| C8 | C13 | C12 | H7 | 178.2° | 179.7° |
| C5 | C4 | C20 | N2 | 1.2° | 10.8° |
| C4 | C5 | O2 | H11 | 0.1° | 0.1° |
| C20 | C4 | C5 | O2 | 4.2° | 0.0° |
| C19 | C18 | C17 | H9 | 178.7° | 179.9° |
| C18 | C19 | O1 | H10 | 1.5° | 90.0° |
| O1 | C19 | C18 | H3 | 2.5° | 0.0° |
| H1 | C9 | C10 | H6 | 0.9° | 0.4° |
| H2 | C13 | C12 | H7 | 1.8° | 0.3° |
| H3 | C18 | C17 | H9 | 1.3° | 0.2° |
| H4 | C16 | C15 | H8 | 1.9° | 0.2° |
| H4 | C16 | C17 | H9 | 0.2° | 0.2° |
