MJE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C11 | doub | 1.21Å | 1.25Å | |
| O2 | C11 | sing | 1.35Å | 1.25Å | |
| C11 | C10 | sing | 1.48Å | 1.51Å | |
| C10 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.47Å | |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | N1 | doub | 1.31Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.42Å | 1.39Å | Aromatic |
| CL2 | C20 | sing | 1.74Å | 1.73Å | |
| N1 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| C16 | CL1 | sing | 1.74Å | 1.74Å | |
| C15 | C14 | sing | 1.48Å | 1.49Å | |
| C5 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| N2 | C14 | sing | 1.35Å | 1.39Å | |
| N2 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| C14 | O3 | doub | 1.21Å | 1.21Å | |
| S1 | C2 | sing | 1.76Å | 1.74Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C3 | C2 | doub | 1.33Å | 1.36Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| O2 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C11 | O2 | 124.2° | 120.0° |
| O1 | C11 | C10 | 118.0° | 120.0° |
| O2 | C11 | C10 | 117.8° | 120.0° |
| C11 | O2 | H12 | 109.5° | 117.0° |
| C11 | C10 | C9 | 120.7° | 120.0° |
| C11 | C10 | C12 | 120.3° | 120.0° |
| C9 | C10 | C12 | 119.0° | 120.0° |
| C10 | C9 | C8 | 120.6° | 120.0° |
| C10 | C9 | H11 | 119.7° | 120.0° |
| C10 | C12 | C13 | 120.2° | 119.9° |
| C10 | C12 | H4 | 119.9° | 120.1° |
| C9 | C8 | C7 | 120.4° | 120.0° |
| C9 | C8 | H10 | 119.8° | 120.0° |
| C8 | C9 | H11 | 119.7° | 120.0° |
| C12 | C13 | C7 | 120.9° | 120.0° |
| C13 | C12 | H4 | 119.9° | 120.0° |
| C12 | C13 | H5 | 119.6° | 120.0° |
| C8 | C7 | C13 | 118.8° | 120.1° |
| C8 | C7 | C6 | 121.4° | 119.9° |
| C7 | C8 | H10 | 119.8° | 120.0° |
| C13 | C7 | C6 | 119.7° | 120.0° |
| C7 | C13 | H5 | 119.6° | 120.0° |
| C7 | C6 | N1 | 120.7° | 125.8° |
| C7 | C6 | C5 | 129.6° | 125.8° |
| C18 | C19 | C20 | 118.7° | 120.1° |
| C19 | C18 | C17 | 121.2° | 120.4° |
| C19 | C18 | H7 | 119.4° | 119.9° |
| C18 | C19 | H8 | 120.7° | 119.9° |
| C19 | C20 | CL2 | 119.7° | 120.0° |
| C19 | C20 | C15 | 121.7° | 119.9° |
| C20 | C19 | H8 | 120.7° | 119.9° |
| C18 | C17 | C16 | 119.1° | 120.1° |
| C18 | C17 | H6 | 120.4° | 120.0° |
| C17 | C18 | H7 | 119.4° | 119.7° |
| N1 | C6 | C5 | 109.7° | 108.4° |
| C6 | N1 | N2 | 107.2° | 109.1° |
| C6 | C5 | S1 | 142.4° | 142.6° |
| C6 | C5 | C4 | 106.2° | 107.8° |
| CL2 | C20 | C15 | 118.6° | 120.1° |
| N1 | N2 | C14 | 124.2° | 126.0° |
| N1 | N2 | C4 | 109.4° | 108.1° |
| C17 | C16 | C15 | 121.2° | 119.8° |
| C17 | C16 | CL1 | 119.6° | 120.1° |
| C16 | C17 | H6 | 120.5° | 119.9° |
| C20 | C15 | C16 | 118.2° | 119.6° |
| C20 | C15 | C14 | 119.9° | 120.2° |
| C15 | C16 | CL1 | 119.2° | 120.0° |
| C16 | C15 | C14 | 121.9° | 120.2° |
| C15 | C14 | N2 | 118.7° | 120.0° |
| C15 | C14 | O3 | 121.5° | 120.0° |
| S1 | C5 | C4 | 111.3° | 109.5° |
| C5 | S1 | C2 | 90.5° | 91.3° |
| C5 | C4 | N2 | 107.4° | 106.5° |
| C5 | C4 | C3 | 113.8° | 113.2° |
| C14 | N2 | C4 | 126.4° | 125.9° |
| N2 | C14 | O3 | 119.8° | 120.0° |
| N2 | C4 | C3 | 138.7° | 140.3° |
| S1 | C2 | C3 | 113.2° | 110.4° |
| S1 | C2 | C1 | 118.9° | 124.8° |
| C4 | C3 | C2 | 111.2° | 115.6° |
| C4 | C3 | H9 | 124.4° | 122.2° |
| C3 | C2 | C1 | 127.9° | 124.8° |
| C2 | C3 | H9 | 124.4° | 122.2° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C11 | O2 | C10 | 178.2° | 180.0° |
| O1 | C11 | C10 | C9 | 160.7° | 0.0° |
| O1 | C11 | C10 | C12 | 19.8° | 179.7° |
| O1 | C11 | O2 | H12 | 0.0° | 0.1° |
| O2 | C11 | C10 | C9 | 21.0° | 179.9° |
| O2 | C11 | C10 | C12 | 158.5° | 0.3° |
| C11 | C10 | C9 | C12 | 179.5° | 179.8° |
| C11 | C10 | C9 | C8 | 179.9° | 179.7° |
| C11 | C10 | C12 | C13 | 178.1° | 179.7° |
| C11 | C10 | C12 | H4 | 1.9° | 0.3° |
| C11 | C10 | C9 | H11 | 0.2° | 0.2° |
| C10 | C11 | O2 | H12 | 178.2° | 180.0° |
| C10 | C9 | C8 | H11 | 180.0° | 179.9° |
| C9 | C10 | C12 | C13 | 1.4° | 0.1° |
| C10 | C9 | C8 | C7 | 0.3° | 0.0° |
| C9 | C10 | C12 | H4 | 178.6° | 179.9° |
| C10 | C9 | C8 | H10 | 179.7° | 179.9° |
| C12 | C10 | C9 | C8 | 0.3° | 0.0° |
| C10 | C12 | C13 | H4 | 180.0° | 180.0° |
| C10 | C12 | C13 | C7 | 3.2° | 0.0° |
| C10 | C12 | C13 | H5 | 176.8° | 180.0° |
| C12 | C10 | C9 | H11 | 179.7° | 180.0° |
| C9 | C8 | C7 | H10 | 180.0° | 179.9° |
| C9 | C8 | C7 | C13 | 1.5° | 0.0° |
| C9 | C8 | C7 | C6 | 177.4° | 180.0° |
| C12 | C13 | C7 | C8 | 3.2° | 0.0° |
| C12 | C13 | C7 | H5 | 180.0° | 179.9° |
| C12 | C13 | C7 | C6 | 179.2° | 180.0° |
| C8 | C7 | C13 | C6 | 176.0° | 180.0° |
| C8 | C7 | C6 | N1 | 33.1° | 145.0° |
| C8 | C7 | C6 | C5 | 146.7° | 35.6° |
| C8 | C7 | C13 | H5 | 176.8° | 179.9° |
| C7 | C8 | C9 | H11 | 179.8° | 179.9° |
| C13 | C7 | C6 | N1 | 150.9° | 35.0° |
| C13 | C7 | C6 | C5 | 29.2° | 144.4° |
| C7 | C13 | C12 | H4 | 176.8° | 180.0° |
| C13 | C7 | C8 | H10 | 178.5° | 180.0° |
| C7 | C6 | N1 | C5 | 179.9° | 179.5° |
| C7 | C6 | N1 | N2 | 179.7° | 180.0° |
| C7 | C6 | C5 | S1 | 0.1° | 0.5° |
| C7 | C6 | C5 | C4 | 179.6° | 179.7° |
| C6 | C7 | C13 | H5 | 0.7° | 0.1° |
| C6 | C7 | C8 | H10 | 2.6° | 0.0° |
| C18 | C19 | C20 | H8 | 180.0° | 179.8° |
| C19 | C18 | C17 | H7 | 180.0° | 179.9° |
| C18 | C19 | C20 | CL2 | 178.8° | 180.0° |
| C19 | C18 | C17 | C16 | 0.6° | 0.0° |
| C18 | C19 | C20 | C15 | 0.6° | 0.5° |
| C19 | C18 | C17 | H6 | 179.4° | 180.0° |
| C20 | C19 | C18 | C17 | 0.1° | 0.3° |
| C19 | C20 | CL2 | C15 | 178.2° | 179.5° |
| C19 | C20 | C15 | C16 | 0.7° | 0.5° |
| C19 | C20 | C15 | C14 | 178.9° | 179.8° |
| C20 | C19 | C18 | H7 | 179.9° | 179.8° |
| C18 | C17 | C16 | H6 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.6° | 0.0° |
| C18 | C17 | C16 | CL1 | 178.7° | 180.0° |
| C17 | C18 | C19 | H8 | 179.9° | 179.9° |
| N1 | C6 | C5 | S1 | 179.8° | 180.0° |
| N1 | C6 | C5 | C4 | 0.3° | 0.3° |
| C6 | N1 | N2 | C14 | 177.9° | 180.0° |
| C6 | N1 | N2 | C4 | 0.0° | 0.6° |
| C5 | C6 | N1 | N2 | 0.2° | 0.5° |
| C6 | C5 | S1 | C4 | 179.5° | 179.7° |
| C6 | C5 | C4 | N2 | 0.3° | 0.1° |
| C6 | C5 | S1 | C2 | 179.0° | 180.0° |
| C6 | C5 | C4 | C3 | 179.0° | 179.9° |
| CL2 | C20 | C15 | C16 | 178.8° | 180.0° |
| CL2 | C20 | C15 | C14 | 2.9° | 0.3° |
| CL2 | C20 | C19 | H8 | 1.3° | 0.2° |
| N1 | N2 | C14 | C15 | 1.1° | 5.0° |
| N1 | N2 | C4 | C5 | 0.2° | 0.4° |
| N1 | N2 | C14 | C4 | 177.5° | 179.3° |
| N1 | N2 | C14 | O3 | 179.0° | 175.0° |
| N1 | N2 | C4 | C3 | 178.9° | 179.7° |
| C17 | C16 | C15 | C20 | 0.1° | 0.3° |
| C17 | C16 | C15 | CL1 | 179.3° | 180.0° |
| C17 | C16 | C15 | C14 | 178.3° | 180.0° |
| C16 | C17 | C18 | H7 | 179.3° | 180.0° |
| C20 | C15 | C16 | C14 | 178.2° | 179.7° |
| C20 | C15 | C16 | CL1 | 179.4° | 179.7° |
| C20 | C15 | C14 | N2 | 106.7° | 84.7° |
| C20 | C15 | C14 | O3 | 71.1° | 95.3° |
| C15 | C20 | C19 | H8 | 179.4° | 179.7° |
| C16 | C15 | C14 | N2 | 75.1° | 95.0° |
| C16 | C15 | C14 | O3 | 107.0° | 85.0° |
| C15 | C16 | C17 | H6 | 179.4° | 180.0° |
| CL1 | C16 | C15 | C14 | 2.5° | 0.0° |
| CL1 | C16 | C17 | H6 | 1.3° | 0.0° |
| C15 | C14 | N2 | O3 | 177.9° | 180.0° |
| C15 | C14 | N2 | C4 | 176.4° | 174.3° |
| S1 | C5 | C4 | N2 | 180.0° | 179.8° |
| S1 | C5 | C4 | C3 | 0.7° | 0.2° |
| C5 | S1 | C2 | C3 | 0.3° | 0.3° |
| C5 | S1 | C2 | C1 | 178.8° | 180.0° |
| C5 | C4 | N2 | C14 | 177.6° | 179.8° |
| C5 | C4 | N2 | C3 | 179.1° | 179.9° |
| C4 | C5 | S1 | C2 | 0.5° | 0.3° |
| C5 | C4 | C3 | C2 | 0.5° | 0.0° |
| C5 | C4 | C3 | H9 | 179.5° | 180.0° |
| C14 | N2 | C4 | C3 | 3.3° | 0.2° |
| C4 | N2 | C14 | O3 | 1.5° | 5.6° |
| N2 | C4 | C3 | C2 | 179.5° | 180.0° |
| N2 | C4 | C3 | H9 | 0.5° | 0.1° |
| S1 | C2 | C3 | C4 | 0.1° | 0.3° |
| S1 | C2 | C3 | C1 | 178.4° | 179.7° |
| S1 | C2 | C1 | H1 | 0.0° | 90.3° |
| S1 | C2 | C1 | H2 | 120.0° | 29.7° |
| S1 | C2 | C1 | H3 | 120.0° | 149.7° |
| S1 | C2 | C3 | H9 | 179.9° | 179.8° |
| C4 | C3 | C2 | H9 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 178.3° | 180.0° |
| C3 | C2 | C1 | H1 | 178.3° | 90.0° |
| C3 | C2 | C1 | H2 | 61.7° | 150.0° |
| C3 | C2 | C1 | H3 | 58.3° | 30.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H9 | 1.7° | 0.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C12 | C13 | H5 | 3.2° | 0.0° |
| H6 | C17 | C18 | H7 | 0.7° | 0.1° |
| H7 | C18 | C19 | H8 | 0.1° | 0.0° |
| H10 | C8 | C9 | H11 | 0.2° | 0.0° |
