5M8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C7 | doub | 1.22Å | 1.22Å | |
| O13 | C7 | sing | 1.35Å | 1.35Å | |
| C7 | C1 | sing | 1.47Å | 1.47Å | |
| C16 | C5 | sing | 1.51Å | 1.51Å | |
| C19 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C5 | doub | 1.40Å | 1.45Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.37Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | N4 | sing | 1.31Å | 1.35Å | Aromatic |
| C20 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | C2 | sing | 1.48Å | 1.49Å | |
| C2 | C3 | doub | 1.42Å | 1.42Å | Aromatic |
| N4 | C6 | doub | 1.34Å | 1.39Å | Aromatic |
| C3 | C6 | sing | 1.42Å | 1.45Å | Aromatic |
| C3 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | C12 | doub | 1.36Å | 1.39Å | Aromatic |
| C11 | C14 | doub | 1.36Å | 1.34Å | Aromatic |
| C12 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | CL1 | sing | 1.74Å | 1.68Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| O13 | H6 | sing | 0.97Å | 0.95Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C7 | O13 | 119.1° | 120.0° |
| O10 | C7 | C1 | 126.9° | 120.0° |
| O13 | C7 | C1 | 113.7° | 120.0° |
| C7 | O13 | H6 | 109.5° | 117.0° |
| C7 | C1 | C5 | 121.1° | 120.4° |
| C7 | C1 | C2 | 120.6° | 120.4° |
| C16 | C5 | C1 | 115.8° | 119.2° |
| C16 | C5 | N4 | 122.9° | 119.2° |
| C5 | C16 | H8 | 109.5° | 109.5° |
| C5 | C16 | H9 | 109.5° | 109.5° |
| C5 | C16 | H10 | 109.5° | 109.4° |
| C21 | C19 | C18 | 120.6° | 120.1° |
| C19 | C21 | C20 | 119.6° | 120.3° |
| C19 | C21 | H4 | 120.2° | 119.8° |
| C21 | C19 | H12 | 119.7° | 119.9° |
| C19 | C18 | C9 | 121.1° | 119.8° |
| C19 | C18 | H11 | 119.4° | 120.1° |
| C18 | C19 | H12 | 119.7° | 119.9° |
| C5 | C1 | C2 | 118.2° | 119.3° |
| C1 | C5 | N4 | 121.3° | 121.6° |
| C1 | C2 | C9 | 120.5° | 121.2° |
| C1 | C2 | C3 | 120.9° | 117.7° |
| C21 | C20 | C17 | 119.7° | 120.2° |
| C21 | C20 | H3 | 120.1° | 119.9° |
| C20 | C21 | H4 | 120.2° | 119.8° |
| C18 | C9 | C17 | 115.8° | 119.7° |
| C18 | C9 | C2 | 124.2° | 120.1° |
| C9 | C18 | H11 | 119.4° | 120.1° |
| C5 | N4 | C6 | 122.1° | 122.1° |
| C20 | C17 | C9 | 122.9° | 119.8° |
| C20 | C17 | H2 | 118.6° | 120.1° |
| C17 | C20 | H3 | 120.1° | 119.9° |
| C17 | C9 | C2 | 120.0° | 120.1° |
| C9 | C17 | H2 | 118.6° | 120.1° |
| C9 | C2 | C3 | 118.6° | 121.1° |
| C2 | C3 | C6 | 119.5° | 119.0° |
| C2 | C3 | C8 | 124.8° | 121.2° |
| N4 | C6 | C3 | 118.0° | 120.3° |
| N4 | C6 | C11 | 122.1° | 120.8° |
| C6 | C3 | C8 | 115.6° | 119.8° |
| C3 | C6 | C11 | 119.9° | 119.0° |
| C3 | C8 | C12 | 122.1° | 119.6° |
| C3 | C8 | H1 | 118.9° | 120.2° |
| C6 | C11 | C14 | 123.5° | 119.8° |
| C6 | C11 | H5 | 118.2° | 120.1° |
| C8 | C12 | C14 | 121.3° | 120.8° |
| C8 | C12 | CL1 | 121.0° | 119.6° |
| C12 | C8 | H1 | 119.0° | 120.2° |
| C11 | C14 | C12 | 117.5° | 121.0° |
| C14 | C11 | H5 | 118.3° | 120.1° |
| C11 | C14 | H7 | 121.2° | 119.5° |
| C14 | C12 | CL1 | 117.7° | 119.7° |
| C12 | C14 | H7 | 121.2° | 119.5° |
| H8 | C16 | H9 | 109.4° | 109.5° |
| H8 | C16 | H10 | 109.5° | 109.4° |
| H9 | C16 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C7 | O13 | C1 | 175.1° | 180.0° |
| O10 | C7 | C1 | C5 | 79.6° | 90.0° |
| O10 | C7 | C1 | C2 | 96.9° | 90.0° |
| O10 | C7 | O13 | H6 | 0.0° | 0.1° |
| O13 | C7 | C1 | C5 | 105.8° | 90.0° |
| O13 | C7 | C1 | C2 | 77.7° | 90.0° |
| C7 | C1 | C5 | C16 | 2.2° | 0.2° |
| C7 | C1 | C5 | C2 | 176.7° | 179.9° |
| C7 | C1 | C5 | N4 | 178.5° | 180.0° |
| C7 | C1 | C2 | C9 | 2.2° | 0.1° |
| C7 | C1 | C2 | C3 | 178.1° | 180.0° |
| C1 | C7 | O13 | H6 | 175.0° | 180.0° |
| C16 | C5 | C1 | N4 | 179.2° | 179.8° |
| C16 | C5 | C1 | C2 | 178.9° | 179.7° |
| C16 | C5 | N4 | C6 | 179.5° | 179.7° |
| C5 | C16 | H8 | H9 | 120.0° | 120.1° |
| C5 | C16 | H8 | H10 | 120.0° | 119.9° |
| C5 | C16 | H9 | H10 | 120.0° | 120.0° |
| C21 | C19 | C18 | H12 | 180.0° | 179.8° |
| C19 | C21 | C20 | H4 | 180.0° | 180.0° |
| C21 | C19 | C18 | C9 | 1.8° | 0.2° |
| C19 | C21 | C20 | C17 | 3.8° | 0.0° |
| C19 | C21 | C20 | H3 | 176.2° | 180.0° |
| C21 | C19 | C18 | H11 | 178.2° | 179.7° |
| C18 | C19 | C21 | C20 | 0.5° | 0.2° |
| C19 | C18 | C9 | H11 | 180.0° | 180.0° |
| C19 | C18 | C9 | C17 | 0.8° | 0.0° |
| C19 | C18 | C9 | C2 | 179.0° | 180.0° |
| C18 | C19 | C21 | H4 | 179.4° | 179.8° |
| C5 | C1 | C2 | C9 | 178.9° | 180.0° |
| C5 | C1 | C2 | C3 | 1.5° | 0.1° |
| C1 | C5 | N4 | C6 | 1.3° | 0.0° |
| C1 | C5 | C16 | H8 | 179.2° | 89.8° |
| C1 | C5 | C16 | H9 | 59.2° | 30.3° |
| C1 | C5 | C16 | H10 | 60.8° | 150.3° |
| C1 | C2 | C9 | C18 | 75.0° | 114.9° |
| C2 | C1 | C5 | N4 | 1.9° | 0.0° |
| C1 | C2 | C9 | C17 | 104.8° | 65.0° |
| C1 | C2 | C9 | C3 | 179.6° | 179.9° |
| C1 | C2 | C3 | C6 | 0.5° | 0.1° |
| C1 | C2 | C3 | C8 | 179.8° | 180.0° |
| C21 | C20 | C17 | H3 | 180.0° | 179.9° |
| C21 | C20 | C17 | C9 | 5.0° | 0.3° |
| C21 | C20 | C17 | H2 | 175.0° | 180.0° |
| C20 | C21 | C19 | H12 | 179.4° | 180.0° |
| C18 | C9 | C17 | C20 | 2.6° | 0.3° |
| C18 | C9 | C17 | C2 | 179.8° | 179.9° |
| C18 | C9 | C2 | C3 | 105.4° | 65.0° |
| C18 | C9 | C17 | H2 | 177.4° | 180.0° |
| C9 | C18 | C19 | H12 | 178.2° | 180.0° |
| C5 | N4 | C6 | C3 | 0.3° | 0.0° |
| C5 | N4 | C6 | C11 | 179.7° | 180.0° |
| N4 | C5 | C16 | H8 | 0.0° | 89.9° |
| N4 | C5 | C16 | H9 | 120.0° | 150.0° |
| N4 | C5 | C16 | H10 | 120.0° | 30.0° |
| C20 | C17 | C9 | H2 | 180.0° | 179.7° |
| C20 | C17 | C9 | C2 | 177.6° | 179.8° |
| C17 | C20 | C21 | H4 | 176.1° | 180.0° |
| C17 | C9 | C2 | C3 | 74.8° | 115.1° |
| C9 | C17 | C20 | H3 | 175.0° | 179.8° |
| C17 | C9 | C18 | H11 | 179.2° | 180.0° |
| C9 | C2 | C3 | C6 | 179.9° | 180.0° |
| C9 | C2 | C3 | C8 | 0.2° | 0.0° |
| C2 | C9 | C17 | H2 | 2.4° | 0.1° |
| C2 | C9 | C18 | H11 | 1.0° | 0.0° |
| C2 | C3 | C6 | N4 | 0.1° | 0.1° |
| C2 | C3 | C6 | C8 | 179.7° | 179.9° |
| C2 | C3 | C6 | C11 | 179.9° | 180.0° |
| C2 | C3 | C8 | C12 | 179.0° | 180.0° |
| C2 | C3 | C8 | H1 | 1.0° | 0.1° |
| N4 | C6 | C3 | C11 | 180.0° | 179.9° |
| N4 | C6 | C3 | C8 | 179.6° | 180.0° |
| N4 | C6 | C11 | C14 | 179.9° | 180.0° |
| N4 | C6 | C11 | H5 | 0.1° | 0.1° |
| C6 | C3 | C8 | C12 | 1.3° | 0.1° |
| C3 | C6 | C11 | C14 | 0.2° | 0.1° |
| C6 | C3 | C8 | H1 | 178.7° | 180.0° |
| C3 | C6 | C11 | H5 | 179.8° | 180.0° |
| C8 | C3 | C6 | C11 | 0.4° | 0.1° |
| C3 | C8 | C12 | H1 | 180.0° | 179.9° |
| C3 | C8 | C12 | C14 | 1.9° | 0.1° |
| C3 | C8 | C12 | CL1 | 177.8° | 180.0° |
| C6 | C11 | C14 | H5 | 180.0° | 179.9° |
| C6 | C11 | C14 | C12 | 0.7° | 0.1° |
| C6 | C11 | C14 | H7 | 179.3° | 180.0° |
| C8 | C12 | C14 | C11 | 1.5° | 0.1° |
| C8 | C12 | C14 | CL1 | 179.7° | 179.9° |
| C8 | C12 | C14 | H7 | 178.5° | 180.0° |
| C11 | C14 | C12 | H7 | 180.0° | 179.9° |
| C11 | C14 | C12 | CL1 | 178.2° | 179.9° |
| C14 | C12 | C8 | H1 | 178.1° | 180.0° |
| C12 | C14 | C11 | H5 | 179.3° | 180.0° |
| CL1 | C12 | C8 | H1 | 2.2° | 0.0° |
| CL1 | C12 | C14 | H7 | 1.8° | 0.1° |
| H2 | C17 | C20 | H3 | 5.0° | 0.1° |
| H3 | C20 | C21 | H4 | 3.8° | 0.0° |
| H4 | C21 | C19 | H12 | 0.6° | 0.0° |
| H5 | C11 | C14 | H7 | 0.7° | 0.1° |
| H8 | C16 | H9 | H10 | 120.0° | 120.0° |
| H11 | C18 | C19 | H12 | 1.8° | 0.1° |
