0L9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | O13 | sing | 1.43Å | 1.42Å | |
| C16 | C7 | sing | 1.51Å | 1.51Å | |
| O13 | C11 | sing | 1.43Å | 1.44Å | |
| N | C7 | doub | 1.31Å | 1.37Å | Aromatic |
| N | C4 | sing | 1.34Å | 1.37Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.43Å | Aromatic |
| C3 | C2 | sing | 1.36Å | 1.42Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C11 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C9 | sing | 1.42Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.36Å | 1.42Å | Aromatic |
| C1 | BR | sing | 1.89Å | 1.92Å | |
| C18 | C19 | sing | 1.39Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.56Å | |
| C9 | C10 | sing | 1.48Å | 1.49Å | |
| C10 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | CL1 | sing | 1.74Å | 1.80Å | |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | O2 | doub | 1.21Å | 1.27Å | |
| C12 | O1 | sing | 1.34Å | 1.25Å | |
| C21 | C20 | sing | 1.38Å | 1.42Å | Aromatic |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | O13 | C11 | 110.9° | 114.0° |
| O13 | C14 | H6 | 109.5° | 109.4° |
| O13 | C14 | H7 | 109.5° | 109.5° |
| O13 | C14 | H8 | 109.5° | 109.5° |
| C16 | C7 | N | 117.6° | 119.1° |
| C16 | C7 | C8 | 122.0° | 119.0° |
| C7 | C16 | H13 | 109.5° | 109.5° |
| C7 | C16 | H14 | 109.5° | 109.5° |
| C7 | C16 | H15 | 109.5° | 109.4° |
| O13 | C11 | C8 | 113.2° | 109.5° |
| O13 | C11 | C12 | 115.1° | 109.5° |
| O13 | C11 | H5 | 105.8° | 109.5° |
| C7 | N | C4 | 122.7° | 121.8° |
| N | C7 | C8 | 120.4° | 121.9° |
| N | C4 | C3 | 122.1° | 121.0° |
| N | C4 | C5 | 118.1° | 119.9° |
| C4 | C3 | C2 | 120.8° | 119.8° |
| C3 | C4 | C5 | 119.8° | 119.1° |
| C4 | C3 | H12 | 119.6° | 120.1° |
| C3 | C2 | C1 | 119.1° | 121.0° |
| C3 | C2 | H11 | 120.4° | 119.4° |
| C2 | C3 | H12 | 119.6° | 120.1° |
| C7 | C8 | C11 | 123.9° | 120.2° |
| C7 | C8 | C9 | 118.1° | 119.6° |
| C4 | C5 | C9 | 119.8° | 118.9° |
| C4 | C5 | C6 | 118.9° | 119.7° |
| C2 | C1 | C6 | 118.9° | 120.8° |
| C2 | C1 | BR | 123.4° | 119.6° |
| C1 | C2 | H11 | 120.4° | 119.5° |
| C18 | C17 | C10 | 122.1° | 119.9° |
| C17 | C18 | C19 | 119.8° | 120.1° |
| C17 | C18 | H3 | 120.1° | 120.0° |
| C18 | C17 | H4 | 119.0° | 120.0° |
| C17 | C10 | C9 | 113.4° | 120.1° |
| C17 | C10 | C21 | 118.4° | 119.7° |
| C10 | C17 | H4 | 118.9° | 120.1° |
| C11 | C8 | C9 | 118.0° | 120.1° |
| C8 | C11 | C12 | 112.2° | 109.4° |
| C8 | C11 | H5 | 104.9° | 109.5° |
| C8 | C9 | C5 | 120.9° | 117.8° |
| C8 | C9 | C10 | 118.6° | 121.1° |
| C9 | C5 | C6 | 121.3° | 121.4° |
| C5 | C9 | C10 | 120.2° | 121.1° |
| C5 | C6 | C1 | 122.6° | 119.6° |
| C5 | C6 | H10 | 118.7° | 120.2° |
| C6 | C1 | BR | 117.7° | 119.6° |
| C1 | C6 | H10 | 118.7° | 120.1° |
| C18 | C19 | CL1 | 119.5° | 119.9° |
| C18 | C19 | C20 | 118.6° | 120.2° |
| C19 | C18 | H3 | 120.1° | 119.9° |
| C11 | C12 | O2 | 123.6° | 120.0° |
| C11 | C12 | O1 | 119.0° | 120.0° |
| C12 | C11 | H5 | 104.5° | 109.5° |
| C9 | C10 | C21 | 128.2° | 120.1° |
| C10 | C21 | C20 | 118.9° | 119.9° |
| C10 | C21 | H2 | 120.5° | 120.1° |
| CL1 | C19 | C20 | 121.9° | 119.9° |
| C19 | C20 | C21 | 122.1° | 120.1° |
| C19 | C20 | H1 | 118.9° | 119.9° |
| O2 | C12 | O1 | 117.3° | 120.0° |
| C12 | O1 | H9 | 109.5° | 117.0° |
| C21 | C20 | H1 | 118.9° | 120.0° |
| C20 | C21 | H2 | 120.6° | 120.0° |
| H6 | C14 | H7 | 109.5° | 109.5° |
| H6 | C14 | H8 | 109.5° | 109.4° |
| H7 | C14 | H8 | 109.5° | 109.5° |
| H13 | C16 | H14 | 109.4° | 109.4° |
| H13 | C16 | H15 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | O13 | C11 | C8 | 97.6° | 150.0° |
| C14 | O13 | C11 | C12 | 131.5° | 90.1° |
| C14 | O13 | C11 | H5 | 16.7° | 29.9° |
| O13 | C14 | H6 | H7 | 120.0° | 120.0° |
| O13 | C14 | H6 | H8 | 120.0° | 120.0° |
| O13 | C14 | H7 | H8 | 120.0° | 120.1° |
| C16 | C7 | N | C8 | 179.6° | 179.7° |
| C16 | C7 | N | C4 | 179.3° | 179.9° |
| C16 | C7 | C8 | C11 | 0.8° | 0.4° |
| C16 | C7 | C8 | C9 | 178.8° | 179.7° |
| C7 | C16 | H13 | H14 | 120.0° | 120.1° |
| C7 | C16 | H13 | H15 | 120.0° | 120.0° |
| C7 | C16 | H14 | H15 | 120.0° | 120.0° |
| O13 | C11 | C8 | C7 | 52.5° | 45.0° |
| O13 | C11 | C8 | C12 | 132.3° | 120.0° |
| O13 | C11 | C8 | H5 | 114.9° | 120.1° |
| O13 | C11 | C8 | C9 | 129.4° | 135.1° |
| O13 | C11 | C12 | H5 | 115.6° | 120.1° |
| O13 | C11 | C12 | O2 | 11.0° | 5.0° |
| O13 | C11 | C12 | O1 | 172.0° | 175.0° |
| C11 | O13 | C14 | H6 | 180.0° | 180.0° |
| C11 | O13 | C14 | H7 | 60.0° | 60.0° |
| C11 | O13 | C14 | H8 | 60.0° | 60.1° |
| C7 | N | C4 | C3 | 179.5° | 179.7° |
| C7 | N | C4 | C5 | 0.9° | 0.2° |
| N | C7 | C8 | C11 | 178.8° | 180.0° |
| N | C7 | C8 | C9 | 0.8° | 0.0° |
| N | C7 | C16 | H13 | 0.0° | 90.0° |
| N | C7 | C16 | H14 | 120.0° | 150.0° |
| N | C7 | C16 | H15 | 120.0° | 30.0° |
| N | C4 | C3 | C5 | 178.5° | 180.0° |
| N | C4 | C3 | C2 | 179.5° | 180.0° |
| C4 | N | C7 | C8 | 0.4° | 0.3° |
| N | C4 | C5 | C9 | 1.9° | 0.0° |
| N | C4 | C5 | C6 | 179.9° | 180.0° |
| N | C4 | C3 | H12 | 0.4° | 0.0° |
| C4 | C3 | C2 | H12 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C3 | C4 | C5 | C9 | 179.5° | 180.0° |
| C3 | C4 | C5 | C6 | 1.5° | 0.0° |
| C4 | C3 | C2 | H11 | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 1.0° | 0.0° |
| C3 | C2 | C1 | H11 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.7° | 0.0° |
| C3 | C2 | C1 | BR | 178.4° | 180.0° |
| C7 | C8 | C11 | C9 | 178.1° | 179.9° |
| C7 | C8 | C9 | C5 | 1.8° | 0.2° |
| C7 | C8 | C11 | C12 | 79.8° | 75.0° |
| C7 | C8 | C9 | C10 | 176.9° | 180.0° |
| C7 | C8 | C11 | H5 | 167.4° | 165.1° |
| C8 | C7 | C16 | H13 | 179.6° | 89.7° |
| C8 | C7 | C16 | H14 | 60.4° | 30.3° |
| C8 | C7 | C16 | H15 | 59.6° | 150.3° |
| C4 | C5 | C9 | C8 | 2.4° | 0.2° |
| C4 | C5 | C9 | C6 | 177.9° | 180.0° |
| C4 | C5 | C6 | C1 | 0.9° | 0.0° |
| C4 | C5 | C9 | C10 | 177.4° | 180.0° |
| C4 | C5 | C6 | H10 | 179.1° | 180.0° |
| C5 | C4 | C3 | H12 | 179.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C2 | C1 | C6 | BR | 179.1° | 180.0° |
| C2 | C1 | C6 | H10 | 179.8° | 180.0° |
| C1 | C2 | C3 | H12 | 179.9° | 180.0° |
| C18 | C17 | C10 | H4 | 180.0° | 179.9° |
| C17 | C18 | C19 | H3 | 180.0° | 179.9° |
| C18 | C17 | C10 | C9 | 180.0° | 180.0° |
| C18 | C17 | C10 | C21 | 1.0° | 0.2° |
| C17 | C18 | C19 | CL1 | 178.5° | 180.0° |
| C17 | C18 | C19 | C20 | 0.4° | 0.4° |
| C17 | C10 | C9 | C8 | 100.8° | 114.9° |
| C17 | C10 | C9 | C5 | 74.3° | 65.3° |
| C10 | C17 | C18 | C19 | 1.3° | 0.1° |
| C17 | C10 | C9 | C21 | 178.9° | 179.8° |
| C17 | C10 | C21 | C20 | 0.0° | 0.2° |
| C17 | C10 | C21 | H2 | 180.0° | 179.8° |
| C10 | C17 | C18 | H3 | 178.8° | 180.0° |
| C11 | C8 | C9 | C5 | 180.0° | 179.7° |
| C8 | C11 | C12 | H5 | 113.1° | 120.0° |
| C11 | C8 | C9 | C10 | 5.0° | 0.1° |
| C8 | C11 | C12 | O2 | 142.3° | 115.0° |
| C8 | C11 | C12 | O1 | 40.7° | 65.0° |
| C8 | C9 | C5 | C10 | 175.0° | 179.8° |
| C8 | C9 | C5 | C6 | 179.6° | 179.8° |
| C9 | C8 | C11 | C12 | 98.3° | 105.0° |
| C8 | C9 | C10 | C21 | 78.1° | 65.3° |
| C9 | C8 | C11 | H5 | 14.6° | 15.0° |
| C9 | C5 | C6 | C1 | 178.9° | 180.0° |
| C5 | C9 | C10 | C21 | 106.8° | 114.5° |
| C9 | C5 | C6 | H10 | 1.2° | 0.0° |
| C5 | C6 | C1 | H10 | 180.0° | 179.9° |
| C5 | C6 | C1 | BR | 178.9° | 180.0° |
| C6 | C5 | C9 | C10 | 4.7° | 0.0° |
| C6 | C1 | C2 | H11 | 179.2° | 180.0° |
| BR | C1 | C6 | H10 | 1.1° | 0.0° |
| BR | C1 | C2 | H11 | 1.7° | 0.0° |
| C18 | C19 | CL1 | C20 | 178.9° | 179.6° |
| C18 | C19 | C20 | C21 | 0.6° | 0.4° |
| C18 | C19 | C20 | H1 | 179.4° | 179.7° |
| C19 | C18 | C17 | H4 | 178.8° | 180.0° |
| C11 | C12 | O2 | O1 | 177.0° | 180.0° |
| C11 | C12 | O1 | H9 | 177.2° | 180.0° |
| C9 | C10 | C21 | C20 | 178.8° | 180.0° |
| C9 | C10 | C21 | H2 | 1.2° | 0.1° |
| C9 | C10 | C17 | H4 | 0.0° | 0.1° |
| C10 | C21 | C20 | C19 | 0.8° | 0.1° |
| C10 | C21 | C20 | H2 | 180.0° | 180.0° |
| C10 | C21 | C20 | H1 | 179.1° | 180.0° |
| C21 | C10 | C17 | H4 | 179.0° | 179.7° |
| CL1 | C19 | C20 | C21 | 179.5° | 180.0° |
| CL1 | C19 | C20 | H1 | 0.4° | 0.1° |
| CL1 | C19 | C18 | H3 | 1.4° | 0.0° |
| C19 | C20 | C21 | H1 | 180.0° | 179.9° |
| C19 | C20 | C21 | H2 | 179.2° | 179.9° |
| C20 | C19 | C18 | H3 | 179.6° | 179.7° |
| O2 | C12 | C11 | H5 | 104.5° | 125.0° |
| O2 | C12 | O1 | H9 | 0.0° | 0.0° |
| O1 | C12 | C11 | H5 | 72.4° | 54.9° |
| H1 | C20 | C21 | H2 | 0.8° | 0.0° |
| H3 | C18 | C17 | H4 | 1.2° | 0.0° |
| H6 | C14 | H7 | H8 | 120.0° | 119.9° |
| H11 | C2 | C3 | H12 | 0.1° | 0.0° |
| H13 | C16 | H14 | H15 | 120.0° | 120.0° |
