LK9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C6 | sing | 1.36Å | 1.36Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.36Å | 1.36Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.43Å | Aromatic |
| C9 | C10 | sing | 1.47Å | 1.42Å | Aromatic |
| C3 | C2 | doub | 1.35Å | 1.36Å | Aromatic |
| C10 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| C10 | C1 | sing | 1.41Å | 1.43Å | Aromatic |
| N2 | C11 | sing | 1.32Å | 1.31Å | Aromatic |
| C2 | C1 | sing | 1.41Å | 1.41Å | Aromatic |
| C1 | N1 | doub | 1.34Å | 1.36Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C11 | C | doub | 1.40Å | 1.45Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C | sing | 1.32Å | 1.33Å | Aromatic |
| C | N | sing | 1.39Å | 1.34Å | |
| C13 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| O | H5 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C6 | C7 | 120.3° | 119.7° |
| O | C6 | C5 | 119.1° | 119.7° |
| C6 | O | H5 | 109.5° | 114.0° |
| C7 | C6 | C5 | 120.6° | 120.6° |
| C6 | C7 | C8 | 120.3° | 120.7° |
| C6 | C7 | H6 | 119.9° | 119.7° |
| C6 | C5 | C4 | 120.0° | 119.6° |
| C6 | C5 | H4 | 120.0° | 120.2° |
| C7 | C8 | C9 | 121.6° | 119.9° |
| C8 | C7 | H6 | 119.9° | 119.6° |
| C7 | C8 | H7 | 119.2° | 120.1° |
| C5 | C4 | C9 | 119.9° | 119.2° |
| C5 | C4 | C3 | 121.0° | 121.0° |
| C4 | C5 | H4 | 120.0° | 120.2° |
| C8 | C9 | C4 | 117.7° | 119.9° |
| C8 | C9 | C10 | 122.4° | 121.4° |
| C9 | C8 | H7 | 119.2° | 120.0° |
| C9 | C4 | C3 | 119.0° | 119.8° |
| C4 | C9 | C10 | 119.8° | 118.7° |
| C4 | C3 | C2 | 121.2° | 121.4° |
| C4 | C3 | H3 | 119.4° | 119.3° |
| C9 | C10 | N2 | 119.5° | 121.2° |
| C9 | C10 | C1 | 119.4° | 118.7° |
| C3 | C2 | C1 | 121.0° | 121.5° |
| C3 | C2 | H2 | 119.5° | 119.3° |
| C2 | C3 | H3 | 119.4° | 119.3° |
| N2 | C10 | C1 | 121.1° | 120.1° |
| C10 | N2 | C11 | 118.0° | 119.9° |
| C10 | C1 | C2 | 119.5° | 119.8° |
| C10 | C1 | N1 | 120.8° | 119.5° |
| N2 | C11 | C12 | 114.9° | 119.8° |
| N2 | C11 | C | 122.0° | 120.4° |
| C2 | C1 | N1 | 119.6° | 120.7° |
| C1 | C2 | H2 | 119.5° | 119.3° |
| C1 | N1 | C | 117.4° | 119.7° |
| C12 | C11 | C | 123.0° | 119.8° |
| C11 | C12 | C13 | 110.6° | 109.5° |
| C11 | C12 | H9 | 109.2° | 109.5° |
| C11 | C12 | H8 | 109.2° | 109.5° |
| C11 | C | N1 | 120.6° | 120.5° |
| C11 | C | N | 121.4° | 119.7° |
| C12 | C13 | C14 | 120.7° | 120.0° |
| C12 | C13 | C18 | 120.8° | 120.0° |
| C13 | C12 | H9 | 109.2° | 109.5° |
| C13 | C12 | H8 | 109.2° | 109.5° |
| C13 | C14 | C15 | 120.7° | 120.0° |
| C14 | C13 | C18 | 118.5° | 120.0° |
| C13 | C14 | H10 | 119.6° | 120.0° |
| C14 | C15 | C16 | 120.3° | 120.1° |
| C15 | C14 | H10 | 119.7° | 120.0° |
| C14 | C15 | H11 | 119.8° | 120.0° |
| N1 | C | N | 118.1° | 119.8° |
| C | N | H1 | 109.5° | 120.0° |
| C | N | H | 109.5° | 120.0° |
| C13 | C18 | C17 | 120.6° | 120.0° |
| C13 | C18 | H14 | 119.7° | 120.0° |
| C15 | C16 | C17 | 119.7° | 120.0° |
| C16 | C15 | H11 | 119.9° | 120.0° |
| C15 | C16 | H12 | 120.2° | 120.1° |
| C18 | C17 | C16 | 120.2° | 120.0° |
| C18 | C17 | H13 | 119.9° | 120.0° |
| C17 | C18 | H14 | 119.7° | 120.0° |
| C17 | C16 | H12 | 120.2° | 120.0° |
| C16 | C17 | H13 | 119.9° | 120.0° |
| H9 | C12 | H8 | 109.5° | 109.4° |
| H1 | N | H | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C6 | C7 | C5 | 179.8° | 180.0° |
| O | C6 | C7 | C8 | 179.4° | 179.9° |
| O | C6 | C5 | C4 | 179.7° | 180.0° |
| O | C6 | C5 | H4 | 0.2° | 0.0° |
| O | C6 | C7 | H6 | 0.6° | 0.0° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.5° | 0.0° |
| C6 | C7 | C8 | C9 | 0.8° | 0.1° |
| C7 | C6 | C5 | H4 | 179.6° | 180.0° |
| C6 | C7 | C8 | H7 | 179.2° | 180.0° |
| C7 | C6 | O | H5 | 180.0° | 90.0° |
| C5 | C6 | C7 | C8 | 0.4° | 0.1° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | C9 | 0.9° | 0.0° |
| C6 | C5 | C4 | C3 | 177.5° | 179.9° |
| C5 | C6 | C7 | H6 | 179.6° | 180.0° |
| C5 | C6 | O | H5 | 0.2° | 90.0° |
| C7 | C8 | C9 | H7 | 180.0° | 179.9° |
| C7 | C8 | C9 | C4 | 0.4° | 0.1° |
| C7 | C8 | C9 | C10 | 177.3° | 180.0° |
| C5 | C4 | C9 | C8 | 0.5° | 0.0° |
| C5 | C4 | C9 | C3 | 178.4° | 179.9° |
| C5 | C4 | C9 | C10 | 178.3° | 180.0° |
| C5 | C4 | C3 | C2 | 178.1° | 180.0° |
| C5 | C4 | C3 | H3 | 1.9° | 0.1° |
| C8 | C9 | C4 | C10 | 177.8° | 180.0° |
| C8 | C9 | C4 | C3 | 178.0° | 179.9° |
| C8 | C9 | C10 | N2 | 2.3° | 0.1° |
| C8 | C9 | C10 | C1 | 177.9° | 179.9° |
| C9 | C8 | C7 | H6 | 179.2° | 179.9° |
| C9 | C4 | C3 | C2 | 0.3° | 0.1° |
| C4 | C9 | C10 | N2 | 180.0° | 179.9° |
| C4 | C9 | C10 | C1 | 0.2° | 0.0° |
| C9 | C4 | C5 | H4 | 179.1° | 180.0° |
| C4 | C9 | C8 | H7 | 179.6° | 180.0° |
| C9 | C4 | C3 | H3 | 179.7° | 180.0° |
| C3 | C4 | C9 | C10 | 0.2° | 0.1° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.5° | 0.0° |
| C4 | C3 | C2 | H2 | 179.5° | 180.0° |
| C3 | C4 | C5 | H4 | 2.5° | 0.1° |
| C9 | C10 | N2 | C1 | 179.8° | 180.0° |
| C9 | C10 | N2 | C11 | 179.2° | 180.0° |
| C9 | C10 | C1 | C2 | 0.4° | 0.0° |
| C9 | C10 | C1 | N1 | 178.9° | 180.0° |
| C10 | C9 | C8 | H7 | 2.6° | 0.1° |
| C3 | C2 | C1 | C10 | 0.5° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | N1 | 178.8° | 180.0° |
| N2 | C10 | C1 | C2 | 179.8° | 180.0° |
| N2 | C10 | C1 | N1 | 0.9° | 0.0° |
| C10 | N2 | C11 | C12 | 179.1° | 180.0° |
| C10 | N2 | C11 | C | 0.0° | 0.0° |
| C1 | C10 | N2 | C11 | 0.6° | 0.0° |
| C10 | C1 | C2 | N1 | 179.3° | 180.0° |
| C10 | C1 | N1 | C | 0.4° | 0.0° |
| C10 | C1 | C2 | H2 | 179.5° | 180.0° |
| N2 | C11 | C12 | C | 179.1° | 180.0° |
| N2 | C11 | C12 | C13 | 127.5° | 90.0° |
| N2 | C11 | C | N1 | 0.5° | 0.0° |
| N2 | C11 | C | N | 179.9° | 180.0° |
| N2 | C11 | C12 | H9 | 112.3° | 30.0° |
| N2 | C11 | C12 | H8 | 7.4° | 150.0° |
| C2 | C1 | N1 | C | 179.7° | 180.0° |
| C1 | C2 | C3 | H3 | 179.5° | 179.9° |
| C1 | N1 | C | C11 | 0.3° | 0.1° |
| C1 | N1 | C | N | 179.7° | 180.0° |
| N1 | C1 | C2 | H2 | 1.2° | 0.0° |
| C11 | C12 | C13 | H9 | 120.2° | 120.0° |
| C11 | C12 | C13 | H8 | 120.2° | 120.0° |
| C11 | C12 | C13 | C14 | 61.1° | 90.0° |
| C12 | C11 | C | N1 | 178.5° | 179.9° |
| C12 | C11 | C | N | 0.8° | 0.0° |
| C11 | C12 | C13 | C18 | 117.6° | 90.0° |
| C11 | C12 | H9 | H8 | 119.5° | 120.0° |
| C | C11 | C12 | C13 | 53.3° | 90.0° |
| C11 | C | N1 | N | 179.4° | 179.9° |
| C | C11 | C12 | H9 | 66.8° | 150.0° |
| C | C11 | C12 | H8 | 173.5° | 30.0° |
| C11 | C | N | H1 | 179.3° | 180.0° |
| C11 | C | N | H | 59.3° | 0.0° |
| C12 | C13 | C14 | C18 | 178.7° | 180.0° |
| C12 | C13 | C14 | C15 | 178.6° | 180.0° |
| C12 | C13 | C18 | C17 | 178.7° | 180.0° |
| C13 | C12 | H9 | H8 | 119.5° | 120.0° |
| C12 | C13 | C14 | H10 | 1.5° | 0.3° |
| C12 | C13 | C18 | H14 | 1.3° | 0.1° |
| C13 | C14 | C15 | H10 | 180.0° | 179.7° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C14 | C13 | C18 | C17 | 0.0° | 0.0° |
| C14 | C13 | C12 | H9 | 178.7° | 30.0° |
| C14 | C13 | C12 | H8 | 59.1° | 150.0° |
| C13 | C14 | C15 | H11 | 180.0° | 180.0° |
| C14 | C13 | C18 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | C18 | 0.1° | 0.0° |
| C14 | C15 | C16 | H11 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.1° |
| C14 | C15 | C16 | H12 | 179.6° | 179.9° |
| N1 | C | N | H1 | 0.0° | 0.1° |
| N1 | C | N | H | 120.0° | 180.0° |
| C | N | H1 | H | 120.0° | 180.0° |
| C13 | C18 | C17 | H14 | 180.0° | 179.9° |
| C13 | C18 | C17 | C16 | 0.3° | 0.1° |
| C18 | C13 | C12 | H9 | 2.6° | 150.0° |
| C18 | C13 | C12 | H8 | 122.2° | 30.0° |
| C18 | C13 | C14 | H10 | 179.8° | 179.7° |
| C13 | C18 | C17 | H13 | 179.7° | 179.9° |
| C15 | C16 | C17 | C18 | 0.5° | 0.1° |
| C15 | C16 | C17 | H12 | 180.0° | 180.0° |
| C16 | C15 | C14 | H10 | 180.0° | 179.7° |
| C15 | C16 | C17 | H13 | 179.5° | 179.9° |
| C18 | C17 | C16 | H13 | 180.0° | 179.8° |
| C18 | C17 | C16 | H12 | 179.5° | 179.9° |
| C17 | C16 | C15 | H11 | 179.7° | 180.0° |
| C16 | C17 | C18 | H14 | 179.7° | 180.0° |
| H2 | C2 | C3 | H3 | 0.5° | 0.1° |
| H6 | C7 | C8 | H7 | 0.8° | 0.1° |
| H10 | C14 | C15 | H11 | 0.0° | 0.3° |
| H11 | C15 | C16 | H12 | 0.3° | 0.0° |
| H12 | C16 | C17 | H13 | 0.5° | 0.1° |
| H13 | C17 | C18 | H14 | 0.3° | 0.2° |
