KM1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | CL20 | sing | 1.74Å | 1.79Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.45Å | |
| C7 | O8 | sing | 1.43Å | 1.44Å | |
| O8 | C9 | sing | 1.36Å | 1.35Å | |
| C9 | C10 | doub | 1.37Å | 1.38Å | Aromatic |
| C9 | C14 | sing | 1.41Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.37Å | Aromatic |
| C12 | CL19 | sing | 1.74Å | 1.77Å | |
| C13 | C14 | doub | 1.42Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.41Å | 1.40Å | Aromatic |
| C14 | N15 | sing | 1.34Å | 1.36Å | Aromatic |
| N15 | C16 | doub | 1.31Å | 1.35Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.37Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.5° | 120.1° |
| C1 | C2 | C3 | 120.1° | 120.0° |
| C2 | C1 | H1 | 120.8° | 119.9° |
| C1 | C2 | H2 | 119.9° | 120.0° |
| C1 | C6 | C5 | 122.5° | 120.0° |
| C1 | C6 | C7 | 116.7° | 120.0° |
| C6 | C1 | H1 | 120.7° | 120.0° |
| C2 | C3 | C4 | 120.9° | 120.0° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | H3 | 119.6° | 120.0° |
| C3 | C4 | C5 | 119.6° | 119.9° |
| C3 | C4 | CL20 | 118.0° | 120.0° |
| C4 | C3 | H3 | 119.5° | 120.0° |
| C5 | C4 | CL20 | 122.4° | 120.1° |
| C4 | C5 | C6 | 118.4° | 120.0° |
| C4 | C5 | H5 | 120.8° | 120.0° |
| C5 | C6 | C7 | 120.8° | 120.0° |
| C6 | C5 | H5 | 120.8° | 120.0° |
| C6 | C7 | O8 | 116.2° | 109.5° |
| C6 | C7 | H7 | 107.3° | 109.5° |
| C6 | C7 | H7A | 107.3° | 109.5° |
| C7 | O8 | C9 | 117.1° | 117.0° |
| O8 | C7 | H7 | 107.3° | 109.4° |
| O8 | C7 | H7A | 107.3° | 109.4° |
| O8 | C9 | C10 | 118.1° | 120.2° |
| O8 | C9 | C14 | 120.5° | 120.2° |
| C10 | C9 | C14 | 121.4° | 119.6° |
| C9 | C10 | C11 | 118.5° | 121.0° |
| C9 | C10 | H10 | 120.7° | 119.4° |
| C9 | C14 | C13 | 119.4° | 119.1° |
| C9 | C14 | N15 | 121.2° | 121.0° |
| C10 | C11 | C12 | 120.3° | 121.0° |
| C11 | C10 | H10 | 120.7° | 119.5° |
| C10 | C11 | H11 | 119.8° | 119.6° |
| C11 | C12 | C13 | 121.4° | 119.7° |
| C11 | C12 | CL19 | 120.6° | 120.2° |
| C12 | C11 | H11 | 119.8° | 119.5° |
| C13 | C12 | CL19 | 118.0° | 120.1° |
| C12 | C13 | C14 | 118.9° | 119.6° |
| C12 | C13 | C18 | 119.9° | 121.4° |
| C14 | C13 | C18 | 121.2° | 118.9° |
| C13 | C14 | N15 | 119.4° | 119.9° |
| C13 | C18 | C17 | 118.0° | 118.2° |
| C13 | C18 | H18 | 121.0° | 120.9° |
| C14 | N15 | C16 | 120.7° | 121.3° |
| N15 | C16 | C17 | 121.2° | 121.7° |
| N15 | C16 | H16 | 119.4° | 119.1° |
| C16 | C17 | C18 | 119.4° | 119.9° |
| C17 | C16 | H16 | 119.4° | 119.2° |
| C16 | C17 | H17 | 120.3° | 120.0° |
| C18 | C17 | H17 | 120.3° | 120.1° |
| C17 | C18 | H18 | 121.0° | 120.9° |
| H7 | C7 | H7A | 111.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.1° | 0.1° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C2 | C1 | C6 | C7 | 180.0° | 180.0° |
| C1 | C2 | C3 | H3 | 178.9° | 180.0° |
| C6 | C1 | C2 | C3 | 1.1° | 0.0° |
| C1 | C6 | C5 | C4 | 0.4° | 0.0° |
| C1 | C6 | C5 | C7 | 179.7° | 180.0° |
| C1 | C6 | C7 | O8 | 1.0° | 90.0° |
| C6 | C1 | C2 | H2 | 178.9° | 180.0° |
| C1 | C6 | C5 | H5 | 179.6° | 180.0° |
| C1 | C6 | C7 | H7 | 119.0° | 150.0° |
| C1 | C6 | C7 | H7A | 121.0° | 30.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.4° | 0.1° |
| C2 | C3 | C4 | CL20 | 178.8° | 180.0° |
| C3 | C2 | C1 | H1 | 179.0° | 179.7° |
| C3 | C4 | C5 | CL20 | 179.2° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.1° |
| C4 | C3 | C2 | H2 | 178.9° | 180.0° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 179.3° | 180.0° |
| C5 | C4 | C3 | H3 | 179.6° | 180.0° |
| CL20 | C4 | C5 | C6 | 179.6° | 180.0° |
| CL20 | C4 | C3 | H3 | 1.2° | 0.0° |
| CL20 | C4 | C5 | H5 | 0.5° | 0.0° |
| C5 | C6 | C7 | O8 | 178.7° | 90.0° |
| C5 | C6 | C1 | H1 | 179.7° | 179.7° |
| C5 | C6 | C7 | H7 | 61.3° | 30.0° |
| C5 | C6 | C7 | H7A | 58.7° | 150.0° |
| C6 | C7 | O8 | H7 | 120.0° | 120.0° |
| C6 | C7 | O8 | H7A | 120.0° | 120.0° |
| C6 | C7 | O8 | C9 | 168.4° | 180.0° |
| C7 | C6 | C1 | H1 | 0.0° | 0.3° |
| C7 | C6 | C5 | H5 | 0.7° | 0.0° |
| C6 | C7 | H7 | H7A | 117.2° | 120.0° |
| C7 | O8 | C9 | C10 | 129.8° | 0.0° |
| C7 | O8 | C9 | C14 | 49.8° | 179.7° |
| O8 | C7 | H7 | H7A | 117.3° | 119.9° |
| O8 | C9 | C10 | C14 | 179.6° | 179.8° |
| O8 | C9 | C10 | C11 | 179.9° | 180.0° |
| O8 | C9 | C14 | C13 | 179.6° | 179.7° |
| O8 | C9 | C14 | N15 | 0.5° | 0.1° |
| C9 | O8 | C7 | H7 | 48.4° | 60.0° |
| C9 | O8 | C7 | H7A | 71.6° | 60.0° |
| O8 | C9 | C10 | H10 | 0.1° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.4° | 0.1° |
| C10 | C9 | C14 | C13 | 0.0° | 0.5° |
| C10 | C9 | C14 | N15 | 179.9° | 179.7° |
| C9 | C10 | C11 | H11 | 179.6° | 180.0° |
| C14 | C9 | C10 | C11 | 0.3° | 0.2° |
| C9 | C14 | C13 | C12 | 0.2° | 0.5° |
| C9 | C14 | C13 | N15 | 179.9° | 179.8° |
| C9 | C14 | C13 | C18 | 179.8° | 179.7° |
| C9 | C14 | N15 | C16 | 180.0° | 179.9° |
| C14 | C9 | C10 | H10 | 179.7° | 179.8° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | C12 | CL19 | 179.9° | 180.0° |
| C11 | C12 | C13 | CL19 | 179.7° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.3° |
| C11 | C12 | C13 | C18 | 179.8° | 180.0° |
| C12 | C11 | C10 | H10 | 179.7° | 180.0° |
| C12 | C13 | C14 | C18 | 179.7° | 179.7° |
| C12 | C13 | C14 | N15 | 179.7° | 179.7° |
| C12 | C13 | C18 | C17 | 179.5° | 179.1° |
| C13 | C12 | C11 | H11 | 179.8° | 180.0° |
| C12 | C13 | C18 | H18 | 0.5° | 0.0° |
| CL19 | C12 | C13 | C14 | 179.6° | 179.8° |
| CL19 | C12 | C13 | C18 | 0.0° | 0.0° |
| CL19 | C12 | C11 | H11 | 0.1° | 0.0° |
| C13 | C14 | N15 | C16 | 0.1° | 0.3° |
| C14 | C13 | C18 | C17 | 0.1° | 0.6° |
| C14 | C13 | C18 | H18 | 179.9° | 179.7° |
| C18 | C13 | C14 | N15 | 0.1° | 0.0° |
| C13 | C18 | C17 | C16 | 0.5° | 0.9° |
| C13 | C18 | C17 | H18 | 180.0° | 179.1° |
| C13 | C18 | C17 | H17 | 179.5° | 179.7° |
| C14 | N15 | C16 | C17 | 0.5° | 0.0° |
| C14 | N15 | C16 | H16 | 179.5° | 180.0° |
| N15 | C16 | C17 | H16 | 180.0° | 180.0° |
| N15 | C16 | C17 | C18 | 0.7° | 0.6° |
| N15 | C16 | C17 | H17 | 179.3° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.4° |
| C16 | C17 | C18 | H18 | 179.5° | 180.0° |
| C18 | C17 | C16 | H16 | 179.3° | 179.4° |
| H1 | C1 | C2 | H2 | 1.0° | 0.3° |
| H2 | C2 | C3 | H3 | 1.1° | 0.0° |
| H10 | C10 | C11 | H11 | 0.3° | 0.0° |
| H16 | C16 | C17 | H17 | 0.7° | 0.0° |
| H17 | C17 | C18 | H18 | 0.5° | 0.6° |
