KBM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C2 | sing | 1.74Å | 1.83Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.52Å | |
| C8 | O9 | doub | 1.22Å | 1.23Å | |
| C8 | C10 | sing | 1.47Å | 1.49Å | |
| C10 | O11 | sing | 1.35Å | 1.39Å | Aromatic |
| C10 | C14 | doub | 1.36Å | 1.42Å | Aromatic |
| O11 | C12 | sing | 1.35Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C15 | sing | 1.41Å | 1.47Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.46Å | 1.45Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.42Å | Aromatic |
| C17 | O19 | sing | 1.36Å | 1.38Å | |
| O19 | C20 | sing | 1.43Å | 1.44Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C2 | C3 | 118.4° | 119.9° |
| CL1 | C2 | C5 | 124.3° | 119.8° |
| C3 | C2 | C5 | 117.4° | 120.3° |
| C2 | C3 | C4 | 122.0° | 120.1° |
| C2 | C3 | H3 | 119.0° | 119.9° |
| C2 | C5 | C6 | 121.2° | 120.1° |
| C2 | C5 | H5 | 119.4° | 120.0° |
| C3 | C4 | C7 | 120.5° | 119.8° |
| C4 | C3 | H3 | 119.0° | 120.0° |
| C3 | C4 | H4 | 119.7° | 120.1° |
| C4 | C7 | C6 | 118.6° | 119.7° |
| C4 | C7 | C8 | 117.7° | 120.1° |
| C7 | C4 | H4 | 119.8° | 120.1° |
| C5 | C6 | C7 | 120.4° | 119.9° |
| C6 | C5 | H5 | 119.4° | 119.9° |
| C5 | C6 | H6 | 119.8° | 120.1° |
| C6 | C7 | C8 | 123.8° | 120.1° |
| C7 | C6 | H6 | 119.8° | 120.1° |
| C7 | C8 | O9 | 121.2° | 120.0° |
| C7 | C8 | C10 | 122.1° | 120.0° |
| O9 | C8 | C10 | 116.7° | 120.0° |
| C8 | C10 | O11 | 112.2° | 125.2° |
| C8 | C10 | C14 | 134.5° | 125.2° |
| O11 | C10 | C14 | 113.3° | 109.7° |
| C10 | O11 | C12 | 108.0° | 110.9° |
| C10 | C14 | C15 | 103.6° | 106.1° |
| C10 | C14 | H14 | 128.2° | 126.9° |
| O11 | C12 | C13 | 130.9° | 133.0° |
| O11 | C12 | C15 | 105.9° | 107.6° |
| C13 | C12 | C15 | 123.1° | 119.3° |
| C12 | C13 | C18 | 116.2° | 120.1° |
| C12 | C13 | H13 | 121.9° | 120.0° |
| C12 | C15 | C14 | 109.1° | 105.7° |
| C12 | C15 | C16 | 118.6° | 120.2° |
| C13 | C18 | C17 | 121.7° | 120.7° |
| C18 | C13 | H13 | 121.9° | 120.0° |
| C13 | C18 | H18 | 119.1° | 119.7° |
| C14 | C15 | C16 | 132.3° | 134.1° |
| C15 | C14 | H14 | 128.2° | 127.0° |
| C15 | C16 | C17 | 118.3° | 119.6° |
| C15 | C16 | H16 | 120.9° | 120.2° |
| C16 | C17 | C18 | 122.0° | 120.1° |
| C16 | C17 | O19 | 118.2° | 119.9° |
| C17 | C16 | H16 | 120.9° | 120.2° |
| C18 | C17 | O19 | 119.8° | 119.9° |
| C17 | C18 | H18 | 119.1° | 119.6° |
| C17 | O19 | C20 | 122.4° | 117.0° |
| O19 | C20 | H20 | 109.5° | 109.5° |
| O19 | C20 | H20A | 109.5° | 109.5° |
| O19 | C20 | H20B | 109.5° | 109.5° |
| H20 | C20 | H20A | 109.5° | 109.5° |
| H20 | C20 | H20B | 109.5° | 109.4° |
| H20A | C20 | H20B | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C2 | C3 | C5 | 179.8° | 179.7° |
| CL1 | C2 | C3 | C4 | 179.6° | 180.0° |
| CL1 | C2 | C5 | C6 | 179.9° | 180.0° |
| CL1 | C2 | C3 | H3 | 0.4° | 0.1° |
| CL1 | C2 | C5 | H5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C7 | 0.3° | 0.0° |
| C3 | C2 | C5 | C6 | 0.2° | 0.3° |
| C2 | C3 | C4 | H4 | 179.7° | 179.9° |
| C3 | C2 | C5 | H5 | 179.8° | 179.7° |
| C5 | C2 | C3 | C4 | 0.6° | 0.3° |
| C2 | C5 | C6 | H5 | 180.0° | 180.0° |
| C2 | C5 | C6 | C7 | 0.5° | 0.0° |
| C5 | C2 | C3 | H3 | 179.4° | 179.8° |
| C2 | C5 | C6 | H6 | 179.5° | 180.0° |
| C3 | C4 | C7 | H4 | 180.0° | 179.9° |
| C3 | C4 | C7 | C6 | 0.5° | 0.3° |
| C3 | C4 | C7 | C8 | 179.5° | 180.0° |
| C4 | C7 | C6 | C5 | 0.9° | 0.3° |
| C4 | C7 | C6 | C8 | 178.9° | 179.7° |
| C4 | C7 | C8 | O9 | 1.3° | 6.1° |
| C4 | C7 | C8 | C10 | 178.8° | 173.9° |
| C7 | C4 | C3 | H3 | 179.7° | 179.9° |
| C4 | C7 | C6 | H6 | 179.1° | 179.7° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 179.8° | 180.0° |
| C6 | C7 | C8 | O9 | 179.8° | 174.2° |
| C6 | C7 | C8 | C10 | 0.2° | 5.7° |
| C6 | C7 | C4 | H4 | 179.5° | 179.8° |
| C7 | C6 | C5 | H5 | 179.4° | 180.0° |
| C7 | C8 | O9 | C10 | 180.0° | 180.0° |
| C7 | C8 | C10 | O11 | 178.6° | 5.3° |
| C7 | C8 | C10 | C14 | 1.5° | 175.1° |
| C8 | C7 | C4 | H4 | 0.6° | 0.1° |
| C8 | C7 | C6 | H6 | 0.2° | 0.1° |
| O9 | C8 | C10 | O11 | 1.5° | 174.7° |
| O9 | C8 | C10 | C14 | 178.4° | 5.0° |
| C8 | C10 | O11 | C14 | 179.9° | 179.7° |
| C8 | C10 | O11 | C12 | 179.9° | 180.0° |
| C8 | C10 | C14 | C15 | 179.9° | 179.9° |
| C8 | C10 | C14 | H14 | 0.1° | 0.0° |
| C10 | O11 | C12 | C13 | 179.8° | 180.0° |
| C10 | O11 | C12 | C15 | 0.0° | 0.0° |
| O11 | C10 | C14 | C15 | 0.0° | 0.4° |
| O11 | C10 | C14 | H14 | 180.0° | 179.7° |
| C14 | C10 | O11 | C12 | 0.0° | 0.3° |
| C10 | C14 | C15 | C12 | 0.0° | 0.4° |
| C10 | C14 | C15 | H14 | 180.0° | 179.9° |
| C10 | C14 | C15 | C16 | 179.9° | 179.9° |
| O11 | C12 | C13 | C15 | 179.8° | 180.0° |
| O11 | C12 | C13 | C18 | 180.0° | 180.0° |
| O11 | C12 | C15 | C14 | 0.0° | 0.2° |
| O11 | C12 | C15 | C16 | 179.9° | 180.0° |
| O11 | C12 | C13 | H13 | 0.0° | 0.0° |
| C12 | C13 | C18 | H13 | 180.0° | 180.0° |
| C13 | C12 | C15 | C14 | 179.8° | 179.7° |
| C13 | C12 | C15 | C16 | 0.1° | 0.0° |
| C12 | C13 | C18 | C17 | 0.4° | 0.0° |
| C12 | C13 | C18 | H18 | 179.6° | 180.0° |
| C15 | C12 | C13 | C18 | 0.2° | 0.0° |
| C12 | C15 | C14 | C16 | 179.9° | 179.7° |
| C12 | C15 | C16 | C17 | 0.2° | 0.0° |
| C15 | C12 | C13 | H13 | 179.8° | 180.0° |
| C12 | C15 | C14 | H14 | 180.0° | 179.7° |
| C12 | C15 | C16 | H16 | 179.8° | 180.0° |
| C13 | C18 | C17 | C16 | 0.6° | 0.0° |
| C13 | C18 | C17 | H18 | 180.0° | 180.0° |
| C13 | C18 | C17 | O19 | 179.7° | 180.0° |
| C14 | C15 | C16 | C17 | 179.7° | 179.7° |
| C14 | C15 | C16 | H16 | 0.3° | 0.4° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.0° |
| C15 | C16 | C17 | O19 | 179.8° | 180.0° |
| C16 | C15 | C14 | H14 | 0.1° | 0.0° |
| C16 | C17 | C18 | O19 | 179.7° | 180.0° |
| C16 | C17 | O19 | C20 | 82.6° | 180.0° |
| C16 | C17 | C18 | H18 | 179.5° | 180.0° |
| C18 | C17 | O19 | C20 | 97.7° | 0.0° |
| C17 | C18 | C13 | H13 | 179.6° | 180.0° |
| C18 | C17 | C16 | H16 | 179.5° | 180.0° |
| O19 | C17 | C16 | H16 | 0.2° | 0.0° |
| O19 | C17 | C18 | H18 | 0.2° | 0.1° |
| C17 | O19 | C20 | H20 | 180.0° | 180.0° |
| C17 | O19 | C20 | H20A | 60.0° | 60.1° |
| C17 | O19 | C20 | H20B | 60.0° | 60.0° |
| O19 | C20 | H20 | H20A | 120.0° | 120.0° |
| O19 | C20 | H20 | H20B | 120.0° | 119.9° |
| O19 | C20 | H20A | H20B | 120.0° | 120.0° |
| H3 | C3 | C4 | H4 | 0.3° | 0.0° |
| H5 | C5 | C6 | H6 | 0.5° | 0.0° |
| H13 | C13 | C18 | H18 | 0.4° | 0.0° |
| H20 | C20 | H20A | H20B | 120.0° | 120.0° |
