K91
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | O19 | sing | 1.36Å | 1.36Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | CL20 | sing | 1.74Å | 1.79Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | O7 | sing | 1.36Å | 1.37Å | |
| O7 | C8 | sing | 1.36Å | 1.37Å | |
| C8 | C9 | doub | 1.37Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.41Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.39Å | Aromatic |
| C11 | CL18 | sing | 1.74Å | 1.80Å | |
| C12 | C13 | doub | 1.42Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.41Å | 1.39Å | Aromatic |
| C13 | N14 | sing | 1.34Å | 1.35Å | Aromatic |
| N14 | C15 | doub | 1.31Å | 1.34Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.37Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| O19 | HO19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.1° | 119.9° |
| C2 | C1 | O19 | 120.0° | 120.1° |
| C1 | C2 | C3 | 120.0° | 120.0° |
| C1 | C2 | H2 | 119.9° | 120.0° |
| C6 | C1 | O19 | 119.9° | 120.1° |
| C1 | C6 | C5 | 120.0° | 119.9° |
| C1 | C6 | O7 | 120.0° | 120.1° |
| C1 | O19 | HO19 | 109.5° | 114.0° |
| C2 | C3 | C4 | 119.9° | 120.2° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | H3 | 120.1° | 119.9° |
| C3 | C4 | C5 | 119.9° | 120.1° |
| C3 | C4 | CL20 | 120.0° | 120.0° |
| C4 | C3 | H3 | 120.0° | 119.9° |
| C5 | C4 | CL20 | 120.1° | 119.9° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | O7 | 120.0° | 120.1° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C6 | O7 | C8 | 120.0° | 118.0° |
| O7 | C8 | C9 | 120.0° | 120.2° |
| O7 | C8 | C13 | 120.0° | 120.2° |
| C9 | C8 | C13 | 120.0° | 119.7° |
| C8 | C9 | C10 | 120.0° | 121.0° |
| C8 | C9 | H9 | 120.0° | 119.5° |
| C8 | C13 | C12 | 119.9° | 119.1° |
| C8 | C13 | N14 | 119.8° | 121.1° |
| C9 | C10 | C11 | 120.0° | 120.9° |
| C10 | C9 | H9 | 120.0° | 119.5° |
| C9 | C10 | H10 | 120.0° | 119.5° |
| C10 | C11 | C12 | 119.9° | 119.7° |
| C10 | C11 | CL18 | 120.0° | 120.1° |
| C11 | C10 | H10 | 120.0° | 119.6° |
| C12 | C11 | CL18 | 120.1° | 120.2° |
| C11 | C12 | C13 | 120.2° | 119.6° |
| C11 | C12 | C17 | 120.2° | 121.4° |
| C13 | C12 | C17 | 119.7° | 119.0° |
| C12 | C13 | N14 | 120.2° | 119.9° |
| C12 | C17 | C16 | 118.8° | 118.2° |
| C12 | C17 | H17 | 120.6° | 121.0° |
| C13 | N14 | C15 | 121.1° | 121.3° |
| N14 | C15 | C16 | 120.7° | 121.7° |
| N14 | C15 | H15 | 119.7° | 119.1° |
| C15 | C16 | C17 | 119.5° | 119.9° |
| C16 | C15 | H15 | 119.7° | 119.2° |
| C15 | C16 | H16 | 120.2° | 120.0° |
| C17 | C16 | H16 | 120.2° | 120.1° |
| C16 | C17 | H17 | 120.6° | 120.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O19 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.1° |
| C2 | C1 | C6 | O7 | 180.0° | 180.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | O19 | HO19 | 180.0° | 90.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.1° |
| C1 | C6 | C5 | O7 | 180.0° | 179.9° |
| C1 | C6 | O7 | C8 | 92.4° | 174.7° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C6 | C1 | O19 | HO19 | 0.0° | 90.2° |
| O19 | C1 | C2 | C3 | 180.0° | 179.8° |
| O19 | C1 | C6 | C5 | 180.0° | 179.7° |
| O19 | C1 | C6 | O7 | 0.0° | 0.2° |
| O19 | C1 | C2 | H2 | 0.0° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.1° |
| C2 | C3 | C4 | CL20 | 180.0° | 180.0° |
| C3 | C4 | C5 | CL20 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | O7 | 180.0° | 180.0° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| CL20 | C4 | C5 | C6 | 180.0° | 179.9° |
| CL20 | C4 | C3 | H3 | 0.0° | 0.0° |
| CL20 | C4 | C5 | H5 | 0.0° | 0.1° |
| C5 | C6 | O7 | C8 | 87.6° | 5.2° |
| C6 | O7 | C8 | C9 | 107.2° | 94.4° |
| C6 | O7 | C8 | C13 | 72.9° | 85.4° |
| O7 | C6 | C5 | H5 | 0.0° | 0.1° |
| O7 | C8 | C9 | C13 | 180.0° | 179.8° |
| O7 | C8 | C9 | C10 | 180.0° | 179.9° |
| O7 | C8 | C13 | C12 | 180.0° | 179.7° |
| O7 | C8 | C13 | N14 | 0.0° | 0.1° |
| O7 | C8 | C9 | H9 | 0.0° | 0.1° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.0° |
| C9 | C8 | C13 | C12 | 0.0° | 0.5° |
| C9 | C8 | C13 | N14 | 180.0° | 179.7° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C13 | C8 | C9 | C10 | 0.0° | 0.2° |
| C8 | C13 | C12 | C11 | 0.0° | 0.5° |
| C8 | C13 | C12 | N14 | 180.0° | 179.8° |
| C8 | C13 | C12 | C17 | 180.0° | 179.8° |
| C8 | C13 | N14 | C15 | 180.0° | 179.9° |
| C13 | C8 | C9 | H9 | 179.9° | 179.8° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C9 | C10 | C11 | CL18 | 180.0° | 180.0° |
| C10 | C11 | C12 | CL18 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.2° |
| C10 | C11 | C12 | C17 | 180.0° | 179.9° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | C17 | 180.0° | 179.7° |
| C11 | C12 | C13 | N14 | 180.0° | 179.7° |
| C11 | C12 | C17 | C16 | 180.0° | 179.2° |
| C12 | C11 | C10 | H10 | 180.0° | 180.0° |
| C11 | C12 | C17 | H17 | 0.0° | 0.1° |
| CL18 | C11 | C12 | C13 | 180.0° | 179.7° |
| CL18 | C11 | C12 | C17 | 0.0° | 0.0° |
| CL18 | C11 | C10 | H10 | 0.0° | 0.0° |
| C12 | C13 | N14 | C15 | 0.0° | 0.3° |
| C13 | C12 | C17 | C16 | 0.0° | 0.5° |
| C13 | C12 | C17 | H17 | 180.0° | 179.8° |
| C17 | C12 | C13 | N14 | 0.0° | 0.0° |
| C12 | C17 | C16 | C15 | 0.0° | 0.8° |
| C12 | C17 | C16 | H17 | 180.0° | 179.3° |
| C12 | C17 | C16 | H16 | 180.0° | 179.8° |
| C13 | N14 | C15 | C16 | 0.0° | 0.0° |
| C13 | N14 | C15 | H15 | 180.0° | 180.0° |
| N14 | C15 | C16 | H15 | 180.0° | 180.0° |
| N14 | C15 | C16 | C17 | 0.0° | 0.6° |
| N14 | C15 | C16 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.4° |
| C15 | C16 | C17 | H17 | 180.0° | 179.9° |
| C17 | C16 | C15 | H15 | 180.0° | 179.4° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| H9 | C9 | C10 | H10 | 0.0° | 0.0° |
| H15 | C15 | C16 | H16 | 0.0° | 0.0° |
| H16 | C16 | C17 | H17 | 0.0° | 0.5° |
