W6K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C12 | sing | 1.74Å | 1.73Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.49Å | |
| C13 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | N1 | sing | 1.40Å | 1.41Å | |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| N1 | C6 | sing | 1.39Å | 1.41Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| O1 | C20 | doub | 1.22Å | 1.25Å | |
| C1 | C20 | sing | 1.47Å | 1.51Å | |
| C1 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C20 | O2 | sing | 1.35Å | 1.25Å | |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.51Å | 1.50Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| O2 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C12 | C11 | 118.2° | 120.0° |
| CL1 | C12 | C13 | 120.4° | 120.1° |
| C12 | C11 | C10 | 119.2° | 120.3° |
| C11 | C12 | C13 | 121.4° | 119.9° |
| C12 | C11 | H10 | 120.4° | 119.9° |
| C11 | C10 | C9 | 120.6° | 120.3° |
| C11 | C10 | H7 | 119.7° | 119.9° |
| C10 | C11 | H10 | 120.4° | 119.9° |
| C12 | C13 | C14 | 121.2° | 120.1° |
| C12 | C13 | C8 | 118.7° | 119.7° |
| C10 | C9 | C8 | 120.5° | 120.1° |
| C9 | C10 | H7 | 119.7° | 119.8° |
| C10 | C9 | H15 | 119.8° | 119.9° |
| C14 | C13 | C8 | 120.1° | 120.2° |
| C13 | C14 | C15 | 121.2° | 120.1° |
| C13 | C14 | C19 | 121.2° | 120.1° |
| C13 | C8 | C9 | 119.6° | 119.7° |
| C13 | C8 | N1 | 119.2° | 120.2° |
| C9 | C8 | N1 | 121.2° | 120.1° |
| C8 | C9 | H15 | 119.7° | 120.0° |
| C14 | C15 | C16 | 121.0° | 119.9° |
| C15 | C14 | C19 | 117.5° | 119.7° |
| C14 | C15 | H8 | 119.5° | 120.1° |
| C15 | C16 | C17 | 120.5° | 120.1° |
| C16 | C15 | H8 | 119.5° | 120.1° |
| C15 | C16 | H11 | 119.7° | 119.9° |
| C14 | C19 | C18 | 121.3° | 119.9° |
| C14 | C19 | H13 | 119.4° | 120.0° |
| C8 | N1 | C6 | 130.0° | 120.0° |
| C8 | N1 | H1 | 115.0° | 120.0° |
| C16 | C17 | C18 | 119.5° | 120.3° |
| C16 | C17 | H9 | 120.3° | 119.9° |
| C17 | C16 | H11 | 119.8° | 120.0° |
| C19 | C18 | C17 | 120.2° | 120.1° |
| C19 | C18 | H12 | 119.9° | 119.9° |
| C18 | C19 | H13 | 119.4° | 120.1° |
| C18 | C17 | H9 | 120.2° | 119.8° |
| C17 | C18 | H12 | 119.9° | 120.0° |
| N1 | C6 | C5 | 120.5° | 120.2° |
| N1 | C6 | C1 | 119.6° | 120.2° |
| C6 | N1 | H1 | 115.0° | 120.0° |
| C6 | C5 | C4 | 120.4° | 120.0° |
| C5 | C6 | C1 | 119.8° | 119.6° |
| C6 | C5 | H3 | 119.8° | 119.9° |
| C5 | C4 | C3 | 119.6° | 120.5° |
| C5 | C4 | H2 | 120.2° | 119.7° |
| C4 | C5 | H3 | 119.8° | 120.0° |
| C6 | C1 | C20 | 120.9° | 120.1° |
| C6 | C1 | C2 | 119.1° | 119.6° |
| C4 | C3 | C2 | 121.9° | 120.4° |
| C3 | C4 | H2 | 120.2° | 119.8° |
| C4 | C3 | H14 | 119.1° | 119.8° |
| O1 | C20 | C1 | 117.5° | 120.0° |
| O1 | C20 | O2 | 124.3° | 120.0° |
| C20 | C1 | C2 | 120.0° | 120.2° |
| C1 | C20 | O2 | 118.2° | 120.0° |
| C1 | C2 | C3 | 119.2° | 119.9° |
| C1 | C2 | C7 | 121.8° | 120.1° |
| C20 | O2 | H16 | 109.5° | 117.0° |
| C3 | C2 | C7 | 118.9° | 120.0° |
| C2 | C3 | H14 | 119.0° | 119.8° |
| C2 | C7 | H4 | 109.5° | 109.5° |
| C2 | C7 | H5 | 109.5° | 109.5° |
| C2 | C7 | H6 | 109.5° | 109.4° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H4 | C7 | H6 | 109.4° | 109.5° |
| H5 | C7 | H6 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C12 | C11 | C13 | 178.0° | 179.9° |
| CL1 | C12 | C11 | C10 | 179.0° | 179.7° |
| CL1 | C12 | C13 | C14 | 2.6° | 0.0° |
| CL1 | C12 | C13 | C8 | 179.5° | 180.0° |
| CL1 | C12 | C11 | H10 | 1.0° | 0.1° |
| C12 | C11 | C10 | H10 | 180.0° | 179.6° |
| C12 | C11 | C10 | C9 | 0.0° | 0.3° |
| C11 | C12 | C13 | C14 | 179.4° | 180.0° |
| C11 | C12 | C13 | C8 | 1.5° | 0.0° |
| C12 | C11 | C10 | H7 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 0.9° | 0.3° |
| C11 | C10 | C9 | H7 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.3° | 0.0° |
| C11 | C10 | C9 | H15 | 179.7° | 179.9° |
| C12 | C13 | C14 | C8 | 177.9° | 180.0° |
| C12 | C13 | C8 | C9 | 1.2° | 0.3° |
| C12 | C13 | C14 | C15 | 72.3° | 65.0° |
| C12 | C13 | C14 | C19 | 111.3° | 115.0° |
| C12 | C13 | C8 | N1 | 178.7° | 179.9° |
| C13 | C12 | C11 | H10 | 179.1° | 180.0° |
| C10 | C9 | C8 | C13 | 0.3° | 0.3° |
| C10 | C9 | C8 | H15 | 180.0° | 179.9° |
| C10 | C9 | C8 | N1 | 179.6° | 179.9° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C14 | C13 | C8 | C9 | 179.2° | 179.7° |
| C13 | C14 | C15 | C19 | 176.5° | 180.0° |
| C13 | C14 | C15 | C16 | 178.7° | 180.0° |
| C14 | C13 | C8 | N1 | 0.8° | 0.1° |
| C13 | C14 | C19 | C18 | 178.4° | 180.0° |
| C13 | C14 | C15 | H8 | 1.3° | 0.3° |
| C13 | C14 | C19 | H13 | 1.6° | 0.0° |
| C13 | C8 | C9 | N1 | 179.9° | 179.7° |
| C8 | C13 | C14 | C15 | 105.5° | 115.0° |
| C8 | C13 | C14 | C19 | 70.9° | 65.0° |
| C13 | C8 | N1 | C6 | 152.3° | 174.5° |
| C13 | C8 | N1 | H1 | 27.7° | 5.2° |
| C13 | C8 | C9 | H15 | 179.7° | 179.8° |
| C9 | C8 | N1 | C6 | 27.7° | 5.8° |
| C9 | C8 | N1 | H1 | 152.3° | 174.5° |
| C8 | C9 | C10 | H7 | 179.7° | 179.9° |
| C14 | C15 | C16 | H8 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 1.1° | 0.0° |
| C15 | C14 | C19 | C18 | 1.9° | 0.0° |
| C14 | C15 | C16 | H11 | 178.8° | 180.0° |
| C15 | C14 | C19 | H13 | 178.1° | 180.0° |
| C16 | C15 | C14 | C19 | 2.1° | 0.0° |
| C15 | C16 | C17 | H11 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.1° |
| C15 | C16 | C17 | H9 | 179.9° | 179.9° |
| C14 | C19 | C18 | H13 | 180.0° | 180.0° |
| C14 | C19 | C18 | C17 | 0.7° | 0.0° |
| C19 | C14 | C15 | H8 | 177.9° | 179.8° |
| C14 | C19 | C18 | H12 | 179.3° | 179.9° |
| C8 | N1 | C6 | H1 | 180.0° | 179.7° |
| C8 | N1 | C6 | C5 | 18.6° | 43.3° |
| C8 | N1 | C6 | C1 | 161.2° | 136.6° |
| N1 | C8 | C9 | H15 | 0.4° | 0.1° |
| C16 | C17 | C18 | C19 | 0.4° | 0.0° |
| C16 | C17 | C18 | H9 | 180.0° | 180.0° |
| C17 | C16 | C15 | H8 | 178.8° | 179.7° |
| C16 | C17 | C18 | H12 | 179.6° | 180.0° |
| C19 | C18 | C17 | H12 | 180.0° | 179.9° |
| C19 | C18 | C17 | H9 | 179.6° | 179.9° |
| C18 | C17 | C16 | H11 | 179.9° | 180.0° |
| C17 | C18 | C19 | H13 | 179.3° | 180.0° |
| N1 | C6 | C5 | C1 | 179.8° | 179.9° |
| N1 | C6 | C5 | C4 | 180.0° | 180.0° |
| N1 | C6 | C1 | C20 | 0.2° | 0.1° |
| N1 | C6 | C1 | C2 | 179.5° | 180.0° |
| N1 | C6 | C5 | H3 | 0.0° | 0.1° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.3° | 0.0° |
| C5 | C6 | C1 | C20 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.3° | 0.0° |
| C5 | C6 | N1 | H1 | 161.4° | 136.4° |
| C6 | C5 | C4 | H2 | 179.7° | 179.7° |
| C4 | C5 | C6 | C1 | 0.2° | 0.1° |
| C5 | C4 | C3 | H2 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C5 | C4 | C3 | H14 | 179.8° | 179.7° |
| C6 | C1 | C20 | O1 | 34.5° | 90.0° |
| C6 | C1 | C20 | C2 | 179.7° | 179.9° |
| C6 | C1 | C20 | O2 | 143.8° | 90.1° |
| C6 | C1 | C2 | C3 | 0.7° | 0.0° |
| C6 | C1 | C2 | C7 | 179.8° | 180.0° |
| C1 | C6 | N1 | H1 | 18.8° | 43.7° |
| C1 | C6 | C5 | H3 | 179.8° | 180.0° |
| C4 | C3 | C2 | C1 | 0.7° | 0.0° |
| C4 | C3 | C2 | H14 | 180.0° | 179.7° |
| C4 | C3 | C2 | C7 | 179.8° | 180.0° |
| C3 | C4 | C5 | H3 | 179.7° | 180.0° |
| O1 | C20 | C1 | O2 | 178.3° | 179.9° |
| O1 | C20 | C1 | C2 | 145.9° | 89.9° |
| O1 | C20 | O2 | H16 | 0.0° | 0.0° |
| C20 | C1 | C2 | C3 | 179.6° | 180.0° |
| C20 | C1 | C2 | C7 | 0.6° | 0.0° |
| C1 | C20 | O2 | H16 | 178.1° | 179.9° |
| C2 | C1 | C20 | O2 | 35.8° | 90.0° |
| C1 | C2 | C3 | C7 | 179.1° | 180.0° |
| C1 | C2 | C7 | H4 | 89.5° | 90.0° |
| C1 | C2 | C7 | H5 | 150.5° | 150.0° |
| C1 | C2 | C7 | H6 | 30.5° | 30.0° |
| C1 | C2 | C3 | H14 | 179.3° | 179.7° |
| C2 | C3 | C4 | H2 | 179.8° | 179.7° |
| C3 | C2 | C7 | H4 | 89.6° | 90.1° |
| C3 | C2 | C7 | H5 | 30.5° | 30.0° |
| C3 | C2 | C7 | H6 | 150.5° | 150.0° |
| C2 | C7 | H4 | H5 | 120.0° | 120.0° |
| C2 | C7 | H4 | H6 | 120.0° | 119.9° |
| C2 | C7 | H5 | H6 | 120.0° | 120.0° |
| C7 | C2 | C3 | H14 | 0.2° | 0.3° |
| H2 | C4 | C5 | H3 | 0.3° | 0.2° |
| H2 | C4 | C3 | H14 | 0.2° | 0.0° |
| H4 | C7 | H5 | H6 | 120.0° | 120.0° |
| H7 | C10 | C11 | H10 | 0.0° | 0.1° |
| H7 | C10 | C9 | H15 | 0.3° | 0.0° |
| H8 | C15 | C16 | H11 | 1.2° | 0.2° |
| H9 | C17 | C16 | H11 | 0.1° | 0.0° |
| H9 | C17 | C18 | H12 | 0.4° | 0.0° |
| H12 | C18 | C19 | H13 | 0.7° | 0.1° |
