BKY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | O2 | sing | 1.36Å | 1.37Å | |
| C8 | C13 | doub | 1.41Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | O2 | sing | 1.43Å | 1.43Å | |
| C7 | C4 | sing | 1.51Å | 1.50Å | |
| C2 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.46Å | 1.46Å | |
| C1 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.48Å | 1.49Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| O | C | doub | 1.22Å | 1.30Å | |
| C | O1 | sing | 1.35Å | 1.22Å | |
| C14 | C15 | doub | 1.38Å | 1.35Å | |
| O3 | C16 | doub | 1.22Å | 1.23Å | |
| C15 | C16 | sing | 1.47Å | 1.48Å | |
| C15 | C19 | sing | 1.47Å | 1.48Å | |
| C16 | C17 | sing | 1.48Å | 1.48Å | |
| O4 | C19 | doub | 1.22Å | 1.23Å | |
| C19 | C18 | sing | 1.48Å | 1.48Å | |
| C17 | C18 | doub | 1.41Å | 1.38Å | Aromatic |
| C17 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| O1 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 120.4° | 120.5° |
| C10 | C9 | C8 | 119.5° | 120.2° |
| C10 | C9 | H7 | 120.2° | 119.9° |
| C9 | C10 | H8 | 119.8° | 119.8° |
| C10 | C11 | C12 | 120.3° | 120.3° |
| C11 | C10 | H8 | 119.8° | 119.7° |
| C10 | C11 | H9 | 119.9° | 119.8° |
| C9 | C8 | O2 | 123.4° | 120.2° |
| C9 | C8 | C13 | 121.0° | 119.6° |
| C8 | C9 | H7 | 120.2° | 119.9° |
| C11 | C12 | C13 | 120.5° | 119.9° |
| C12 | C11 | H9 | 119.8° | 119.9° |
| C11 | C12 | H10 | 119.7° | 120.1° |
| O2 | C8 | C13 | 115.6° | 120.2° |
| C8 | O2 | C7 | 118.0° | 117.0° |
| C8 | C13 | C12 | 118.2° | 119.5° |
| C8 | C13 | C14 | 118.5° | 120.2° |
| C12 | C13 | C14 | 123.1° | 120.3° |
| C13 | C12 | H10 | 119.7° | 120.1° |
| C2 | C3 | C4 | 121.5° | 120.1° |
| C3 | C2 | C1 | 120.2° | 119.9° |
| C3 | C2 | H1 | 119.9° | 120.0° |
| C2 | C3 | H2 | 119.2° | 120.0° |
| C3 | C4 | C7 | 120.7° | 119.9° |
| C3 | C4 | C5 | 117.8° | 120.3° |
| C4 | C3 | H2 | 119.3° | 119.9° |
| O2 | C7 | C4 | 107.9° | 109.5° |
| O2 | C7 | H5 | 109.9° | 109.4° |
| O2 | C7 | H6 | 109.9° | 109.5° |
| C7 | C4 | C5 | 121.5° | 119.9° |
| C4 | C7 | H5 | 109.8° | 109.5° |
| C4 | C7 | H6 | 109.9° | 109.5° |
| C2 | C1 | C6 | 118.8° | 119.7° |
| C2 | C1 | C | 120.5° | 120.1° |
| C1 | C2 | H1 | 119.9° | 120.1° |
| C4 | C5 | C6 | 121.4° | 120.2° |
| C4 | C5 | H3 | 119.3° | 119.9° |
| C13 | C14 | C15 | 135.4° | 120.0° |
| C13 | C14 | H11 | 112.3° | 120.0° |
| C6 | C1 | C | 120.7° | 120.2° |
| C1 | C6 | C5 | 120.3° | 119.8° |
| C1 | C6 | H4 | 119.9° | 120.0° |
| C1 | C | O | 114.8° | 120.0° |
| C1 | C | O1 | 121.8° | 120.0° |
| C6 | C5 | H3 | 119.3° | 120.0° |
| C5 | C6 | H4 | 119.8° | 120.1° |
| O | C | O1 | 123.4° | 120.0° |
| C | O1 | H16 | 109.5° | 117.0° |
| C14 | C15 | C16 | 139.7° | 126.6° |
| C14 | C15 | C19 | 112.9° | 126.6° |
| C15 | C14 | H11 | 112.3° | 120.0° |
| O3 | C16 | C15 | 127.8° | 126.2° |
| O3 | C16 | C17 | 125.5° | 126.2° |
| C16 | C15 | C19 | 107.3° | 106.8° |
| C15 | C16 | C17 | 106.7° | 107.7° |
| C15 | C19 | O4 | 127.7° | 126.2° |
| C15 | C19 | C18 | 106.8° | 107.7° |
| C16 | C17 | C18 | 109.6° | 108.9° |
| C16 | C17 | C23 | 130.0° | 131.4° |
| O4 | C19 | C18 | 125.5° | 126.1° |
| C19 | C18 | C17 | 109.7° | 108.9° |
| C19 | C18 | C20 | 129.8° | 131.5° |
| C18 | C17 | C23 | 120.4° | 119.6° |
| C17 | C18 | C20 | 120.5° | 119.6° |
| C17 | C23 | C22 | 119.1° | 120.0° |
| C17 | C23 | H15 | 120.5° | 120.0° |
| C18 | C20 | C21 | 119.0° | 120.1° |
| C18 | C20 | H12 | 120.5° | 120.0° |
| C23 | C22 | C21 | 120.5° | 120.4° |
| C23 | C22 | H14 | 119.8° | 119.8° |
| C22 | C23 | H15 | 120.5° | 120.0° |
| C20 | C21 | C22 | 120.6° | 120.3° |
| C21 | C20 | H12 | 120.5° | 120.0° |
| C20 | C21 | H13 | 119.7° | 119.8° |
| C22 | C21 | H13 | 119.7° | 119.9° |
| C21 | C22 | H14 | 119.8° | 119.8° |
| H5 | C7 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H8 | 180.0° | 179.9° |
| C10 | C9 | C8 | H7 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.3° | 0.1° |
| C10 | C9 | C8 | O2 | 177.9° | 179.9° |
| C10 | C9 | C8 | C13 | 0.7° | 0.2° |
| C9 | C10 | C11 | H9 | 179.6° | 179.9° |
| C11 | C10 | C9 | C8 | 0.1° | 0.1° |
| C10 | C11 | C12 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.3° | 0.2° |
| C11 | C10 | C9 | H7 | 179.9° | 180.0° |
| C10 | C11 | C12 | H10 | 179.7° | 180.0° |
| C9 | C8 | O2 | C13 | 178.6° | 179.7° |
| C9 | C8 | C13 | C12 | 1.2° | 0.5° |
| C9 | C8 | O2 | C7 | 24.2° | 0.3° |
| C9 | C8 | C13 | C14 | 175.4° | 179.8° |
| C8 | C9 | C10 | H8 | 179.9° | 180.0° |
| C11 | C12 | C13 | C8 | 1.0° | 0.5° |
| C11 | C12 | C13 | H10 | 180.0° | 179.8° |
| C11 | C12 | C13 | C14 | 175.5° | 179.8° |
| C12 | C11 | C10 | H8 | 179.7° | 180.0° |
| O2 | C8 | C13 | C12 | 177.4° | 179.8° |
| C8 | O2 | C7 | C4 | 169.6° | 180.0° |
| O2 | C8 | C13 | C14 | 5.9° | 0.0° |
| C8 | O2 | C7 | H5 | 70.7° | 60.0° |
| C8 | O2 | C7 | H6 | 49.8° | 60.0° |
| O2 | C8 | C9 | H7 | 2.2° | 0.0° |
| C8 | C13 | C12 | C14 | 176.5° | 179.7° |
| C13 | C8 | O2 | C7 | 157.2° | 180.0° |
| C8 | C13 | C14 | C15 | 175.2° | 137.9° |
| C13 | C8 | C9 | H7 | 179.3° | 179.7° |
| C8 | C13 | C12 | H10 | 179.0° | 179.7° |
| C8 | C13 | C14 | H11 | 4.8° | 42.0° |
| C12 | C13 | C14 | C15 | 1.3° | 41.8° |
| C13 | C12 | C11 | H9 | 179.8° | 179.8° |
| C12 | C13 | C14 | H11 | 178.7° | 138.2° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | C7 | 179.4° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C3 | C2 | C1 | C6 | 0.7° | 0.1° |
| C3 | C2 | C1 | C | 178.0° | 179.7° |
| C3 | C4 | C7 | O2 | 14.4° | 90.0° |
| C3 | C4 | C7 | C5 | 179.8° | 180.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C3 | C4 | C5 | C6 | 0.5° | 0.0° |
| C4 | C3 | C2 | H1 | 179.8° | 180.0° |
| C3 | C4 | C5 | H3 | 179.5° | 180.0° |
| C3 | C4 | C7 | H5 | 134.2° | 150.1° |
| C3 | C4 | C7 | H6 | 105.4° | 30.0° |
| O2 | C7 | C4 | H5 | 119.8° | 120.0° |
| O2 | C7 | C4 | H6 | 119.8° | 120.0° |
| O2 | C7 | C4 | C5 | 165.4° | 90.0° |
| O2 | C7 | H5 | H6 | 120.7° | 120.0° |
| C7 | C4 | C5 | C6 | 179.3° | 179.9° |
| C7 | C4 | C3 | H2 | 0.6° | 0.1° |
| C7 | C4 | C5 | H3 | 0.7° | 0.0° |
| C4 | C7 | H5 | H6 | 120.7° | 120.0° |
| C2 | C1 | C6 | C | 178.7° | 179.6° |
| C2 | C1 | C6 | C5 | 0.7° | 0.1° |
| C2 | C1 | C | O | 0.2° | 179.7° |
| C2 | C1 | C | O1 | 179.2° | 0.3° |
| C1 | C2 | C3 | H2 | 179.8° | 179.9° |
| C2 | C1 | C6 | H4 | 179.3° | 179.7° |
| C4 | C5 | C6 | C1 | 0.1° | 0.1° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | H2 | 179.6° | 180.0° |
| C4 | C5 | C6 | H4 | 179.9° | 179.7° |
| C5 | C4 | C7 | H5 | 45.6° | 30.0° |
| C5 | C4 | C7 | H6 | 74.9° | 150.0° |
| C13 | C14 | C15 | H11 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 2.4° | 172.3° |
| C13 | C14 | C15 | C19 | 177.8° | 7.9° |
| C14 | C13 | C12 | H10 | 4.5° | 0.1° |
| C1 | C6 | C5 | H4 | 180.0° | 179.8° |
| C6 | C1 | C | O | 178.9° | 0.1° |
| C6 | C1 | C | O1 | 0.5° | 180.0° |
| C6 | C1 | C2 | H1 | 179.2° | 180.0° |
| C1 | C6 | C5 | H3 | 179.9° | 179.9° |
| C | C1 | C6 | C5 | 178.0° | 179.7° |
| C1 | C | O | O1 | 179.4° | 179.9° |
| C | C1 | C2 | H1 | 2.1° | 0.3° |
| C | C1 | C6 | H4 | 2.0° | 0.1° |
| C1 | C | O1 | H16 | 179.3° | 180.0° |
| O | C | O1 | H16 | 0.0° | 0.1° |
| C14 | C15 | C16 | O3 | 6.7° | 0.0° |
| C14 | C15 | C16 | C19 | 175.6° | 179.8° |
| C14 | C15 | C16 | C17 | 174.0° | 180.0° |
| C14 | C15 | C19 | O4 | 5.5° | 0.0° |
| C14 | C15 | C19 | C18 | 175.2° | 179.8° |
| O3 | C16 | C15 | C17 | 179.3° | 180.0° |
| O3 | C16 | C15 | C19 | 177.7° | 179.8° |
| O3 | C16 | C17 | C18 | 178.5° | 180.0° |
| O3 | C16 | C17 | C23 | 3.7° | 0.1° |
| C16 | C15 | C19 | O4 | 177.6° | 179.7° |
| C16 | C15 | C19 | C18 | 1.7° | 0.4° |
| C15 | C16 | C17 | C18 | 0.8° | 0.0° |
| C15 | C16 | C17 | C23 | 177.0° | 180.0° |
| C16 | C15 | C14 | H11 | 177.6° | 7.7° |
| C19 | C15 | C16 | C17 | 1.6° | 0.3° |
| C15 | C19 | O4 | C18 | 179.2° | 179.9° |
| C15 | C19 | C18 | C17 | 1.2° | 0.4° |
| C15 | C19 | C18 | C20 | 176.5° | 179.9° |
| C19 | C15 | C14 | H11 | 2.2° | 172.0° |
| C16 | C17 | C18 | C19 | 0.3° | 0.2° |
| C16 | C17 | C18 | C23 | 178.0° | 180.0° |
| C16 | C17 | C18 | C20 | 177.7° | 180.0° |
| C16 | C17 | C23 | C22 | 177.0° | 180.0° |
| C16 | C17 | C23 | H15 | 3.0° | 0.0° |
| O4 | C19 | C18 | C17 | 178.1° | 179.8° |
| O4 | C19 | C18 | C20 | 4.2° | 0.0° |
| C19 | C18 | C17 | C20 | 178.0° | 179.8° |
| C19 | C18 | C17 | C23 | 178.3° | 179.7° |
| C19 | C18 | C20 | C21 | 177.3° | 179.7° |
| C19 | C18 | C20 | H12 | 2.7° | 0.3° |
| C18 | C17 | C23 | C22 | 0.6° | 0.1° |
| C17 | C18 | C20 | C21 | 0.2° | 0.1° |
| C17 | C18 | C20 | H12 | 179.8° | 180.0° |
| C18 | C17 | C23 | H15 | 179.4° | 180.0° |
| C23 | C17 | C18 | C20 | 0.3° | 0.1° |
| C17 | C23 | C22 | H15 | 180.0° | 180.0° |
| C17 | C23 | C22 | C21 | 0.4° | 0.0° |
| C17 | C23 | C22 | H14 | 179.7° | 180.0° |
| C18 | C20 | C21 | H12 | 180.0° | 180.0° |
| C18 | C20 | C21 | C22 | 0.4° | 0.1° |
| C18 | C20 | C21 | H13 | 179.6° | 180.0° |
| C23 | C22 | C21 | C20 | 0.1° | 0.0° |
| C23 | C22 | C21 | H14 | 180.0° | 179.9° |
| C23 | C22 | C21 | H13 | 179.9° | 180.0° |
| C20 | C21 | C22 | H13 | 180.0° | 179.9° |
| C20 | C21 | C22 | H14 | 179.8° | 180.0° |
| C22 | C21 | C20 | H12 | 179.5° | 180.0° |
| C21 | C22 | C23 | H15 | 179.6° | 180.0° |
| H1 | C2 | C3 | H2 | 0.2° | 0.0° |
| H3 | C5 | C6 | H4 | 0.1° | 0.2° |
| H7 | C9 | C10 | H8 | 0.1° | 0.1° |
| H8 | C10 | C11 | H9 | 0.3° | 0.0° |
| H9 | C11 | C12 | H10 | 0.2° | 0.0° |
| H12 | C20 | C21 | H13 | 0.4° | 0.0° |
| H13 | C21 | C22 | H14 | 0.2° | 0.1° |
| H14 | C22 | C23 | H15 | 0.3° | 0.0° |
