BKK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.36Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | CL | sing | 1.74Å | 1.79Å | |
| C19 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.43Å | Aromatic |
| C17 | S | sing | 1.76Å | 1.74Å | |
| O1 | C3 | sing | 1.43Å | 1.45Å | |
| N1 | N2 | doub | 1.29Å | 1.36Å | Aromatic |
| N1 | N | sing | 1.29Å | 1.35Å | Aromatic |
| N2 | C7 | sing | 1.35Å | 1.36Å | Aromatic |
| S | C4 | sing | 1.81Å | 1.71Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | O2 | sing | 1.43Å | 1.43Å | |
| C1 | C3 | sing | 1.53Å | 1.52Å | |
| C1 | N | sing | 1.47Å | 1.46Å | |
| C1 | C | sing | 1.53Å | 1.50Å | |
| N | C6 | sing | 1.35Å | 1.34Å | Aromatic |
| C2 | O2 | sing | 1.43Å | 1.42Å | |
| C2 | C | sing | 1.53Å | 1.50Å | |
| C2 | C5 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | doub | 1.36Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.46Å | |
| C | O | sing | 1.43Å | 1.42Å | |
| C10 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C13 | sing | 1.38Å | 1.35Å | Aromatic |
| F2 | C13 | sing | 1.35Å | 1.35Å | |
| O3 | C5 | sing | 1.43Å | 1.42Å | |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.44Å | Aromatic |
| C9 | C11 | doub | 1.38Å | 1.36Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | F1 | sing | 1.35Å | 1.33Å | |
| C11 | F | sing | 1.35Å | 1.37Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| O3 | H14 | sing | 0.97Å | 0.95Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| O | H16 | sing | 0.97Å | 0.95Å | |
| O1 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C16 | 124.4° | 120.1° |
| C15 | C14 | C19 | 115.4° | 120.2° |
| C15 | C14 | H9 | 122.3° | 119.9° |
| C14 | C15 | H10 | 117.8° | 120.0° |
| C15 | C16 | C17 | 121.9° | 120.0° |
| C16 | C15 | H10 | 117.8° | 119.9° |
| C15 | C16 | H13 | 119.1° | 120.0° |
| C14 | C19 | CL | 116.2° | 120.0° |
| C14 | C19 | C18 | 121.6° | 120.0° |
| C19 | C14 | H9 | 122.3° | 119.9° |
| C16 | C17 | C18 | 114.8° | 119.8° |
| C16 | C17 | S | 120.7° | 120.1° |
| C17 | C16 | H13 | 119.0° | 120.0° |
| CL | C19 | C18 | 122.2° | 120.0° |
| C19 | C18 | C17 | 121.9° | 119.9° |
| C19 | C18 | H12 | 119.0° | 120.0° |
| C18 | C17 | S | 124.5° | 120.1° |
| C17 | C18 | H12 | 119.0° | 120.0° |
| C17 | S | C4 | 93.2° | 103.0° |
| O1 | C3 | C4 | 108.7° | 109.6° |
| O1 | C3 | C1 | 111.1° | 109.5° |
| O1 | C3 | H3 | 110.6° | 109.6° |
| C3 | O1 | H17 | 109.5° | 114.0° |
| N2 | N1 | N | 107.9° | 110.5° |
| N1 | N2 | C7 | 107.2° | 108.8° |
| N1 | N | C1 | 117.2° | 125.8° |
| N1 | N | C6 | 109.4° | 108.5° |
| N2 | C7 | C6 | 108.5° | 106.2° |
| N2 | C7 | C8 | 122.2° | 126.9° |
| S | C4 | C3 | 116.0° | 109.4° |
| S | C4 | O2 | 108.2° | 109.5° |
| S | C4 | H4 | 106.2° | 109.4° |
| C3 | C4 | O2 | 108.5° | 109.5° |
| C4 | C3 | C1 | 107.4° | 109.1° |
| C4 | C3 | H3 | 109.4° | 109.6° |
| C3 | C4 | H4 | 108.2° | 109.5° |
| C4 | O2 | C2 | 110.1° | 114.1° |
| O2 | C4 | H4 | 109.6° | 109.5° |
| C3 | C1 | N | 110.5° | 109.6° |
| C3 | C1 | C | 109.2° | 109.1° |
| C3 | C1 | H1 | 108.3° | 109.6° |
| C1 | C3 | H3 | 109.6° | 109.5° |
| N | C1 | C | 111.3° | 109.5° |
| C1 | N | C6 | 133.3° | 125.7° |
| N | C1 | H1 | 109.0° | 109.5° |
| C1 | C | C2 | 110.4° | 109.2° |
| C1 | C | O | 111.3° | 109.5° |
| C | C1 | H1 | 108.5° | 109.6° |
| C1 | C | H15 | 107.5° | 109.6° |
| N | C6 | C7 | 107.0° | 106.0° |
| N | C6 | H7 | 126.5° | 126.9° |
| O2 | C2 | C | 108.2° | 109.4° |
| O2 | C2 | C5 | 107.8° | 109.4° |
| O2 | C2 | H2 | 110.4° | 109.5° |
| C | C2 | C5 | 112.3° | 109.5° |
| C2 | C | O | 111.3° | 109.5° |
| C | C2 | H2 | 109.3° | 109.5° |
| C2 | C | H15 | 107.5° | 109.5° |
| C2 | C5 | O3 | 112.6° | 109.5° |
| C5 | C2 | H2 | 108.9° | 109.5° |
| C2 | C5 | H5 | 108.7° | 109.5° |
| C2 | C5 | H6 | 108.7° | 109.5° |
| C6 | C7 | C8 | 129.2° | 126.9° |
| C7 | C6 | H7 | 126.5° | 127.0° |
| C7 | C8 | C10 | 119.6° | 120.1° |
| C7 | C8 | C9 | 118.7° | 120.1° |
| O | C | H15 | 108.6° | 109.5° |
| C | O | H16 | 109.5° | 114.0° |
| C8 | C10 | C13 | 120.9° | 119.9° |
| C10 | C8 | C9 | 121.2° | 119.8° |
| C8 | C10 | H8 | 119.6° | 120.0° |
| C10 | C13 | F2 | 122.3° | 119.9° |
| C10 | C13 | C12 | 118.4° | 120.1° |
| C13 | C10 | H8 | 119.6° | 120.1° |
| F2 | C13 | C12 | 119.2° | 120.0° |
| O3 | C5 | H5 | 108.7° | 109.4° |
| O3 | C5 | H6 | 108.7° | 109.5° |
| C5 | O3 | H14 | 109.5° | 114.0° |
| C8 | C9 | C11 | 118.0° | 119.9° |
| C8 | C9 | H11 | 121.0° | 120.1° |
| C13 | C12 | C11 | 118.4° | 120.2° |
| C13 | C12 | F1 | 117.7° | 119.9° |
| C9 | C11 | C12 | 122.5° | 120.0° |
| C9 | C11 | F | 121.3° | 120.0° |
| C11 | C9 | H11 | 121.0° | 120.0° |
| C11 | C12 | F1 | 123.8° | 119.9° |
| C12 | C11 | F | 115.7° | 120.0° |
| H5 | C5 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C16 | H10 | 180.0° | 179.9° |
| C15 | C14 | C19 | H9 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 0.8° | 0.5° |
| C15 | C14 | C19 | CL | 179.8° | 179.7° |
| C15 | C14 | C19 | C18 | 0.0° | 0.3° |
| C14 | C15 | C16 | H13 | 179.2° | 180.0° |
| C16 | C15 | C14 | C19 | 0.7° | 0.0° |
| C15 | C16 | C17 | H13 | 180.0° | 179.5° |
| C15 | C16 | C17 | C18 | 0.2° | 0.8° |
| C15 | C16 | C17 | S | 178.8° | 179.8° |
| C16 | C15 | C14 | H9 | 179.3° | 179.8° |
| C14 | C19 | CL | C18 | 179.9° | 180.0° |
| C14 | C19 | C18 | C17 | 0.6° | 0.0° |
| C19 | C14 | C15 | H10 | 179.3° | 180.0° |
| C14 | C19 | C18 | H12 | 179.4° | 180.0° |
| C16 | C17 | C18 | C19 | 0.5° | 0.5° |
| C16 | C17 | C18 | S | 179.0° | 179.5° |
| C16 | C17 | S | C4 | 111.2° | 0.6° |
| C17 | C16 | C15 | H10 | 179.2° | 179.4° |
| C16 | C17 | C18 | H12 | 179.5° | 179.4° |
| CL | C19 | C18 | C17 | 179.6° | 180.0° |
| CL | C19 | C14 | H9 | 0.2° | 0.1° |
| CL | C19 | C18 | H12 | 0.4° | 0.1° |
| C19 | C18 | C17 | H12 | 180.0° | 179.9° |
| C19 | C18 | C17 | S | 179.4° | 180.0° |
| C18 | C19 | C14 | H9 | 180.0° | 179.9° |
| C18 | C17 | S | C4 | 67.7° | 180.0° |
| C18 | C17 | C16 | H13 | 179.8° | 179.7° |
| C17 | S | C4 | C3 | 154.5° | 175.0° |
| C17 | S | C4 | O2 | 83.4° | 65.1° |
| C17 | S | C4 | H4 | 34.2° | 55.0° |
| S | C17 | C18 | H12 | 0.5° | 0.0° |
| S | C17 | C16 | H13 | 1.2° | 0.3° |
| O1 | C3 | C4 | S | 56.7° | 62.5° |
| O1 | C3 | C4 | C1 | 120.2° | 119.9° |
| O1 | C3 | C4 | H3 | 120.9° | 120.3° |
| O1 | C3 | C4 | O2 | 178.7° | 177.5° |
| O1 | C3 | C1 | H3 | 122.5° | 120.1° |
| O1 | C3 | C1 | N | 62.7° | 63.2° |
| O1 | C3 | C1 | C | 174.5° | 176.9° |
| O1 | C3 | C1 | H1 | 56.6° | 57.0° |
| O1 | C3 | C4 | H4 | 62.5° | 57.4° |
| N2 | N1 | N | C1 | 177.2° | 179.9° |
| N2 | N1 | N | C6 | 1.1° | 0.2° |
| N1 | N2 | C7 | C6 | 2.0° | 0.1° |
| N1 | N2 | C7 | C8 | 178.4° | 179.8° |
| N | N1 | N2 | C7 | 1.9° | 0.1° |
| N1 | N | C1 | C3 | 116.9° | 144.9° |
| N1 | N | C1 | C6 | 177.8° | 179.9° |
| N1 | N | C1 | C | 121.6° | 95.5° |
| N1 | N | C6 | C7 | 0.1° | 0.3° |
| N1 | N | C1 | H1 | 1.9° | 24.7° |
| N1 | N | C6 | H7 | 179.9° | 180.0° |
| N2 | C7 | C6 | N | 1.3° | 0.3° |
| N2 | C7 | C6 | C8 | 176.1° | 180.0° |
| N2 | C7 | C8 | C10 | 17.9° | 0.1° |
| N2 | C7 | C8 | C9 | 154.0° | 180.0° |
| N2 | C7 | C6 | H7 | 178.7° | 180.0° |
| S | C4 | C3 | O2 | 122.0° | 120.0° |
| S | C4 | C3 | H4 | 119.2° | 120.0° |
| S | C4 | O2 | H4 | 115.4° | 120.0° |
| S | C4 | C3 | C1 | 176.9° | 177.6° |
| S | C4 | O2 | C2 | 166.0° | 178.9° |
| S | C4 | C3 | H3 | 64.2° | 57.8° |
| C3 | C4 | O2 | H4 | 117.9° | 120.0° |
| C4 | C3 | C1 | H3 | 118.8° | 119.9° |
| C4 | C3 | C1 | N | 178.6° | 176.8° |
| C4 | C3 | C1 | C | 55.8° | 57.0° |
| C3 | C4 | O2 | C2 | 67.3° | 61.2° |
| C4 | C3 | C1 | H1 | 62.1° | 63.0° |
| C4 | C3 | O1 | H17 | 180.0° | 60.3° |
| O2 | C4 | C3 | C1 | 61.0° | 57.6° |
| C4 | O2 | C2 | C | 65.8° | 61.1° |
| C4 | O2 | C2 | C5 | 172.6° | 178.9° |
| C4 | O2 | C2 | H2 | 53.8° | 58.8° |
| O2 | C4 | C3 | H3 | 57.8° | 62.2° |
| C3 | C1 | N | C | 121.5° | 119.6° |
| C3 | C1 | N | H1 | 118.8° | 120.2° |
| C3 | C1 | C | H1 | 117.8° | 119.9° |
| C3 | C1 | N | C6 | 65.3° | 34.9° |
| C3 | C1 | C | C2 | 56.3° | 56.9° |
| C3 | C1 | C | O | 67.9° | 62.9° |
| C1 | C3 | C4 | H4 | 57.8° | 62.4° |
| C3 | C1 | C | H15 | 173.3° | 176.9° |
| C1 | C3 | O1 | H17 | 62.1° | 180.0° |
| N | C1 | C | H1 | 119.9° | 120.2° |
| N | C1 | C | C2 | 178.6° | 176.8° |
| C1 | N | C6 | C7 | 178.1° | 179.8° |
| N | C1 | C | O | 54.4° | 57.0° |
| N | C1 | C3 | H3 | 59.8° | 56.9° |
| C1 | N | C6 | H7 | 1.9° | 0.1° |
| N | C1 | C | H15 | 64.4° | 63.2° |
| C | C1 | N | C6 | 56.2° | 84.7° |
| C1 | C | C2 | O2 | 59.9° | 57.6° |
| C1 | C | C2 | O | 124.2° | 119.9° |
| C1 | C | C2 | H15 | 117.0° | 120.0° |
| C1 | C | C2 | C5 | 178.8° | 177.5° |
| C1 | C | O | H15 | 118.1° | 120.2° |
| C1 | C | C2 | H2 | 60.3° | 62.4° |
| C | C1 | C3 | H3 | 63.0° | 63.0° |
| C1 | C | O | H16 | 180.0° | 179.9° |
| N | C6 | C7 | H7 | 180.0° | 179.7° |
| N | C6 | C7 | C8 | 177.4° | 179.7° |
| C6 | N | C1 | H1 | 175.9° | 155.1° |
| O2 | C2 | C | C5 | 118.8° | 120.0° |
| O2 | C2 | C | H2 | 120.3° | 120.0° |
| O2 | C2 | C5 | H2 | 119.8° | 120.0° |
| O2 | C2 | C | O | 64.2° | 62.3° |
| O2 | C2 | C5 | O3 | 62.9° | 65.0° |
| C2 | O2 | C4 | H4 | 50.6° | 58.9° |
| O2 | C2 | C5 | H5 | 176.6° | 175.0° |
| O2 | C2 | C5 | H6 | 57.5° | 55.0° |
| O2 | C2 | C | H15 | 176.9° | 177.6° |
| C | C2 | C5 | H2 | 121.1° | 120.0° |
| C2 | C | O | H15 | 118.2° | 120.1° |
| C | C2 | C5 | O3 | 178.0° | 175.0° |
| C2 | C | C1 | H1 | 61.5° | 63.0° |
| C | C2 | C5 | H5 | 57.5° | 55.1° |
| C | C2 | C5 | H6 | 61.6° | 64.9° |
| C2 | C | O | H16 | 56.3° | 60.3° |
| C5 | C2 | C | O | 54.6° | 57.7° |
| C2 | C5 | O3 | H5 | 120.5° | 120.0° |
| C2 | C5 | O3 | H6 | 120.4° | 120.0° |
| C2 | C5 | H5 | H6 | 118.5° | 120.0° |
| C2 | C5 | O3 | H14 | 180.0° | 180.0° |
| C5 | C2 | C | H15 | 64.2° | 62.5° |
| C6 | C7 | C8 | C10 | 166.5° | 180.0° |
| C6 | C7 | C8 | C9 | 21.6° | 0.0° |
| C7 | C8 | C10 | C9 | 171.7° | 179.9° |
| C7 | C8 | C10 | C13 | 176.9° | 180.0° |
| C7 | C8 | C9 | C11 | 179.6° | 180.0° |
| C8 | C7 | C6 | H7 | 2.6° | 0.0° |
| C7 | C8 | C10 | H8 | 3.1° | 0.3° |
| C7 | C8 | C9 | H11 | 0.4° | 0.1° |
| O | C | C1 | H1 | 174.3° | 177.1° |
| O | C | C2 | H2 | 175.5° | 177.7° |
| C8 | C10 | C13 | H8 | 180.0° | 179.7° |
| C8 | C10 | C13 | F2 | 179.1° | 180.0° |
| C8 | C10 | C13 | C12 | 2.2° | 0.0° |
| C10 | C8 | C9 | C11 | 8.6° | 0.1° |
| C10 | C8 | C9 | H11 | 171.4° | 180.0° |
| C10 | C13 | F2 | C12 | 176.8° | 180.0° |
| C13 | C10 | C8 | C9 | 5.2° | 0.1° |
| C10 | C13 | C12 | C11 | 3.0° | 0.0° |
| C10 | C13 | C12 | F1 | 179.5° | 180.0° |
| F2 | C13 | C12 | C11 | 179.9° | 180.0° |
| F2 | C13 | C12 | F1 | 3.6° | 0.0° |
| F2 | C13 | C10 | H8 | 1.0° | 0.3° |
| O3 | C5 | C2 | H2 | 56.8° | 55.0° |
| O3 | C5 | H5 | H6 | 118.6° | 120.0° |
| C8 | C9 | C11 | H11 | 180.0° | 179.9° |
| C8 | C9 | C11 | C12 | 9.7° | 0.1° |
| C8 | C9 | C11 | F | 178.9° | 179.9° |
| C9 | C8 | C10 | H8 | 174.9° | 179.6° |
| C13 | C12 | C11 | C9 | 6.9° | 0.0° |
| C13 | C12 | C11 | F1 | 176.3° | 180.0° |
| C13 | C12 | C11 | F | 178.8° | 180.0° |
| C12 | C13 | C10 | H8 | 177.8° | 179.7° |
| C9 | C11 | C12 | F | 171.9° | 180.0° |
| C9 | C11 | C12 | F1 | 176.8° | 180.0° |
| C12 | C11 | C9 | H11 | 170.4° | 179.9° |
| F1 | C12 | C11 | F | 4.9° | 0.1° |
| F | C11 | C9 | H11 | 1.1° | 0.0° |
| H1 | C1 | C3 | H3 | 179.1° | 177.1° |
| H1 | C1 | C | H15 | 55.5° | 57.0° |
| H2 | C2 | C5 | H5 | 63.6° | 65.0° |
| H2 | C2 | C5 | H6 | 177.3° | 175.0° |
| H2 | C2 | C | H15 | 56.7° | 57.6° |
| H3 | C3 | C4 | H4 | 176.6° | 177.7° |
| H3 | C3 | O1 | H17 | 59.8° | 60.0° |
| H5 | C5 | O3 | H14 | 59.6° | 60.0° |
| H6 | C5 | O3 | H14 | 59.5° | 60.0° |
| H9 | C14 | C15 | H10 | 0.7° | 0.2° |
| H10 | C15 | C16 | H13 | 0.8° | 0.1° |
| H15 | C | O | H16 | 61.9° | 59.9° |
