BKH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| CL | C14 | sing | 1.74Å | 1.73Å | |
| C14 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| S | C17 | sing | 1.76Å | 1.76Å | |
| S | C4 | sing | 1.81Å | 1.83Å | |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | CL1 | sing | 1.74Å | 1.73Å | |
| N1 | N2 | doub | 1.29Å | 1.38Å | Aromatic |
| N1 | N | sing | 1.29Å | 1.34Å | Aromatic |
| O1 | C3 | sing | 1.43Å | 1.42Å | |
| N2 | C7 | sing | 1.34Å | 1.32Å | Aromatic |
| C4 | C3 | sing | 1.53Å | 1.56Å | |
| C4 | O2 | sing | 1.43Å | 1.44Å | |
| C1 | N | sing | 1.47Å | 1.46Å | |
| C1 | C3 | sing | 1.53Å | 1.55Å | |
| C1 | C | sing | 1.53Å | 1.55Å | |
| N | C6 | sing | 1.35Å | 1.37Å | Aromatic |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C2 | C | sing | 1.53Å | 1.56Å | |
| C2 | C5 | sing | 1.53Å | 1.55Å | |
| C7 | C6 | doub | 1.37Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.50Å | |
| C | O | sing | 1.43Å | 1.42Å | |
| C10 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| F2 | C13 | sing | 1.35Å | 1.35Å | |
| O3 | C5 | sing | 1.43Å | 1.42Å | |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | F1 | sing | 1.35Å | 1.35Å | |
| C11 | F | sing | 1.35Å | 1.35Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C | HXT | sing | 1.09Å | 1.10Å | |
| O | HO | sing | 0.97Å | 0.95Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 120.3° | 120.1° |
| C15 | C16 | C17 | 119.8° | 120.0° |
| C16 | C15 | H15 | 119.9° | 120.0° |
| C15 | C16 | H16 | 120.1° | 120.0° |
| C15 | C14 | CL | 118.7° | 120.0° |
| C15 | C14 | C19 | 119.8° | 120.1° |
| C14 | C15 | H15 | 119.9° | 119.9° |
| C16 | C17 | S | 119.8° | 120.1° |
| C16 | C17 | C18 | 120.2° | 119.9° |
| C17 | C16 | H16 | 120.1° | 120.0° |
| CL | C14 | C19 | 121.5° | 119.9° |
| C14 | C19 | C18 | 119.8° | 120.0° |
| C14 | C19 | CL1 | 121.2° | 120.0° |
| C17 | S | C4 | 105.4° | 103.0° |
| S | C17 | C18 | 120.0° | 120.0° |
| S | C4 | C3 | 114.3° | 109.5° |
| S | C4 | O2 | 110.0° | 109.5° |
| S | C4 | H4 | 104.8° | 109.4° |
| C17 | C18 | C19 | 120.1° | 119.9° |
| C17 | C18 | H18 | 119.9° | 120.1° |
| C18 | C19 | CL1 | 118.9° | 120.0° |
| C19 | C18 | H18 | 120.0° | 120.0° |
| N2 | N1 | N | 106.8° | 110.4° |
| N1 | N2 | C7 | 109.1° | 108.8° |
| N1 | N | C1 | 119.5° | 125.7° |
| N1 | N | C6 | 109.9° | 108.5° |
| O1 | C3 | C4 | 111.4° | 109.5° |
| O1 | C3 | C1 | 113.5° | 109.5° |
| O1 | C3 | H3 | 108.4° | 109.6° |
| C3 | O1 | HO1 | 109.5° | 114.0° |
| N2 | C7 | C6 | 108.6° | 106.1° |
| N2 | C7 | C8 | 122.4° | 127.0° |
| C3 | C4 | O2 | 111.0° | 109.5° |
| C4 | C3 | C1 | 109.5° | 109.2° |
| C4 | C3 | H3 | 106.8° | 109.5° |
| C3 | C4 | H4 | 107.4° | 109.5° |
| C4 | O2 | C2 | 116.3° | 114.1° |
| O2 | C4 | H4 | 109.0° | 109.5° |
| N | C1 | C3 | 113.0° | 109.5° |
| N | C1 | C | 112.5° | 109.5° |
| C1 | N | C6 | 130.5° | 125.7° |
| N | C1 | H1 | 107.4° | 109.6° |
| C3 | C1 | C | 110.5° | 109.0° |
| C1 | C3 | H3 | 106.9° | 109.5° |
| C3 | C1 | H1 | 106.4° | 109.5° |
| C1 | C | C2 | 109.8° | 109.2° |
| C1 | C | O | 112.6° | 109.5° |
| C1 | C | HXT | 107.2° | 109.6° |
| C | C1 | H1 | 106.5° | 109.6° |
| N | C6 | C7 | 105.6° | 106.0° |
| N | C6 | H6 | 127.2° | 127.0° |
| O2 | C2 | C | 110.2° | 109.4° |
| O2 | C2 | C5 | 111.1° | 109.5° |
| O2 | C2 | H2 | 108.3° | 109.5° |
| C | C2 | C5 | 112.9° | 109.5° |
| C2 | C | O | 111.1° | 109.5° |
| C | C2 | H2 | 107.0° | 109.5° |
| C2 | C | HXT | 107.1° | 109.5° |
| C2 | C5 | O3 | 111.9° | 109.5° |
| C2 | C5 | H51 | 108.8° | 109.5° |
| C2 | C5 | H52 | 108.8° | 109.5° |
| C5 | C2 | H2 | 107.1° | 109.5° |
| C6 | C7 | C8 | 129.0° | 126.9° |
| C7 | C6 | H6 | 127.2° | 126.9° |
| C7 | C8 | C10 | 120.8° | 120.0° |
| C7 | C8 | C9 | 120.4° | 120.1° |
| O | C | HXT | 108.7° | 109.5° |
| C | O | HO | 109.5° | 114.0° |
| C8 | C10 | C13 | 120.8° | 119.9° |
| C10 | C8 | C9 | 118.7° | 119.9° |
| C8 | C10 | H10 | 119.6° | 120.0° |
| C10 | C13 | F2 | 119.7° | 120.0° |
| C10 | C13 | C12 | 120.0° | 120.1° |
| C13 | C10 | H10 | 119.6° | 120.1° |
| F2 | C13 | C12 | 120.3° | 119.9° |
| O3 | C5 | H51 | 108.9° | 109.5° |
| O3 | C5 | H52 | 108.9° | 109.5° |
| C5 | O3 | HO3 | 109.5° | 114.0° |
| C8 | C9 | C11 | 120.5° | 119.9° |
| C8 | C9 | H9 | 119.7° | 120.1° |
| C13 | C12 | C11 | 119.7° | 120.2° |
| C13 | C12 | F1 | 120.1° | 119.9° |
| C9 | C11 | C12 | 120.2° | 120.0° |
| C9 | C11 | F | 119.8° | 120.0° |
| C11 | C9 | H9 | 119.7° | 120.0° |
| C11 | C12 | F1 | 120.2° | 119.9° |
| C12 | C11 | F | 120.0° | 120.0° |
| H51 | C5 | H52 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H15 | 180.0° | 179.8° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C16 | C15 | C14 | CL | 179.7° | 180.0° |
| C16 | C15 | C14 | C19 | 0.1° | 0.0° |
| C15 | C16 | C17 | S | 179.5° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C15 | C14 | CL | C19 | 179.7° | 180.0° |
| C15 | C14 | C19 | C18 | 0.1° | 0.0° |
| C15 | C14 | C19 | CL1 | 179.7° | 180.0° |
| C14 | C15 | C16 | H16 | 180.0° | 180.0° |
| C16 | C17 | S | C18 | 179.5° | 179.9° |
| C16 | C17 | S | C4 | 85.7° | 0.1° |
| C16 | C17 | C18 | C19 | 0.0° | 0.1° |
| C17 | C16 | C15 | H15 | 179.9° | 179.8° |
| C16 | C17 | C18 | H18 | 180.0° | 180.0° |
| CL | C14 | C19 | C18 | 179.7° | 180.0° |
| CL | C14 | C19 | CL1 | 0.1° | 0.0° |
| CL | C14 | C15 | H15 | 0.4° | 0.2° |
| C14 | C19 | C18 | C17 | 0.0° | 0.1° |
| C14 | C19 | C18 | CL1 | 179.6° | 179.9° |
| C19 | C14 | C15 | H15 | 179.9° | 179.8° |
| C14 | C19 | C18 | H18 | 180.0° | 180.0° |
| S | C17 | C18 | C19 | 179.5° | 180.0° |
| C17 | S | C4 | C3 | 179.6° | 170.0° |
| C17 | S | C4 | O2 | 54.8° | 70.0° |
| C17 | S | C4 | H4 | 62.2° | 50.0° |
| S | C17 | C18 | H18 | 0.5° | 0.1° |
| S | C17 | C16 | H16 | 0.5° | 0.0° |
| C4 | S | C17 | C18 | 94.8° | 180.0° |
| S | C4 | C3 | O1 | 55.1° | 57.7° |
| S | C4 | C3 | O2 | 125.1° | 120.0° |
| S | C4 | C3 | H4 | 115.8° | 120.0° |
| S | C4 | O2 | H4 | 114.4° | 120.0° |
| S | C4 | C3 | C1 | 71.3° | 177.6° |
| S | C4 | O2 | C2 | 70.3° | 178.8° |
| S | C4 | C3 | H3 | 173.3° | 62.5° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | CL1 | 179.6° | 180.0° |
| C18 | C17 | C16 | H16 | 180.0° | 180.0° |
| CL1 | C19 | C18 | H18 | 0.4° | 0.1° |
| N2 | N1 | N | C1 | 178.5° | 179.9° |
| N2 | N1 | N | C6 | 0.1° | 0.1° |
| N1 | N2 | C7 | C6 | 0.2° | 0.2° |
| N1 | N2 | C7 | C8 | 179.7° | 179.8° |
| N | N1 | N2 | C7 | 0.2° | 0.1° |
| N1 | N | C1 | C6 | 178.3° | 180.0° |
| N1 | N | C1 | C3 | 114.2° | 147.0° |
| N1 | N | C1 | C | 119.8° | 27.5° |
| N1 | N | C6 | C7 | 0.0° | 0.2° |
| N1 | N | C6 | H6 | 180.0° | 179.9° |
| N1 | N | C1 | H1 | 3.0° | 92.8° |
| O1 | C3 | C4 | C1 | 126.4° | 119.9° |
| O1 | C3 | C4 | H3 | 118.2° | 120.2° |
| O1 | C3 | C4 | O2 | 179.8° | 62.3° |
| O1 | C3 | C1 | N | 53.2° | 177.2° |
| O1 | C3 | C1 | H3 | 119.5° | 120.2° |
| O1 | C3 | C1 | C | 179.8° | 63.0° |
| O1 | C3 | C4 | H4 | 60.7° | 177.6° |
| O1 | C3 | C1 | H1 | 64.6° | 57.0° |
| N2 | C7 | C6 | N | 0.2° | 0.3° |
| N2 | C7 | C6 | C8 | 179.4° | 180.0° |
| N2 | C7 | C8 | C10 | 19.8° | 0.0° |
| N2 | C7 | C8 | C9 | 159.9° | 180.0° |
| N2 | C7 | C6 | H6 | 179.8° | 179.9° |
| C3 | C4 | O2 | H4 | 118.1° | 120.1° |
| C4 | C3 | C1 | N | 178.4° | 62.9° |
| C4 | C3 | C1 | H3 | 115.3° | 119.9° |
| C4 | C3 | C1 | C | 54.5° | 57.0° |
| C3 | C4 | O2 | C2 | 57.2° | 61.2° |
| C4 | C3 | O1 | HO1 | 180.0° | 60.2° |
| C4 | C3 | C1 | H1 | 60.7° | 176.9° |
| O2 | C4 | C3 | C1 | 53.8° | 57.6° |
| C4 | O2 | C2 | C | 57.4° | 61.2° |
| C4 | O2 | C2 | C5 | 176.7° | 58.8° |
| C4 | O2 | C2 | H2 | 59.3° | 178.9° |
| O2 | C4 | C3 | H3 | 61.6° | 177.5° |
| N | C1 | C3 | C | 127.1° | 119.8° |
| N | C1 | C3 | H1 | 117.7° | 120.2° |
| N | C1 | C | H1 | 117.4° | 120.3° |
| N | C1 | C | C2 | 177.3° | 62.9° |
| C1 | N | C6 | C7 | 178.5° | 179.8° |
| N | C1 | C | O | 58.3° | 57.0° |
| C1 | N | C6 | H6 | 1.5° | 0.1° |
| N | C1 | C3 | H3 | 66.3° | 57.0° |
| N | C1 | C | HXT | 61.3° | 177.1° |
| C3 | C1 | C | H1 | 115.2° | 119.9° |
| C3 | C1 | N | C6 | 64.2° | 33.0° |
| C3 | C1 | C | C2 | 55.3° | 57.0° |
| C3 | C1 | C | O | 69.1° | 176.8° |
| C1 | C3 | C4 | H4 | 172.9° | 62.4° |
| C3 | C1 | C | HXT | 171.3° | 63.0° |
| C1 | C3 | O1 | HO1 | 55.8° | 179.9° |
| C | C1 | N | C6 | 61.9° | 152.5° |
| C1 | C | C2 | O2 | 54.6° | 57.6° |
| C1 | C | C2 | O | 125.3° | 119.9° |
| C1 | C | C2 | HXT | 116.1° | 120.0° |
| C1 | C | C2 | C5 | 179.5° | 62.3° |
| C1 | C | O | HXT | 118.6° | 120.2° |
| C1 | C | C2 | H2 | 63.0° | 177.6° |
| C | C1 | C3 | H3 | 60.8° | 176.9° |
| C1 | C | O | HO | 180.0° | 179.7° |
| N | C6 | C7 | H6 | 180.0° | 179.7° |
| N | C6 | C7 | C8 | 179.5° | 179.8° |
| C6 | N | C1 | H1 | 178.7° | 87.3° |
| O2 | C2 | C | C5 | 124.9° | 119.9° |
| O2 | C2 | C | H2 | 117.6° | 120.0° |
| O2 | C2 | C5 | H2 | 118.1° | 120.1° |
| O2 | C2 | C | O | 70.7° | 177.5° |
| O2 | C2 | C5 | O3 | 64.1° | 67.0° |
| O2 | C2 | C5 | H51 | 175.6° | 173.0° |
| O2 | C2 | C5 | H52 | 56.3° | 53.0° |
| C2 | O2 | C4 | H4 | 175.3° | 58.9° |
| O2 | C2 | C | HXT | 170.7° | 62.4° |
| C | C2 | C5 | H2 | 117.5° | 120.1° |
| C2 | C | O | HXT | 117.6° | 120.1° |
| C | C2 | C5 | O3 | 171.5° | 173.1° |
| C | C2 | C5 | H51 | 51.2° | 53.1° |
| C | C2 | C5 | H52 | 68.1° | 66.9° |
| C2 | C | O | HO | 56.2° | 60.0° |
| C2 | C | C1 | H1 | 59.9° | 176.9° |
| C5 | C2 | C | O | 54.2° | 57.6° |
| C2 | C5 | O3 | H51 | 120.4° | 120.0° |
| C2 | C5 | O3 | H52 | 120.3° | 120.0° |
| C2 | C5 | H51 | H52 | 118.9° | 120.1° |
| C2 | C5 | O3 | HO3 | 180.0° | 179.9° |
| C5 | C2 | C | HXT | 64.5° | 177.6° |
| C6 | C7 | C8 | C10 | 159.5° | 180.0° |
| C6 | C7 | C8 | C9 | 20.8° | 0.0° |
| C7 | C8 | C10 | C9 | 179.7° | 180.0° |
| C7 | C8 | C10 | C13 | 179.4° | 180.0° |
| C7 | C8 | C9 | C11 | 179.2° | 179.9° |
| C7 | C8 | C10 | H10 | 0.6° | 0.0° |
| C7 | C8 | C9 | H9 | 0.8° | 0.0° |
| C8 | C7 | C6 | H6 | 0.5° | 0.1° |
| O | C | C2 | H2 | 171.7° | 62.5° |
| O | C | C1 | H1 | 175.7° | 63.3° |
| C8 | C10 | C13 | H10 | 180.0° | 180.0° |
| C8 | C10 | C13 | F2 | 179.9° | 179.7° |
| C8 | C10 | C13 | C12 | 0.2° | 0.0° |
| C10 | C8 | C9 | C11 | 0.5° | 0.1° |
| C10 | C8 | C9 | H9 | 179.5° | 179.9° |
| C10 | C13 | F2 | C12 | 179.9° | 179.7° |
| C13 | C10 | C8 | C9 | 0.3° | 0.0° |
| C10 | C13 | C12 | C11 | 0.4° | 0.1° |
| C10 | C13 | C12 | F1 | 179.9° | 180.0° |
| F2 | C13 | C12 | C11 | 179.7° | 179.8° |
| F2 | C13 | C12 | F1 | 0.0° | 0.3° |
| F2 | C13 | C10 | H10 | 0.1° | 0.3° |
| O3 | C5 | H51 | H52 | 118.9° | 120.0° |
| O3 | C5 | C2 | H2 | 54.1° | 53.0° |
| C8 | C9 | C11 | H9 | 180.0° | 179.9° |
| C8 | C9 | C11 | C12 | 0.3° | 0.1° |
| C8 | C9 | C11 | F | 179.6° | 180.0° |
| C9 | C8 | C10 | H10 | 179.8° | 180.0° |
| C13 | C12 | C11 | C9 | 0.1° | 0.1° |
| C13 | C12 | C11 | F1 | 179.7° | 179.9° |
| C13 | C12 | C11 | F | 179.9° | 180.0° |
| C12 | C13 | C10 | H10 | 179.8° | 180.0° |
| C9 | C11 | C12 | F | 179.9° | 179.9° |
| C9 | C11 | C12 | F1 | 179.8° | 180.0° |
| C12 | C11 | C9 | H9 | 179.7° | 180.0° |
| F1 | C12 | C11 | F | 0.2° | 0.0° |
| F | C11 | C9 | H9 | 0.3° | 0.1° |
| H15 | C15 | C16 | H16 | 0.0° | 0.2° |
| H51 | C5 | C2 | H2 | 66.3° | 66.9° |
| H51 | C5 | O3 | HO3 | 59.6° | 60.0° |
| H52 | C5 | C2 | H2 | 174.4° | 173.0° |
| H52 | C5 | O3 | HO3 | 59.7° | 60.0° |
| H2 | C2 | C | HXT | 53.1° | 57.5° |
| H3 | C3 | C4 | H4 | 57.5° | 57.4° |
| H3 | C3 | O1 | HO1 | 62.8° | 60.0° |
| H3 | C3 | C1 | H1 | 176.0° | 63.2° |
| HXT | C | O | HO | 61.4° | 60.1° |
| HXT | C | C1 | H1 | 56.1° | 56.9° |
