KBH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C8 | sing | 1.35Å | 1.35Å | |
| C9 | C8 | doub | 1.39Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.37Å | Aromatic |
| C10 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.48Å | 1.49Å | |
| C2 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
| O1 | C | doub | 1.21Å | 1.23Å | |
| C1 | C | sing | 1.47Å | 1.49Å | |
| C1 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C | O | sing | 1.35Å | 1.30Å | |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | S | sing | 1.76Å | 1.78Å | |
| O3 | S | doub | 1.42Å | 1.42Å | |
| S | O2 | doub | 1.42Å | 1.42Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| O | H8 | sing | 0.97Å | 0.95Å | |
| S | F1 | sing | 1.61Å | 1.70Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C8 | C9 | 118.4° | 119.9° |
| F | C8 | C7 | 118.5° | 119.9° |
| C8 | C9 | C10 | 118.2° | 120.1° |
| C9 | C8 | C7 | 123.1° | 120.2° |
| C8 | C9 | H4 | 120.9° | 120.0° |
| C9 | C10 | C5 | 121.3° | 119.9° |
| C10 | C9 | H4 | 120.9° | 119.9° |
| C9 | C10 | H5 | 119.3° | 120.0° |
| C8 | C7 | C6 | 118.1° | 120.1° |
| C8 | C7 | H3 | 120.9° | 119.9° |
| C10 | C5 | C6 | 118.0° | 119.8° |
| C10 | C5 | C4 | 120.9° | 120.1° |
| C5 | C10 | H5 | 119.3° | 120.1° |
| C2 | C3 | C4 | 122.0° | 120.0° |
| C3 | C2 | C1 | 120.6° | 120.0° |
| C3 | C2 | H1 | 119.7° | 120.0° |
| C2 | C3 | H2 | 119.0° | 120.0° |
| C3 | C4 | C5 | 117.2° | 120.0° |
| C3 | C4 | C11 | 116.7° | 120.1° |
| C4 | C3 | H2 | 119.0° | 120.0° |
| C7 | C6 | C5 | 121.1° | 119.9° |
| C6 | C7 | H3 | 120.9° | 119.9° |
| C7 | C6 | H7 | 119.5° | 120.1° |
| C6 | C5 | C4 | 121.0° | 120.1° |
| C5 | C6 | H7 | 119.4° | 120.0° |
| C5 | C4 | C11 | 126.1° | 120.0° |
| C2 | C1 | C | 120.6° | 120.1° |
| C2 | C1 | C12 | 118.9° | 119.9° |
| C1 | C2 | H1 | 119.7° | 120.0° |
| C4 | C11 | C12 | 121.2° | 120.0° |
| C4 | C11 | S | 123.7° | 120.0° |
| O1 | C | C1 | 122.2° | 120.1° |
| O1 | C | O | 123.6° | 119.9° |
| C | C1 | C12 | 120.5° | 120.0° |
| C1 | C | O | 114.2° | 120.0° |
| C1 | C12 | C11 | 120.5° | 120.0° |
| C1 | C12 | H6 | 119.7° | 120.0° |
| C | O | H8 | 109.5° | 117.1° |
| C12 | C11 | S | 115.1° | 120.0° |
| C11 | C12 | H6 | 119.8° | 120.0° |
| C11 | S | O3 | 110.5° | 106.4° |
| C11 | S | O2 | 108.4° | 106.4° |
| C11 | S | F1 | 103.0° | 107.2° |
| O3 | S | O2 | 118.2° | 123.1° |
| O3 | S | F1 | 104.7° | 106.4° |
| O2 | S | F1 | 111.0° | 106.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C8 | C9 | C7 | 179.4° | 180.0° |
| F | C8 | C9 | C10 | 179.5° | 180.0° |
| F | C8 | C7 | C6 | 179.1° | 180.0° |
| F | C8 | C7 | H3 | 0.9° | 0.2° |
| F | C8 | C9 | H4 | 0.5° | 0.0° |
| C8 | C9 | C10 | H4 | 180.0° | 180.0° |
| C8 | C9 | C10 | C5 | 0.1° | 0.1° |
| C9 | C8 | C7 | C6 | 0.3° | 0.0° |
| C9 | C8 | C7 | H3 | 179.7° | 179.8° |
| C8 | C9 | C10 | H5 | 179.9° | 180.0° |
| C10 | C9 | C8 | C7 | 1.1° | 0.0° |
| C9 | C10 | C5 | H5 | 180.0° | 179.9° |
| C9 | C10 | C5 | C6 | 2.3° | 0.1° |
| C9 | C10 | C5 | C4 | 179.8° | 180.0° |
| C8 | C7 | C6 | H3 | 180.0° | 179.8° |
| C8 | C7 | C6 | C5 | 2.8° | 0.0° |
| C7 | C8 | C9 | H4 | 178.9° | 180.0° |
| C8 | C7 | C6 | H7 | 177.2° | 179.7° |
| C10 | C5 | C4 | C3 | 98.2° | 57.0° |
| C10 | C5 | C6 | C7 | 3.7° | 0.1° |
| C10 | C5 | C6 | C4 | 177.5° | 180.0° |
| C10 | C5 | C4 | C11 | 81.2° | 122.8° |
| C5 | C10 | C9 | H4 | 179.9° | 180.0° |
| C10 | C5 | C6 | H7 | 176.3° | 179.7° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 178.0° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | C11 | 2.5° | 0.2° |
| C3 | C2 | C1 | C | 178.8° | 180.0° |
| C3 | C2 | C1 | C12 | 1.5° | 0.3° |
| C3 | C4 | C5 | C6 | 79.2° | 123.0° |
| C3 | C4 | C5 | C11 | 179.5° | 179.8° |
| C4 | C3 | C2 | C1 | 2.0° | 0.1° |
| C3 | C4 | C11 | C12 | 2.6° | 0.2° |
| C3 | C4 | C11 | S | 179.5° | 179.7° |
| C4 | C3 | C2 | H1 | 178.0° | 180.0° |
| C7 | C6 | C5 | H7 | 180.0° | 179.8° |
| C7 | C6 | C5 | C4 | 178.8° | 180.0° |
| C6 | C5 | C4 | C11 | 101.3° | 57.3° |
| C5 | C6 | C7 | H3 | 177.3° | 179.8° |
| C6 | C5 | C10 | H5 | 177.7° | 180.0° |
| C5 | C4 | C11 | C12 | 177.9° | 180.0° |
| C5 | C4 | C11 | S | 0.0° | 0.0° |
| C5 | C4 | C3 | H2 | 2.0° | 0.0° |
| C4 | C5 | C10 | H5 | 0.2° | 0.0° |
| C4 | C5 | C6 | H7 | 1.3° | 0.3° |
| C2 | C1 | C | O1 | 0.1° | 179.7° |
| C2 | C1 | C | C12 | 179.7° | 179.6° |
| C2 | C1 | C | O | 178.7° | 0.3° |
| C2 | C1 | C12 | C11 | 1.7° | 0.3° |
| C1 | C2 | C3 | H2 | 178.0° | 179.9° |
| C2 | C1 | C12 | H6 | 178.3° | 179.7° |
| C4 | C11 | C12 | C1 | 2.3° | 0.0° |
| C4 | C11 | C12 | S | 178.0° | 180.0° |
| C4 | C11 | S | O3 | 22.5° | 143.2° |
| C4 | C11 | S | O2 | 153.5° | 83.9° |
| C11 | C4 | C3 | H2 | 177.5° | 179.8° |
| C4 | C11 | C12 | H6 | 177.7° | 180.0° |
| C4 | C11 | S | F1 | 88.9° | 29.7° |
| O1 | C | C1 | O | 178.8° | 180.0° |
| O1 | C | C1 | C12 | 179.8° | 0.0° |
| O1 | C | O | H8 | 0.0° | 0.1° |
| C | C1 | C12 | C11 | 178.6° | 180.0° |
| C | C1 | C2 | H1 | 1.2° | 0.1° |
| C | C1 | C12 | H6 | 1.3° | 0.1° |
| C1 | C | O | H8 | 178.8° | 180.0° |
| C12 | C1 | C | O | 1.0° | 180.0° |
| C1 | C12 | C11 | H6 | 180.0° | 179.9° |
| C1 | C12 | C11 | S | 179.7° | 180.0° |
| C12 | C1 | C2 | H1 | 178.5° | 179.8° |
| C12 | C11 | S | O3 | 159.5° | 36.8° |
| C12 | C11 | S | O2 | 28.5° | 96.1° |
| C12 | C11 | S | F1 | 89.1° | 150.3° |
| C11 | S | O3 | O2 | 125.7° | 123.0° |
| C11 | S | O3 | F1 | 110.2° | 114.1° |
| C11 | S | O2 | F1 | 112.4° | 114.1° |
| S | C11 | C12 | H6 | 0.3° | 0.0° |
| O3 | S | O2 | F1 | 120.9° | 122.9° |
| H1 | C2 | C3 | H2 | 2.0° | 0.0° |
| H3 | C7 | C6 | H7 | 2.7° | 0.0° |
| H4 | C9 | C10 | H5 | 0.1° | 0.1° |
