KT6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | N17 | sing | 1.46Å | 1.46Å | |
| C19 | O20 | sing | 1.43Å | 1.41Å | |
| N17 | C16 | sing | 1.35Å | 1.42Å | |
| C16 | O21 | doub | 1.22Å | 1.20Å | |
| C16 | C15 | sing | 1.47Å | 1.51Å | |
| S07 | C08 | sing | 1.76Å | 1.81Å | |
| C15 | C08 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.37Å | Aromatic |
| C14 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | CL13 | sing | 1.74Å | 1.76Å | |
| C10 | CL11 | sing | 1.74Å | 1.76Å | |
| C09 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.09Å | 1.10Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| N17 | H7 | sing | 0.97Å | 1.00Å | |
| O20 | H8 | sing | 0.97Å | 0.95Å | |
| S07 | H9 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | N17 | 112.3° | 109.5° |
| C18 | C19 | O20 | 106.2° | 109.5° |
| C19 | C18 | H3 | 108.8° | 109.4° |
| C19 | C18 | H4 | 108.7° | 109.5° |
| C18 | C19 | H5 | 110.3° | 109.5° |
| C18 | C19 | H6 | 110.3° | 109.4° |
| C18 | N17 | C16 | 118.0° | 120.0° |
| N17 | C18 | H3 | 108.8° | 109.5° |
| N17 | C18 | H4 | 108.8° | 109.5° |
| C18 | N17 | H7 | 121.0° | 120.0° |
| O20 | C19 | H5 | 110.3° | 109.5° |
| O20 | C19 | H6 | 110.3° | 109.5° |
| C19 | O20 | H8 | 109.5° | 114.0° |
| N17 | C16 | O21 | 120.8° | 120.0° |
| N17 | C16 | C15 | 123.9° | 120.0° |
| C16 | N17 | H7 | 121.0° | 120.0° |
| O21 | C16 | C15 | 115.2° | 120.0° |
| C16 | C15 | C08 | 126.2° | 120.2° |
| C16 | C15 | C14 | 113.6° | 120.2° |
| S07 | C08 | C15 | 124.3° | 120.2° |
| S07 | C08 | C09 | 115.3° | 120.1° |
| C08 | S07 | H9 | 102.0° | 103.0° |
| C08 | C15 | C14 | 120.2° | 119.6° |
| C15 | C08 | C09 | 120.3° | 119.7° |
| C15 | C14 | C12 | 118.8° | 120.0° |
| C15 | C14 | H2 | 120.6° | 120.0° |
| C08 | C09 | C10 | 118.6° | 120.1° |
| C08 | C09 | H1 | 120.7° | 120.0° |
| C14 | C12 | C10 | 120.3° | 120.3° |
| C14 | C12 | CL13 | 118.8° | 119.8° |
| C12 | C14 | H2 | 120.6° | 120.0° |
| C09 | C10 | C12 | 121.7° | 120.4° |
| C09 | C10 | CL11 | 118.2° | 119.8° |
| C10 | C09 | H1 | 120.7° | 119.9° |
| C10 | C12 | CL13 | 120.9° | 119.9° |
| C12 | C10 | CL11 | 120.1° | 119.8° |
| H3 | C18 | H4 | 109.5° | 109.5° |
| H5 | C19 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | N17 | H3 | 120.4° | 120.0° |
| C19 | C18 | N17 | H4 | 120.4° | 120.0° |
| C18 | C19 | O20 | H5 | 119.5° | 120.1° |
| C18 | C19 | O20 | H6 | 119.5° | 120.0° |
| C19 | C18 | N17 | C16 | 78.9° | 180.0° |
| C19 | C18 | H3 | H4 | 118.7° | 120.0° |
| C18 | C19 | H5 | H6 | 121.5° | 120.0° |
| C19 | C18 | N17 | H7 | 101.1° | 0.1° |
| C18 | C19 | O20 | H8 | 40.7° | 179.9° |
| N17 | C18 | C19 | O20 | 95.6° | 65.0° |
| C18 | N17 | C16 | H7 | 180.0° | 179.9° |
| C18 | N17 | C16 | O21 | 6.0° | 0.0° |
| C18 | N17 | C16 | C15 | 177.9° | 180.0° |
| N17 | C18 | H3 | H4 | 118.7° | 120.0° |
| N17 | C18 | C19 | H5 | 144.9° | 175.0° |
| N17 | C18 | C19 | H6 | 23.9° | 55.0° |
| O20 | C19 | C18 | H3 | 143.9° | 175.0° |
| O20 | C19 | C18 | H4 | 24.8° | 55.0° |
| O20 | C19 | H5 | H6 | 121.5° | 120.0° |
| N17 | C16 | O21 | C15 | 176.4° | 180.0° |
| N17 | C16 | C15 | C08 | 51.1° | 180.0° |
| N17 | C16 | C15 | C14 | 130.6° | 0.2° |
| C16 | N17 | C18 | H3 | 160.6° | 60.0° |
| C16 | N17 | C18 | H4 | 41.5° | 60.0° |
| O21 | C16 | C15 | C08 | 125.1° | 0.0° |
| O21 | C16 | C15 | C14 | 53.1° | 179.8° |
| O21 | C16 | N17 | H7 | 174.0° | 180.0° |
| C16 | C15 | C08 | S07 | 2.1° | 0.2° |
| C16 | C15 | C08 | C14 | 178.1° | 179.8° |
| C16 | C15 | C08 | C09 | 177.7° | 180.0° |
| C16 | C15 | C14 | C12 | 176.7° | 180.0° |
| C16 | C15 | C14 | H2 | 3.3° | 0.2° |
| C15 | C16 | N17 | H7 | 2.0° | 0.0° |
| S07 | C08 | C15 | C09 | 179.9° | 179.8° |
| S07 | C08 | C15 | C14 | 179.8° | 180.0° |
| S07 | C08 | C09 | C10 | 179.4° | 179.7° |
| S07 | C08 | C09 | H1 | 0.6° | 0.2° |
| C08 | C15 | C14 | C12 | 1.6° | 0.2° |
| C15 | C08 | C09 | C10 | 0.5° | 0.0° |
| C15 | C08 | C09 | H1 | 179.5° | 180.0° |
| C08 | C15 | C14 | H2 | 178.4° | 180.0° |
| C15 | C08 | S07 | H9 | 180.0° | 90.0° |
| C14 | C15 | C08 | C09 | 0.4° | 0.2° |
| C15 | C14 | C12 | H2 | 180.0° | 179.8° |
| C15 | C14 | C12 | C10 | 1.9° | 0.0° |
| C15 | C14 | C12 | CL13 | 178.8° | 180.0° |
| C08 | C09 | C10 | H1 | 180.0° | 179.9° |
| C08 | C09 | C10 | C12 | 0.2° | 0.3° |
| C08 | C09 | C10 | CL11 | 177.8° | 180.0° |
| C09 | C08 | S07 | H9 | 0.1° | 89.8° |
| C14 | C12 | C10 | C09 | 1.1° | 0.3° |
| C14 | C12 | C10 | CL13 | 179.2° | 180.0° |
| C14 | C12 | C10 | CL11 | 179.0° | 180.0° |
| C09 | C10 | C12 | CL11 | 177.9° | 179.7° |
| C09 | C10 | C12 | CL13 | 179.7° | 179.7° |
| C12 | C10 | C09 | H1 | 179.8° | 179.8° |
| C10 | C12 | C14 | H2 | 178.1° | 179.8° |
| CL13 | C12 | C10 | CL11 | 1.8° | 0.0° |
| CL13 | C12 | C14 | H2 | 1.2° | 0.2° |
| CL11 | C10 | C09 | H1 | 2.2° | 0.1° |
| H3 | C18 | C19 | H5 | 24.4° | 55.0° |
| H3 | C18 | C19 | H6 | 96.6° | 65.0° |
| H3 | C18 | N17 | H7 | 19.3° | 120.0° |
| H4 | C18 | C19 | H5 | 94.7° | 65.0° |
| H4 | C18 | C19 | H6 | 144.3° | 175.0° |
| H4 | C18 | N17 | H7 | 138.5° | 120.0° |
| H5 | C19 | O20 | H8 | 160.2° | 60.0° |
| H6 | C19 | O20 | H8 | 78.8° | 60.0° |
