TKX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | N14 | doub | 1.31Å | 1.32Å | Aromatic |
| C13 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| N14 | C15 | sing | 1.33Å | 1.32Å | Aromatic |
| BR12 | C11 | sing | 1.89Å | 1.94Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| O17 | C16 | doub | 1.21Å | 1.19Å | |
| C15 | C16 | sing | 1.47Å | 1.53Å | |
| C15 | C09 | doub | 1.40Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | O08 | sing | 1.36Å | 1.40Å | |
| O08 | C07 | sing | 1.43Å | 1.40Å | |
| C07 | C06 | sing | 1.51Å | 1.53Å | |
| C18 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | CL21 | sing | 1.74Å | 1.79Å | |
| C04 | N02 | sing | 1.48Å | 1.45Å | |
| N02 | O03 | doub | 1.22Å | 1.18Å | |
| N02 | O01 | sing | 1.22Å | 1.40Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N14 | C13 | C11 | 120.5° | 121.1° |
| C13 | N14 | C15 | 122.2° | 121.7° |
| N14 | C13 | H2 | 119.7° | 119.4° |
| C13 | C11 | BR12 | 120.2° | 120.3° |
| C13 | C11 | C10 | 119.6° | 119.4° |
| C11 | C13 | H2 | 119.7° | 119.4° |
| N14 | C15 | C16 | 120.0° | 119.8° |
| N14 | C15 | C09 | 120.0° | 120.4° |
| BR12 | C11 | C10 | 120.2° | 120.3° |
| C11 | C10 | C09 | 117.7° | 118.5° |
| C11 | C10 | H1 | 121.1° | 120.7° |
| O17 | C16 | C15 | 120.0° | 120.0° |
| O17 | C16 | H6 | 120.0° | 120.0° |
| C16 | C15 | C09 | 120.0° | 119.8° |
| C15 | C16 | H6 | 120.0° | 120.0° |
| C15 | C09 | C10 | 120.1° | 118.9° |
| C15 | C09 | O08 | 119.9° | 120.5° |
| C10 | C09 | O08 | 120.0° | 120.6° |
| C09 | C10 | H1 | 121.2° | 120.8° |
| C09 | O08 | C07 | 114.0° | 117.0° |
| O08 | C07 | C06 | 108.4° | 109.5° |
| O08 | C07 | H4 | 109.7° | 109.5° |
| O08 | C07 | H5 | 109.7° | 109.5° |
| C07 | C06 | C18 | 119.9° | 120.0° |
| C07 | C06 | C05 | 120.1° | 120.0° |
| C06 | C07 | H4 | 109.7° | 109.5° |
| C06 | C07 | H5 | 109.7° | 109.4° |
| C06 | C18 | C19 | 119.9° | 120.0° |
| C18 | C06 | C05 | 120.0° | 120.0° |
| C06 | C18 | H7 | 120.0° | 120.0° |
| C18 | C19 | C20 | 120.0° | 120.0° |
| C19 | C18 | H7 | 120.0° | 120.0° |
| C18 | C19 | H8 | 120.0° | 120.0° |
| C06 | C05 | C04 | 120.0° | 120.0° |
| C06 | C05 | H3 | 120.0° | 120.0° |
| C19 | C20 | C04 | 120.0° | 119.9° |
| C19 | C20 | CL21 | 120.0° | 120.1° |
| C20 | C19 | H8 | 120.0° | 120.0° |
| C05 | C04 | C20 | 120.0° | 120.0° |
| C05 | C04 | N02 | 120.0° | 120.0° |
| C04 | C05 | H3 | 120.0° | 120.0° |
| C04 | C20 | CL21 | 120.0° | 120.0° |
| C20 | C04 | N02 | 120.0° | 120.0° |
| C04 | N02 | O03 | 120.0° | 120.0° |
| C04 | N02 | O01 | 120.0° | 120.0° |
| O03 | N02 | O01 | 120.0° | 120.0° |
| H4 | C07 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N14 | C13 | C11 | H2 | 180.0° | 179.7° |
| N14 | C13 | C11 | BR12 | 180.0° | 180.0° |
| N14 | C13 | C11 | C10 | 0.1° | 0.0° |
| C13 | N14 | C15 | C16 | 180.0° | 180.0° |
| C13 | N14 | C15 | C09 | 0.0° | 0.5° |
| C11 | C13 | N14 | C15 | 0.1° | 0.3° |
| C13 | C11 | BR12 | C10 | 180.0° | 180.0° |
| C13 | C11 | C10 | C09 | 0.0° | 0.0° |
| C13 | C11 | C10 | H1 | 180.0° | 179.7° |
| N14 | C15 | C16 | O17 | 26.4° | 179.5° |
| N14 | C15 | C16 | C09 | 180.0° | 179.5° |
| N14 | C15 | C09 | C10 | 0.0° | 0.5° |
| N14 | C15 | C09 | O08 | 179.9° | 179.5° |
| C15 | N14 | C13 | H2 | 179.9° | 180.0° |
| N14 | C15 | C16 | H6 | 153.6° | 0.5° |
| BR12 | C11 | C10 | C09 | 180.0° | 180.0° |
| BR12 | C11 | C10 | H1 | 0.0° | 0.2° |
| BR12 | C11 | C13 | H2 | 0.0° | 0.2° |
| C11 | C10 | C09 | C15 | 0.0° | 0.2° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C11 | C10 | C09 | O08 | 179.9° | 179.8° |
| C10 | C11 | C13 | H2 | 180.0° | 179.7° |
| O17 | C16 | C15 | H6 | 180.0° | 180.0° |
| O17 | C16 | C15 | C09 | 153.6° | 0.0° |
| C16 | C15 | C09 | C10 | 179.9° | 180.0° |
| C16 | C15 | C09 | O08 | 0.1° | 0.0° |
| C15 | C09 | C10 | O08 | 179.9° | 180.0° |
| C15 | C09 | O08 | C07 | 113.3° | 180.0° |
| C15 | C09 | C10 | H1 | 180.0° | 180.0° |
| C09 | C15 | C16 | H6 | 26.4° | 180.0° |
| C10 | C09 | O08 | C07 | 66.6° | 0.0° |
| C09 | O08 | C07 | C06 | 172.7° | 180.0° |
| O08 | C09 | C10 | H1 | 0.1° | 0.0° |
| C09 | O08 | C07 | H4 | 52.9° | 60.0° |
| C09 | O08 | C07 | H5 | 67.4° | 60.0° |
| O08 | C07 | C06 | H4 | 119.8° | 120.0° |
| O08 | C07 | C06 | H5 | 119.8° | 120.0° |
| O08 | C07 | C06 | C18 | 129.9° | 90.0° |
| O08 | C07 | C06 | C05 | 50.0° | 90.0° |
| O08 | C07 | H4 | H5 | 120.5° | 120.0° |
| C07 | C06 | C18 | C05 | 179.9° | 179.9° |
| C07 | C06 | C18 | C19 | 180.0° | 179.7° |
| C07 | C06 | C05 | C04 | 180.0° | 180.0° |
| C07 | C06 | C05 | H3 | 0.0° | 0.1° |
| C06 | C07 | H4 | H5 | 120.5° | 119.9° |
| C07 | C06 | C18 | H7 | 0.0° | 0.1° |
| C06 | C18 | C19 | H7 | 180.0° | 179.8° |
| C06 | C18 | C19 | C20 | 0.1° | 0.5° |
| C18 | C06 | C05 | C04 | 0.1° | 0.0° |
| C18 | C06 | C05 | H3 | 179.9° | 180.0° |
| C18 | C06 | C07 | H4 | 10.1° | 30.1° |
| C18 | C06 | C07 | H5 | 110.3° | 150.0° |
| C06 | C18 | C19 | H8 | 179.9° | 180.0° |
| C19 | C18 | C06 | C05 | 0.1° | 0.2° |
| C18 | C19 | C20 | H8 | 180.0° | 179.4° |
| C18 | C19 | C20 | C04 | 0.1° | 0.5° |
| C18 | C19 | C20 | CL21 | 180.0° | 179.7° |
| C06 | C05 | C04 | H3 | 180.0° | 180.0° |
| C06 | C05 | C04 | C20 | 0.1° | 0.0° |
| C06 | C05 | C04 | N02 | 180.0° | 180.0° |
| C05 | C06 | C07 | H4 | 169.9° | 150.0° |
| C05 | C06 | C07 | H5 | 69.8° | 30.1° |
| C05 | C06 | C18 | H7 | 179.9° | 180.0° |
| C19 | C20 | C04 | C05 | 0.1° | 0.3° |
| C19 | C20 | C04 | CL21 | 179.9° | 179.7° |
| C19 | C20 | C04 | N02 | 180.0° | 179.7° |
| C20 | C19 | C18 | H7 | 179.9° | 179.7° |
| C05 | C04 | C20 | N02 | 179.9° | 180.0° |
| C05 | C04 | C20 | CL21 | 180.0° | 180.0° |
| C05 | C04 | N02 | O03 | 85.2° | 0.0° |
| C05 | C04 | N02 | O01 | 94.7° | 180.0° |
| C20 | C04 | N02 | O03 | 94.7° | 180.0° |
| C20 | C04 | N02 | O01 | 85.4° | 0.0° |
| C20 | C04 | C05 | H3 | 179.9° | 180.0° |
| C04 | C20 | C19 | H8 | 179.9° | 180.0° |
| CL21 | C20 | C04 | N02 | 0.0° | 0.0° |
| CL21 | C20 | C19 | H8 | 0.0° | 0.3° |
| C04 | N02 | O03 | O01 | 179.9° | 180.0° |
| N02 | C04 | C05 | H3 | 0.0° | 0.0° |
| H7 | C18 | C19 | H8 | 0.1° | 0.3° |
