KWA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL3 | C09 | sing | 1.74Å | 1.78Å | |
| C11 | C09 | doub | 1.38Å | 1.36Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.36Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
| CL2 | C10 | sing | 1.74Å | 1.77Å | |
| C10 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C03 | doub | 1.40Å | 1.40Å | Aromatic |
| C07 | C03 | sing | 1.40Å | 1.39Å | Aromatic |
| C03 | C01 | sing | 1.48Å | 1.54Å | |
| C01 | C04 | doub | 1.36Å | 1.42Å | Aromatic |
| C01 | O02 | sing | 1.35Å | 1.32Å | Aromatic |
| C04 | C06 | sing | 1.41Å | 1.45Å | Aromatic |
| O02 | C05 | sing | 1.34Å | 1.33Å | Aromatic |
| C06 | C05 | doub | 1.35Å | 1.42Å | Aromatic |
| C05 | C15 | sing | 1.51Å | 1.55Å | |
| C15 | N14 | sing | 1.47Å | 1.47Å | |
| N14 | C16 | sing | 1.47Å | 1.48Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| N14 | H11 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL3 | C09 | C11 | 111.3° | 120.0° |
| CL3 | C09 | C08 | 127.5° | 119.9° |
| C09 | C11 | C10 | 119.3° | 120.3° |
| C11 | C09 | C08 | 121.2° | 120.1° |
| C09 | C11 | H7 | 120.3° | 119.8° |
| C11 | C10 | CL2 | 113.3° | 119.9° |
| C11 | C10 | C07 | 122.0° | 120.1° |
| C10 | C11 | H7 | 120.4° | 119.9° |
| C09 | C08 | C03 | 119.3° | 119.9° |
| C09 | C08 | H6 | 120.3° | 120.1° |
| CL2 | C10 | C07 | 124.7° | 120.0° |
| C10 | C07 | C03 | 119.4° | 119.9° |
| C10 | C07 | H5 | 120.4° | 120.1° |
| C08 | C03 | C07 | 118.9° | 119.7° |
| C08 | C03 | C01 | 123.2° | 120.2° |
| C03 | C08 | H6 | 120.3° | 120.0° |
| C07 | C03 | C01 | 117.9° | 120.1° |
| C03 | C07 | H5 | 120.3° | 120.0° |
| C03 | C01 | C04 | 128.2° | 125.9° |
| C03 | C01 | O02 | 121.9° | 126.0° |
| C04 | C01 | O02 | 109.8° | 108.1° |
| C01 | C04 | C06 | 104.7° | 106.7° |
| C01 | C04 | H3 | 127.7° | 126.6° |
| C01 | O02 | C05 | 111.4° | 109.5° |
| C04 | C06 | C05 | 105.1° | 107.0° |
| C06 | C04 | H3 | 127.7° | 126.7° |
| C04 | C06 | H4 | 127.4° | 126.4° |
| O02 | C05 | C06 | 108.9° | 108.7° |
| O02 | C05 | C15 | 122.6° | 125.7° |
| C06 | C05 | C15 | 128.4° | 125.6° |
| C05 | C06 | H4 | 127.4° | 126.5° |
| C05 | C15 | N14 | 119.3° | 109.5° |
| C05 | C15 | H1 | 107.0° | 109.4° |
| C05 | C15 | H2 | 107.0° | 109.5° |
| C15 | N14 | C16 | 111.8° | 111.0° |
| N14 | C15 | H1 | 107.0° | 109.5° |
| N14 | C15 | H2 | 106.9° | 109.5° |
| C15 | N14 | H11 | 108.9° | 111.0° |
| N14 | C16 | H8 | 109.5° | 109.5° |
| N14 | C16 | H9 | 109.4° | 109.5° |
| N14 | C16 | H10 | 109.5° | 109.5° |
| C16 | N14 | H11 | 108.9° | 111.0° |
| H1 | C15 | H2 | 109.5° | 109.5° |
| H8 | C16 | H9 | 109.5° | 109.5° |
| H8 | C16 | H10 | 109.4° | 109.4° |
| H9 | C16 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL3 | C09 | C11 | C08 | 179.2° | 180.0° |
| CL3 | C09 | C11 | C10 | 180.0° | 180.0° |
| CL3 | C09 | C08 | C03 | 179.5° | 180.0° |
| CL3 | C09 | C08 | H6 | 0.6° | 0.0° |
| CL3 | C09 | C11 | H7 | 0.0° | 0.1° |
| C09 | C11 | C10 | H7 | 180.0° | 179.9° |
| C09 | C11 | C10 | CL2 | 180.0° | 179.7° |
| C09 | C11 | C10 | C07 | 0.9° | 0.1° |
| C11 | C09 | C08 | C03 | 0.4° | 0.0° |
| C11 | C09 | C08 | H6 | 179.7° | 180.0° |
| C10 | C11 | C09 | C08 | 0.7° | 0.0° |
| C11 | C10 | CL2 | C07 | 179.1° | 179.8° |
| C11 | C10 | C07 | C03 | 0.7° | 0.0° |
| C11 | C10 | C07 | H5 | 179.3° | 180.0° |
| C09 | C08 | C03 | H6 | 180.0° | 179.9° |
| C09 | C08 | C03 | C07 | 0.1° | 0.1° |
| C09 | C08 | C03 | C01 | 179.4° | 180.0° |
| C08 | C09 | C11 | H7 | 179.2° | 179.9° |
| CL2 | C10 | C07 | C03 | 179.7° | 179.8° |
| CL2 | C10 | C07 | H5 | 0.3° | 0.2° |
| CL2 | C10 | C11 | H7 | 0.0° | 0.2° |
| C10 | C07 | C03 | C08 | 0.3° | 0.0° |
| C10 | C07 | C03 | H5 | 180.0° | 180.0° |
| C10 | C07 | C03 | C01 | 179.5° | 180.0° |
| C07 | C10 | C11 | H7 | 179.1° | 180.0° |
| C08 | C03 | C07 | C01 | 179.3° | 180.0° |
| C08 | C03 | C01 | C04 | 56.7° | 0.1° |
| C08 | C03 | C01 | O02 | 123.3° | 179.7° |
| C08 | C03 | C07 | H5 | 179.7° | 180.0° |
| C07 | C03 | C01 | C04 | 124.1° | 179.9° |
| C07 | C03 | C01 | O02 | 55.9° | 0.3° |
| C07 | C03 | C08 | H6 | 179.9° | 180.0° |
| C03 | C01 | C04 | O02 | 180.0° | 179.8° |
| C03 | C01 | C04 | C06 | 179.9° | 179.7° |
| C03 | C01 | O02 | C05 | 179.9° | 179.8° |
| C03 | C01 | C04 | H3 | 0.1° | 0.2° |
| C01 | C03 | C07 | H5 | 0.5° | 0.0° |
| C01 | C03 | C08 | H6 | 0.7° | 0.0° |
| C01 | C04 | C06 | H3 | 180.0° | 180.0° |
| C04 | C01 | O02 | C05 | 0.1° | 0.0° |
| C01 | C04 | C06 | C05 | 0.3° | 0.1° |
| C01 | C04 | C06 | H4 | 179.7° | 180.0° |
| O02 | C01 | C04 | C06 | 0.1° | 0.1° |
| C01 | O02 | C05 | C06 | 0.3° | 0.0° |
| C01 | O02 | C05 | C15 | 180.0° | 179.9° |
| O02 | C01 | C04 | H3 | 179.9° | 179.9° |
| C04 | C06 | C05 | O02 | 0.3° | 0.0° |
| C04 | C06 | C05 | H4 | 180.0° | 179.9° |
| C04 | C06 | C05 | C15 | 180.0° | 180.0° |
| O02 | C05 | C06 | C15 | 179.7° | 179.9° |
| O02 | C05 | C15 | N14 | 175.6° | 89.9° |
| O02 | C05 | C15 | H1 | 63.1° | 30.0° |
| O02 | C05 | C15 | H2 | 54.2° | 150.0° |
| O02 | C05 | C06 | H4 | 179.7° | 179.9° |
| C06 | C05 | C15 | N14 | 4.1° | 90.0° |
| C06 | C05 | C15 | H1 | 117.3° | 150.0° |
| C06 | C05 | C15 | H2 | 125.5° | 30.0° |
| C05 | C06 | C04 | H3 | 179.7° | 179.9° |
| C05 | C15 | N14 | H1 | 121.4° | 119.9° |
| C05 | C15 | N14 | H2 | 121.4° | 120.0° |
| C05 | C15 | N14 | C16 | 153.1° | 180.0° |
| C05 | C15 | H1 | H2 | 115.6° | 120.0° |
| C15 | C05 | C06 | H4 | 0.0° | 0.1° |
| C05 | C15 | N14 | H11 | 32.7° | 56.1° |
| C15 | N14 | C16 | H11 | 120.4° | 123.9° |
| N14 | C15 | H1 | H2 | 115.5° | 120.1° |
| C15 | N14 | C16 | H8 | 180.0° | 179.9° |
| C15 | N14 | C16 | H9 | 60.0° | 60.0° |
| C15 | N14 | C16 | H10 | 60.0° | 60.0° |
| C16 | N14 | C15 | H1 | 85.5° | 60.0° |
| C16 | N14 | C15 | H2 | 31.7° | 60.0° |
| N14 | C16 | H8 | H9 | 120.0° | 120.0° |
| N14 | C16 | H8 | H10 | 120.0° | 120.0° |
| N14 | C16 | H9 | H10 | 120.0° | 120.0° |
| H1 | C15 | N14 | H11 | 154.1° | 176.1° |
| H2 | C15 | N14 | H11 | 88.7° | 63.9° |
| H3 | C04 | C06 | H4 | 0.3° | 0.0° |
| H8 | C16 | H9 | H10 | 120.0° | 120.0° |
| H8 | C16 | N14 | H11 | 59.6° | 56.0° |
| H9 | C16 | N14 | H11 | 179.6° | 176.1° |
| H10 | C16 | N14 | H11 | 60.4° | 63.9° |
