KWX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C1 | N4 | sing | 1.35Å | 1.43Å | |
| C3 | C5 | sing | 1.51Å | 1.53Å | |
| C6 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| N4 | C8 | sing | 1.40Å | 1.42Å | |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | O9 | doub | 1.21Å | 1.23Å | |
| C6 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | O11 | doub | 1.21Å | 1.26Å | |
| C10 | C12 | doub | 1.38Å | 1.43Å | Aromatic |
| C5 | O14 | sing | 1.34Å | 1.26Å | |
| C8 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | F16 | sing | 1.35Å | 1.34Å | |
| C2 | C17 | sing | 1.53Å | 1.48Å | |
| C3 | C18 | sing | 1.53Å | 1.48Å | |
| C18 | C19 | sing | 1.53Å | 1.56Å | |
| C17 | C20 | sing | 1.53Å | 1.50Å | |
| C19 | C20 | sing | 1.53Å | 1.49Å | |
| O14 | H1 | sing | 0.97Å | 0.95Å | |
| C15 | H27 | sing | 1.08Å | 1.08Å | |
| C17 | H29 | sing | 1.09Å | 1.10Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| C18 | H31 | sing | 1.09Å | 1.10Å | |
| C19 | H32 | sing | 1.09Å | 1.10Å | |
| C19 | H33 | sing | 1.09Å | 1.10Å | |
| C20 | H34 | sing | 1.09Å | 1.10Å | |
| C20 | H35 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C3 | H22 | sing | 1.09Å | 1.10Å | |
| N4 | H23 | sing | 0.97Å | 1.00Å | |
| C7 | H24 | sing | 1.08Å | 1.08Å | |
| C12 | H25 | sing | 1.08Å | 1.08Å | |
| CL13 | C6 | sing | 1.74Å | 1.72Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 111.0° | 109.4° |
| C2 | C1 | N4 | 117.1° | 120.0° |
| C2 | C1 | O9 | 120.2° | 120.1° |
| C1 | C2 | C17 | 112.2° | 109.5° |
| C1 | C2 | H21 | 107.4° | 109.5° |
| C2 | C3 | C5 | 108.1° | 109.5° |
| C3 | C2 | C17 | 111.4° | 109.5° |
| C2 | C3 | C18 | 116.6° | 109.5° |
| C3 | C2 | H21 | 106.9° | 109.5° |
| C2 | C3 | H22 | 106.4° | 109.4° |
| C1 | N4 | C8 | 123.2° | 120.0° |
| N4 | C1 | O9 | 122.5° | 120.0° |
| C1 | N4 | H23 | 118.4° | 120.0° |
| C3 | C5 | O11 | 118.6° | 120.0° |
| C3 | C5 | O14 | 122.8° | 120.0° |
| C5 | C3 | C18 | 111.5° | 109.5° |
| C5 | C3 | H22 | 106.6° | 109.4° |
| C6 | C7 | C8 | 118.9° | 119.9° |
| C7 | C6 | C10 | 118.8° | 120.0° |
| C6 | C7 | H24 | 120.5° | 120.0° |
| C7 | C6 | CL13 | 119.3° | 120.0° |
| N4 | C8 | C7 | 121.3° | 120.1° |
| N4 | C8 | C15 | 117.4° | 120.0° |
| C8 | N4 | H23 | 118.4° | 120.0° |
| C7 | C8 | C15 | 121.1° | 119.9° |
| C8 | C7 | H24 | 120.5° | 120.0° |
| C6 | C10 | C12 | 122.9° | 120.1° |
| C6 | C10 | F16 | 112.9° | 120.0° |
| C10 | C6 | CL13 | 121.9° | 120.0° |
| O11 | C5 | O14 | 118.6° | 120.0° |
| C10 | C12 | C15 | 115.3° | 120.0° |
| C12 | C10 | F16 | 124.1° | 120.0° |
| C10 | C12 | H25 | 122.4° | 120.0° |
| C5 | O14 | H1 | 109.5° | 117.0° |
| C8 | C15 | C12 | 122.9° | 120.0° |
| C8 | C15 | H27 | 118.6° | 120.1° |
| C12 | C15 | H27 | 118.5° | 120.0° |
| C15 | C12 | H25 | 122.4° | 120.0° |
| C2 | C17 | C20 | 114.7° | 109.5° |
| C2 | C17 | H29 | 108.1° | 109.5° |
| C2 | C17 | H28 | 108.1° | 109.4° |
| C17 | C2 | H21 | 107.7° | 109.5° |
| C3 | C18 | C19 | 109.8° | 109.5° |
| C3 | C18 | H30 | 109.4° | 109.5° |
| C3 | C18 | H31 | 109.4° | 109.4° |
| C18 | C3 | H22 | 107.2° | 109.5° |
| C18 | C19 | C20 | 114.6° | 109.5° |
| C19 | C18 | H30 | 109.4° | 109.5° |
| C19 | C18 | H31 | 109.4° | 109.5° |
| C18 | C19 | H32 | 108.2° | 109.5° |
| C18 | C19 | H33 | 108.2° | 109.4° |
| C17 | C20 | C19 | 115.2° | 109.5° |
| C20 | C17 | H29 | 108.2° | 109.5° |
| C20 | C17 | H28 | 108.1° | 109.5° |
| C17 | C20 | H34 | 108.0° | 109.5° |
| C17 | C20 | H35 | 108.0° | 109.5° |
| C20 | C19 | H32 | 108.2° | 109.5° |
| C20 | C19 | H33 | 108.2° | 109.5° |
| C19 | C20 | H34 | 108.0° | 109.4° |
| C19 | C20 | H35 | 108.0° | 109.5° |
| H29 | C17 | H28 | 109.5° | 109.5° |
| H30 | C18 | H31 | 109.5° | 109.5° |
| H32 | C19 | H33 | 109.5° | 109.5° |
| H34 | C20 | H35 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C17 | 125.8° | 120.0° |
| C1 | C2 | C3 | H21 | 116.8° | 120.0° |
| C2 | C1 | N4 | O9 | 174.3° | 180.0° |
| C1 | C2 | C3 | C5 | 50.7° | 60.0° |
| C2 | C1 | N4 | C8 | 177.3° | 174.8° |
| C1 | C2 | C17 | H21 | 118.0° | 120.0° |
| C1 | C2 | C3 | C18 | 75.7° | 60.0° |
| C1 | C2 | C17 | C20 | 79.0° | 60.0° |
| C1 | C2 | C17 | H29 | 160.2° | 60.0° |
| C1 | C2 | C17 | H28 | 41.8° | 180.0° |
| C1 | C2 | C3 | H22 | 164.8° | 180.0° |
| C2 | C1 | N4 | H23 | 2.7° | 5.3° |
| C3 | C2 | C1 | N4 | 160.1° | 180.0° |
| C2 | C3 | C5 | C18 | 129.4° | 120.0° |
| C2 | C3 | C5 | H22 | 114.0° | 120.0° |
| C3 | C2 | C1 | O9 | 25.5° | 0.0° |
| C2 | C3 | C5 | O11 | 59.2° | 0.0° |
| C2 | C3 | C5 | O14 | 121.5° | 180.0° |
| C3 | C2 | C17 | H21 | 116.9° | 120.0° |
| C2 | C3 | C18 | H22 | 119.0° | 120.0° |
| C2 | C3 | C18 | C19 | 49.2° | 60.0° |
| C3 | C2 | C17 | C20 | 46.1° | 60.0° |
| C3 | C2 | C17 | H29 | 74.7° | 180.0° |
| C3 | C2 | C17 | H28 | 166.9° | 60.0° |
| C2 | C3 | C18 | H30 | 70.8° | 180.0° |
| C2 | C3 | C18 | H31 | 169.3° | 60.1° |
| C1 | N4 | C8 | H23 | 180.0° | 179.9° |
| C1 | N4 | C8 | C7 | 23.0° | 146.6° |
| C1 | N4 | C8 | C15 | 162.9° | 33.3° |
| N4 | C1 | C2 | C17 | 74.6° | 60.0° |
| N4 | C1 | C2 | H21 | 43.6° | 60.0° |
| C3 | C5 | O11 | O14 | 179.3° | 180.0° |
| C5 | C3 | C2 | C17 | 176.5° | 180.0° |
| C5 | C3 | C18 | H22 | 116.3° | 120.0° |
| C5 | C3 | C18 | C19 | 173.9° | 180.0° |
| C3 | C5 | O14 | H1 | 179.3° | 180.0° |
| C5 | C3 | C18 | H30 | 53.9° | 59.9° |
| C5 | C3 | C18 | H31 | 66.0° | 60.0° |
| C5 | C3 | C2 | H21 | 66.1° | 60.0° |
| C6 | C7 | C8 | N4 | 173.3° | 180.0° |
| C6 | C7 | C8 | H24 | 180.0° | 179.9° |
| C7 | C6 | C10 | CL13 | 178.3° | 180.0° |
| C7 | C6 | C10 | C12 | 1.9° | 0.0° |
| C6 | C7 | C8 | C15 | 0.6° | 0.1° |
| C7 | C6 | C10 | F16 | 178.2° | 179.7° |
| N4 | C8 | C7 | C15 | 173.9° | 180.0° |
| C8 | N4 | C1 | O9 | 3.0° | 5.2° |
| N4 | C8 | C15 | C12 | 177.0° | 180.0° |
| N4 | C8 | C15 | H27 | 3.0° | 0.0° |
| N4 | C8 | C7 | H24 | 6.7° | 0.1° |
| C8 | C7 | C6 | C10 | 2.8° | 0.1° |
| C7 | C8 | C15 | C12 | 2.9° | 0.0° |
| C7 | C8 | C15 | H27 | 177.1° | 180.0° |
| C7 | C8 | N4 | H23 | 157.0° | 33.3° |
| C8 | C7 | C6 | CL13 | 178.8° | 179.9° |
| O9 | C1 | C2 | C17 | 99.8° | 120.0° |
| O9 | C1 | C2 | H21 | 142.0° | 120.0° |
| O9 | C1 | N4 | H23 | 177.0° | 174.7° |
| C6 | C10 | C12 | F16 | 179.9° | 179.8° |
| C6 | C10 | C12 | C15 | 1.3° | 0.0° |
| C10 | C6 | C7 | H24 | 177.2° | 179.9° |
| C6 | C10 | C12 | H25 | 178.7° | 179.8° |
| O11 | C5 | C3 | C18 | 171.4° | 120.0° |
| O11 | C5 | O14 | H1 | 0.0° | 0.0° |
| O11 | C5 | C3 | H22 | 54.8° | 120.0° |
| C10 | C12 | C15 | C8 | 3.7° | 0.0° |
| C10 | C12 | C15 | H25 | 180.0° | 179.7° |
| C10 | C12 | C15 | H27 | 176.3° | 180.0° |
| C12 | C10 | C6 | CL13 | 179.8° | 179.9° |
| O14 | C5 | C3 | C18 | 7.9° | 60.0° |
| O14 | C5 | C3 | H22 | 124.5° | 60.0° |
| C8 | C15 | C12 | H27 | 180.0° | 180.0° |
| C15 | C8 | N4 | H23 | 17.2° | 146.7° |
| C15 | C8 | C7 | H24 | 179.4° | 179.9° |
| C8 | C15 | C12 | H25 | 176.3° | 179.8° |
| C15 | C12 | C10 | F16 | 178.6° | 179.7° |
| F16 | C10 | C12 | H25 | 1.4° | 0.0° |
| F16 | C10 | C6 | CL13 | 0.1° | 0.3° |
| C17 | C2 | C3 | C18 | 50.1° | 60.0° |
| C2 | C17 | C20 | H29 | 120.8° | 120.0° |
| C2 | C17 | C20 | H28 | 120.8° | 120.0° |
| C2 | C17 | C20 | C19 | 46.9° | 60.0° |
| C2 | C17 | H29 | H28 | 117.6° | 120.0° |
| C2 | C17 | C20 | H34 | 167.7° | 180.0° |
| C2 | C17 | C20 | H35 | 74.0° | 60.1° |
| C17 | C2 | C3 | H22 | 69.4° | 60.0° |
| C3 | C18 | C19 | H30 | 120.0° | 120.0° |
| C3 | C18 | C19 | H31 | 120.0° | 120.0° |
| C3 | C18 | C19 | C20 | 47.0° | 60.0° |
| C3 | C18 | H30 | H31 | 119.8° | 119.9° |
| C3 | C18 | C19 | H32 | 167.8° | 180.0° |
| C3 | C18 | C19 | H33 | 73.7° | 60.0° |
| C18 | C3 | C2 | H21 | 167.4° | 180.0° |
| C18 | C19 | C20 | C17 | 46.7° | 60.0° |
| C18 | C19 | C20 | H32 | 120.8° | 120.0° |
| C18 | C19 | C20 | H33 | 120.7° | 120.0° |
| C19 | C18 | H30 | H31 | 119.9° | 120.0° |
| C18 | C19 | H32 | H33 | 117.7° | 119.9° |
| C18 | C19 | C20 | H34 | 167.5° | 180.0° |
| C18 | C19 | C20 | H35 | 74.1° | 60.0° |
| C19 | C18 | C3 | H22 | 69.8° | 60.0° |
| C17 | C20 | C19 | H34 | 120.8° | 120.0° |
| C17 | C20 | C19 | H35 | 120.8° | 120.0° |
| C20 | C17 | H29 | H28 | 117.6° | 120.0° |
| C17 | C20 | C19 | H32 | 167.5° | 180.0° |
| C17 | C20 | C19 | H33 | 74.0° | 60.0° |
| C17 | C20 | H34 | H35 | 117.4° | 120.0° |
| C20 | C17 | C2 | H21 | 163.0° | 180.0° |
| C19 | C20 | C17 | H29 | 73.9° | 180.0° |
| C19 | C20 | C17 | H28 | 167.6° | 60.0° |
| C20 | C19 | C18 | H30 | 73.0° | 180.0° |
| C20 | C19 | C18 | H31 | 167.1° | 60.0° |
| C20 | C19 | H32 | H33 | 117.7° | 120.0° |
| C19 | C20 | H34 | H35 | 117.4° | 120.0° |
| H27 | C15 | C12 | H25 | 3.7° | 0.3° |
| H29 | C17 | C20 | H34 | 46.9° | 60.0° |
| H29 | C17 | C20 | H35 | 165.3° | 59.9° |
| H29 | C17 | C2 | H21 | 42.2° | 60.0° |
| H28 | C17 | C20 | H34 | 71.5° | 60.0° |
| H28 | C17 | C20 | H35 | 46.8° | 180.0° |
| H28 | C17 | C2 | H21 | 76.2° | 60.0° |
| H30 | C18 | C19 | H32 | 47.8° | 60.0° |
| H30 | C18 | C19 | H33 | 166.3° | 60.0° |
| H30 | C18 | C3 | H22 | 170.2° | 60.0° |
| H31 | C18 | C19 | H32 | 72.2° | 60.0° |
| H31 | C18 | C19 | H33 | 46.3° | 180.0° |
| H31 | C18 | C3 | H22 | 50.3° | 180.0° |
| H32 | C19 | C20 | H34 | 71.7° | 60.0° |
| H32 | C19 | C20 | H35 | 46.6° | 60.0° |
| H33 | C19 | C20 | H34 | 46.8° | 60.0° |
| H33 | C19 | C20 | H35 | 165.1° | 180.0° |
| H21 | C2 | C3 | H22 | 48.0° | 60.0° |
| H24 | C7 | C6 | CL13 | 1.2° | 0.0° |
