XK5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C4 | sing | 1.36Å | 1.37Å | Aromatic |
| C1 | CL15 | sing | 1.74Å | 1.75Å | |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C6 | doub | 1.39Å | 1.44Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.43Å | Aromatic |
| C5 | C8 | sing | 1.40Å | 1.44Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.43Å | Aromatic |
| C6 | N7 | sing | 1.38Å | 1.43Å | Aromatic |
| N7 | C9 | sing | 1.37Å | 1.43Å | Aromatic |
| N7 | C16 | sing | 1.46Å | 1.43Å | |
| C8 | C9 | doub | 1.37Å | 1.40Å | Aromatic |
| C8 | C13 | sing | 1.51Å | 1.50Å | |
| C9 | C10 | sing | 1.47Å | 1.46Å | |
| C10 | N11 | sing | 1.35Å | 1.38Å | |
| C10 | O14 | doub | 1.22Å | 1.21Å | |
| N11 | C12 | sing | 1.46Å | 1.48Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | O18 | sing | 1.43Å | 1.44Å | |
| O18 | C19 | sing | 1.43Å | 1.41Å | |
| C19 | O20 | sing | 1.43Å | 1.40Å | |
| C19 | C24 | sing | 1.53Å | 1.52Å | |
| O20 | C21 | sing | 1.43Å | 1.44Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C22 | C23 | sing | 1.53Å | 1.51Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C13 | H32 | sing | 1.09Å | 1.10Å | |
| C13 | H31 | sing | 1.09Å | 1.10Å | |
| C16 | H33 | sing | 1.09Å | 1.10Å | |
| C16 | H34 | sing | 1.09Å | 1.10Å | |
| C17 | H35 | sing | 1.09Å | 1.10Å | |
| C17 | H36 | sing | 1.09Å | 1.10Å | |
| C19 | H37 | sing | 1.09Å | 1.10Å | |
| C21 | H38 | sing | 1.09Å | 1.10Å | |
| C21 | H39 | sing | 1.09Å | 1.10Å | |
| C22 | H40 | sing | 1.09Å | 1.10Å | |
| C22 | H41 | sing | 1.09Å | 1.10Å | |
| C23 | H43 | sing | 1.09Å | 1.10Å | |
| C23 | H42 | sing | 1.09Å | 1.10Å | |
| C24 | H45 | sing | 1.09Å | 1.10Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| C2 | H25 | sing | 1.08Å | 1.08Å | |
| C3 | H26 | sing | 1.08Å | 1.08Å | |
| C4 | H27 | sing | 1.08Å | 1.08Å | |
| N11 | H28 | sing | 0.97Å | 1.00Å | |
| C12 | H29 | sing | 1.09Å | 1.10Å | |
| C12 | H30 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C1 | CL15 | 114.9° | 119.7° |
| C4 | C1 | C2 | 125.5° | 120.6° |
| C1 | C4 | C5 | 115.3° | 120.0° |
| C1 | C4 | H27 | 122.3° | 120.0° |
| CL15 | C1 | C2 | 119.5° | 119.7° |
| C1 | C2 | C3 | 120.4° | 120.6° |
| C1 | C2 | H25 | 119.8° | 119.7° |
| C2 | C3 | C6 | 116.9° | 119.9° |
| C3 | C2 | H25 | 119.8° | 119.7° |
| C2 | C3 | H26 | 121.5° | 120.1° |
| C3 | C6 | C5 | 121.3° | 119.5° |
| C3 | C6 | N7 | 130.0° | 132.9° |
| C6 | C3 | H26 | 121.6° | 120.0° |
| C4 | C5 | C8 | 131.9° | 133.9° |
| C4 | C5 | C6 | 120.6° | 119.4° |
| C5 | C4 | H27 | 122.3° | 120.0° |
| C8 | C5 | C6 | 107.5° | 106.7° |
| C5 | C8 | C9 | 107.4° | 107.9° |
| C5 | C8 | C13 | 130.8° | 130.5° |
| C5 | C6 | N7 | 108.7° | 107.6° |
| C6 | N7 | C9 | 106.1° | 108.6° |
| C6 | N7 | C16 | 127.1° | 125.7° |
| C9 | N7 | C16 | 126.7° | 125.7° |
| N7 | C9 | C8 | 110.3° | 109.3° |
| N7 | C9 | C10 | 128.6° | 130.4° |
| N7 | C16 | C17 | 111.5° | 109.5° |
| N7 | C16 | H33 | 109.0° | 109.5° |
| N7 | C16 | H34 | 108.9° | 109.5° |
| C9 | C8 | C13 | 121.8° | 121.7° |
| C8 | C9 | C10 | 120.8° | 120.4° |
| C8 | C13 | C12 | 108.8° | 108.6° |
| C8 | C13 | H32 | 109.6° | 109.6° |
| C8 | C13 | H31 | 109.6° | 109.6° |
| C9 | C10 | N11 | 114.6° | 116.9° |
| C9 | C10 | O14 | 124.4° | 121.5° |
| N11 | C10 | O14 | 120.9° | 121.5° |
| C10 | N11 | C12 | 120.5° | 122.6° |
| C10 | N11 | H28 | 119.7° | 118.7° |
| N11 | C12 | C13 | 108.1° | 112.5° |
| C12 | N11 | H28 | 119.8° | 118.7° |
| N11 | C12 | H29 | 109.8° | 108.9° |
| N11 | C12 | H30 | 109.8° | 108.9° |
| C12 | C13 | H32 | 109.6° | 110.2° |
| C12 | C13 | H31 | 109.6° | 109.2° |
| C13 | C12 | H29 | 109.8° | 108.8° |
| C13 | C12 | H30 | 109.8° | 108.9° |
| C16 | C17 | O18 | 110.3° | 109.5° |
| C17 | C16 | H33 | 108.9° | 109.4° |
| C17 | C16 | H34 | 109.0° | 109.5° |
| C16 | C17 | H35 | 109.2° | 109.5° |
| C16 | C17 | H36 | 109.3° | 109.4° |
| C17 | O18 | C19 | 114.8° | 114.0° |
| O18 | C17 | H35 | 109.3° | 109.5° |
| O18 | C17 | H36 | 109.2° | 109.5° |
| O18 | C19 | O20 | 110.5° | 109.5° |
| O18 | C19 | C24 | 108.7° | 109.5° |
| O18 | C19 | H37 | 108.8° | 109.5° |
| O20 | C19 | C24 | 112.5° | 109.4° |
| C19 | O20 | C21 | 113.5° | 114.1° |
| O20 | C19 | H37 | 108.9° | 109.5° |
| C19 | C24 | C23 | 110.6° | 109.1° |
| C24 | C19 | H37 | 107.4° | 109.5° |
| C19 | C24 | H45 | 109.2° | 109.5° |
| C19 | C24 | H44 | 109.2° | 109.5° |
| O20 | C21 | C22 | 110.9° | 109.4° |
| O20 | C21 | H38 | 109.1° | 109.5° |
| O20 | C21 | H39 | 109.1° | 109.5° |
| C21 | C22 | C23 | 109.3° | 109.1° |
| C22 | C21 | H38 | 109.1° | 109.4° |
| C22 | C21 | H39 | 109.1° | 109.5° |
| C21 | C22 | H40 | 109.5° | 109.5° |
| C21 | C22 | H41 | 109.5° | 109.6° |
| C22 | C23 | C24 | 111.4° | 109.1° |
| C23 | C22 | H40 | 109.5° | 109.5° |
| C23 | C22 | H41 | 109.5° | 109.5° |
| C22 | C23 | H43 | 109.0° | 109.6° |
| C22 | C23 | H42 | 109.0° | 109.6° |
| C24 | C23 | H43 | 109.0° | 109.5° |
| C24 | C23 | H42 | 109.0° | 109.5° |
| C23 | C24 | H45 | 109.2° | 109.6° |
| C23 | C24 | H44 | 109.2° | 109.6° |
| H32 | C13 | H31 | 109.5° | 109.6° |
| H33 | C16 | H34 | 109.5° | 109.4° |
| H35 | C17 | H36 | 109.5° | 109.5° |
| H38 | C21 | H39 | 109.4° | 109.5° |
| H40 | C22 | H41 | 109.5° | 109.6° |
| H43 | C23 | H42 | 109.5° | 109.6° |
| H45 | C24 | H44 | 109.5° | 109.6° |
| H29 | C12 | H30 | 109.5° | 108.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C1 | CL15 | C2 | 179.1° | 180.0° |
| C4 | C1 | C2 | C3 | 0.5° | 0.1° |
| C1 | C4 | C5 | H27 | 180.0° | 180.0° |
| C1 | C4 | C5 | C8 | 179.5° | 179.9° |
| C1 | C4 | C5 | C6 | 0.3° | 0.1° |
| C4 | C1 | C2 | H25 | 179.5° | 180.0° |
| CL15 | C1 | C2 | C3 | 179.5° | 179.9° |
| CL15 | C1 | C4 | C5 | 179.1° | 180.0° |
| CL15 | C1 | C2 | H25 | 0.5° | 0.0° |
| CL15 | C1 | C4 | H27 | 1.0° | 0.0° |
| C1 | C2 | C3 | H25 | 180.0° | 179.9° |
| C1 | C2 | C3 | C6 | 1.2° | 0.1° |
| C2 | C1 | C4 | C5 | 0.0° | 0.0° |
| C1 | C2 | C3 | H26 | 178.8° | 180.0° |
| C2 | C1 | C4 | H27 | 180.0° | 180.0° |
| C2 | C3 | C6 | H26 | 180.0° | 179.9° |
| C2 | C3 | C6 | C5 | 1.4° | 0.0° |
| C2 | C3 | C6 | N7 | 179.4° | 180.0° |
| C3 | C6 | C5 | C4 | 1.0° | 0.1° |
| C3 | C6 | C5 | C8 | 178.8° | 180.0° |
| C3 | C6 | C5 | N7 | 179.3° | 180.0° |
| C3 | C6 | N7 | C9 | 180.0° | 180.0° |
| C3 | C6 | N7 | C16 | 0.6° | 0.1° |
| C6 | C3 | C2 | H25 | 178.8° | 180.0° |
| C4 | C5 | C8 | C6 | 179.8° | 180.0° |
| C4 | C5 | C6 | N7 | 179.7° | 179.9° |
| C4 | C5 | C8 | C9 | 178.7° | 179.9° |
| C4 | C5 | C8 | C13 | 0.2° | 0.3° |
| C8 | C5 | C6 | N7 | 0.5° | 0.1° |
| C5 | C8 | C9 | N7 | 2.0° | 0.1° |
| C5 | C8 | C9 | C13 | 178.6° | 179.6° |
| C5 | C8 | C9 | C10 | 176.0° | 179.9° |
| C5 | C8 | C13 | C12 | 152.6° | 150.6° |
| C5 | C8 | C13 | H32 | 32.7° | 89.0° |
| C5 | C8 | C13 | H31 | 87.5° | 31.3° |
| C8 | C5 | C4 | H27 | 0.5° | 0.1° |
| C5 | C6 | N7 | C9 | 0.7° | 0.0° |
| C5 | C6 | N7 | C16 | 179.8° | 180.0° |
| C6 | C5 | C8 | C9 | 1.5° | 0.1° |
| C6 | C5 | C8 | C13 | 179.9° | 179.7° |
| C5 | C6 | C3 | H26 | 178.5° | 180.0° |
| C6 | C5 | C4 | H27 | 179.8° | 179.9° |
| C6 | N7 | C9 | C16 | 179.5° | 179.9° |
| C6 | N7 | C9 | C8 | 1.7° | 0.0° |
| C6 | N7 | C9 | C10 | 175.1° | 179.9° |
| C6 | N7 | C16 | C17 | 77.7° | 90.1° |
| C6 | N7 | C16 | H33 | 162.0° | 29.9° |
| C6 | N7 | C16 | H34 | 42.6° | 149.9° |
| N7 | C6 | C3 | H26 | 0.6° | 0.1° |
| N7 | C9 | C8 | C10 | 174.0° | 180.0° |
| N7 | C9 | C8 | C13 | 179.4° | 179.7° |
| N7 | C9 | C10 | N11 | 179.7° | 166.8° |
| N7 | C9 | C10 | O14 | 2.4° | 12.9° |
| C9 | N7 | C16 | C17 | 101.6° | 90.0° |
| C9 | N7 | C16 | H33 | 18.7° | 150.0° |
| C9 | N7 | C16 | H34 | 138.1° | 30.0° |
| C16 | N7 | C9 | C8 | 178.8° | 179.9° |
| C16 | N7 | C9 | C10 | 5.4° | 0.1° |
| N7 | C16 | C17 | H33 | 120.3° | 120.0° |
| N7 | C16 | C17 | H34 | 120.3° | 120.0° |
| N7 | C16 | C17 | O18 | 73.0° | 180.0° |
| N7 | C16 | H33 | H34 | 119.1° | 120.0° |
| N7 | C16 | C17 | H35 | 47.1° | 60.0° |
| N7 | C16 | C17 | H36 | 166.9° | 60.0° |
| C8 | C9 | C10 | N11 | 7.5° | 13.2° |
| C8 | C9 | C10 | O14 | 175.2° | 167.1° |
| C9 | C8 | C13 | C12 | 25.6° | 29.9° |
| C9 | C8 | C13 | H32 | 145.5° | 90.6° |
| C9 | C8 | C13 | H31 | 94.3° | 149.2° |
| C13 | C8 | C9 | C10 | 5.4° | 0.2° |
| C8 | C13 | C12 | N11 | 51.6° | 46.5° |
| C8 | C13 | C12 | H32 | 119.9° | 120.0° |
| C8 | C13 | C12 | H31 | 119.9° | 119.5° |
| C8 | C13 | H32 | H31 | 120.3° | 120.3° |
| C8 | C13 | C12 | H29 | 171.4° | 167.2° |
| C8 | C13 | C12 | H30 | 68.2° | 74.3° |
| C9 | C10 | N11 | O14 | 177.4° | 179.7° |
| C9 | C10 | N11 | C12 | 24.7° | 7.2° |
| C9 | C10 | N11 | H28 | 155.3° | 172.9° |
| C10 | N11 | C12 | H28 | 180.0° | 179.9° |
| C10 | N11 | C12 | C13 | 55.7° | 38.5° |
| C10 | N11 | C12 | H29 | 175.5° | 159.2° |
| C10 | N11 | C12 | H30 | 64.1° | 82.3° |
| O14 | C10 | N11 | C12 | 152.7° | 172.5° |
| O14 | C10 | N11 | H28 | 27.3° | 7.5° |
| N11 | C12 | C13 | H29 | 119.8° | 120.7° |
| N11 | C12 | C13 | H30 | 119.8° | 120.8° |
| N11 | C12 | C13 | H32 | 171.5° | 73.5° |
| N11 | C12 | C13 | H31 | 68.3° | 166.0° |
| N11 | C12 | H29 | H30 | 120.6° | 118.5° |
| C12 | C13 | H32 | H31 | 120.3° | 120.3° |
| C13 | C12 | N11 | H28 | 124.3° | 141.6° |
| C13 | C12 | H29 | H30 | 120.6° | 118.5° |
| C16 | C17 | O18 | H35 | 120.1° | 120.0° |
| C16 | C17 | O18 | H36 | 120.1° | 120.0° |
| C16 | C17 | O18 | C19 | 169.6° | 180.0° |
| C17 | C16 | H33 | H34 | 119.1° | 119.9° |
| C16 | C17 | H35 | H36 | 119.6° | 120.0° |
| C17 | O18 | C19 | O20 | 69.7° | 70.0° |
| C17 | O18 | C19 | C24 | 166.5° | 170.1° |
| O18 | C17 | C16 | H33 | 166.6° | 60.0° |
| O18 | C17 | C16 | H34 | 47.2° | 60.0° |
| O18 | C17 | H35 | H36 | 119.6° | 120.0° |
| C17 | O18 | C19 | H37 | 49.8° | 50.0° |
| O18 | C19 | O20 | C24 | 121.6° | 120.0° |
| O18 | C19 | O20 | H37 | 119.4° | 120.0° |
| O18 | C19 | C24 | H37 | 117.5° | 120.0° |
| O18 | C19 | O20 | C21 | 64.3° | 178.8° |
| O18 | C19 | C24 | C23 | 70.6° | 177.6° |
| C19 | O18 | C17 | H35 | 49.5° | 60.0° |
| C19 | O18 | C17 | H36 | 70.3° | 60.0° |
| O18 | C19 | C24 | H45 | 49.5° | 57.7° |
| O18 | C19 | C24 | H44 | 169.2° | 62.5° |
| O20 | C19 | C24 | H37 | 119.8° | 120.0° |
| C19 | O20 | C21 | C22 | 59.9° | 61.2° |
| O20 | C19 | C24 | C23 | 52.0° | 57.6° |
| C19 | O20 | C21 | H38 | 179.8° | 178.9° |
| C19 | O20 | C21 | H39 | 60.3° | 58.8° |
| O20 | C19 | C24 | H45 | 172.2° | 62.3° |
| O20 | C19 | C24 | H44 | 68.2° | 177.5° |
| C24 | C19 | O20 | C21 | 57.4° | 61.2° |
| C19 | C24 | C23 | C22 | 50.7° | 57.0° |
| C19 | C24 | C23 | H45 | 120.2° | 119.9° |
| C19 | C24 | C23 | H44 | 120.2° | 119.9° |
| C19 | C24 | C23 | H43 | 171.0° | 62.9° |
| C19 | C24 | C23 | H42 | 69.6° | 176.9° |
| C19 | C24 | H45 | H44 | 119.5° | 120.1° |
| O20 | C21 | C22 | H38 | 120.2° | 120.0° |
| O20 | C21 | C22 | H39 | 120.2° | 120.0° |
| O20 | C21 | C22 | C23 | 56.6° | 57.6° |
| C21 | O20 | C19 | H37 | 176.3° | 58.8° |
| O20 | C21 | H38 | H39 | 119.3° | 120.1° |
| O20 | C21 | C22 | H40 | 63.3° | 177.4° |
| O20 | C21 | C22 | H41 | 176.6° | 62.3° |
| C21 | C22 | C23 | H40 | 119.9° | 119.9° |
| C21 | C22 | C23 | H41 | 119.9° | 119.9° |
| C21 | C22 | C23 | C24 | 53.2° | 57.0° |
| C22 | C21 | H38 | H39 | 119.3° | 120.0° |
| C21 | C22 | H40 | H41 | 120.1° | 120.2° |
| C21 | C22 | C23 | H43 | 173.5° | 62.9° |
| C21 | C22 | C23 | H42 | 67.1° | 176.8° |
| C22 | C23 | C24 | H43 | 120.3° | 119.9° |
| C22 | C23 | C24 | H42 | 120.3° | 119.9° |
| C23 | C22 | C21 | H38 | 176.9° | 177.6° |
| C23 | C22 | C21 | H39 | 63.6° | 62.4° |
| C23 | C22 | H40 | H41 | 120.1° | 120.1° |
| C22 | C23 | H43 | H42 | 119.2° | 120.2° |
| C22 | C23 | C24 | H45 | 170.8° | 62.9° |
| C22 | C23 | C24 | H44 | 69.5° | 176.9° |
| C23 | C24 | C19 | H37 | 171.8° | 62.4° |
| C24 | C23 | C22 | H40 | 66.8° | 176.9° |
| C24 | C23 | C22 | H41 | 173.1° | 62.9° |
| C24 | C23 | H43 | H42 | 119.1° | 120.1° |
| C23 | C24 | H45 | H44 | 119.5° | 120.2° |
| H32 | C13 | C12 | H29 | 68.7° | 47.2° |
| H32 | C13 | C12 | H30 | 51.7° | 165.7° |
| H31 | C13 | C12 | H29 | 51.5° | 73.3° |
| H31 | C13 | C12 | H30 | 171.9° | 45.2° |
| H33 | C16 | C17 | H35 | 73.2° | 60.0° |
| H33 | C16 | C17 | H36 | 46.5° | 180.0° |
| H34 | C16 | C17 | H35 | 167.4° | 180.0° |
| H34 | C16 | C17 | H36 | 72.9° | 60.1° |
| H37 | C19 | C24 | H45 | 68.0° | 177.7° |
| H37 | C19 | C24 | H44 | 51.7° | 57.5° |
| H38 | C21 | C22 | H40 | 56.9° | 62.6° |
| H38 | C21 | C22 | H41 | 63.2° | 57.7° |
| H39 | C21 | C22 | H40 | 176.4° | 57.5° |
| H39 | C21 | C22 | H41 | 56.3° | 177.7° |
| H40 | C22 | C23 | H43 | 53.5° | 57.0° |
| H40 | C22 | C23 | H42 | 173.0° | 63.3° |
| H41 | C22 | C23 | H43 | 66.6° | 177.2° |
| H41 | C22 | C23 | H42 | 52.9° | 56.9° |
| H43 | C23 | C24 | H45 | 68.9° | 177.2° |
| H43 | C23 | C24 | H44 | 50.8° | 56.9° |
| H42 | C23 | C24 | H45 | 50.6° | 57.0° |
| H42 | C23 | C24 | H44 | 170.2° | 63.3° |
| H25 | C2 | C3 | H26 | 1.2° | 0.1° |
| H28 | N11 | C12 | H29 | 4.5° | 20.9° |
| H28 | N11 | C12 | H30 | 115.9° | 97.6° |
