XH6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C1 | O3 | sing | 1.43Å | 1.45Å | |
| C2 | N4 | doub | 1.30Å | 1.38Å | Aromatic |
| C2 | C6 | sing | 1.46Å | 1.46Å | Aromatic |
| O3 | C16 | sing | 1.36Å | 1.39Å | |
| N4 | N5 | sing | 1.40Å | 1.37Å | Aromatic |
| N5 | C7 | sing | 1.37Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.41Å | 1.44Å | Aromatic |
| C6 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | doub | 1.37Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.46Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | CL19 | sing | 1.74Å | 1.80Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C18 | sing | 1.51Å | 1.54Å | |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C20 | sing | 1.51Å | 1.49Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C20 | C22 | sing | 1.53Å | 1.53Å | |
| C10 | H28 | sing | 1.08Å | 1.08Å | |
| C11 | H29 | sing | 1.08Å | 1.08Å | |
| C15 | H31 | sing | 1.08Å | 1.08Å | |
| C18 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| C18 | H34 | sing | 1.09Å | 1.10Å | |
| C20 | H35 | sing | 1.09Å | 1.10Å | |
| C21 | H36 | sing | 1.09Å | 1.10Å | |
| C21 | H38 | sing | 1.09Å | 1.10Å | |
| C21 | H37 | sing | 1.09Å | 1.10Å | |
| C22 | H39 | sing | 1.09Å | 1.10Å | |
| C22 | H40 | sing | 1.09Å | 1.10Å | |
| C22 | H41 | sing | 1.09Å | 1.10Å | |
| C1 | H23 | sing | 1.09Å | 1.10Å | |
| C1 | H24 | sing | 1.09Å | 1.10Å | |
| N5 | H25 | sing | 0.97Å | 1.00Å | |
| C8 | H26 | sing | 1.08Å | 1.08Å | |
| C9 | H27 | sing | 1.08Å | 1.08Å | |
| C12 | H30 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O3 | 111.5° | 109.5° |
| C1 | C2 | N4 | 122.2° | 126.1° |
| C1 | C2 | C6 | 128.4° | 126.1° |
| C2 | C1 | H23 | 108.9° | 109.5° |
| C2 | C1 | H24 | 109.0° | 109.5° |
| C1 | O3 | C16 | 115.5° | 117.0° |
| O3 | C1 | H23 | 109.0° | 109.5° |
| O3 | C1 | H24 | 108.9° | 109.5° |
| N4 | C2 | C6 | 109.3° | 107.8° |
| C2 | N4 | N5 | 106.2° | 110.0° |
| C2 | C6 | C7 | 105.3° | 106.3° |
| C2 | C6 | C11 | 135.1° | 134.0° |
| O3 | C16 | C15 | 124.1° | 120.0° |
| O3 | C16 | C17 | 114.2° | 120.1° |
| N4 | N5 | C7 | 113.4° | 109.1° |
| N4 | N5 | H25 | 123.3° | 125.5° |
| N5 | C7 | C6 | 105.7° | 106.7° |
| N5 | C7 | C8 | 131.5° | 133.8° |
| C7 | N5 | H25 | 123.3° | 125.4° |
| C7 | C6 | C11 | 119.6° | 119.7° |
| C6 | C7 | C8 | 122.8° | 119.4° |
| C6 | C11 | C10 | 118.3° | 119.6° |
| C6 | C11 | H29 | 120.9° | 120.2° |
| C7 | C8 | C9 | 117.2° | 119.9° |
| C7 | C8 | H26 | 121.4° | 120.1° |
| C8 | C9 | C10 | 120.8° | 120.8° |
| C9 | C8 | H26 | 121.4° | 120.1° |
| C8 | C9 | H27 | 119.6° | 119.7° |
| C9 | C10 | C11 | 121.4° | 120.6° |
| C9 | C10 | H28 | 119.3° | 119.7° |
| C10 | C9 | H27 | 119.6° | 119.5° |
| C11 | C10 | H28 | 119.3° | 119.7° |
| C10 | C11 | H29 | 120.9° | 120.2° |
| C13 | C12 | C17 | 119.2° | 120.0° |
| C12 | C13 | C14 | 121.4° | 120.1° |
| C12 | C13 | CL19 | 119.1° | 119.9° |
| C13 | C12 | H30 | 120.4° | 119.9° |
| C12 | C17 | C16 | 118.6° | 120.0° |
| C12 | C17 | C20 | 121.7° | 120.0° |
| C17 | C12 | H30 | 120.4° | 120.1° |
| C14 | C13 | CL19 | 119.3° | 120.0° |
| C13 | C14 | C15 | 118.8° | 120.1° |
| C13 | C14 | C18 | 121.7° | 119.9° |
| C15 | C14 | C18 | 119.4° | 120.0° |
| C14 | C15 | C16 | 120.1° | 119.9° |
| C14 | C15 | H31 | 119.9° | 120.0° |
| C14 | C18 | H32 | 109.5° | 109.5° |
| C14 | C18 | H33 | 109.5° | 109.5° |
| C14 | C18 | H34 | 109.5° | 109.5° |
| C15 | C16 | C17 | 121.7° | 119.9° |
| C16 | C15 | H31 | 119.9° | 120.0° |
| C16 | C17 | C20 | 119.7° | 120.0° |
| C17 | C20 | C21 | 111.6° | 109.5° |
| C17 | C20 | C22 | 107.8° | 109.5° |
| C17 | C20 | H35 | 109.4° | 109.4° |
| C21 | C20 | C22 | 110.1° | 109.5° |
| C21 | C20 | H35 | 108.9° | 109.5° |
| C20 | C21 | H36 | 109.5° | 109.5° |
| C20 | C21 | H38 | 109.5° | 109.5° |
| C20 | C21 | H37 | 109.5° | 109.5° |
| C22 | C20 | H35 | 109.0° | 109.5° |
| C20 | C22 | H39 | 109.5° | 109.5° |
| C20 | C22 | H40 | 109.5° | 109.5° |
| C20 | C22 | H41 | 109.5° | 109.5° |
| H32 | C18 | H33 | 109.4° | 109.5° |
| H32 | C18 | H34 | 109.5° | 109.4° |
| H33 | C18 | H34 | 109.5° | 109.5° |
| H36 | C21 | H38 | 109.5° | 109.4° |
| H36 | C21 | H37 | 109.4° | 109.4° |
| H38 | C21 | H37 | 109.5° | 109.5° |
| H39 | C22 | H40 | 109.5° | 109.5° |
| H39 | C22 | H41 | 109.5° | 109.4° |
| H40 | C22 | H41 | 109.5° | 109.4° |
| H23 | C1 | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O3 | H23 | 120.3° | 120.0° |
| C2 | C1 | O3 | H24 | 120.3° | 120.0° |
| C1 | C2 | N4 | C6 | 177.4° | 180.0° |
| C2 | C1 | O3 | C16 | 172.2° | 180.0° |
| C1 | C2 | N4 | N5 | 178.5° | 180.0° |
| C1 | C2 | C6 | C7 | 178.0° | 180.0° |
| C1 | C2 | C6 | C11 | 1.0° | 0.0° |
| C2 | C1 | H23 | H24 | 119.1° | 120.0° |
| O3 | C1 | C2 | N4 | 113.3° | 90.0° |
| O3 | C1 | C2 | C6 | 69.8° | 90.0° |
| C1 | O3 | C16 | C15 | 5.7° | 0.0° |
| C1 | O3 | C16 | C17 | 174.8° | 180.0° |
| O3 | C1 | H23 | H24 | 119.1° | 120.0° |
| C2 | N4 | N5 | C7 | 1.0° | 0.0° |
| N4 | C2 | C6 | C7 | 0.9° | 0.0° |
| N4 | C2 | C6 | C11 | 178.2° | 179.9° |
| N4 | C2 | C1 | H23 | 126.4° | 150.0° |
| N4 | C2 | C1 | H24 | 7.0° | 30.1° |
| C2 | N4 | N5 | H25 | 179.0° | 179.9° |
| C6 | C2 | N4 | N5 | 1.1° | 0.0° |
| C2 | C6 | C7 | N5 | 0.3° | 0.0° |
| C2 | C6 | C7 | C11 | 179.2° | 180.0° |
| C2 | C6 | C7 | C8 | 179.6° | 180.0° |
| C2 | C6 | C11 | C10 | 179.8° | 180.0° |
| C2 | C6 | C11 | H29 | 0.2° | 0.0° |
| C6 | C2 | C1 | H23 | 50.5° | 30.0° |
| C6 | C2 | C1 | H24 | 169.9° | 150.0° |
| O3 | C16 | C17 | C12 | 179.5° | 179.3° |
| O3 | C16 | C15 | C14 | 180.0° | 179.5° |
| O3 | C16 | C15 | C17 | 179.5° | 180.0° |
| O3 | C16 | C17 | C20 | 0.1° | 0.0° |
| O3 | C16 | C15 | H31 | 0.0° | 0.0° |
| C16 | O3 | C1 | H23 | 51.9° | 60.0° |
| C16 | O3 | C1 | H24 | 67.5° | 60.0° |
| N4 | N5 | C7 | H25 | 180.0° | 179.9° |
| N4 | N5 | C7 | C6 | 0.4° | 0.0° |
| N4 | N5 | C7 | C8 | 179.7° | 180.0° |
| N5 | C7 | C6 | C8 | 179.9° | 180.0° |
| N5 | C7 | C6 | C11 | 179.0° | 180.0° |
| N5 | C7 | C8 | C9 | 178.9° | 179.7° |
| N5 | C7 | C8 | H26 | 1.1° | 0.0° |
| C6 | C7 | C8 | C9 | 1.2° | 0.3° |
| C7 | C6 | C11 | C10 | 0.8° | 0.0° |
| C7 | C6 | C11 | H29 | 179.2° | 180.0° |
| C6 | C7 | N5 | H25 | 179.6° | 179.9° |
| C6 | C7 | C8 | H26 | 178.8° | 180.0° |
| C11 | C6 | C7 | C8 | 1.1° | 0.0° |
| C6 | C11 | C10 | C9 | 0.6° | 0.3° |
| C6 | C11 | C10 | H29 | 180.0° | 180.0° |
| C6 | C11 | C10 | H28 | 179.4° | 179.9° |
| C7 | C8 | C9 | H26 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 1.0° | 0.6° |
| C8 | C7 | N5 | H25 | 0.3° | 0.1° |
| C7 | C8 | C9 | H27 | 179.0° | 180.0° |
| C8 | C9 | C10 | H27 | 180.0° | 179.4° |
| C8 | C9 | C10 | C11 | 0.8° | 0.6° |
| C8 | C9 | C10 | H28 | 179.3° | 179.7° |
| C9 | C10 | C11 | H28 | 180.0° | 179.7° |
| C9 | C10 | C11 | H29 | 179.4° | 179.7° |
| C10 | C9 | C8 | H26 | 179.0° | 179.7° |
| C11 | C10 | C9 | H27 | 179.2° | 180.0° |
| C13 | C12 | C17 | H30 | 180.0° | 179.9° |
| C12 | C13 | C14 | CL19 | 174.4° | 179.7° |
| C12 | C13 | C14 | C15 | 2.8° | 0.2° |
| C12 | C13 | C14 | C18 | 177.3° | 179.7° |
| C13 | C12 | C17 | C16 | 2.0° | 0.4° |
| C13 | C12 | C17 | C20 | 178.5° | 179.7° |
| C17 | C12 | C13 | C14 | 3.4° | 0.0° |
| C17 | C12 | C13 | CL19 | 177.9° | 179.8° |
| C12 | C17 | C16 | C15 | 0.1° | 0.7° |
| C12 | C17 | C16 | C20 | 179.5° | 179.3° |
| C12 | C17 | C20 | C21 | 28.4° | 59.3° |
| C12 | C17 | C20 | C22 | 92.5° | 60.8° |
| C12 | C17 | C20 | H35 | 149.1° | 179.2° |
| C13 | C14 | C15 | C18 | 179.9° | 179.9° |
| C13 | C14 | C15 | C16 | 0.9° | 0.0° |
| C13 | C14 | C15 | H31 | 179.1° | 179.5° |
| C13 | C14 | C18 | H32 | 90.0° | 90.0° |
| C13 | C14 | C18 | H33 | 150.1° | 150.0° |
| C13 | C14 | C18 | H34 | 30.1° | 30.0° |
| C14 | C13 | C12 | H30 | 176.6° | 179.9° |
| CL19 | C13 | C14 | C15 | 177.3° | 180.0° |
| CL19 | C13 | C14 | C18 | 2.8° | 0.0° |
| CL19 | C13 | C12 | H30 | 2.1° | 0.4° |
| C14 | C15 | C16 | H31 | 180.0° | 179.5° |
| C14 | C15 | C16 | C17 | 0.5° | 0.5° |
| C15 | C14 | C18 | H32 | 89.9° | 90.0° |
| C15 | C14 | C18 | H33 | 30.0° | 30.0° |
| C15 | C14 | C18 | H34 | 150.0° | 150.0° |
| C18 | C14 | C15 | C16 | 179.2° | 180.0° |
| C18 | C14 | C15 | H31 | 0.8° | 0.6° |
| C14 | C18 | H32 | H33 | 120.0° | 120.0° |
| C14 | C18 | H32 | H34 | 120.0° | 120.1° |
| C14 | C18 | H33 | H34 | 120.0° | 120.1° |
| C15 | C16 | C17 | C20 | 179.6° | 180.0° |
| C16 | C17 | C20 | C21 | 152.1° | 120.0° |
| C16 | C17 | C20 | C22 | 87.0° | 119.9° |
| C17 | C16 | C15 | H31 | 179.5° | 179.9° |
| C16 | C17 | C20 | H35 | 31.4° | 0.1° |
| C16 | C17 | C12 | H30 | 178.0° | 179.5° |
| C17 | C20 | C21 | C22 | 119.6° | 120.0° |
| C17 | C20 | C21 | H35 | 121.0° | 119.9° |
| C17 | C20 | C22 | H35 | 118.7° | 120.0° |
| C17 | C20 | C21 | H36 | 180.0° | 60.1° |
| C17 | C20 | C21 | H38 | 60.0° | 180.0° |
| C17 | C20 | C21 | H37 | 60.0° | 60.0° |
| C17 | C20 | C22 | H39 | 180.0° | 60.0° |
| C17 | C20 | C22 | H40 | 60.0° | 180.0° |
| C17 | C20 | C22 | H41 | 60.0° | 60.0° |
| C20 | C17 | C12 | H30 | 1.5° | 0.2° |
| C21 | C20 | C22 | H35 | 119.4° | 120.0° |
| C20 | C21 | H36 | H38 | 120.0° | 120.0° |
| C20 | C21 | H36 | H37 | 120.0° | 120.1° |
| C20 | C21 | H38 | H37 | 120.0° | 120.1° |
| C21 | C20 | C22 | H39 | 58.1° | 180.0° |
| C21 | C20 | C22 | H40 | 61.9° | 59.9° |
| C21 | C20 | C22 | H41 | 178.1° | 60.0° |
| C22 | C20 | C21 | H36 | 60.4° | 60.0° |
| C22 | C20 | C21 | H38 | 179.6° | 59.9° |
| C22 | C20 | C21 | H37 | 59.6° | 180.0° |
| C20 | C22 | H39 | H40 | 120.0° | 120.1° |
| C20 | C22 | H39 | H41 | 120.0° | 120.0° |
| C20 | C22 | H40 | H41 | 120.0° | 120.0° |
| H28 | C10 | C11 | H29 | 0.6° | 0.1° |
| H28 | C10 | C9 | H27 | 0.8° | 0.4° |
| H32 | C18 | H33 | H34 | 120.0° | 120.0° |
| H35 | C20 | C21 | H36 | 59.0° | 180.0° |
| H35 | C20 | C21 | H38 | 61.0° | 60.1° |
| H35 | C20 | C21 | H37 | 179.0° | 60.0° |
| H35 | C20 | C22 | H39 | 61.3° | 60.0° |
| H35 | C20 | C22 | H40 | 178.7° | 60.1° |
| H35 | C20 | C22 | H41 | 58.7° | 180.0° |
| H36 | C21 | H38 | H37 | 119.9° | 119.9° |
| H39 | C22 | H40 | H41 | 120.0° | 119.9° |
| H26 | C8 | C9 | H27 | 1.0° | 0.3° |
