XHH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N2 | sing | 1.40Å | 1.35Å | Aromatic |
| N1 | C3 | doub | 1.31Å | 1.39Å | Aromatic |
| N2 | C5 | sing | 1.37Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.47Å | 1.44Å | Aromatic |
| C3 | C10 | sing | 1.48Å | 1.45Å | |
| C4 | C5 | doub | 1.41Å | 1.43Å | Aromatic |
| C4 | C9 | sing | 1.40Å | 1.43Å | Aromatic |
| C5 | N6 | sing | 1.33Å | 1.37Å | Aromatic |
| N6 | C7 | doub | 1.32Å | 1.36Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.44Å | Aromatic |
| C7 | CL26 | sing | 1.74Å | 1.72Å | |
| C8 | C9 | doub | 1.37Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.44Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.43Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.44Å | Aromatic |
| C12 | C17 | sing | 1.51Å | 1.50Å | |
| C13 | N14 | sing | 1.32Å | 1.38Å | Aromatic |
| C13 | O16 | sing | 1.36Å | 1.36Å | |
| N14 | C15 | doub | 1.32Å | 1.36Å | Aromatic |
| O16 | C18 | sing | 1.43Å | 1.42Å | |
| C17 | C24 | sing | 1.53Å | 1.54Å | |
| C17 | C25 | sing | 1.53Å | 1.54Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C18 | C23 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.56Å | |
| C20 | O21 | sing | 1.43Å | 1.41Å | |
| O21 | C22 | sing | 1.43Å | 1.42Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C11 | H30 | sing | 1.08Å | 1.08Å | |
| C15 | H31 | sing | 1.08Å | 1.08Å | |
| C17 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | H35 | sing | 1.09Å | 1.10Å | |
| C19 | H34 | sing | 1.09Å | 1.10Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| C20 | H37 | sing | 1.09Å | 1.10Å | |
| C22 | H39 | sing | 1.09Å | 1.10Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| C23 | H41 | sing | 1.09Å | 1.10Å | |
| C23 | H40 | sing | 1.09Å | 1.10Å | |
| C24 | H43 | sing | 1.09Å | 1.10Å | |
| C24 | H42 | sing | 1.09Å | 1.10Å | |
| C25 | H44 | sing | 1.09Å | 1.10Å | |
| C25 | H45 | sing | 1.09Å | 1.10Å | |
| N2 | H27 | sing | 0.97Å | 1.00Å | |
| C8 | H28 | sing | 1.08Å | 1.08Å | |
| C9 | H29 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | N1 | C3 | 106.0° | 109.9° |
| N1 | N2 | C5 | 111.5° | 109.5° |
| N1 | N2 | H27 | 124.3° | 125.2° |
| N1 | C3 | C4 | 111.2° | 107.4° |
| N1 | C3 | C10 | 122.2° | 126.3° |
| N2 | C5 | C4 | 108.0° | 106.8° |
| N2 | C5 | N6 | 127.6° | 133.4° |
| C5 | N2 | H27 | 124.3° | 125.3° |
| C4 | C3 | C10 | 126.6° | 126.3° |
| C3 | C4 | C5 | 103.4° | 106.5° |
| C3 | C4 | C9 | 137.4° | 134.1° |
| C3 | C10 | C11 | 122.0° | 120.5° |
| C3 | C10 | C15 | 118.6° | 120.5° |
| C5 | C4 | C9 | 119.2° | 119.4° |
| C4 | C5 | N6 | 124.4° | 119.8° |
| C4 | C9 | C8 | 118.7° | 118.2° |
| C4 | C9 | H29 | 120.7° | 121.0° |
| C5 | N6 | C7 | 113.2° | 121.5° |
| N6 | C7 | C8 | 128.7° | 121.5° |
| N6 | C7 | CL26 | 113.4° | 119.3° |
| C8 | C7 | CL26 | 117.9° | 119.2° |
| C7 | C8 | C9 | 115.9° | 119.6° |
| C7 | C8 | H28 | 122.1° | 120.2° |
| C9 | C8 | H28 | 122.1° | 120.2° |
| C8 | C9 | H29 | 120.7° | 120.9° |
| C11 | C10 | C15 | 119.4° | 119.0° |
| C10 | C11 | C12 | 119.8° | 118.4° |
| C10 | C11 | H30 | 120.1° | 120.8° |
| C10 | C15 | N14 | 122.3° | 120.6° |
| C10 | C15 | H31 | 118.8° | 119.7° |
| C11 | C12 | C13 | 115.3° | 119.2° |
| C11 | C12 | C17 | 122.7° | 120.4° |
| C12 | C11 | H30 | 120.1° | 120.8° |
| C13 | C12 | C17 | 122.0° | 120.4° |
| C12 | C13 | N14 | 125.3° | 120.9° |
| C12 | C13 | O16 | 115.9° | 119.5° |
| C12 | C17 | C24 | 120.3° | 117.5° |
| C12 | C17 | C25 | 118.8° | 117.5° |
| C12 | C17 | H32 | 115.9° | 115.6° |
| N14 | C13 | O16 | 118.8° | 119.5° |
| C13 | N14 | C15 | 117.9° | 121.8° |
| C13 | O16 | C18 | 120.1° | 117.0° |
| N14 | C15 | H31 | 118.9° | 119.7° |
| O16 | C18 | C19 | 101.7° | 109.5° |
| O16 | C18 | C23 | 107.8° | 109.5° |
| O16 | C18 | H33 | 114.3° | 109.6° |
| C24 | C17 | C25 | 59.2° | 60.0° |
| C17 | C24 | C25 | 60.4° | 60.0° |
| C24 | C17 | H32 | 115.3° | 117.5° |
| C17 | C24 | H43 | 119.9° | 117.5° |
| C17 | C24 | H42 | 119.9° | 117.5° |
| C17 | C25 | C24 | 60.4° | 60.0° |
| C25 | C17 | H32 | 115.3° | 117.5° |
| C17 | C25 | H44 | 119.9° | 117.5° |
| C17 | C25 | H45 | 119.9° | 117.5° |
| C19 | C18 | C23 | 107.7° | 109.1° |
| C18 | C19 | C20 | 107.9° | 109.1° |
| C19 | C18 | H33 | 112.3° | 109.5° |
| C18 | C19 | H35 | 109.9° | 109.6° |
| C18 | C19 | H34 | 109.9° | 109.6° |
| C18 | C23 | C22 | 110.9° | 109.1° |
| C23 | C18 | H33 | 112.4° | 109.6° |
| C18 | C23 | H41 | 109.1° | 109.6° |
| C18 | C23 | H40 | 109.1° | 109.5° |
| C19 | C20 | O21 | 108.9° | 109.4° |
| C20 | C19 | H35 | 109.9° | 109.5° |
| C20 | C19 | H34 | 109.9° | 109.5° |
| C19 | C20 | H36 | 109.6° | 109.5° |
| C19 | C20 | H37 | 109.6° | 109.5° |
| C20 | O21 | C22 | 115.2° | 114.1° |
| O21 | C20 | H36 | 109.6° | 109.4° |
| O21 | C20 | H37 | 109.6° | 109.4° |
| O21 | C22 | C23 | 113.0° | 109.4° |
| O21 | C22 | H39 | 108.6° | 109.5° |
| O21 | C22 | H38 | 108.6° | 109.5° |
| C23 | C22 | H39 | 108.6° | 109.5° |
| C23 | C22 | H38 | 108.6° | 109.5° |
| C22 | C23 | H41 | 109.1° | 109.5° |
| C22 | C23 | H40 | 109.1° | 109.5° |
| C25 | C24 | H43 | 119.9° | 117.5° |
| C25 | C24 | H42 | 119.9° | 117.5° |
| C24 | C25 | H44 | 119.9° | 117.5° |
| C24 | C25 | H45 | 119.9° | 117.5° |
| H35 | C19 | H34 | 109.5° | 109.6° |
| H36 | C20 | H37 | 109.5° | 109.5° |
| H39 | C22 | H38 | 109.4° | 109.4° |
| H41 | C23 | H40 | 109.5° | 109.6° |
| H43 | C24 | H42 | 109.5° | 115.5° |
| H44 | C25 | H45 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | N2 | C5 | H27 | 180.0° | 180.0° |
| N2 | N1 | C3 | C4 | 0.3° | 0.0° |
| N2 | N1 | C3 | C10 | 178.0° | 180.0° |
| N1 | N2 | C5 | C4 | 0.3° | 0.0° |
| N1 | N2 | C5 | N6 | 178.8° | 180.0° |
| C3 | N1 | N2 | C5 | 0.4° | 0.0° |
| N1 | C3 | C4 | C10 | 178.2° | 180.0° |
| N1 | C3 | C4 | C5 | 0.1° | 0.0° |
| N1 | C3 | C4 | C9 | 178.2° | 180.0° |
| N1 | C3 | C10 | C11 | 133.6° | 35.1° |
| N1 | C3 | C10 | C15 | 44.9° | 144.7° |
| C3 | N1 | N2 | H27 | 179.7° | 180.0° |
| N2 | C5 | C4 | C3 | 0.1° | 0.0° |
| N2 | C5 | C4 | N6 | 178.6° | 180.0° |
| N2 | C5 | C4 | C9 | 178.4° | 180.0° |
| N2 | C5 | N6 | C7 | 177.4° | 180.0° |
| C3 | C4 | C5 | C9 | 178.5° | 180.0° |
| C3 | C4 | C5 | N6 | 178.6° | 180.0° |
| C3 | C4 | C9 | C8 | 177.5° | 179.9° |
| C4 | C3 | C10 | C11 | 48.4° | 145.0° |
| C4 | C3 | C10 | C15 | 133.1° | 35.2° |
| C3 | C4 | C9 | H29 | 2.5° | 0.1° |
| C10 | C3 | C4 | C5 | 178.1° | 180.0° |
| C10 | C3 | C4 | C9 | 0.0° | 0.0° |
| C3 | C10 | C11 | C15 | 178.5° | 179.8° |
| C3 | C10 | C11 | C12 | 178.0° | 179.7° |
| C3 | C10 | C15 | N14 | 178.7° | 179.7° |
| C3 | C10 | C11 | H30 | 2.0° | 0.2° |
| C3 | C10 | C15 | H31 | 1.3° | 0.3° |
| C4 | C5 | N6 | C7 | 0.8° | 0.0° |
| C5 | C4 | C9 | C8 | 0.4° | 0.1° |
| C4 | C5 | N2 | H27 | 179.7° | 180.0° |
| C5 | C4 | C9 | H29 | 179.6° | 180.0° |
| C9 | C4 | C5 | N6 | 0.1° | 0.0° |
| C4 | C9 | C8 | C7 | 0.1° | 0.2° |
| C4 | C9 | C8 | H29 | 180.0° | 179.9° |
| C4 | C9 | C8 | H28 | 179.9° | 179.9° |
| C5 | N6 | C7 | C8 | 1.2° | 0.1° |
| C5 | N6 | C7 | CL26 | 176.6° | 180.0° |
| N6 | C5 | N2 | H27 | 1.2° | 0.0° |
| N6 | C7 | C8 | CL26 | 177.7° | 179.9° |
| N6 | C7 | C8 | C9 | 0.7° | 0.1° |
| N6 | C7 | C8 | H28 | 179.3° | 180.0° |
| C7 | C8 | C9 | H28 | 180.0° | 179.9° |
| C7 | C8 | C9 | H29 | 179.9° | 180.0° |
| CL26 | C7 | C8 | C9 | 177.0° | 179.9° |
| CL26 | C7 | C8 | H28 | 3.0° | 0.0° |
| C10 | C11 | C12 | H30 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.9° | 0.1° |
| C10 | C11 | C12 | C17 | 179.2° | 180.0° |
| C11 | C10 | C15 | N14 | 0.1° | 0.1° |
| C11 | C10 | C15 | H31 | 179.9° | 180.0° |
| C15 | C10 | C11 | C12 | 0.5° | 0.0° |
| C10 | C15 | N14 | C13 | 0.2° | 0.1° |
| C10 | C15 | N14 | H31 | 180.0° | 180.0° |
| C15 | C10 | C11 | H30 | 179.5° | 180.0° |
| C11 | C12 | C13 | C17 | 179.8° | 179.9° |
| C11 | C12 | C13 | N14 | 0.9° | 0.1° |
| C11 | C12 | C13 | O16 | 177.9° | 180.0° |
| C11 | C12 | C17 | C24 | 50.1° | 59.9° |
| C11 | C12 | C17 | C25 | 19.1° | 8.7° |
| C11 | C12 | C17 | H32 | 163.2° | 154.3° |
| C12 | C13 | N14 | O16 | 178.8° | 179.9° |
| C12 | C13 | N14 | C15 | 0.3° | 0.1° |
| C12 | C13 | O16 | C18 | 179.4° | 180.0° |
| C13 | C12 | C17 | C24 | 130.1° | 120.0° |
| C13 | C12 | C17 | C25 | 160.7° | 171.4° |
| C13 | C12 | C11 | H30 | 179.0° | 180.0° |
| C13 | C12 | C17 | H32 | 16.6° | 25.8° |
| C17 | C12 | C13 | N14 | 179.3° | 180.0° |
| C17 | C12 | C13 | O16 | 1.9° | 0.1° |
| C12 | C17 | C24 | C25 | 107.5° | 107.5° |
| C12 | C17 | C24 | H32 | 146.9° | 145.1° |
| C12 | C17 | C25 | H32 | 144.4° | 145.0° |
| C17 | C12 | C11 | H30 | 0.8° | 0.1° |
| C12 | C17 | C24 | H43 | 142.9° | 145.0° |
| C12 | C17 | C24 | H42 | 2.0° | 0.1° |
| C12 | C17 | C25 | H44 | 0.4° | 0.0° |
| C12 | C17 | C25 | H45 | 140.4° | 145.0° |
| N14 | C13 | O16 | C18 | 0.5° | 0.0° |
| C13 | N14 | C15 | H31 | 179.8° | 179.9° |
| O16 | C13 | N14 | C15 | 178.5° | 180.0° |
| C13 | O16 | C18 | C19 | 173.3° | 150.0° |
| C13 | O16 | C18 | C23 | 73.5° | 90.4° |
| C13 | O16 | C18 | H33 | 52.1° | 29.8° |
| O16 | C18 | C19 | C23 | 113.2° | 119.8° |
| O16 | C18 | C19 | H33 | 122.6° | 120.2° |
| O16 | C18 | C23 | H33 | 126.8° | 120.2° |
| O16 | C18 | C19 | C20 | 173.7° | 176.9° |
| O16 | C18 | C23 | C22 | 163.5° | 176.9° |
| O16 | C18 | C19 | H35 | 66.5° | 63.3° |
| O16 | C18 | C19 | H34 | 54.0° | 57.0° |
| O16 | C18 | C23 | H41 | 43.3° | 56.9° |
| O16 | C18 | C23 | H40 | 76.2° | 63.3° |
| C24 | C17 | C25 | H32 | 105.6° | 107.5° |
| C17 | C24 | C25 | H43 | 109.6° | 107.5° |
| C17 | C24 | C25 | H42 | 109.5° | 107.5° |
| C17 | C24 | H43 | H42 | 144.5° | 145.6° |
| C24 | C17 | C25 | H44 | 109.6° | 107.5° |
| C24 | C17 | C25 | H45 | 109.6° | 107.5° |
| C17 | C25 | H44 | H45 | 144.5° | 145.6° |
| C19 | C18 | C23 | H33 | 124.2° | 119.9° |
| C18 | C19 | C20 | H35 | 119.8° | 119.9° |
| C18 | C19 | C20 | H34 | 119.8° | 119.9° |
| C18 | C19 | C20 | O21 | 62.5° | 57.6° |
| C19 | C18 | C23 | C22 | 54.5° | 57.0° |
| C18 | C19 | H35 | H34 | 120.7° | 120.2° |
| C18 | C19 | C20 | H36 | 57.4° | 62.4° |
| C18 | C19 | C20 | H37 | 177.6° | 177.5° |
| C19 | C18 | C23 | H41 | 65.7° | 62.9° |
| C19 | C18 | C23 | H40 | 174.7° | 176.8° |
| C23 | C18 | C19 | C20 | 60.5° | 57.0° |
| C18 | C23 | C22 | O21 | 50.1° | 57.6° |
| C18 | C23 | C22 | H41 | 120.2° | 119.9° |
| C18 | C23 | C22 | H40 | 120.2° | 119.9° |
| C23 | C18 | C19 | H35 | 179.7° | 176.9° |
| C23 | C18 | C19 | H34 | 59.2° | 62.9° |
| C18 | C23 | C22 | H39 | 70.4° | 177.6° |
| C18 | C23 | C22 | H38 | 170.7° | 62.4° |
| C18 | C23 | H41 | H40 | 119.3° | 120.2° |
| C19 | C20 | O21 | H36 | 119.9° | 120.0° |
| C19 | C20 | O21 | H37 | 119.9° | 120.0° |
| C19 | C20 | O21 | C22 | 59.4° | 61.1° |
| C20 | C19 | C18 | H33 | 63.7° | 62.9° |
| C20 | C19 | H35 | H34 | 120.7° | 120.1° |
| C19 | C20 | H36 | H37 | 120.3° | 120.1° |
| C20 | O21 | C22 | C23 | 53.6° | 61.1° |
| O21 | C20 | C19 | H35 | 177.8° | 177.5° |
| O21 | C20 | C19 | H34 | 57.3° | 62.3° |
| O21 | C20 | H36 | H37 | 120.3° | 120.0° |
| C20 | O21 | C22 | H39 | 67.0° | 178.9° |
| C20 | O21 | C22 | H38 | 174.1° | 58.9° |
| O21 | C22 | C23 | H39 | 120.5° | 120.0° |
| O21 | C22 | C23 | H38 | 120.6° | 120.0° |
| C22 | O21 | C20 | H36 | 60.5° | 58.8° |
| C22 | O21 | C20 | H37 | 179.3° | 178.9° |
| O21 | C22 | H39 | H38 | 118.4° | 120.0° |
| O21 | C22 | C23 | H41 | 70.1° | 62.3° |
| O21 | C22 | C23 | H40 | 170.3° | 177.5° |
| C22 | C23 | C18 | H33 | 69.7° | 62.9° |
| C23 | C22 | H39 | H38 | 118.4° | 120.0° |
| C22 | C23 | H41 | H40 | 119.4° | 120.1° |
| C25 | C24 | H43 | H42 | 144.6° | 145.7° |
| C24 | C25 | H44 | H45 | 144.5° | 145.8° |
| H32 | C17 | C24 | H43 | 4.0° | 0.1° |
| H32 | C17 | C24 | H42 | 144.8° | 145.0° |
| H32 | C17 | C25 | H44 | 144.8° | 145.0° |
| H32 | C17 | C25 | H45 | 4.0° | 0.0° |
| H33 | C18 | C19 | H35 | 56.1° | 57.0° |
| H33 | C18 | C19 | H34 | 176.5° | 177.2° |
| H33 | C18 | C23 | H41 | 170.1° | 177.2° |
| H33 | C18 | C23 | H40 | 50.5° | 56.9° |
| H35 | C19 | C20 | H36 | 62.3° | 57.6° |
| H35 | C19 | C20 | H37 | 57.9° | 62.5° |
| H34 | C19 | C20 | H36 | 177.2° | 177.7° |
| H34 | C19 | C20 | H37 | 62.6° | 57.6° |
| H39 | C22 | C23 | H41 | 169.4° | 57.7° |
| H39 | C22 | C23 | H40 | 49.8° | 62.5° |
| H38 | C22 | C23 | H41 | 50.5° | 177.6° |
| H38 | C22 | C23 | H40 | 69.1° | 57.5° |
| H43 | C24 | C25 | H44 | 140.9° | 145.1° |
| H43 | C24 | C25 | H45 | 0.1° | 0.0° |
| H42 | C24 | C25 | H44 | 0.0° | 0.1° |
| H42 | C24 | C25 | H45 | 140.8° | 145.0° |
| H28 | C8 | C9 | H29 | 0.1° | 0.1° |
