XHC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.34Å | 1.42Å | |
| N1 | C3 | sing | 1.35Å | 1.41Å | |
| N1 | C6 | sing | 1.46Å | 1.46Å | |
| C2 | N4 | sing | 1.35Å | 1.39Å | |
| C2 | O8 | doub | 1.22Å | 1.21Å | |
| C3 | C5 | sing | 1.52Å | 1.55Å | |
| C3 | O9 | doub | 1.21Å | 1.19Å | |
| N4 | C5 | sing | 1.47Å | 1.49Å | |
| C5 | C7 | sing | 1.51Å | 1.52Å | |
| C5 | C13 | sing | 1.53Å | 1.54Å | |
| C6 | C12 | sing | 1.51Å | 1.54Å | |
| C7 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
| C7 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | CL18 | sing | 1.74Å | 1.77Å | |
| C14 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C23 | sing | 1.51Å | 1.47Å | |
| C19 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | C24 | sing | 1.51Å | 1.52Å | |
| C24 | C25 | sing | 1.51Å | 1.54Å | |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | CL31 | sing | 1.74Å | 1.78Å | |
| C28 | C29 | sing | 1.38Å | 1.41Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| C6 | H19 | sing | 1.09Å | 1.10Å | |
| C6 | H20 | sing | 1.09Å | 1.10Å | |
| C29 | H21 | sing | 1.08Å | 1.08Å | |
| C30 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C3 | 109.8° | 111.6° |
| C2 | N1 | C6 | 123.3° | 124.2° |
| N1 | C2 | N4 | 107.8° | 112.5° |
| N1 | C2 | O8 | 126.6° | 123.8° |
| C3 | N1 | C6 | 126.8° | 124.2° |
| N1 | C3 | C5 | 109.3° | 105.7° |
| N1 | C3 | O9 | 122.4° | 127.2° |
| N1 | C6 | C12 | 107.1° | 109.5° |
| N1 | C6 | H19 | 110.1° | 109.5° |
| N1 | C6 | H20 | 110.0° | 109.5° |
| N4 | C2 | O8 | 125.5° | 123.8° |
| C2 | N4 | C5 | 113.4° | 106.6° |
| C2 | N4 | H18 | 123.3° | 126.7° |
| C5 | C3 | O9 | 128.2° | 127.1° |
| C3 | C5 | N4 | 99.5° | 103.6° |
| C3 | C5 | C7 | 106.2° | 110.6° |
| C3 | C5 | C13 | 116.3° | 110.6° |
| N4 | C5 | C7 | 107.5° | 110.6° |
| N4 | C5 | C13 | 112.9° | 110.5° |
| C5 | N4 | H18 | 123.3° | 126.8° |
| C7 | C5 | C13 | 113.3° | 110.7° |
| C5 | C7 | C10 | 115.0° | 120.0° |
| C5 | C7 | C11 | 128.3° | 119.9° |
| C5 | C13 | H3 | 109.5° | 109.5° |
| C5 | C13 | H4 | 109.5° | 109.5° |
| C5 | C13 | H5 | 109.5° | 109.4° |
| C6 | C12 | C19 | 120.6° | 120.0° |
| C6 | C12 | C20 | 121.3° | 120.0° |
| C12 | C6 | H19 | 110.1° | 109.5° |
| C12 | C6 | H20 | 110.1° | 109.5° |
| C10 | C7 | C11 | 116.6° | 120.0° |
| C7 | C10 | C16 | 124.3° | 120.0° |
| C7 | C10 | H1 | 117.9° | 120.1° |
| C7 | C11 | C15 | 120.0° | 120.0° |
| C7 | C11 | H2 | 120.0° | 120.1° |
| C10 | C16 | C17 | 118.6° | 120.0° |
| C16 | C10 | H1 | 117.9° | 119.9° |
| C10 | C16 | H7 | 120.7° | 120.0° |
| C11 | C15 | C17 | 120.8° | 120.0° |
| C15 | C11 | H2 | 120.0° | 119.9° |
| C11 | C15 | H6 | 119.6° | 120.0° |
| C19 | C12 | C20 | 118.1° | 120.0° |
| C12 | C19 | C22 | 121.5° | 120.0° |
| C12 | C19 | H8 | 119.3° | 120.0° |
| C12 | C20 | C21 | 120.2° | 120.0° |
| C12 | C20 | H9 | 119.9° | 120.0° |
| CL18 | C14 | C21 | 116.9° | 120.0° |
| CL18 | C14 | C22 | 121.5° | 120.0° |
| C21 | C14 | C22 | 121.5° | 119.9° |
| C14 | C21 | C20 | 119.5° | 120.0° |
| C14 | C21 | C24 | 118.5° | 120.0° |
| C14 | C22 | C19 | 118.6° | 120.0° |
| C14 | C22 | H10 | 120.7° | 120.0° |
| C15 | C17 | C16 | 119.8° | 120.0° |
| C15 | C17 | C23 | 123.0° | 120.0° |
| C17 | C15 | H6 | 119.6° | 120.0° |
| C16 | C17 | C23 | 117.2° | 120.0° |
| C17 | C16 | H7 | 120.7° | 120.0° |
| C17 | C23 | H11 | 109.5° | 109.4° |
| C17 | C23 | H12 | 109.5° | 109.5° |
| C17 | C23 | H13 | 109.5° | 109.5° |
| C22 | C19 | H8 | 119.2° | 120.0° |
| C19 | C22 | H10 | 120.7° | 120.0° |
| C20 | C21 | C24 | 122.0° | 120.0° |
| C21 | C20 | H9 | 119.9° | 120.0° |
| C21 | C24 | C25 | 110.2° | 109.5° |
| C21 | C24 | H14 | 109.3° | 109.5° |
| C21 | C24 | H15 | 109.3° | 109.5° |
| C24 | C25 | C26 | 118.0° | 120.0° |
| C24 | C25 | C30 | 120.7° | 120.0° |
| C25 | C24 | H14 | 109.3° | 109.4° |
| C25 | C24 | H15 | 109.3° | 109.4° |
| C26 | C25 | C30 | 121.3° | 120.0° |
| C25 | C26 | C27 | 120.6° | 120.0° |
| C25 | C26 | H16 | 119.7° | 120.0° |
| C25 | C30 | C29 | 118.5° | 120.0° |
| C25 | C30 | H22 | 120.8° | 120.0° |
| C26 | C27 | C28 | 117.8° | 120.0° |
| C27 | C26 | H16 | 119.6° | 120.0° |
| C26 | C27 | H17 | 121.1° | 120.1° |
| C27 | C28 | CL31 | 117.2° | 120.0° |
| C27 | C28 | C29 | 122.7° | 120.0° |
| C28 | C27 | H17 | 121.1° | 120.0° |
| CL31 | C28 | C29 | 120.1° | 120.0° |
| C28 | C29 | C30 | 119.1° | 120.0° |
| C28 | C29 | H21 | 120.4° | 120.0° |
| C30 | C29 | H21 | 120.5° | 120.0° |
| C29 | C30 | H22 | 120.7° | 119.9° |
| H3 | C13 | H4 | 109.4° | 109.5° |
| H3 | C13 | H5 | 109.5° | 109.5° |
| H4 | C13 | H5 | 109.5° | 109.4° |
| H11 | C23 | H12 | 109.4° | 109.5° |
| H11 | C23 | H13 | 109.5° | 109.5° |
| H12 | C23 | H13 | 109.5° | 109.4° |
| H14 | C24 | H15 | 109.5° | 109.5° |
| H19 | C6 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C3 | C6 | 178.2° | 179.7° |
| N1 | C2 | N4 | O8 | 179.3° | 180.0° |
| C2 | N1 | C3 | C5 | 1.7° | 0.0° |
| C2 | N1 | C3 | O9 | 178.8° | 180.0° |
| N1 | C2 | N4 | C5 | 1.5° | 0.0° |
| C2 | N1 | C6 | C12 | 99.4° | 90.0° |
| N1 | C2 | N4 | H18 | 178.5° | 180.0° |
| C2 | N1 | C6 | H19 | 20.2° | 150.0° |
| C2 | N1 | C6 | H20 | 140.9° | 30.0° |
| C3 | N1 | C2 | N4 | 0.2° | 0.0° |
| C3 | N1 | C2 | O8 | 179.5° | 180.0° |
| N1 | C3 | C5 | O9 | 176.8° | 179.9° |
| N1 | C3 | C5 | N4 | 2.4° | 0.0° |
| N1 | C3 | C5 | C7 | 109.1° | 118.5° |
| N1 | C3 | C5 | C13 | 123.9° | 118.5° |
| C3 | N1 | C6 | C12 | 78.5° | 90.3° |
| C3 | N1 | C6 | H19 | 161.9° | 29.7° |
| C3 | N1 | C6 | H20 | 41.1° | 149.7° |
| C6 | N1 | C2 | N4 | 178.0° | 179.7° |
| C6 | N1 | C2 | O8 | 1.3° | 0.2° |
| C6 | N1 | C3 | C5 | 176.4° | 179.7° |
| C6 | N1 | C3 | O9 | 0.6° | 0.2° |
| N1 | C6 | C12 | H19 | 119.7° | 120.0° |
| N1 | C6 | C12 | H20 | 119.6° | 120.0° |
| N1 | C6 | C12 | C19 | 69.9° | 90.0° |
| N1 | C6 | C12 | C20 | 109.6° | 90.1° |
| N1 | C6 | H19 | H20 | 121.1° | 120.0° |
| C2 | N4 | C5 | C3 | 2.3° | 0.0° |
| C2 | N4 | C5 | H18 | 180.0° | 180.0° |
| C2 | N4 | C5 | C7 | 108.1° | 118.5° |
| C2 | N4 | C5 | C13 | 126.3° | 118.5° |
| O8 | C2 | N4 | C5 | 177.8° | 180.0° |
| O8 | C2 | N4 | H18 | 2.2° | 0.0° |
| C3 | C5 | N4 | C7 | 110.4° | 118.6° |
| C3 | C5 | N4 | C13 | 123.9° | 118.5° |
| C3 | C5 | C7 | C13 | 128.8° | 122.9° |
| C3 | C5 | C7 | C10 | 73.7° | 150.0° |
| C3 | C5 | C7 | C11 | 103.5° | 30.0° |
| C3 | C5 | C13 | H3 | 180.0° | 59.3° |
| C3 | C5 | C13 | H4 | 60.0° | 179.3° |
| C3 | C5 | C13 | H5 | 60.0° | 60.8° |
| C3 | C5 | N4 | H18 | 177.7° | 180.0° |
| O9 | C3 | C5 | N4 | 179.2° | 180.0° |
| O9 | C3 | C5 | C7 | 67.8° | 61.4° |
| O9 | C3 | C5 | C13 | 59.3° | 61.6° |
| N4 | C5 | C7 | C13 | 125.4° | 122.8° |
| N4 | C5 | C7 | C10 | 32.1° | 35.8° |
| N4 | C5 | C7 | C11 | 150.7° | 144.2° |
| N4 | C5 | C13 | H3 | 65.9° | 54.9° |
| N4 | C5 | C13 | H4 | 174.1° | 65.1° |
| N4 | C5 | C13 | H5 | 54.1° | 174.9° |
| C5 | C7 | C10 | C11 | 177.5° | 180.0° |
| C5 | C7 | C10 | C16 | 179.1° | 180.0° |
| C5 | C7 | C11 | C15 | 178.1° | 179.4° |
| C5 | C7 | C10 | H1 | 0.9° | 0.3° |
| C5 | C7 | C11 | H2 | 1.9° | 0.3° |
| C7 | C5 | C13 | H3 | 56.6° | 177.8° |
| C7 | C5 | C13 | H4 | 63.4° | 57.7° |
| C7 | C5 | C13 | H5 | 176.5° | 62.2° |
| C7 | C5 | N4 | H18 | 71.9° | 61.4° |
| C13 | C5 | C7 | C10 | 157.5° | 87.1° |
| C13 | C5 | C7 | C11 | 25.3° | 93.0° |
| C5 | C13 | H3 | H4 | 120.0° | 120.0° |
| C5 | C13 | H3 | H5 | 120.0° | 120.0° |
| C5 | C13 | H4 | H5 | 120.0° | 119.9° |
| C13 | C5 | N4 | H18 | 53.8° | 61.5° |
| C6 | C12 | C19 | C20 | 179.5° | 179.9° |
| C6 | C12 | C19 | C22 | 179.8° | 180.0° |
| C6 | C12 | C20 | C21 | 173.8° | 179.4° |
| C6 | C12 | C19 | H8 | 0.2° | 0.3° |
| C6 | C12 | C20 | H9 | 6.2° | 0.4° |
| C12 | C6 | H19 | H20 | 121.1° | 120.0° |
| C7 | C10 | C16 | H1 | 180.0° | 179.8° |
| C10 | C7 | C11 | C15 | 1.0° | 0.6° |
| C7 | C10 | C16 | C17 | 1.0° | 0.3° |
| C10 | C7 | C11 | H2 | 179.0° | 179.7° |
| C7 | C10 | C16 | H7 | 179.0° | 179.7° |
| C11 | C7 | C10 | C16 | 1.6° | 0.0° |
| C7 | C11 | C15 | H2 | 180.0° | 179.1° |
| C7 | C11 | C15 | C17 | 0.1° | 0.8° |
| C11 | C7 | C10 | H1 | 178.4° | 179.7° |
| C7 | C11 | C15 | H6 | 179.9° | 179.2° |
| C10 | C16 | C17 | C15 | 0.3° | 0.0° |
| C10 | C16 | C17 | H7 | 180.0° | 180.0° |
| C10 | C16 | C17 | C23 | 180.0° | 180.0° |
| C11 | C15 | C17 | H6 | 180.0° | 180.0° |
| C11 | C15 | C17 | C16 | 0.8° | 0.5° |
| C11 | C15 | C17 | C23 | 179.5° | 179.4° |
| C12 | C19 | C22 | C14 | 6.4° | 0.2° |
| C12 | C19 | C22 | H8 | 180.0° | 179.7° |
| C19 | C12 | C20 | C21 | 6.7° | 0.6° |
| C19 | C12 | C20 | H9 | 173.4° | 179.7° |
| C12 | C19 | C22 | H10 | 173.6° | 179.8° |
| C19 | C12 | C6 | H19 | 49.8° | 30.0° |
| C19 | C12 | C6 | H20 | 170.5° | 150.0° |
| C12 | C20 | C21 | C14 | 6.3° | 0.9° |
| C20 | C12 | C19 | C22 | 0.3° | 0.1° |
| C12 | C20 | C21 | H9 | 180.0° | 179.0° |
| C12 | C20 | C21 | C24 | 174.2° | 179.1° |
| C20 | C12 | C19 | H8 | 179.7° | 179.6° |
| C20 | C12 | C6 | H19 | 130.7° | 149.9° |
| C20 | C12 | C6 | H20 | 10.0° | 29.9° |
| CL18 | C14 | C21 | C22 | 179.6° | 180.0° |
| CL18 | C14 | C22 | C19 | 172.8° | 180.0° |
| CL18 | C14 | C21 | C20 | 179.1° | 179.4° |
| CL18 | C14 | C21 | C24 | 1.4° | 0.5° |
| CL18 | C14 | C22 | H10 | 7.2° | 0.0° |
| C21 | C14 | C22 | C19 | 6.8° | 0.0° |
| C14 | C21 | C20 | C24 | 179.5° | 180.0° |
| C14 | C21 | C24 | C25 | 90.8° | 80.0° |
| C14 | C21 | C20 | H9 | 173.7° | 179.9° |
| C21 | C14 | C22 | H10 | 173.1° | 180.0° |
| C14 | C21 | C24 | H14 | 149.1° | 39.9° |
| C14 | C21 | C24 | H15 | 29.3° | 160.0° |
| C14 | C22 | C19 | H10 | 180.0° | 180.0° |
| C22 | C14 | C21 | C20 | 0.6° | 0.6° |
| C22 | C14 | C21 | C24 | 179.0° | 179.4° |
| C14 | C22 | C19 | H8 | 173.6° | 179.9° |
| C15 | C17 | C16 | C23 | 179.7° | 179.9° |
| C17 | C15 | C11 | H2 | 179.9° | 180.0° |
| C15 | C17 | C16 | H7 | 179.8° | 180.0° |
| C15 | C17 | C23 | H11 | 90.2° | 90.0° |
| C15 | C17 | C23 | H12 | 149.8° | 150.0° |
| C15 | C17 | C23 | H13 | 29.8° | 30.0° |
| C17 | C16 | C10 | H1 | 179.0° | 180.0° |
| C16 | C17 | C15 | H6 | 179.2° | 179.5° |
| C16 | C17 | C23 | H11 | 90.1° | 90.1° |
| C16 | C17 | C23 | H12 | 29.9° | 29.9° |
| C16 | C17 | C23 | H13 | 149.9° | 150.0° |
| C23 | C17 | C15 | H6 | 0.5° | 0.6° |
| C23 | C17 | C16 | H7 | 0.1° | 0.0° |
| C17 | C23 | H11 | H12 | 120.0° | 120.0° |
| C17 | C23 | H11 | H13 | 120.0° | 120.0° |
| C17 | C23 | H12 | H13 | 120.0° | 120.1° |
| C20 | C21 | C24 | C25 | 89.7° | 100.0° |
| C20 | C21 | C24 | H14 | 30.4° | 140.0° |
| C20 | C21 | C24 | H15 | 150.2° | 19.9° |
| C21 | C24 | C25 | H14 | 120.1° | 120.0° |
| C21 | C24 | C25 | H15 | 120.1° | 120.0° |
| C21 | C24 | C25 | C26 | 101.9° | 89.9° |
| C21 | C24 | C25 | C30 | 78.9° | 90.3° |
| C24 | C21 | C20 | H9 | 5.8° | 0.1° |
| C21 | C24 | H14 | H15 | 119.7° | 120.1° |
| C24 | C25 | C26 | C30 | 179.2° | 179.8° |
| C24 | C25 | C26 | C27 | 179.8° | 180.0° |
| C24 | C25 | C30 | C29 | 179.8° | 179.7° |
| C25 | C24 | H14 | H15 | 119.7° | 119.9° |
| C24 | C25 | C26 | H16 | 0.2° | 0.0° |
| C24 | C25 | C30 | H22 | 0.2° | 0.0° |
| C25 | C26 | C27 | H16 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.3° | 0.1° |
| C26 | C25 | C30 | C29 | 0.6° | 0.5° |
| C26 | C25 | C24 | H14 | 138.0° | 30.0° |
| C26 | C25 | C24 | H15 | 18.2° | 150.0° |
| C25 | C26 | C27 | H17 | 179.7° | 180.0° |
| C26 | C25 | C30 | H22 | 179.4° | 179.8° |
| C30 | C25 | C26 | C27 | 0.6° | 0.2° |
| C25 | C30 | C29 | C28 | 0.3° | 0.6° |
| C25 | C30 | C29 | H22 | 180.0° | 179.7° |
| C30 | C25 | C24 | H14 | 41.2° | 149.8° |
| C30 | C25 | C24 | H15 | 161.1° | 29.8° |
| C30 | C25 | C26 | H16 | 179.4° | 179.8° |
| C25 | C30 | C29 | H21 | 179.7° | 179.7° |
| C26 | C27 | C28 | H17 | 180.0° | 180.0° |
| C26 | C27 | C28 | CL31 | 179.6° | 180.0° |
| C26 | C27 | C28 | C29 | 0.0° | 0.0° |
| C27 | C28 | CL31 | C29 | 179.5° | 180.0° |
| C27 | C28 | C29 | C30 | 0.0° | 0.3° |
| C28 | C27 | C26 | H16 | 179.7° | 180.0° |
| C27 | C28 | C29 | H21 | 180.0° | 180.0° |
| CL31 | C28 | C29 | C30 | 179.6° | 179.7° |
| CL31 | C28 | C27 | H17 | 0.5° | 0.1° |
| CL31 | C28 | C29 | H21 | 0.5° | 0.0° |
| C28 | C29 | C30 | H21 | 180.0° | 179.7° |
| C29 | C28 | C27 | H17 | 180.0° | 180.0° |
| C28 | C29 | C30 | H22 | 179.7° | 179.7° |
| H1 | C10 | C16 | H7 | 1.0° | 0.0° |
| H2 | C11 | C15 | H6 | 0.1° | 0.0° |
| H3 | C13 | H4 | H5 | 120.0° | 120.0° |
| H8 | C19 | C22 | H10 | 6.4° | 0.1° |
| H11 | C23 | H12 | H13 | 120.0° | 120.0° |
| H16 | C26 | C27 | H17 | 0.3° | 0.0° |
| H21 | C29 | C30 | H22 | 0.3° | 0.0° |
