XHX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.76Å | 1.72Å | Aromatic |
| S1 | C3 | sing | 1.76Å | 1.69Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | N1 | doub | 1.29Å | 1.28Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | N3 | sing | 1.39Å | 1.33Å | |
| C3 | N2 | doub | 1.30Å | 1.30Å | Aromatic |
| N3 | C4 | sing | 1.35Å | 1.34Å | |
| N1 | N2 | sing | 1.26Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.48Å | 1.48Å | |
| C5 | C17 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | O1 | doub | 1.22Å | 1.22Å | |
| C9 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.49Å | |
| C14 | C13 | sing | 1.54Å | 1.53Å | |
| C14 | C15 | sing | 1.54Å | 1.53Å | |
| C10 | C12 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C13 | N4 | sing | 1.47Å | 1.45Å | |
| C13 | C16 | sing | 1.54Å | 1.53Å | |
| C12 | N4 | sing | 1.47Å | 1.42Å | |
| C12 | C11 | sing | 1.53Å | 1.50Å | |
| C15 | C16 | sing | 1.54Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H18 | sing | 1.08Å | 1.08Å | |
| C7 | H19 | sing | 1.08Å | 1.08Å | |
| C8 | H20 | sing | 1.08Å | 1.08Å | |
| N3 | H23 | sing | 0.97Å | 1.00Å | |
| N4 | H24 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C3 | 86.2° | 88.9° |
| S1 | C2 | C1 | 122.6° | 126.1° |
| S1 | C2 | N1 | 113.4° | 107.8° |
| S1 | C3 | N3 | 123.4° | 126.2° |
| S1 | C3 | N2 | 114.1° | 107.7° |
| C1 | C2 | N1 | 124.0° | 126.1° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | N1 | N2 | 111.7° | 118.0° |
| C6 | C7 | C8 | 120.0° | 120.2° |
| C7 | C6 | C5 | 119.8° | 119.8° |
| C7 | C6 | H18 | 120.1° | 120.1° |
| C6 | C7 | H19 | 120.0° | 119.9° |
| C7 | C8 | C9 | 120.8° | 120.3° |
| C8 | C7 | H19 | 120.0° | 120.0° |
| C7 | C8 | H20 | 119.6° | 119.8° |
| C6 | C5 | C4 | 119.1° | 120.1° |
| C6 | C5 | C17 | 119.8° | 119.7° |
| C5 | C6 | H18 | 120.1° | 120.1° |
| N3 | C3 | N2 | 122.5° | 126.1° |
| C3 | N3 | C4 | 120.5° | 120.0° |
| C3 | N3 | H23 | 119.7° | 120.0° |
| C3 | N2 | N1 | 111.3° | 117.6° |
| N3 | C4 | C5 | 117.6° | 120.0° |
| N3 | C4 | O1 | 120.6° | 120.0° |
| C4 | N3 | H23 | 119.7° | 120.0° |
| C8 | C9 | C17 | 119.1° | 120.2° |
| C8 | C9 | C10 | 121.2° | 119.9° |
| C9 | C8 | H20 | 119.6° | 119.9° |
| C4 | C5 | C17 | 121.1° | 120.1° |
| C5 | C4 | O1 | 121.8° | 120.0° |
| C5 | C17 | C9 | 120.5° | 119.8° |
| C5 | C17 | H15 | 119.7° | 120.1° |
| C17 | C9 | C10 | 119.7° | 119.9° |
| C9 | C17 | H15 | 119.8° | 120.1° |
| C9 | C10 | C12 | 117.7° | 117.5° |
| C9 | C10 | C11 | 123.2° | 117.5° |
| C9 | C10 | H4 | 115.1° | 115.6° |
| C13 | C14 | C15 | 87.6° | 87.1° |
| C14 | C13 | N4 | 118.7° | 113.6° |
| C14 | C13 | C16 | 87.9° | 87.1° |
| C14 | C13 | H8 | 109.5° | 113.7° |
| C13 | C14 | H9 | 114.6° | 113.6° |
| C13 | C14 | H10 | 114.7° | 113.6° |
| C14 | C15 | C16 | 87.8° | 87.1° |
| C15 | C14 | H9 | 114.6° | 113.6° |
| C15 | C14 | H10 | 114.6° | 113.6° |
| C14 | C15 | H11 | 114.6° | 113.7° |
| C14 | C15 | H12 | 114.6° | 113.6° |
| C12 | C10 | C11 | 59.9° | 60.0° |
| C10 | C12 | N4 | 117.0° | 117.5° |
| C10 | C12 | C11 | 59.5° | 60.0° |
| C12 | C10 | H4 | 114.6° | 117.5° |
| C10 | C12 | H7 | 115.7° | 117.5° |
| C10 | C11 | C12 | 60.6° | 60.0° |
| C11 | C10 | H4 | 114.9° | 117.5° |
| C10 | C11 | H5 | 119.9° | 117.5° |
| C10 | C11 | H6 | 119.9° | 117.6° |
| N4 | C13 | C16 | 118.6° | 113.6° |
| C13 | N4 | C12 | 105.9° | 111.0° |
| N4 | C13 | H8 | 110.6° | 112.8° |
| C13 | N4 | H24 | 110.4° | 111.0° |
| C13 | C16 | C15 | 87.6° | 87.1° |
| C16 | C13 | H8 | 109.5° | 113.6° |
| C13 | C16 | H13 | 114.6° | 113.6° |
| C13 | C16 | H14 | 114.6° | 113.7° |
| N4 | C12 | C11 | 118.6° | 117.5° |
| N4 | C12 | H7 | 117.5° | 115.5° |
| C12 | N4 | H24 | 110.4° | 111.0° |
| C12 | C11 | H5 | 119.9° | 117.5° |
| C12 | C11 | H6 | 119.9° | 117.6° |
| C11 | C12 | H7 | 115.9° | 117.5° |
| C16 | C15 | H11 | 114.6° | 113.6° |
| C16 | C15 | H12 | 114.6° | 113.6° |
| C15 | C16 | H13 | 114.7° | 113.6° |
| C15 | C16 | H14 | 114.6° | 113.6° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H5 | C11 | H6 | 109.5° | 115.5° |
| H9 | C14 | H10 | 109.5° | 113.0° |
| H11 | C15 | H12 | 109.5° | 112.9° |
| H13 | C16 | H14 | 109.4° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | C1 | N1 | 179.4° | 179.7° |
| C2 | S1 | C3 | N3 | 163.8° | 180.0° |
| C2 | S1 | C3 | N2 | 16.1° | 0.3° |
| S1 | C2 | N1 | N2 | 12.5° | 0.3° |
| S1 | C2 | C1 | H1 | 0.0° | 90.3° |
| S1 | C2 | C1 | H2 | 120.0° | 29.7° |
| S1 | C2 | C1 | H3 | 120.0° | 149.7° |
| C3 | S1 | C2 | C1 | 163.3° | 179.9° |
| C3 | S1 | C2 | N1 | 16.1° | 0.3° |
| S1 | C3 | N3 | N2 | 179.9° | 179.7° |
| S1 | C3 | N3 | C4 | 141.8° | 179.7° |
| S1 | C3 | N2 | N1 | 12.6° | 0.2° |
| S1 | C3 | N3 | H23 | 38.2° | 0.4° |
| C1 | C2 | N1 | N2 | 166.9° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | N1 | N2 | C3 | 0.1° | 0.0° |
| N1 | C2 | C1 | H1 | 179.4° | 90.0° |
| N1 | C2 | C1 | H2 | 60.6° | 150.0° |
| N1 | C2 | C1 | H3 | 59.4° | 29.9° |
| C6 | C7 | C8 | H19 | 180.0° | 179.9° |
| C7 | C6 | C5 | H18 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 1.1° | 0.2° |
| C7 | C6 | C5 | C4 | 179.5° | 179.9° |
| C7 | C6 | C5 | C17 | 0.0° | 0.0° |
| C6 | C7 | C8 | H20 | 178.9° | 179.9° |
| C8 | C7 | C6 | C5 | 0.4° | 0.0° |
| C7 | C8 | C9 | H20 | 180.0° | 179.9° |
| C7 | C8 | C9 | C17 | 1.3° | 0.4° |
| C7 | C8 | C9 | C10 | 178.5° | 180.0° |
| C8 | C7 | C6 | H18 | 179.6° | 180.0° |
| C6 | C5 | C4 | N3 | 8.9° | 0.1° |
| C6 | C5 | C4 | C17 | 179.5° | 179.9° |
| C6 | C5 | C4 | O1 | 171.0° | 180.0° |
| C6 | C5 | C17 | C9 | 0.3° | 0.2° |
| C6 | C5 | C17 | H15 | 179.7° | 180.0° |
| C5 | C6 | C7 | H19 | 179.6° | 180.0° |
| C3 | N3 | C4 | H23 | 180.0° | 180.0° |
| N3 | C3 | N2 | N1 | 167.3° | 180.0° |
| C3 | N3 | C4 | C5 | 164.4° | 180.0° |
| C3 | N3 | C4 | O1 | 15.5° | 0.0° |
| N2 | C3 | N3 | C4 | 38.3° | 0.0° |
| N2 | C3 | N3 | H23 | 141.8° | 180.0° |
| N3 | C4 | C5 | O1 | 180.0° | 180.0° |
| N3 | C4 | C5 | C17 | 170.6° | 180.0° |
| C8 | C9 | C17 | C5 | 0.9° | 0.4° |
| C8 | C9 | C17 | C10 | 177.2° | 179.6° |
| C8 | C9 | C10 | C12 | 141.5° | 60.0° |
| C8 | C9 | C10 | C11 | 148.0° | 8.6° |
| C8 | C9 | C10 | H4 | 1.5° | 154.4° |
| C8 | C9 | C17 | H15 | 179.1° | 179.8° |
| C9 | C8 | C7 | H19 | 178.9° | 179.7° |
| C4 | C5 | C17 | C9 | 179.3° | 179.7° |
| C4 | C5 | C17 | H15 | 0.7° | 0.1° |
| C4 | C5 | C6 | H18 | 0.5° | 0.1° |
| C5 | C4 | N3 | H23 | 15.5° | 0.1° |
| C17 | C5 | C4 | O1 | 9.4° | 0.1° |
| C5 | C17 | C9 | H15 | 180.0° | 179.8° |
| C5 | C17 | C9 | C10 | 178.1° | 180.0° |
| C17 | C5 | C6 | H18 | 180.0° | 180.0° |
| O1 | C4 | N3 | H23 | 164.5° | 180.0° |
| C17 | C9 | C10 | C12 | 35.7° | 120.5° |
| C17 | C9 | C10 | C11 | 34.9° | 170.9° |
| C17 | C9 | C10 | H4 | 175.6° | 25.2° |
| C17 | C9 | C8 | H20 | 178.7° | 179.7° |
| C9 | C10 | C12 | C11 | 114.2° | 107.4° |
| C9 | C10 | C12 | H4 | 140.1° | 145.0° |
| C9 | C10 | C11 | H4 | 149.6° | 145.0° |
| C9 | C10 | C12 | N4 | 136.9° | 145.0° |
| C9 | C10 | C11 | H5 | 145.2° | 145.0° |
| C9 | C10 | C11 | H6 | 4.4° | 0.1° |
| C9 | C10 | C12 | H7 | 8.1° | 0.0° |
| C10 | C9 | C17 | H15 | 1.9° | 0.2° |
| C10 | C9 | C8 | H20 | 1.5° | 0.1° |
| C13 | C14 | C15 | H9 | 116.1° | 114.6° |
| C13 | C14 | C15 | H10 | 116.1° | 114.5° |
| C14 | C13 | N4 | C16 | 104.5° | 97.5° |
| C14 | C13 | N4 | H8 | 127.8° | 131.3° |
| C14 | C13 | C16 | H8 | 110.0° | 114.7° |
| C14 | C13 | N4 | C12 | 23.9° | 107.5° |
| C13 | C14 | C15 | C16 | 22.5° | 25.5° |
| C13 | C14 | H9 | H10 | 130.5° | 131.3° |
| C13 | C14 | C15 | H11 | 93.5° | 140.0° |
| C13 | C14 | C15 | H12 | 138.7° | 89.1° |
| C14 | C13 | C16 | H13 | 93.5° | 140.0° |
| C14 | C13 | C16 | H14 | 138.6° | 89.1° |
| C14 | C13 | N4 | H24 | 143.4° | 16.5° |
| C15 | C14 | C13 | N4 | 99.1° | 140.0° |
| C14 | C15 | C16 | H11 | 116.1° | 114.6° |
| C14 | C15 | C16 | H12 | 116.1° | 114.5° |
| C15 | C14 | C13 | H8 | 132.6° | 89.1° |
| C15 | C14 | H9 | H10 | 130.4° | 131.2° |
| C14 | C15 | H11 | H12 | 130.3° | 131.3° |
| C14 | C15 | C16 | H13 | 93.5° | 139.9° |
| C14 | C15 | C16 | H14 | 138.7° | 89.2° |
| C12 | C10 | C11 | H4 | 105.2° | 107.5° |
| C10 | C12 | N4 | C13 | 130.9° | 155.0° |
| C10 | C12 | N4 | C11 | 68.2° | 68.6° |
| C10 | C12 | N4 | H7 | 144.4° | 145.7° |
| C10 | C12 | C11 | H7 | 105.9° | 107.5° |
| C12 | C10 | C11 | H5 | 109.6° | 107.5° |
| C12 | C10 | C11 | H6 | 109.6° | 107.6° |
| C10 | C12 | N4 | H24 | 109.6° | 81.0° |
| C10 | C11 | H5 | H6 | 144.4° | 145.7° |
| N4 | C13 | C16 | H8 | 128.2° | 130.8° |
| C13 | N4 | C12 | H24 | 119.4° | 124.0° |
| C13 | N4 | C12 | C11 | 160.8° | 136.4° |
| N4 | C13 | C16 | C15 | 99.2° | 139.9° |
| C13 | N4 | C12 | H7 | 13.4° | 9.3° |
| N4 | C13 | C14 | H9 | 16.9° | 25.5° |
| N4 | C13 | C14 | H10 | 144.8° | 105.5° |
| N4 | C13 | C16 | H13 | 144.7° | 105.5° |
| N4 | C13 | C16 | H14 | 16.9° | 25.4° |
| C16 | C13 | N4 | C12 | 80.6° | 155.0° |
| C13 | C16 | C15 | H13 | 116.1° | 114.5° |
| C13 | C16 | C15 | H14 | 116.1° | 114.6° |
| C16 | C13 | C14 | H9 | 138.6° | 89.0° |
| C16 | C13 | C14 | H10 | 93.5° | 140.0° |
| C13 | C16 | C15 | H11 | 93.5° | 140.1° |
| C13 | C16 | C15 | H12 | 138.7° | 89.1° |
| C13 | C16 | H13 | H14 | 130.4° | 131.3° |
| C16 | C13 | N4 | H24 | 38.9° | 81.0° |
| N4 | C12 | C11 | H7 | 147.9° | 145.0° |
| N4 | C12 | C10 | H4 | 3.2° | 0.0° |
| N4 | C12 | C11 | H5 | 3.4° | 0.0° |
| N4 | C12 | C11 | H6 | 144.2° | 145.0° |
| C12 | N4 | C13 | H8 | 151.7° | 23.8° |
| C12 | C11 | H5 | H6 | 144.5° | 145.7° |
| C11 | C12 | N4 | H24 | 41.4° | 12.4° |
| C15 | C16 | C13 | H8 | 132.5° | 89.2° |
| C16 | C15 | C14 | H9 | 138.6° | 89.1° |
| C16 | C15 | C14 | H10 | 93.5° | 140.0° |
| C16 | C15 | H11 | H12 | 130.3° | 131.2° |
| C15 | C16 | H13 | H14 | 130.4° | 131.2° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C10 | C11 | H5 | 4.4° | 0.0° |
| H4 | C10 | C11 | H6 | 145.2° | 145.0° |
| H4 | C10 | C12 | H7 | 148.2° | 145.0° |
| H5 | C11 | C12 | H7 | 144.5° | 145.1° |
| H6 | C11 | C12 | H7 | 3.7° | 0.1° |
| H7 | C12 | N4 | H24 | 106.0° | 133.3° |
| H8 | C13 | C14 | H9 | 111.4° | 156.4° |
| H8 | C13 | C14 | H10 | 16.5° | 25.4° |
| H8 | C13 | C16 | H13 | 16.4° | 25.3° |
| H8 | C13 | C16 | H14 | 111.4° | 156.2° |
| H8 | C13 | N4 | H24 | 88.8° | 147.8° |
| H9 | C14 | C15 | H11 | 22.5° | 25.5° |
| H9 | C14 | C15 | H12 | 105.2° | 156.4° |
| H10 | C14 | C15 | H11 | 150.4° | 105.4° |
| H10 | C14 | C15 | H12 | 22.6° | 25.5° |
| H11 | C15 | C16 | H13 | 150.4° | 105.5° |
| H11 | C15 | C16 | H14 | 22.5° | 25.5° |
| H12 | C15 | C16 | H13 | 22.6° | 25.4° |
| H12 | C15 | C16 | H14 | 105.2° | 156.3° |
| H18 | C6 | C7 | H19 | 0.4° | 0.0° |
| H19 | C7 | C8 | H20 | 1.1° | 0.1° |
