XHQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.57Å | |
| C1 | O5 | sing | 1.43Å | 1.38Å | |
| C1 | C8 | sing | 1.53Å | 1.60Å | |
| C1 | C6 | sing | 1.53Å | 1.59Å | |
| C2 | C3 | sing | 1.55Å | 1.61Å | |
| C3 | C4 | sing | 1.55Å | 1.55Å | |
| C3 | N9 | sing | 1.47Å | 1.58Å | |
| C4 | O5 | sing | 1.45Å | 1.46Å | |
| C6 | N7 | sing | 1.48Å | 1.54Å | |
| N7 | C8 | sing | 1.48Å | 1.52Å | |
| N7 | C21 | sing | 1.35Å | 1.50Å | |
| N9 | C10 | sing | 1.35Å | 1.44Å | |
| C10 | C11 | sing | 1.48Å | 1.47Å | |
| C10 | O12 | doub | 1.22Å | 1.26Å | |
| C11 | C13 | doub | 1.39Å | 1.43Å | Aromatic |
| C11 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C17 | sing | 1.39Å | 1.44Å | Aromatic |
| C14 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.36Å | 1.37Å | Aromatic |
| C16 | C17 | doub | 1.41Å | 1.42Å | Aromatic |
| C16 | N20 | sing | 1.35Å | 1.38Å | Aromatic |
| C17 | N18 | sing | 1.37Å | 1.39Å | Aromatic |
| N18 | N19 | sing | 1.29Å | 1.32Å | Aromatic |
| N19 | N20 | doub | 1.29Å | 1.32Å | Aromatic |
| C21 | O22 | sing | 1.35Å | 1.49Å | |
| C21 | O23 | doub | 1.22Å | 1.29Å | |
| O22 | C24 | sing | 1.45Å | 1.49Å | |
| C24 | C25 | sing | 1.51Å | 1.56Å | |
| C25 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C25 | C30 | sing | 1.38Å | 1.35Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.43Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.36Å | Aromatic |
| C27 | CL31 | sing | 1.74Å | 1.72Å | |
| C28 | C29 | sing | 1.38Å | 1.36Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.41Å | Aromatic |
| C29 | CL32 | sing | 1.74Å | 1.70Å | |
| C13 | H43 | sing | 1.08Å | 1.08Å | |
| C15 | H45 | sing | 1.08Å | 1.08Å | |
| C24 | H47 | sing | 1.09Å | 1.10Å | |
| C24 | H48 | sing | 1.09Å | 1.10Å | |
| C26 | H49 | sing | 1.08Å | 1.08Å | |
| C28 | H50 | sing | 1.08Å | 1.08Å | |
| C2 | H34 | sing | 1.09Å | 1.10Å | |
| C2 | H33 | sing | 1.09Å | 1.10Å | |
| C3 | H35 | sing | 1.09Å | 1.10Å | |
| C4 | H37 | sing | 1.09Å | 1.10Å | |
| C4 | H36 | sing | 1.09Å | 1.10Å | |
| C6 | H38 | sing | 1.09Å | 1.10Å | |
| C6 | H39 | sing | 1.09Å | 1.10Å | |
| C8 | H41 | sing | 1.09Å | 1.10Å | |
| C8 | H40 | sing | 1.09Å | 1.10Å | |
| N9 | H42 | sing | 0.97Å | 1.00Å | |
| C14 | H44 | sing | 1.08Å | 1.08Å | |
| N18 | H46 | sing | 0.97Å | 1.00Å | |
| C30 | H51 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O5 | 106.3° | 108.2° |
| C2 | C1 | C8 | 118.4° | 115.0° |
| C2 | C1 | C6 | 123.8° | 115.0° |
| C1 | C2 | C3 | 107.2° | 103.8° |
| C1 | C2 | H34 | 110.0° | 110.6° |
| C1 | C2 | H33 | 110.0° | 110.5° |
| O5 | C1 | C8 | 112.2° | 115.3° |
| O5 | C1 | C6 | 107.5° | 115.4° |
| C1 | O5 | C4 | 114.3° | 106.8° |
| C8 | C1 | C6 | 87.7° | 87.0° |
| C1 | C8 | N7 | 90.1° | 85.9° |
| C1 | C8 | H41 | 114.1° | 113.8° |
| C1 | C8 | H40 | 114.1° | 113.8° |
| C1 | C6 | N7 | 90.0° | 85.9° |
| C1 | C6 | H38 | 114.1° | 113.8° |
| C1 | C6 | H39 | 114.1° | 113.8° |
| C2 | C3 | C4 | 100.1° | 102.1° |
| C2 | C3 | N9 | 123.6° | 110.8° |
| C3 | C2 | H34 | 110.0° | 110.6° |
| C3 | C2 | H33 | 110.0° | 110.5° |
| C2 | C3 | H35 | 105.1° | 110.9° |
| C4 | C3 | N9 | 115.4° | 110.9° |
| C3 | C4 | O5 | 109.4° | 103.7° |
| C4 | C3 | H35 | 105.7° | 110.8° |
| C3 | C4 | H37 | 109.5° | 110.6° |
| C3 | C4 | H36 | 109.5° | 110.6° |
| C3 | N9 | C10 | 134.4° | 120.0° |
| N9 | C3 | H35 | 105.4° | 111.0° |
| C3 | N9 | H42 | 112.8° | 120.0° |
| O5 | C4 | H37 | 109.5° | 110.6° |
| O5 | C4 | H36 | 109.5° | 110.6° |
| C6 | N7 | C8 | 92.2° | 91.1° |
| C6 | N7 | C21 | 124.7° | 134.4° |
| N7 | C6 | H38 | 114.1° | 113.8° |
| N7 | C6 | H39 | 114.1° | 113.8° |
| C8 | N7 | C21 | 125.1° | 134.5° |
| N7 | C8 | H41 | 114.1° | 113.8° |
| N7 | C8 | H40 | 114.1° | 113.8° |
| N7 | C21 | O22 | 112.1° | 120.0° |
| N7 | C21 | O23 | 124.1° | 120.0° |
| N9 | C10 | C11 | 114.2° | 120.0° |
| N9 | C10 | O12 | 125.4° | 120.0° |
| C10 | N9 | H42 | 112.8° | 120.0° |
| C11 | C10 | O12 | 120.1° | 120.0° |
| C10 | C11 | C13 | 121.8° | 119.9° |
| C10 | C11 | C15 | 118.0° | 119.9° |
| C13 | C11 | C15 | 120.2° | 120.3° |
| C11 | C13 | C17 | 112.9° | 119.5° |
| C11 | C13 | H43 | 123.5° | 120.3° |
| C11 | C15 | C14 | 127.3° | 120.5° |
| C11 | C15 | H45 | 116.4° | 119.8° |
| C13 | C17 | C16 | 124.4° | 119.9° |
| C13 | C17 | N18 | 132.5° | 134.9° |
| C17 | C13 | H43 | 123.6° | 120.2° |
| C16 | C14 | C15 | 114.9° | 120.0° |
| C14 | C16 | C17 | 120.3° | 119.9° |
| C14 | C16 | N20 | 130.9° | 134.6° |
| C16 | C14 | H44 | 122.5° | 120.0° |
| C14 | C15 | H45 | 116.4° | 119.7° |
| C15 | C14 | H44 | 122.5° | 120.0° |
| C17 | C16 | N20 | 108.8° | 105.6° |
| C16 | C17 | N18 | 103.0° | 105.3° |
| C16 | N20 | N19 | 106.9° | 109.3° |
| C17 | N18 | N19 | 109.9° | 108.1° |
| C17 | N18 | H46 | 125.1° | 126.0° |
| N18 | N19 | N20 | 111.4° | 111.8° |
| N19 | N18 | H46 | 125.0° | 125.9° |
| O22 | C21 | O23 | 123.8° | 120.0° |
| C21 | O22 | C24 | 122.9° | 117.0° |
| O22 | C24 | C25 | 108.9° | 109.5° |
| O22 | C24 | H47 | 109.6° | 109.5° |
| O22 | C24 | H48 | 109.6° | 109.5° |
| C24 | C25 | C26 | 122.4° | 120.0° |
| C24 | C25 | C30 | 118.9° | 120.0° |
| C25 | C24 | H47 | 109.6° | 109.5° |
| C25 | C24 | H48 | 109.6° | 109.5° |
| C26 | C25 | C30 | 118.6° | 120.0° |
| C25 | C26 | C27 | 119.0° | 120.1° |
| C25 | C26 | H49 | 120.5° | 119.9° |
| C25 | C30 | C29 | 118.6° | 120.0° |
| C25 | C30 | H51 | 120.7° | 119.9° |
| C26 | C27 | C28 | 123.3° | 120.0° |
| C26 | C27 | CL31 | 122.0° | 120.0° |
| C27 | C26 | H49 | 120.5° | 120.0° |
| C28 | C27 | CL31 | 114.7° | 120.0° |
| C27 | C28 | C29 | 114.7° | 119.9° |
| C27 | C28 | H50 | 122.7° | 120.0° |
| C28 | C29 | C30 | 125.8° | 120.0° |
| C28 | C29 | CL32 | 119.5° | 120.0° |
| C29 | C28 | H50 | 122.6° | 120.0° |
| C30 | C29 | CL32 | 114.7° | 120.0° |
| C29 | C30 | H51 | 120.7° | 120.0° |
| H47 | C24 | H48 | 109.5° | 109.5° |
| H34 | C2 | H33 | 109.5° | 110.6° |
| H37 | C4 | H36 | 109.5° | 110.6° |
| H38 | C6 | H39 | 109.5° | 113.0° |
| H41 | C8 | H40 | 109.5° | 113.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O5 | C8 | 130.8° | 130.3° |
| C2 | C1 | O5 | C6 | 134.4° | 130.5° |
| C2 | C1 | C8 | C6 | 127.6° | 116.3° |
| C1 | C2 | C3 | H34 | 119.6° | 118.7° |
| C1 | C2 | C3 | H33 | 119.7° | 118.6° |
| C1 | C2 | C3 | C4 | 15.6° | 20.9° |
| C1 | C2 | C3 | N9 | 114.4° | 139.0° |
| C2 | C1 | O5 | C4 | 1.6° | 25.7° |
| C2 | C1 | C6 | N7 | 124.9° | 93.0° |
| C2 | C1 | C8 | N7 | 129.5° | 93.0° |
| C1 | C2 | H34 | H33 | 121.0° | 122.8° |
| C1 | C2 | C3 | H35 | 125.0° | 97.2° |
| C2 | C1 | C6 | H38 | 118.6° | 152.7° |
| C2 | C1 | C6 | H39 | 8.3° | 21.2° |
| C2 | C1 | C8 | H41 | 12.9° | 21.2° |
| C2 | C1 | C8 | H40 | 113.9° | 152.7° |
| O5 | C1 | C8 | C6 | 108.0° | 116.7° |
| O5 | C1 | C2 | C3 | 11.3° | 1.6° |
| C1 | O5 | C4 | C3 | 9.3° | 39.2° |
| O5 | C1 | C6 | N7 | 110.8° | 139.9° |
| O5 | C1 | C8 | N7 | 106.2° | 140.0° |
| O5 | C1 | C2 | H34 | 131.0° | 120.2° |
| O5 | C1 | C2 | H33 | 108.3° | 116.9° |
| C1 | O5 | C4 | H37 | 129.2° | 79.3° |
| C1 | O5 | C4 | H36 | 110.7° | 157.8° |
| O5 | C1 | C6 | H38 | 5.8° | 25.6° |
| O5 | C1 | C6 | H39 | 132.6° | 105.9° |
| O5 | C1 | C8 | H41 | 137.3° | 105.8° |
| O5 | C1 | C8 | H40 | 10.4° | 25.7° |
| C8 | C1 | C2 | C3 | 116.0° | 128.9° |
| C8 | C1 | O5 | C4 | 129.3° | 104.6° |
| C8 | C1 | C6 | N7 | 1.8° | 23.3° |
| C1 | C8 | N7 | H41 | 116.6° | 114.2° |
| C1 | C8 | N7 | H40 | 116.6° | 114.2° |
| C1 | C8 | N7 | C21 | 134.4° | 156.0° |
| C8 | C1 | C2 | H34 | 3.7° | 10.3° |
| C8 | C1 | C2 | H33 | 124.4° | 112.6° |
| C8 | C1 | C6 | H38 | 118.4° | 91.0° |
| C8 | C1 | C6 | H39 | 114.7° | 137.5° |
| C1 | C8 | H41 | H40 | 129.2° | 131.8° |
| C6 | C1 | C2 | C3 | 136.2° | 132.3° |
| C6 | C1 | O5 | C4 | 136.0° | 156.2° |
| C1 | C6 | N7 | H38 | 116.6° | 114.3° |
| C1 | C6 | N7 | H39 | 116.6° | 114.3° |
| C1 | C6 | N7 | C21 | 134.7° | 156.0° |
| C6 | C1 | C2 | H34 | 104.1° | 109.1° |
| C6 | C1 | C2 | H33 | 16.6° | 13.8° |
| C1 | C6 | H38 | H39 | 129.3° | 131.9° |
| C6 | C1 | C8 | H41 | 114.7° | 137.5° |
| C6 | C1 | C8 | H40 | 118.4° | 91.0° |
| C2 | C3 | C4 | N9 | 135.0° | 118.1° |
| C2 | C3 | C4 | H35 | 109.0° | 118.2° |
| C2 | C3 | N9 | H35 | 120.5° | 123.7° |
| C2 | C3 | C4 | O5 | 14.9° | 36.6° |
| C2 | C3 | N9 | C10 | 98.0° | 155.0° |
| C3 | C2 | H34 | H33 | 121.0° | 122.7° |
| C2 | C3 | C4 | H37 | 134.9° | 81.9° |
| C2 | C3 | C4 | H36 | 105.1° | 155.2° |
| C2 | C3 | N9 | H42 | 82.0° | 25.0° |
| C4 | C3 | N9 | H35 | 116.2° | 123.6° |
| C3 | C4 | O5 | H37 | 120.0° | 118.5° |
| C3 | C4 | O5 | H36 | 120.0° | 118.6° |
| C4 | C3 | N9 | C10 | 25.4° | 92.3° |
| C4 | C3 | C2 | H34 | 135.2° | 97.8° |
| C4 | C3 | C2 | H33 | 104.1° | 139.4° |
| C3 | C4 | H37 | H36 | 120.0° | 122.9° |
| C4 | C3 | N9 | H42 | 154.6° | 87.7° |
| N9 | C3 | C4 | O5 | 120.1° | 154.7° |
| C3 | N9 | C10 | H42 | 180.0° | 180.0° |
| C3 | N9 | C10 | C11 | 178.0° | 180.0° |
| C3 | N9 | C10 | O12 | 7.9° | 0.2° |
| N9 | C3 | C2 | H34 | 5.2° | 20.4° |
| N9 | C3 | C2 | H33 | 125.9° | 102.4° |
| N9 | C3 | C4 | H37 | 0.1° | 36.2° |
| N9 | C3 | C4 | H36 | 119.9° | 86.7° |
| O5 | C4 | C3 | H35 | 123.9° | 81.6° |
| O5 | C4 | H37 | H36 | 120.0° | 122.8° |
| C6 | N7 | C8 | C21 | 136.3° | 179.9° |
| C6 | N7 | C21 | O22 | 174.1° | 180.0° |
| C6 | N7 | C21 | O23 | 6.4° | 0.1° |
| N7 | C6 | H38 | H39 | 129.2° | 131.8° |
| C6 | N7 | C8 | H41 | 114.7° | 138.4° |
| C6 | N7 | C8 | H40 | 118.5° | 90.1° |
| C8 | N7 | C21 | O22 | 62.9° | 0.1° |
| C8 | N7 | C21 | O23 | 116.5° | 179.9° |
| C8 | N7 | C6 | H38 | 118.5° | 90.2° |
| C8 | N7 | C6 | H39 | 114.7° | 138.4° |
| N7 | C8 | H41 | H40 | 129.2° | 131.9° |
| N7 | C21 | O22 | O23 | 179.4° | 179.9° |
| N7 | C21 | O22 | C24 | 158.9° | 180.0° |
| C21 | N7 | C6 | H38 | 18.1° | 89.7° |
| C21 | N7 | C6 | H39 | 108.8° | 41.7° |
| C21 | N7 | C8 | H41 | 109.0° | 41.7° |
| C21 | N7 | C8 | H40 | 17.9° | 89.8° |
| N9 | C10 | C11 | O12 | 174.5° | 179.7° |
| N9 | C10 | C11 | C13 | 177.4° | 179.8° |
| N9 | C10 | C11 | C15 | 3.2° | 0.6° |
| C10 | N9 | C3 | H35 | 141.6° | 31.3° |
| C10 | C11 | C13 | C15 | 179.4° | 179.7° |
| C10 | C11 | C13 | C17 | 179.0° | 180.0° |
| C10 | C11 | C15 | C14 | 179.6° | 180.0° |
| C10 | C11 | C13 | H43 | 1.0° | 0.1° |
| C10 | C11 | C15 | H45 | 0.4° | 0.1° |
| C11 | C10 | N9 | H42 | 2.0° | 0.0° |
| O12 | C10 | C11 | C13 | 2.9° | 0.0° |
| O12 | C10 | C11 | C15 | 177.7° | 179.7° |
| O12 | C10 | N9 | H42 | 172.1° | 179.7° |
| C11 | C13 | C17 | H43 | 180.0° | 179.9° |
| C13 | C11 | C15 | C14 | 0.9° | 0.3° |
| C11 | C13 | C17 | C16 | 1.0° | 0.0° |
| C11 | C13 | C17 | N18 | 178.0° | 180.0° |
| C13 | C11 | C15 | H45 | 179.1° | 179.8° |
| C15 | C11 | C13 | C17 | 1.6° | 0.3° |
| C11 | C15 | C14 | C16 | 0.5° | 0.0° |
| C11 | C15 | C14 | H45 | 180.0° | 180.0° |
| C15 | C11 | C13 | H43 | 178.5° | 179.7° |
| C11 | C15 | C14 | H44 | 179.5° | 179.7° |
| C13 | C17 | C16 | C14 | 0.4° | 0.3° |
| C13 | C17 | C16 | N18 | 179.2° | 180.0° |
| C13 | C17 | C16 | N20 | 179.3° | 180.0° |
| C13 | C17 | N18 | N19 | 179.8° | 180.0° |
| C13 | C17 | N18 | H46 | 0.2° | 0.0° |
| C16 | C14 | C15 | H44 | 180.0° | 179.7° |
| C14 | C16 | C17 | N20 | 179.7° | 179.7° |
| C14 | C16 | C17 | N18 | 179.6° | 179.7° |
| C14 | C16 | N20 | N19 | 179.8° | 179.6° |
| C16 | C14 | C15 | H45 | 179.5° | 179.9° |
| C15 | C14 | C16 | C17 | 1.2° | 0.3° |
| C15 | C14 | C16 | N20 | 178.4° | 179.9° |
| C16 | C17 | N18 | N19 | 0.7° | 0.0° |
| C17 | C16 | N20 | N19 | 0.6° | 0.0° |
| C16 | C17 | C13 | H43 | 179.1° | 180.0° |
| C17 | C16 | C14 | H44 | 178.8° | 180.0° |
| C16 | C17 | N18 | H46 | 179.3° | 180.0° |
| N20 | C16 | C17 | N18 | 0.0° | 0.0° |
| C16 | N20 | N19 | N18 | 1.1° | 0.0° |
| N20 | C16 | C14 | H44 | 1.6° | 0.4° |
| C17 | N18 | N19 | H46 | 180.0° | 180.0° |
| C17 | N18 | N19 | N20 | 1.1° | 0.1° |
| N18 | C17 | C13 | H43 | 2.0° | 0.0° |
| N20 | N19 | N18 | H46 | 178.9° | 180.0° |
| C21 | O22 | C24 | C25 | 159.4° | 180.0° |
| C21 | O22 | C24 | H47 | 80.7° | 60.0° |
| C21 | O22 | C24 | H48 | 39.5° | 60.0° |
| O23 | C21 | O22 | C24 | 21.7° | 0.0° |
| O22 | C24 | C25 | H47 | 119.9° | 120.0° |
| O22 | C24 | C25 | H48 | 119.9° | 120.0° |
| O22 | C24 | C25 | C26 | 125.4° | 90.0° |
| O22 | C24 | C25 | C30 | 56.3° | 90.2° |
| O22 | C24 | H47 | H48 | 120.3° | 120.0° |
| C24 | C25 | C26 | C30 | 178.3° | 179.8° |
| C24 | C25 | C26 | C27 | 179.3° | 180.0° |
| C24 | C25 | C30 | C29 | 178.9° | 179.8° |
| C25 | C24 | H47 | H48 | 120.2° | 120.0° |
| C24 | C25 | C26 | H49 | 0.7° | 0.0° |
| C24 | C25 | C30 | H51 | 1.1° | 0.0° |
| C25 | C26 | C27 | H49 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 1.2° | 0.1° |
| C25 | C26 | C27 | CL31 | 177.2° | 180.0° |
| C26 | C25 | C30 | C29 | 0.5° | 0.5° |
| C26 | C25 | C24 | H47 | 5.4° | 150.0° |
| C26 | C25 | C24 | H48 | 114.7° | 30.0° |
| C26 | C25 | C30 | H51 | 179.5° | 179.7° |
| C30 | C25 | C26 | C27 | 1.0° | 0.3° |
| C25 | C30 | C29 | C28 | 0.3° | 0.5° |
| C25 | C30 | C29 | H51 | 180.0° | 179.8° |
| C25 | C30 | C29 | CL32 | 178.9° | 179.8° |
| C30 | C25 | C24 | H47 | 176.2° | 29.8° |
| C30 | C25 | C24 | H48 | 63.6° | 149.8° |
| C30 | C25 | C26 | H49 | 179.0° | 179.8° |
| C26 | C27 | C28 | CL31 | 178.5° | 180.0° |
| C26 | C27 | C28 | C29 | 0.9° | 0.1° |
| C26 | C27 | C28 | H50 | 179.1° | 180.0° |
| C27 | C28 | C29 | H50 | 180.0° | 179.9° |
| C27 | C28 | C29 | C30 | 0.4° | 0.3° |
| C27 | C28 | C29 | CL32 | 178.7° | 180.0° |
| C28 | C27 | C26 | H49 | 178.8° | 180.0° |
| CL31 | C27 | C28 | C29 | 177.6° | 180.0° |
| CL31 | C27 | C26 | H49 | 2.8° | 0.0° |
| CL31 | C27 | C28 | H50 | 2.4° | 0.0° |
| C28 | C29 | C30 | CL32 | 179.2° | 179.8° |
| C28 | C29 | C30 | H51 | 179.8° | 179.7° |
| C30 | C29 | C28 | H50 | 179.6° | 179.8° |
| CL32 | C29 | C28 | H50 | 1.3° | 0.1° |
| CL32 | C29 | C30 | H51 | 1.0° | 0.0° |
| H45 | C15 | C14 | H44 | 0.5° | 0.2° |
| H34 | C2 | C3 | H35 | 115.4° | 144.1° |
| H33 | C2 | C3 | H35 | 5.3° | 21.3° |
| H35 | C3 | C4 | H37 | 116.2° | 159.9° |
| H35 | C3 | C4 | H36 | 3.9° | 37.0° |
| H35 | C3 | N9 | H42 | 38.4° | 148.7° |
