XHA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C17 | sing | 1.40Å | 1.33Å | |
| F2 | C17 | sing | 1.40Å | 1.33Å | |
| C17 | F3 | sing | 1.40Å | 1.33Å | |
| C17 | C16 | sing | 1.51Å | 1.50Å | |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.55Å | 1.54Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | N2 | sing | 1.48Å | 1.49Å | |
| C5 | C6 | sing | 1.55Å | 1.53Å | |
| C5 | O2 | sing | 1.43Å | 1.42Å | |
| C9 | N2 | sing | 1.47Å | 1.47Å | |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C6 | O3 | sing | 1.43Å | 1.42Å | |
| C6 | C7 | sing | 1.54Å | 1.53Å | |
| O4 | C8 | sing | 1.43Å | 1.42Å | |
| N2 | C7 | sing | 1.47Å | 1.48Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C2 | N1 | sing | 1.35Å | 1.33Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| N1 | C1 | sing | 1.47Å | 1.45Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| O2 | H22 | sing | 0.97Å | 0.95Å | |
| O3 | H23 | sing | 0.97Å | 0.95Å | |
| O4 | H24 | sing | 0.97Å | 0.95Å | |
| C15 | H25 | sing | 1.08Å | 1.08Å | |
| C18 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C17 | F2 | 106.0° | 109.5° |
| F1 | C17 | F3 | 106.0° | 109.5° |
| F1 | C17 | C16 | 112.4° | 109.5° |
| F2 | C17 | F3 | 106.0° | 109.4° |
| F2 | C17 | C16 | 112.8° | 109.5° |
| F3 | C17 | C16 | 113.1° | 109.5° |
| C17 | C16 | C15 | 119.7° | 120.0° |
| C17 | C16 | C18 | 120.2° | 120.0° |
| C16 | C15 | C14 | 119.2° | 120.0° |
| C15 | C16 | C18 | 120.0° | 120.0° |
| C16 | C15 | H25 | 120.4° | 120.0° |
| C15 | C14 | C13 | 120.6° | 120.0° |
| C15 | C14 | H2 | 119.7° | 120.0° |
| C14 | C15 | H25 | 120.4° | 120.0° |
| C16 | C18 | C12 | 121.3° | 120.0° |
| C16 | C18 | H26 | 119.3° | 120.0° |
| C14 | C13 | C12 | 120.8° | 120.0° |
| C13 | C14 | H2 | 119.7° | 120.0° |
| C14 | C13 | H14 | 119.6° | 120.0° |
| C18 | C12 | C13 | 118.0° | 120.0° |
| C18 | C12 | C11 | 121.2° | 120.0° |
| C12 | C18 | H26 | 119.4° | 120.0° |
| C13 | C12 | C11 | 120.8° | 120.0° |
| C12 | C13 | H14 | 119.6° | 120.0° |
| C12 | C11 | C10 | 113.0° | 109.5° |
| C12 | C11 | H5 | 108.6° | 109.5° |
| C12 | C11 | H6 | 108.6° | 109.4° |
| C11 | C10 | C9 | 114.2° | 109.5° |
| C10 | C11 | H5 | 108.6° | 109.5° |
| C10 | C11 | H6 | 108.6° | 109.5° |
| C11 | C10 | H12 | 108.3° | 109.5° |
| C11 | C10 | H13 | 108.3° | 109.5° |
| C10 | C9 | N2 | 112.9° | 109.5° |
| C10 | C9 | H10 | 108.6° | 109.4° |
| C10 | C9 | H11 | 108.6° | 109.5° |
| C9 | C10 | H12 | 108.3° | 109.4° |
| C9 | C10 | H13 | 108.3° | 109.5° |
| C5 | C4 | C3 | 114.3° | 110.4° |
| C5 | C4 | N2 | 104.6° | 104.8° |
| C4 | C5 | C6 | 103.1° | 101.6° |
| C4 | C5 | O2 | 111.9° | 111.0° |
| C5 | C4 | H1 | 108.0° | 110.3° |
| C4 | C5 | H3 | 109.3° | 111.0° |
| C3 | C4 | N2 | 113.0° | 110.4° |
| C4 | C3 | C2 | 113.4° | 109.5° |
| C3 | C4 | H1 | 108.1° | 110.3° |
| C4 | C3 | H17 | 108.4° | 109.5° |
| C4 | C3 | H18 | 108.5° | 109.5° |
| C4 | N2 | C9 | 112.9° | 111.0° |
| C4 | N2 | C7 | 109.9° | 108.6° |
| N2 | C4 | H1 | 108.7° | 110.5° |
| C6 | C5 | O2 | 112.0° | 111.0° |
| C5 | C6 | O3 | 112.9° | 110.7° |
| C5 | C6 | C7 | 102.1° | 103.0° |
| C6 | C5 | H3 | 109.3° | 111.0° |
| C5 | C6 | H4 | 109.1° | 110.8° |
| O2 | C5 | H3 | 110.9° | 110.9° |
| C5 | O2 | H22 | 109.5° | 114.0° |
| C9 | N2 | C7 | 113.1° | 111.0° |
| N2 | C9 | H10 | 108.6° | 109.5° |
| N2 | C9 | H11 | 108.6° | 109.5° |
| C3 | C2 | N1 | 115.5° | 120.0° |
| C3 | C2 | O1 | 121.5° | 120.0° |
| C2 | C3 | H17 | 108.5° | 109.4° |
| C2 | C3 | H18 | 108.5° | 109.5° |
| O3 | C6 | C7 | 112.5° | 110.7° |
| O3 | C6 | H4 | 110.7° | 110.6° |
| C6 | O3 | H23 | 109.5° | 114.0° |
| C6 | C7 | N2 | 102.0° | 107.2° |
| C6 | C7 | C8 | 113.8° | 109.9° |
| C7 | C6 | H4 | 109.2° | 110.9° |
| C6 | C7 | H7 | 109.1° | 109.9° |
| O4 | C8 | C7 | 112.5° | 109.4° |
| O4 | C8 | H8 | 108.7° | 109.4° |
| O4 | C8 | H9 | 108.7° | 109.5° |
| C8 | O4 | H24 | 109.5° | 113.9° |
| N2 | C7 | C8 | 112.9° | 109.9° |
| N2 | C7 | H7 | 109.7° | 110.1° |
| C8 | C7 | H7 | 109.1° | 109.9° |
| C7 | C8 | H8 | 108.7° | 109.5° |
| C7 | C8 | H9 | 108.7° | 109.5° |
| N1 | C2 | O1 | 123.0° | 120.0° |
| C2 | N1 | C1 | 122.6° | 120.0° |
| C2 | N1 | H15 | 118.7° | 120.0° |
| C1 | N1 | H15 | 118.7° | 120.0° |
| N1 | C1 | H19 | 109.5° | 109.5° |
| N1 | C1 | H20 | 109.5° | 109.5° |
| N1 | C1 | H21 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H17 | C3 | H18 | 109.5° | 109.5° |
| H19 | C1 | H20 | 109.5° | 109.4° |
| H19 | C1 | H21 | 109.5° | 109.5° |
| H20 | C1 | H21 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C17 | F2 | F3 | 112.3° | 120.0° |
| F1 | C17 | F2 | C16 | 123.4° | 120.1° |
| F1 | C17 | F3 | C16 | 123.6° | 120.0° |
| F1 | C17 | C16 | C15 | 35.1° | 120.0° |
| F1 | C17 | C16 | C18 | 144.3° | 59.9° |
| F2 | C17 | F3 | C16 | 124.1° | 120.0° |
| F2 | C17 | C16 | C15 | 84.8° | 120.0° |
| F2 | C17 | C16 | C18 | 95.8° | 60.1° |
| F3 | C17 | C16 | C15 | 155.0° | 0.0° |
| F3 | C17 | C16 | C18 | 24.4° | 179.9° |
| C17 | C16 | C15 | C18 | 179.4° | 179.9° |
| C17 | C16 | C15 | C14 | 179.6° | 180.0° |
| C17 | C16 | C18 | C12 | 179.5° | 179.7° |
| C17 | C16 | C15 | H25 | 0.4° | 0.1° |
| C17 | C16 | C18 | H26 | 0.5° | 0.0° |
| C16 | C15 | C14 | H25 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.1° | 0.1° |
| C15 | C16 | C18 | C12 | 0.1° | 0.2° |
| C16 | C15 | C14 | H2 | 179.9° | 179.7° |
| C15 | C16 | C18 | H26 | 179.9° | 179.9° |
| C14 | C15 | C16 | C18 | 0.2° | 0.1° |
| C15 | C14 | C13 | H2 | 180.0° | 179.8° |
| C15 | C14 | C13 | C12 | 0.4° | 0.2° |
| C15 | C14 | C13 | H14 | 179.6° | 179.8° |
| C16 | C18 | C12 | H26 | 180.0° | 179.7° |
| C16 | C18 | C12 | C13 | 0.2° | 0.5° |
| C16 | C18 | C12 | C11 | 179.7° | 180.0° |
| C18 | C16 | C15 | H25 | 179.8° | 180.0° |
| C14 | C13 | C12 | C18 | 0.4° | 0.5° |
| C14 | C13 | C12 | H14 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 179.9° | 180.0° |
| C13 | C14 | C15 | H25 | 179.9° | 180.0° |
| C18 | C12 | C13 | C11 | 179.5° | 179.5° |
| C18 | C12 | C11 | C10 | 73.0° | 89.4° |
| C18 | C12 | C11 | H5 | 166.5° | 150.5° |
| C18 | C12 | C11 | H6 | 47.5° | 30.5° |
| C18 | C12 | C13 | H14 | 179.6° | 179.5° |
| C13 | C12 | C11 | C10 | 106.5° | 90.0° |
| C12 | C13 | C14 | H2 | 179.6° | 180.0° |
| C13 | C12 | C11 | H5 | 14.0° | 30.0° |
| C13 | C12 | C11 | H6 | 133.0° | 150.0° |
| C13 | C12 | C18 | H26 | 179.8° | 179.7° |
| C12 | C11 | C10 | H5 | 120.5° | 120.0° |
| C12 | C11 | C10 | H6 | 120.5° | 120.0° |
| C12 | C11 | C10 | C9 | 111.5° | 180.0° |
| C12 | C11 | H5 | H6 | 118.4° | 120.0° |
| C12 | C11 | C10 | H12 | 127.8° | 60.0° |
| C12 | C11 | C10 | H13 | 9.2° | 60.0° |
| C11 | C12 | C13 | H14 | 0.1° | 0.0° |
| C11 | C12 | C18 | H26 | 0.3° | 0.3° |
| C11 | C10 | C9 | H12 | 120.7° | 120.0° |
| C11 | C10 | C9 | H13 | 120.7° | 120.0° |
| C11 | C10 | C9 | N2 | 164.1° | 174.6° |
| C10 | C11 | H5 | H6 | 118.4° | 120.0° |
| C11 | C10 | C9 | H10 | 75.4° | 65.4° |
| C11 | C10 | C9 | H11 | 43.6° | 54.5° |
| C11 | C10 | H12 | H13 | 117.8° | 120.0° |
| C10 | C9 | N2 | C4 | 34.0° | 113.0° |
| C10 | C9 | N2 | H10 | 120.5° | 119.9° |
| C10 | C9 | N2 | H11 | 120.5° | 120.0° |
| C10 | C9 | N2 | C7 | 159.7° | 126.1° |
| C9 | C10 | C11 | H5 | 9.0° | 60.0° |
| C9 | C10 | C11 | H6 | 127.9° | 60.1° |
| C10 | C9 | H10 | H11 | 118.4° | 120.0° |
| C9 | C10 | H12 | H13 | 117.9° | 120.0° |
| C5 | C4 | C3 | N2 | 119.4° | 115.4° |
| C5 | C4 | C3 | H1 | 120.3° | 122.2° |
| C5 | C4 | N2 | H1 | 115.2° | 118.9° |
| C4 | C5 | C6 | O2 | 120.5° | 118.1° |
| C4 | C5 | C6 | H3 | 116.1° | 118.1° |
| C4 | C5 | O2 | H3 | 122.3° | 123.9° |
| C5 | C4 | N2 | C9 | 125.4° | 146.4° |
| C5 | C4 | C3 | C2 | 71.2° | 170.7° |
| C4 | C5 | C6 | O3 | 161.3° | 154.0° |
| C4 | C5 | C6 | C7 | 40.2° | 35.7° |
| C5 | C4 | N2 | C7 | 1.9° | 24.1° |
| C4 | C5 | C6 | H4 | 75.2° | 82.9° |
| C5 | C4 | C3 | H17 | 168.2° | 50.8° |
| C5 | C4 | C3 | H18 | 49.4° | 69.2° |
| C4 | C5 | O2 | H22 | 28.4° | 180.0° |
| C3 | C4 | N2 | H1 | 119.9° | 122.3° |
| C3 | C4 | C5 | C6 | 147.9° | 155.9° |
| C3 | C4 | C5 | O2 | 27.3° | 37.8° |
| C3 | C4 | N2 | C9 | 109.7° | 94.8° |
| C4 | C3 | C2 | H17 | 120.6° | 120.0° |
| C4 | C3 | C2 | H18 | 120.6° | 120.0° |
| C3 | C4 | N2 | C7 | 123.0° | 142.9° |
| C4 | C3 | C2 | N1 | 157.3° | 170.3° |
| C4 | C3 | C2 | O1 | 23.5° | 9.7° |
| C3 | C4 | C5 | H3 | 95.9° | 86.0° |
| C4 | C3 | H17 | H18 | 118.2° | 120.0° |
| N2 | C4 | C5 | C6 | 23.9° | 37.1° |
| N2 | C4 | C5 | O2 | 96.7° | 81.0° |
| C4 | N2 | C9 | C7 | 125.6° | 120.9° |
| N2 | C4 | C3 | C2 | 48.2° | 73.9° |
| C4 | N2 | C7 | C6 | 26.9° | 1.0° |
| C4 | N2 | C7 | C8 | 149.5° | 118.4° |
| N2 | C4 | C5 | H3 | 140.0° | 155.1° |
| C4 | N2 | C7 | H7 | 88.6° | 120.4° |
| C4 | N2 | C9 | H10 | 86.5° | 6.9° |
| C4 | N2 | C9 | H11 | 154.5° | 126.9° |
| N2 | C4 | C3 | H17 | 72.3° | 166.2° |
| N2 | C4 | C3 | H18 | 168.8° | 46.2° |
| C6 | C5 | O2 | H3 | 122.4° | 123.9° |
| C5 | C6 | O3 | C7 | 114.9° | 113.6° |
| C5 | C6 | O3 | H4 | 122.6° | 123.1° |
| C5 | C6 | C7 | H4 | 115.4° | 118.5° |
| C5 | C6 | C7 | N2 | 40.9° | 22.3° |
| C5 | C6 | C7 | C8 | 162.9° | 141.7° |
| C6 | C5 | C4 | H1 | 91.8° | 81.9° |
| C5 | C6 | C7 | H7 | 75.1° | 97.3° |
| C6 | C5 | O2 | H22 | 86.9° | 67.8° |
| C5 | C6 | O3 | H23 | 180.0° | 61.5° |
| O2 | C5 | C6 | O3 | 40.7° | 35.9° |
| O2 | C5 | C6 | C7 | 80.3° | 82.4° |
| O2 | C5 | C4 | H1 | 147.6° | 160.0° |
| O2 | C5 | C6 | H4 | 164.2° | 159.0° |
| C9 | N2 | C7 | C6 | 100.2° | 123.3° |
| C9 | N2 | C7 | C8 | 22.3° | 3.9° |
| C9 | N2 | C4 | H1 | 10.2° | 27.5° |
| C9 | N2 | C7 | H7 | 144.2° | 117.3° |
| N2 | C9 | H10 | H11 | 118.4° | 120.1° |
| N2 | C9 | C10 | H12 | 43.4° | 54.6° |
| N2 | C9 | C10 | H13 | 75.3° | 65.4° |
| C3 | C2 | N1 | O1 | 179.3° | 180.0° |
| C3 | C2 | N1 | C1 | 178.1° | 180.0° |
| C2 | C3 | C4 | H1 | 168.5° | 48.5° |
| C3 | C2 | N1 | H15 | 1.9° | 0.0° |
| C2 | C3 | H17 | H18 | 118.2° | 120.0° |
| O3 | C6 | C7 | H4 | 123.3° | 123.1° |
| O3 | C6 | C7 | N2 | 162.3° | 140.7° |
| O3 | C6 | C7 | C8 | 75.8° | 99.9° |
| O3 | C6 | C5 | H3 | 82.6° | 87.9° |
| O3 | C6 | C7 | H7 | 46.3° | 21.1° |
| C6 | C7 | C8 | O4 | 45.7° | 53.9° |
| C6 | C7 | N2 | C8 | 122.6° | 119.4° |
| C6 | C7 | N2 | H7 | 115.5° | 119.5° |
| C6 | C7 | C8 | H7 | 122.0° | 121.0° |
| C7 | C6 | C5 | H3 | 156.3° | 153.8° |
| C6 | C7 | C8 | H8 | 74.8° | 173.8° |
| C6 | C7 | C8 | H9 | 166.1° | 66.1° |
| C7 | C6 | O3 | H23 | 65.1° | 175.1° |
| O4 | C8 | C7 | N2 | 70.0° | 63.9° |
| O4 | C8 | C7 | H8 | 120.5° | 120.0° |
| O4 | C8 | C7 | H9 | 120.4° | 120.0° |
| O4 | C8 | C7 | H7 | 167.7° | 174.9° |
| O4 | C8 | H8 | H9 | 118.6° | 120.0° |
| N2 | C7 | C8 | H7 | 122.2° | 121.3° |
| C7 | N2 | C4 | H1 | 117.1° | 94.8° |
| N2 | C7 | C6 | H4 | 74.4° | 96.2° |
| N2 | C7 | C8 | H8 | 169.5° | 56.1° |
| N2 | C7 | C8 | H9 | 50.4° | 176.2° |
| C7 | N2 | C9 | H10 | 39.2° | 114.0° |
| C7 | N2 | C9 | H11 | 79.9° | 6.0° |
| C8 | C7 | C6 | H4 | 47.5° | 23.2° |
| C7 | C8 | H8 | H9 | 118.6° | 120.1° |
| C7 | C8 | O4 | H24 | 180.0° | 179.9° |
| C2 | N1 | C1 | H15 | 180.0° | 180.0° |
| N1 | C2 | C3 | H17 | 82.2° | 69.7° |
| N1 | C2 | C3 | H18 | 36.7° | 50.2° |
| C2 | N1 | C1 | H19 | 180.0° | 59.9° |
| C2 | N1 | C1 | H20 | 60.0° | 60.0° |
| C2 | N1 | C1 | H21 | 60.0° | 180.0° |
| O1 | C2 | N1 | C1 | 1.2° | 0.0° |
| O1 | C2 | N1 | H15 | 178.8° | 180.0° |
| O1 | C2 | C3 | H17 | 97.1° | 110.3° |
| O1 | C2 | C3 | H18 | 144.0° | 129.7° |
| N1 | C1 | H19 | H20 | 120.0° | 120.0° |
| N1 | C1 | H19 | H21 | 120.0° | 120.0° |
| N1 | C1 | H20 | H21 | 120.0° | 120.0° |
| H1 | C4 | C5 | H3 | 24.4° | 36.2° |
| H1 | C4 | C3 | H17 | 48.0° | 71.4° |
| H1 | C4 | C3 | H18 | 70.9° | 168.6° |
| H2 | C14 | C13 | H14 | 0.4° | 0.1° |
| H2 | C14 | C15 | H25 | 0.1° | 0.2° |
| H3 | C5 | C6 | H4 | 40.9° | 35.2° |
| H3 | C5 | O2 | H22 | 150.7° | 56.1° |
| H4 | C6 | C7 | H7 | 169.6° | 144.2° |
| H4 | C6 | O3 | H23 | 57.4° | 61.7° |
| H5 | C11 | C10 | H12 | 111.7° | 60.0° |
| H5 | C11 | C10 | H13 | 129.7° | NaN° |
| H6 | C11 | C10 | H12 | 7.2° | 180.0° |
| H6 | C11 | C10 | H13 | 111.4° | 60.0° |
| H7 | C7 | C8 | H8 | 47.3° | 65.2° |
| H7 | C7 | C8 | H9 | 71.8° | 54.9° |
| H8 | C8 | O4 | H24 | 59.5° | 60.0° |
| H9 | C8 | O4 | H24 | 59.6° | 60.1° |
| H10 | C9 | C10 | H12 | 163.9° | 174.6° |
| H10 | C9 | C10 | H13 | 45.2° | 54.6° |
| H11 | C9 | C10 | H12 | 77.1° | 65.5° |
| H11 | C9 | C10 | H13 | 164.2° | 174.6° |
| H15 | N1 | C1 | H19 | 0.0° | 120.0° |
| H15 | N1 | C1 | H20 | 120.1° | 120.0° |
| H15 | N1 | C1 | H21 | 120.0° | 0.0° |
| H19 | C1 | H20 | H21 | 120.0° | 120.1° |
