HXF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C3 | sing | 1.51Å | 1.54Å | |
| C3 | O2 | doub | 1.21Å | 1.19Å | |
| C3 | N1 | sing | 1.35Å | 1.46Å | |
| O5 | C9 | doub | 1.21Å | 1.30Å | |
| N1 | C2 | sing | 1.46Å | 1.47Å | |
| C11 | C5 | sing | 1.53Å | 1.56Å | |
| C9 | O4 | sing | 1.34Å | 1.29Å | |
| C9 | C8 | sing | 1.51Å | 1.59Å | |
| N2 | C4 | sing | 1.35Å | 1.47Å | |
| N2 | C5 | sing | 1.46Å | 1.46Å | |
| C2 | C4 | sing | 1.51Å | 1.55Å | |
| C2 | C1 | sing | 1.53Å | 1.57Å | |
| C4 | O3 | doub | 1.21Å | 1.21Å | |
| C5 | C12 | sing | 1.51Å | 1.57Å | |
| C8 | N5 | sing | 1.47Å | 1.52Å | |
| C1 | C6 | sing | 1.53Å | 1.58Å | |
| N5 | C6 | sing | 1.47Å | 1.53Å | |
| N5 | C7 | sing | 1.47Å | 1.51Å | |
| C12 | O8 | doub | 1.21Å | 1.22Å | |
| C12 | N4 | sing | 1.35Å | 1.35Å | |
| N4 | O9 | sing | 1.42Å | 1.39Å | |
| C7 | C23 | sing | 1.51Å | 1.59Å | |
| C23 | C21 | doub | 1.38Å | 1.43Å | Aromatic |
| C23 | C31 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | C61 | sing | 1.38Å | 1.41Å | Aromatic |
| C31 | C41 | doub | 1.38Å | 1.39Å | Aromatic |
| C61 | C51 | doub | 1.38Å | 1.40Å | Aromatic |
| C41 | C51 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | 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 | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| O4 | H18 | sing | 0.97Å | 0.95Å | |
| O9 | H19 | sing | 0.97Å | 0.95Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å | |
| C31 | H21 | sing | 1.08Å | 1.08Å | |
| C41 | H22 | sing | 1.08Å | 1.08Å | |
| C51 | H23 | sing | 1.08Å | 1.08Å | |
| C61 | H24 | sing | 1.08Å | 1.08Å | |
| C6 | H25 | sing | 1.09Å | 1.10Å | |
| C1 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C3 | O2 | 123.9° | 120.0° |
| C10 | C3 | N1 | 119.4° | 120.0° |
| C3 | C10 | H10 | 109.5° | 109.4° |
| C3 | C10 | H11 | 109.5° | 109.4° |
| C3 | C10 | H12 | 109.5° | 109.5° |
| O2 | C3 | N1 | 116.6° | 120.0° |
| C3 | N1 | C2 | 121.5° | 120.0° |
| C3 | N1 | H13 | 119.3° | 120.0° |
| O5 | C9 | O4 | 117.0° | 119.9° |
| O5 | C9 | C8 | 122.6° | 120.0° |
| N1 | C2 | C4 | 114.1° | 109.5° |
| N1 | C2 | C1 | 112.2° | 109.5° |
| C2 | N1 | H13 | 119.2° | 120.0° |
| N1 | C2 | H16 | 107.9° | 109.5° |
| C11 | C5 | N2 | 104.0° | 109.5° |
| C11 | C5 | C12 | 115.6° | 109.5° |
| C11 | C5 | H1 | 111.2° | 109.4° |
| C5 | C11 | H3 | 109.5° | 109.4° |
| C5 | C11 | H4 | 109.5° | 109.4° |
| C5 | C11 | H5 | 109.5° | 109.4° |
| O4 | C9 | C8 | 120.3° | 120.0° |
| C9 | O4 | H18 | 109.5° | 117.0° |
| C9 | C8 | N5 | 123.7° | 109.5° |
| C9 | C8 | H8 | 105.8° | 109.5° |
| C9 | C8 | H9 | 105.8° | 109.5° |
| C4 | N2 | C5 | 122.1° | 120.0° |
| N2 | C4 | C2 | 119.4° | 120.0° |
| N2 | C4 | O3 | 118.4° | 120.1° |
| C4 | N2 | H14 | 118.9° | 120.1° |
| N2 | C5 | C12 | 101.5° | 109.5° |
| N2 | C5 | H1 | 112.8° | 109.5° |
| C5 | N2 | H14 | 119.0° | 120.0° |
| C4 | C2 | C1 | 108.7° | 109.5° |
| C2 | C4 | O3 | 122.1° | 120.0° |
| C4 | C2 | H16 | 106.9° | 109.5° |
| C2 | C1 | C6 | 132.2° | 109.5° |
| C2 | C1 | H15 | 103.6° | 109.5° |
| C1 | C2 | H16 | 106.7° | 109.4° |
| C2 | C1 | H26 | 103.5° | 109.4° |
| C5 | C12 | O8 | 124.8° | 120.0° |
| C5 | C12 | N4 | 124.5° | 120.0° |
| C12 | C5 | H1 | 111.1° | 109.5° |
| C8 | N5 | C6 | 123.8° | 111.0° |
| C8 | N5 | C7 | 109.1° | 111.0° |
| N5 | C8 | H8 | 105.8° | 109.5° |
| N5 | C8 | H9 | 105.8° | 109.4° |
| C1 | C6 | N5 | 136.4° | 109.5° |
| C1 | C6 | H2 | 102.4° | 109.5° |
| C6 | C1 | H15 | 103.5° | 109.5° |
| C1 | C6 | H25 | 102.4° | 109.5° |
| C6 | C1 | H26 | 103.5° | 109.5° |
| C6 | N5 | C7 | 104.7° | 111.0° |
| N5 | C6 | H2 | 102.4° | 109.5° |
| N5 | C6 | H25 | 102.4° | 109.4° |
| N5 | C7 | C23 | 124.6° | 109.5° |
| N5 | C7 | H6 | 105.5° | 109.5° |
| N5 | C7 | H7 | 105.6° | 109.5° |
| O8 | C12 | N4 | 110.4° | 120.0° |
| C12 | N4 | O9 | 132.1° | 120.0° |
| C12 | N4 | H17 | 114.0° | 120.0° |
| O9 | N4 | H17 | 113.9° | 119.9° |
| N4 | O9 | H19 | 109.5° | 114.0° |
| C7 | C23 | C21 | 117.9° | 120.0° |
| C7 | C23 | C31 | 124.6° | 120.0° |
| C23 | C7 | H6 | 105.5° | 109.5° |
| C23 | C7 | H7 | 105.5° | 109.4° |
| C21 | C23 | C31 | 117.5° | 120.0° |
| C23 | C21 | C61 | 120.8° | 120.0° |
| C23 | C21 | H20 | 119.6° | 120.0° |
| C23 | C31 | C41 | 121.5° | 120.0° |
| C23 | C31 | H21 | 119.2° | 120.0° |
| C21 | C61 | C51 | 120.3° | 120.0° |
| C61 | C21 | H20 | 119.6° | 120.0° |
| C21 | C61 | H24 | 119.9° | 120.0° |
| C31 | C41 | C51 | 120.3° | 120.0° |
| C41 | C31 | H21 | 119.2° | 120.0° |
| C31 | C41 | H22 | 119.9° | 120.0° |
| C61 | C51 | C41 | 119.5° | 120.0° |
| C61 | C51 | H23 | 120.2° | 120.0° |
| C51 | C61 | H24 | 119.9° | 120.0° |
| C51 | C41 | H22 | 119.8° | 120.0° |
| C41 | C51 | H23 | 120.2° | 120.0° |
| H2 | C6 | H25 | 109.5° | 109.5° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H3 | C11 | H5 | 109.4° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.4° |
| H10 | C10 | H12 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.5° |
| H15 | C1 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C3 | O2 | N1 | 179.0° | 180.0° |
| C10 | C3 | N1 | C2 | 178.5° | 180.0° |
| C3 | C10 | H10 | H11 | 120.0° | 119.9° |
| C3 | C10 | H10 | H12 | 120.0° | 120.0° |
| C3 | C10 | H11 | H12 | 120.0° | 120.0° |
| C10 | C3 | N1 | H13 | 1.5° | 0.0° |
| O2 | C3 | N1 | C2 | 2.5° | 0.1° |
| O2 | C3 | C10 | H10 | 0.0° | 0.0° |
| O2 | C3 | C10 | H11 | 120.0° | 120.0° |
| O2 | C3 | C10 | H12 | 120.0° | 120.1° |
| O2 | C3 | N1 | H13 | 177.6° | 179.9° |
| C3 | N1 | C2 | H13 | 180.0° | 180.0° |
| C3 | N1 | C2 | C4 | 157.9° | 60.0° |
| C3 | N1 | C2 | C1 | 77.9° | 60.1° |
| N1 | C3 | C10 | H10 | 179.0° | 179.9° |
| N1 | C3 | C10 | H11 | 59.0° | 60.0° |
| N1 | C3 | C10 | H12 | 61.0° | 60.0° |
| C3 | N1 | C2 | H16 | 39.3° | 180.0° |
| O5 | C9 | O4 | C8 | 177.1° | 180.0° |
| O5 | C9 | C8 | N5 | 95.6° | 4.5° |
| O5 | C9 | C8 | H8 | 26.4° | 115.5° |
| O5 | C9 | C8 | H9 | 142.5° | 124.5° |
| O5 | C9 | O4 | H18 | 0.0° | 0.0° |
| N1 | C2 | C4 | N2 | 34.8° | 159.7° |
| N1 | C2 | C4 | C1 | 126.1° | 120.0° |
| N1 | C2 | C4 | H16 | 119.2° | 120.0° |
| N1 | C2 | C1 | H16 | 117.9° | 120.0° |
| N1 | C2 | C4 | O3 | 147.4° | 20.0° |
| N1 | C2 | C1 | C6 | 37.0° | 65.0° |
| N1 | C2 | C1 | H15 | 159.9° | 175.0° |
| N1 | C2 | C1 | H26 | 85.8° | 55.0° |
| C11 | C5 | N2 | C4 | 156.3° | 85.0° |
| C11 | C5 | N2 | C12 | 120.4° | 120.0° |
| C11 | C5 | N2 | H1 | 120.7° | 120.0° |
| C11 | C5 | C12 | H1 | 128.0° | 120.0° |
| C11 | C5 | C12 | O8 | 60.7° | 120.0° |
| C11 | C5 | C12 | N4 | 126.4° | 60.0° |
| C5 | C11 | H3 | H4 | 120.0° | 120.0° |
| C5 | C11 | H3 | H5 | 120.0° | 120.0° |
| C5 | C11 | H4 | H5 | 120.0° | 120.0° |
| C11 | C5 | N2 | H14 | 23.7° | 95.0° |
| O4 | C9 | C8 | N5 | 87.5° | 175.5° |
| O4 | C9 | C8 | H8 | 150.6° | 64.5° |
| O4 | C9 | C8 | H9 | 34.4° | 55.5° |
| C9 | C8 | N5 | H8 | 121.9° | 120.0° |
| C9 | C8 | N5 | H9 | 121.9° | 120.0° |
| C9 | C8 | N5 | C6 | 118.2° | 76.1° |
| C9 | C8 | N5 | C7 | 118.2° | 160.0° |
| C9 | C8 | H8 | H9 | 113.6° | 120.0° |
| C8 | C9 | O4 | H18 | 177.1° | 180.0° |
| C4 | N2 | C5 | H14 | 180.0° | 180.0° |
| N2 | C4 | C2 | O3 | 177.8° | 179.7° |
| N2 | C4 | C2 | C1 | 91.2° | 80.2° |
| C4 | N2 | C5 | C12 | 83.3° | 155.0° |
| C4 | N2 | C5 | H1 | 35.6° | 34.9° |
| N2 | C4 | C2 | H16 | 154.0° | 39.7° |
| C5 | N2 | C4 | C2 | 176.6° | 179.7° |
| C5 | N2 | C4 | O3 | 1.3° | 0.0° |
| N2 | C5 | C12 | H1 | 120.2° | 120.0° |
| N2 | C5 | C12 | O8 | 51.1° | 0.0° |
| N2 | C5 | C12 | N4 | 121.8° | 180.0° |
| N2 | C5 | C11 | H3 | 180.0° | 60.0° |
| N2 | C5 | C11 | H4 | 60.0° | 180.0° |
| N2 | C5 | C11 | H5 | 60.0° | 60.0° |
| C4 | C2 | C1 | H16 | 114.9° | 120.0° |
| C4 | C2 | C1 | C6 | 90.1° | 175.0° |
| C4 | C2 | N1 | H13 | 22.1° | 120.0° |
| C2 | C4 | N2 | H14 | 3.4° | 0.3° |
| C4 | C2 | C1 | H15 | 32.8° | 55.0° |
| C4 | C2 | C1 | H26 | 147.0° | 65.0° |
| C1 | C2 | C4 | O3 | 86.6° | 100.0° |
| C2 | C1 | C6 | H15 | 122.9° | 120.0° |
| C2 | C1 | C6 | H26 | 122.9° | 120.0° |
| C2 | C1 | C6 | N5 | 12.6° | 174.8° |
| C2 | C1 | C6 | H2 | 110.7° | 65.2° |
| C1 | C2 | N1 | H13 | 102.1° | 120.0° |
| C2 | C1 | H15 | H26 | 109.9° | 119.9° |
| C2 | C1 | C6 | H25 | 135.9° | 54.9° |
| O3 | C4 | N2 | H14 | 178.6° | 180.0° |
| O3 | C4 | C2 | H16 | 28.2° | 140.0° |
| C5 | C12 | O8 | N4 | 173.8° | 180.0° |
| C5 | C12 | N4 | O9 | 175.6° | 180.0° |
| C12 | C5 | C11 | H3 | 69.6° | 180.0° |
| C12 | C5 | C11 | H4 | 50.4° | 60.0° |
| C12 | C5 | C11 | H5 | 170.4° | 60.0° |
| C12 | C5 | N2 | H14 | 96.7° | 25.0° |
| C5 | C12 | N4 | H17 | 4.4° | 0.0° |
| C8 | N5 | C6 | C1 | 24.4° | 164.1° |
| C8 | N5 | C6 | C7 | 125.5° | 123.9° |
| C8 | N5 | C7 | C23 | 157.4° | 66.0° |
| C8 | N5 | C6 | H2 | 147.7° | 75.9° |
| C8 | N5 | C7 | H6 | 80.6° | 173.9° |
| C8 | N5 | C7 | H7 | 35.3° | 53.9° |
| N5 | C8 | H8 | H9 | 113.6° | 120.0° |
| C8 | N5 | C6 | H25 | 98.9° | 44.1° |
| C1 | C6 | N5 | H2 | 123.3° | 120.0° |
| C1 | C6 | N5 | H25 | 123.3° | 120.0° |
| C1 | C6 | N5 | C7 | 150.0° | 71.9° |
| C1 | C6 | H2 | H25 | 108.1° | 120.0° |
| C6 | C1 | H15 | H26 | 109.9° | 120.0° |
| C6 | C1 | C2 | H16 | 154.9° | 55.0° |
| C6 | N5 | C7 | C23 | 68.3° | 170.0° |
| N5 | C6 | H2 | H25 | 108.0° | 120.0° |
| C6 | N5 | C7 | H6 | 53.7° | 50.0° |
| C6 | N5 | C7 | H7 | 169.6° | 70.0° |
| C6 | N5 | C8 | H8 | 3.8° | 43.9° |
| C6 | N5 | C8 | H9 | 119.9° | 164.0° |
| N5 | C6 | C1 | H15 | 135.5° | 65.1° |
| N5 | C6 | C1 | H26 | 110.2° | 54.9° |
| N5 | C7 | C23 | H6 | 122.0° | 120.0° |
| N5 | C7 | C23 | H7 | 122.1° | 120.0° |
| N5 | C7 | C23 | C21 | 170.8° | 90.0° |
| N5 | C7 | C23 | C31 | 8.1° | 90.0° |
| C7 | N5 | C6 | H2 | 86.7° | 48.1° |
| N5 | C7 | H6 | H7 | 113.2° | 120.0° |
| C7 | N5 | C8 | H8 | 119.8° | 80.0° |
| C7 | N5 | C8 | H9 | 3.7° | 40.0° |
| C7 | N5 | C6 | H25 | 26.7° | 168.1° |
| O8 | C12 | N4 | O9 | 10.6° | 0.0° |
| O8 | C12 | C5 | H1 | 171.3° | 120.0° |
| O8 | C12 | N4 | H17 | 169.4° | 180.0° |
| C12 | N4 | O9 | H17 | 180.0° | 180.0° |
| N4 | C12 | C5 | H1 | 1.6° | 60.0° |
| C12 | N4 | O9 | H19 | 5.8° | 180.0° |
| C7 | C23 | C21 | C31 | 178.9° | 180.0° |
| C7 | C23 | C21 | C61 | 177.7° | 179.9° |
| C7 | C23 | C31 | C41 | 179.9° | 180.0° |
| C23 | C7 | H6 | H7 | 113.2° | 120.0° |
| C7 | C23 | C21 | H20 | 2.3° | 0.3° |
| C7 | C23 | C31 | H21 | 0.1° | 0.0° |
| C23 | C21 | C61 | H20 | 180.0° | 179.6° |
| C21 | C23 | C31 | C41 | 1.2° | 0.0° |
| C23 | C21 | C61 | C51 | 3.4° | 0.2° |
| C21 | C23 | C7 | H6 | 67.2° | 30.0° |
| C21 | C23 | C7 | H7 | 48.7° | 150.0° |
| C21 | C23 | C31 | H21 | 178.8° | 179.9° |
| C23 | C21 | C61 | H24 | 176.6° | 179.7° |
| C31 | C23 | C21 | C61 | 1.2° | 0.1° |
| C23 | C31 | C41 | H21 | 180.0° | 180.0° |
| C23 | C31 | C41 | C51 | 1.5° | 0.0° |
| C31 | C23 | C7 | H6 | 113.9° | 150.0° |
| C31 | C23 | C7 | H7 | 130.2° | 30.0° |
| C31 | C23 | C21 | H20 | 178.8° | 179.7° |
| C23 | C31 | C41 | H22 | 178.5° | 179.9° |
| C21 | C61 | C51 | H24 | 180.0° | 179.9° |
| C21 | C61 | C51 | C41 | 3.1° | 0.2° |
| C21 | C61 | C51 | H23 | 176.9° | 179.9° |
| C31 | C41 | C51 | C61 | 0.7° | 0.1° |
| C31 | C41 | C51 | H22 | 180.0° | 179.9° |
| C31 | C41 | C51 | H23 | 179.3° | 180.0° |
| C61 | C51 | C41 | H23 | 180.0° | 179.9° |
| C51 | C61 | C21 | H20 | 176.6° | 179.8° |
| C61 | C51 | C41 | H22 | 179.3° | 180.0° |
| C51 | C41 | C31 | H21 | 178.5° | 180.0° |
| C41 | C51 | C61 | H24 | 176.9° | 179.8° |
| H1 | C5 | C11 | H3 | 58.3° | 60.0° |
| H1 | C5 | C11 | H4 | 178.3° | 60.0° |
| H1 | C5 | C11 | H5 | 61.7° | 180.0° |
| H1 | C5 | N2 | H14 | 144.4° | 145.0° |
| H2 | C6 | C1 | H15 | 12.2° | 54.9° |
| H2 | C6 | C1 | H26 | 126.5° | 174.9° |
| H3 | C11 | H4 | H5 | 120.0° | 120.1° |
| H10 | C10 | H11 | H12 | 120.0° | 120.1° |
| H13 | N1 | C2 | H16 | 140.7° | 0.0° |
| H15 | C1 | C2 | H16 | 82.2° | 65.0° |
| H15 | C1 | C6 | H25 | 101.2° | 174.9° |
| H16 | C2 | C1 | H26 | 32.1° | 175.0° |
| H17 | N4 | O9 | H19 | 174.2° | 0.0° |
| H20 | C21 | C61 | H24 | 3.4° | 0.2° |
| H21 | C31 | C41 | H22 | 1.5° | 0.1° |
| H22 | C41 | C51 | H23 | 0.7° | 0.1° |
| H23 | C51 | C61 | H24 | 3.1° | 0.2° |
| H25 | C6 | C1 | H26 | 13.1° | 65.1° |
