DF4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | C9 | sing | 1.43Å | 1.43Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| O8 | C8 | sing | 1.43Å | 1.42Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| O7 | C7 | sing | 1.43Å | 1.42Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | O6 | sing | 1.44Å | 1.43Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| O6 | C2 | doub | 1.18Å | 1.23Å | |
| O1A | C1 | doub | 1.22Å | 1.25Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | N5 | sing | 1.35Å | 1.34Å | |
| C10 | O10 | doub | 1.21Å | 1.23Å | |
| N5 | C5 | sing | 1.47Å | 1.45Å | |
| C5 | C4 | sing | 1.54Å | 1.51Å | |
| C2 | C1 | sing | 1.49Å | 1.50Å | |
| C2 | C3 | sing | 1.50Å | 1.51Å | |
| C1 | O1B | sing | 1.22Å | 1.25Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C3 | F1 | sing | 1.40Å | 1.38Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| O4 | H8 | sing | 0.97Å | 0.95Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| O9 | H12 | sing | 0.97Å | 0.95Å | |
| O8 | H13 | sing | 0.97Å | 0.95Å | |
| O7 | H14 | sing | 0.97Å | 0.95Å | |
| N5 | H15 | sing | 0.97Å | 1.00Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | C9 | C8 | 106.0° | 109.5° |
| O9 | C9 | H10 | 110.3° | 109.4° |
| O9 | C9 | H11 | 110.3° | 109.5° |
| C9 | O9 | H12 | 109.5° | 114.0° |
| C9 | C8 | O8 | 106.7° | 109.5° |
| C9 | C8 | C7 | 112.9° | 109.5° |
| C9 | C8 | H9 | 109.7° | 109.5° |
| C8 | C9 | H10 | 110.4° | 109.5° |
| C8 | C9 | H11 | 110.3° | 109.5° |
| O8 | C8 | C7 | 106.7° | 109.4° |
| O8 | C8 | H9 | 111.0° | 109.4° |
| C8 | O8 | H13 | 109.5° | 114.0° |
| C8 | C7 | O7 | 111.3° | 109.4° |
| C8 | C7 | C6 | 109.4° | 109.5° |
| C8 | C7 | H1 | 108.8° | 109.5° |
| C7 | C8 | H9 | 109.7° | 109.5° |
| O7 | C7 | C6 | 108.5° | 109.4° |
| O7 | C7 | H1 | 110.1° | 109.5° |
| C7 | O7 | H14 | 109.5° | 114.0° |
| C7 | C6 | O6 | 110.2° | 109.1° |
| C7 | C6 | C5 | 110.3° | 109.2° |
| C6 | C7 | H1 | 108.8° | 109.5° |
| C7 | C6 | H6 | 108.5° | 109.1° |
| O6 | C6 | C5 | 109.5° | 111.2° |
| C6 | O6 | C2 | 116.5° | 125.0° |
| O6 | C6 | H6 | 109.7° | 109.0° |
| C6 | C5 | N5 | 111.1° | 109.8° |
| C6 | C5 | C4 | 105.8° | 108.2° |
| C6 | C5 | H2 | 109.3° | 109.7° |
| C5 | C6 | H6 | 108.5° | 109.2° |
| O6 | C2 | C1 | 119.2° | 116.5° |
| O6 | C2 | C3 | 123.8° | 126.9° |
| O1A | C1 | C2 | 118.6° | 120.0° |
| O1A | C1 | O1B | 121.8° | 120.0° |
| C11 | C10 | N5 | 115.3° | 120.0° |
| C11 | C10 | O10 | 122.1° | 120.0° |
| C10 | C11 | H16 | 109.5° | 109.5° |
| C10 | C11 | H17 | 109.5° | 109.4° |
| C10 | C11 | H18 | 109.5° | 109.5° |
| N5 | C10 | O10 | 122.6° | 120.0° |
| C10 | N5 | C5 | 122.0° | 120.0° |
| C10 | N5 | H15 | 119.0° | 120.0° |
| N5 | C5 | C4 | 111.1° | 109.7° |
| N5 | C5 | H2 | 110.1° | 109.7° |
| C5 | N5 | H15 | 119.0° | 119.9° |
| C5 | C4 | C3 | 107.4° | 107.5° |
| C5 | C4 | O4 | 110.6° | 109.9° |
| C4 | C5 | H2 | 109.4° | 109.7° |
| C5 | C4 | H5 | 109.2° | 109.9° |
| C1 | C2 | C3 | 117.0° | 116.6° |
| C2 | C1 | O1B | 119.6° | 120.0° |
| C2 | C3 | C4 | 113.3° | 109.8° |
| C2 | C3 | F1 | 107.2° | 109.5° |
| C2 | C3 | H4 | 108.2° | 109.4° |
| C3 | C4 | O4 | 110.2° | 109.8° |
| C4 | C3 | F1 | 110.2° | 109.4° |
| C4 | C3 | H4 | 107.9° | 109.3° |
| C3 | C4 | H5 | 109.0° | 109.9° |
| O4 | C4 | H5 | 110.4° | 109.9° |
| C4 | O4 | H8 | 109.5° | 114.0° |
| F1 | C3 | H4 | 110.0° | 109.4° |
| H10 | C9 | H11 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.5° | 109.5° |
| H16 | C11 | H18 | 109.5° | 109.5° |
| H17 | C11 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | C9 | C8 | H10 | 119.4° | 120.0° |
| O9 | C9 | C8 | H11 | 119.4° | 120.0° |
| O9 | C9 | C8 | O8 | 11.9° | 65.0° |
| O9 | C9 | C8 | C7 | 128.9° | 175.0° |
| O9 | C9 | C8 | H9 | 108.5° | 55.0° |
| O9 | C9 | H10 | H11 | 121.6° | 120.0° |
| C9 | C8 | O8 | C7 | 121.0° | 120.0° |
| C9 | C8 | O8 | H9 | 119.5° | 120.0° |
| C9 | C8 | C7 | H9 | 122.7° | 120.0° |
| C9 | C8 | C7 | O7 | 43.6° | 60.0° |
| C9 | C8 | C7 | C6 | 163.5° | 180.0° |
| C9 | C8 | C7 | H1 | 77.8° | 60.0° |
| C8 | C9 | H10 | H11 | 121.6° | 120.0° |
| C8 | C9 | O9 | H12 | 180.0° | 179.9° |
| C9 | C8 | O8 | H13 | 180.0° | 59.9° |
| O8 | C8 | C7 | H9 | 120.4° | 120.0° |
| O8 | C8 | C7 | O7 | 160.5° | 180.0° |
| O8 | C8 | C7 | C6 | 79.6° | 60.0° |
| O8 | C8 | C7 | H1 | 39.1° | 60.0° |
| O8 | C8 | C9 | H10 | 107.5° | 175.0° |
| O8 | C8 | C9 | H11 | 131.3° | 55.0° |
| C8 | C7 | O7 | C6 | 120.4° | 120.0° |
| C8 | C7 | O7 | H1 | 120.7° | 120.0° |
| C8 | C7 | C6 | H1 | 118.7° | 120.1° |
| C8 | C7 | C6 | O6 | 67.6° | 54.9° |
| C8 | C7 | C6 | C5 | 171.3° | 176.7° |
| C8 | C7 | C6 | H6 | 52.6° | 64.1° |
| C7 | C8 | C9 | H10 | 9.4° | 55.0° |
| C7 | C8 | C9 | H11 | 111.7° | 65.0° |
| C7 | C8 | O8 | H13 | 59.0° | 60.0° |
| C8 | C7 | O7 | H14 | 180.0° | 60.0° |
| O7 | C7 | C6 | H1 | 119.7° | 120.0° |
| O7 | C7 | C6 | O6 | 54.0° | 65.0° |
| O7 | C7 | C6 | C5 | 67.1° | 56.7° |
| O7 | C7 | C6 | H6 | 174.1° | 176.0° |
| O7 | C7 | C8 | H9 | 79.1° | 60.0° |
| C7 | C6 | O6 | C5 | 121.5° | 120.5° |
| C7 | C6 | O6 | H6 | 119.4° | 119.1° |
| C7 | C6 | C5 | H6 | 118.7° | 119.2° |
| C7 | C6 | O6 | C2 | 174.4° | 139.3° |
| C7 | C6 | C5 | N5 | 49.9° | 70.4° |
| C7 | C6 | C5 | C4 | 170.6° | 169.9° |
| C7 | C6 | C5 | H2 | 71.8° | 50.2° |
| C6 | C7 | C8 | H9 | 40.8° | 59.9° |
| C6 | C7 | O7 | H14 | 59.5° | 60.0° |
| O6 | C6 | C5 | H6 | 119.8° | 120.3° |
| O6 | C6 | C5 | N5 | 171.4° | 169.1° |
| O6 | C6 | C5 | C4 | 67.9° | 49.4° |
| C6 | O6 | C2 | C1 | 151.4° | 179.0° |
| C6 | O6 | C2 | C3 | 31.3° | 1.0° |
| O6 | C6 | C7 | H1 | 173.7° | 175.0° |
| O6 | C6 | C5 | H2 | 49.7° | 70.3° |
| C5 | C6 | O6 | C2 | 52.9° | 18.8° |
| C6 | C5 | N5 | C10 | 124.1° | 156.3° |
| C6 | C5 | N5 | C4 | 117.5° | 118.7° |
| C6 | C5 | N5 | H2 | 121.2° | 120.7° |
| C6 | C5 | C4 | H2 | 117.6° | 119.7° |
| C6 | C5 | C4 | C3 | 60.0° | 63.0° |
| C6 | C5 | C4 | O4 | 179.8° | 177.6° |
| C5 | C6 | C7 | H1 | 52.6° | 63.3° |
| C6 | C5 | C4 | H5 | 58.1° | 56.5° |
| C6 | C5 | N5 | H15 | 55.9° | 23.7° |
| O6 | C2 | C1 | O1A | 1.4° | 0.0° |
| O6 | C2 | C1 | C3 | 177.5° | 180.0° |
| O6 | C2 | C1 | O1B | 179.3° | 180.0° |
| O6 | C2 | C3 | C4 | 24.7° | 15.2° |
| O6 | C2 | C3 | F1 | 97.1° | 104.9° |
| O6 | C2 | C3 | H4 | 144.3° | 135.2° |
| C2 | O6 | C6 | H6 | 66.2° | 101.6° |
| O1A | C1 | C2 | O1B | 179.2° | 180.0° |
| O1A | C1 | C2 | C3 | 178.9° | 180.0° |
| C11 | C10 | N5 | O10 | 179.6° | 179.9° |
| C11 | C10 | N5 | C5 | 179.1° | 180.0° |
| C11 | C10 | N5 | H15 | 0.9° | 0.0° |
| C10 | C11 | H16 | H17 | 120.0° | 119.9° |
| C10 | C11 | H16 | H18 | 120.0° | 120.1° |
| C10 | C11 | H17 | H18 | 120.0° | 120.0° |
| C10 | N5 | C5 | H15 | 180.0° | 180.0° |
| C10 | N5 | C5 | C4 | 118.4° | 85.0° |
| C10 | N5 | C5 | H2 | 2.9° | 35.6° |
| N5 | C10 | C11 | H16 | 179.6° | 0.1° |
| N5 | C10 | C11 | H17 | 60.4° | 120.0° |
| N5 | C10 | C11 | H18 | 59.6° | 120.0° |
| O10 | C10 | N5 | C5 | 1.3° | 0.1° |
| O10 | C10 | N5 | H15 | 178.7° | 179.9° |
| O10 | C10 | C11 | H16 | 0.0° | 180.0° |
| O10 | C10 | C11 | H17 | 120.0° | 60.1° |
| O10 | C10 | C11 | H18 | 120.0° | 59.9° |
| N5 | C5 | C4 | H2 | 121.8° | 120.6° |
| N5 | C5 | C4 | C3 | 179.4° | 177.3° |
| N5 | C5 | C4 | O4 | 59.1° | 57.9° |
| N5 | C5 | C4 | H5 | 62.5° | 63.2° |
| N5 | C5 | C6 | H6 | 68.8° | 48.8° |
| C5 | C4 | C3 | C2 | 38.7° | 45.1° |
| C5 | C4 | C3 | O4 | 120.5° | 119.5° |
| C5 | C4 | C3 | H5 | 118.2° | 119.5° |
| C5 | C4 | O4 | H5 | 121.0° | 121.0° |
| C5 | C4 | C3 | F1 | 81.5° | 75.0° |
| C5 | C4 | C3 | H4 | 158.5° | 165.1° |
| C4 | C5 | C6 | H6 | 51.9° | 70.9° |
| C5 | C4 | O4 | H8 | 180.0° | 180.0° |
| C4 | C5 | N5 | H15 | 61.5° | 95.0° |
| C1 | C2 | C3 | C4 | 157.9° | 164.8° |
| C1 | C2 | C3 | F1 | 80.2° | 75.1° |
| C1 | C2 | C3 | H4 | 38.3° | 44.8° |
| C3 | C2 | C1 | O1B | 1.8° | 0.0° |
| C2 | C3 | C4 | F1 | 120.2° | 120.1° |
| C2 | C3 | C4 | H4 | 119.8° | 120.0° |
| C2 | C3 | C4 | O4 | 159.2° | 164.6° |
| C2 | C3 | F1 | H4 | 117.4° | 119.9° |
| C2 | C3 | C4 | H5 | 79.5° | 74.4° |
| C3 | C4 | O4 | H5 | 120.5° | 121.0° |
| C4 | C3 | F1 | H4 | 118.9° | 119.7° |
| C3 | C4 | C5 | H2 | 57.6° | 56.7° |
| C3 | C4 | O4 | H8 | 61.4° | 62.0° |
| O4 | C4 | C3 | F1 | 39.0° | 44.4° |
| O4 | C4 | C5 | H2 | 62.7° | 62.7° |
| O4 | C4 | C3 | H4 | 81.1° | 75.4° |
| F1 | C3 | C4 | H5 | 160.3° | 165.4° |
| H1 | C7 | C6 | H6 | 66.2° | 56.0° |
| H1 | C7 | C8 | H9 | 159.5° | 180.0° |
| H1 | C7 | O7 | H14 | 59.3° | 180.0° |
| H2 | C5 | C4 | H5 | 175.7° | 176.2° |
| H2 | C5 | C6 | H6 | 169.5° | 169.4° |
| H2 | C5 | N5 | H15 | 177.1° | 144.4° |
| H4 | C3 | C4 | H5 | 40.2° | 45.6° |
| H5 | C4 | O4 | H8 | 59.0° | 59.0° |
| H9 | C8 | C9 | H10 | 132.1° | 65.0° |
| H9 | C8 | C9 | H11 | 11.0° | 174.9° |
| H9 | C8 | O8 | H13 | 60.5° | 180.0° |
| H10 | C9 | O9 | H12 | 60.5° | 60.0° |
| H11 | C9 | O9 | H12 | 60.6° | 60.0° |
| H16 | C11 | H17 | H18 | 120.0° | 120.0° |
