FSI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | O2 | sing | 1.43Å | 1.42Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O1A | C1 | doub | 1.21Å | 1.26Å | |
| O1B | C1 | sing | 1.34Å | 1.24Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| F1 | C3 | sing | 1.40Å | 1.34Å | |
| C2 | O6 | sing | 1.43Å | 1.42Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C5 | C4 | sing | 1.53Å | 1.55Å | |
| C4 | O4 | sing | 1.43Å | 1.38Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | N5 | sing | 1.46Å | 1.37Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N5 | C10 | sing | 1.35Å | 1.35Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| O6 | C6 | sing | 1.43Å | 1.44Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| O7 | C7 | sing | 1.43Å | 1.41Å | |
| C8 | C7 | sing | 1.53Å | 1.55Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | O8 | sing | 1.43Å | 1.41Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C9 | O9 | sing | 1.43Å | 1.42Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| O10 | C10 | doub | 1.21Å | 1.25Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| O1B | HO1B | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| O2 | C2 | C1 | 108.4° | 109.5° |
| O2 | C2 | O6 | 106.2° | 109.5° |
| O2 | C2 | C3 | 114.8° | 109.5° |
| O1A | C1 | O1B | 121.7° | 120.0° |
| O1A | C1 | C2 | 118.9° | 120.0° |
| O1B | C1 | C2 | 119.4° | 120.0° |
| C1 | O1B | HO1B | 109.5° | 117.0° |
| C1 | C2 | O6 | 103.9° | 109.5° |
| C1 | C2 | C3 | 112.7° | 109.5° |
| F1 | C3 | C2 | 110.1° | 109.6° |
| F1 | C3 | C4 | 106.0° | 109.5° |
| F1 | C3 | H32 | 111.7° | 109.5° |
| O6 | C2 | C3 | 110.1° | 109.5° |
| C2 | O6 | C6 | 118.2° | 114.1° |
| C2 | C3 | C4 | 110.7° | 109.1° |
| C2 | C3 | H32 | 109.3° | 109.5° |
| C4 | C3 | H32 | 109.0° | 109.6° |
| C3 | C4 | C5 | 111.5° | 109.1° |
| C3 | C4 | O4 | 109.5° | 109.6° |
| C3 | C4 | H4 | 109.3° | 109.6° |
| C5 | C4 | O4 | 106.3° | 109.5° |
| C5 | C4 | H4 | 108.9° | 109.6° |
| C4 | C5 | C6 | 99.8° | 109.1° |
| C4 | C5 | N5 | 112.6° | 109.6° |
| C4 | C5 | H5 | 108.9° | 109.5° |
| O4 | C4 | H4 | 111.3° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C6 | C5 | N5 | 114.1° | 109.5° |
| C6 | C5 | H5 | 109.2° | 109.6° |
| C5 | C6 | O6 | 111.2° | 109.5° |
| C5 | C6 | C7 | 115.4° | 109.4° |
| C5 | C6 | H6 | 107.1° | 109.5° |
| N5 | C5 | H5 | 111.6° | 109.6° |
| C5 | N5 | C10 | 125.0° | 120.0° |
| C5 | N5 | HN5 | 117.6° | 120.0° |
| C10 | N5 | HN5 | 117.5° | 120.0° |
| N5 | C10 | O10 | 123.2° | 120.0° |
| N5 | C10 | C11 | 119.1° | 120.0° |
| O6 | C6 | C7 | 107.3° | 109.5° |
| O6 | C6 | H6 | 108.3° | 109.5° |
| C7 | C6 | H6 | 107.3° | 109.5° |
| C6 | C7 | O7 | 110.8° | 109.5° |
| C6 | C7 | C8 | 110.9° | 109.5° |
| C6 | C7 | H7 | 107.3° | 109.5° |
| O7 | C7 | C8 | 111.8° | 109.4° |
| O7 | C7 | H7 | 108.8° | 109.5° |
| C7 | O7 | HO7 | 109.5° | 114.0° |
| C8 | C7 | H7 | 107.1° | 109.5° |
| C7 | C8 | C9 | 112.8° | 109.5° |
| C7 | C8 | O8 | 108.8° | 109.5° |
| C7 | C8 | H8 | 108.0° | 109.5° |
| C9 | C8 | O8 | 109.2° | 109.4° |
| C9 | C8 | H8 | 108.2° | 109.5° |
| C8 | C9 | O9 | 107.9° | 109.5° |
| C8 | C9 | H92 | 109.9° | 109.5° |
| C8 | C9 | H91 | 109.8° | 109.4° |
| O8 | C8 | H8 | 109.7° | 109.5° |
| C8 | O8 | HO8 | 109.5° | 114.0° |
| O9 | C9 | H92 | 109.9° | 109.5° |
| O9 | C9 | H91 | 109.9° | 109.5° |
| C9 | O9 | HO9 | 109.5° | 114.0° |
| H92 | C9 | H91 | 109.5° | 109.5° |
| O10 | C10 | C11 | 117.7° | 120.0° |
| C10 | C11 | H111 | 109.5° | 109.5° |
| C10 | C11 | H113 | 109.5° | 109.5° |
| C10 | C11 | H112 | 109.5° | 109.4° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.4° | 109.5° |
| H113 | C11 | H112 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | C1 | O1A | 77.6° | 115.0° |
| O2 | C2 | C1 | O1B | 100.9° | 65.0° |
| O2 | C2 | C1 | O6 | 112.7° | 120.0° |
| O2 | C2 | C1 | C3 | 128.1° | 120.0° |
| O2 | C2 | C3 | F1 | 170.8° | 177.7° |
| O2 | C2 | O6 | C3 | 124.8° | 120.0° |
| O2 | C2 | C3 | C4 | 72.3° | 62.4° |
| O2 | C2 | C3 | H32 | 47.7° | 57.6° |
| O2 | C2 | O6 | C6 | 75.7° | 58.9° |
| HO2 | O2 | C2 | C1 | 180.0° | 60.0° |
| HO2 | O2 | C2 | O6 | 68.8° | 60.0° |
| HO2 | O2 | C2 | C3 | 53.1° | 180.0° |
| O1A | C1 | O1B | C2 | 178.5° | 179.9° |
| O1A | C1 | C2 | O6 | 35.1° | 5.0° |
| O1A | C1 | C2 | C3 | 154.3° | 124.9° |
| O1A | C1 | O1B | HO1B | 0.0° | 0.0° |
| O1B | C1 | C2 | O6 | 146.3° | 175.0° |
| O1B | C1 | C2 | C3 | 27.1° | 55.0° |
| C1 | C2 | C3 | F1 | 46.1° | 57.7° |
| C1 | C2 | O6 | C3 | 120.9° | 120.0° |
| C1 | C2 | C3 | C4 | 163.0° | 177.6° |
| C1 | C2 | C3 | H32 | 77.0° | 62.5° |
| C1 | C2 | O6 | C6 | 170.0° | 178.9° |
| C2 | C1 | O1B | HO1B | 178.5° | 180.0° |
| F1 | C3 | C2 | O6 | 69.4° | 62.3° |
| F1 | C3 | C2 | C4 | 116.9° | 119.9° |
| F1 | C3 | C2 | H32 | 123.1° | 120.1° |
| F1 | C3 | C4 | H32 | 120.4° | 120.1° |
| F1 | C3 | C4 | C5 | 58.6° | 62.9° |
| F1 | C3 | C4 | O4 | 58.8° | 56.9° |
| F1 | C3 | C4 | H4 | 179.1° | 177.1° |
| O6 | C2 | C3 | C4 | 47.5° | 57.6° |
| O6 | C2 | C3 | H32 | 167.5° | 177.6° |
| C2 | O6 | C6 | C5 | 60.1° | 61.1° |
| C2 | O6 | C6 | C7 | 172.8° | 178.9° |
| C2 | O6 | C6 | H6 | 57.3° | 58.9° |
| C2 | C3 | C4 | H32 | 120.2° | 119.9° |
| C2 | C3 | C4 | C5 | 60.8° | 57.0° |
| C2 | C3 | C4 | O4 | 178.2° | 176.9° |
| C2 | C3 | C4 | H4 | 59.7° | 63.0° |
| C3 | C2 | O6 | C6 | 49.1° | 61.1° |
| C3 | C4 | C5 | O4 | 119.3° | 119.9° |
| C3 | C4 | C5 | H4 | 120.7° | 120.0° |
| C3 | C4 | O4 | H4 | 120.9° | 120.2° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
| C3 | C4 | C5 | C6 | 64.5° | 57.0° |
| C3 | C4 | C5 | N5 | 174.1° | 176.9° |
| C3 | C4 | C5 | H5 | 49.8° | 62.9° |
| H32 | C3 | C4 | C5 | 179.0° | 176.9° |
| H32 | C3 | C4 | O4 | 61.6° | 63.2° |
| H32 | C3 | C4 | H4 | 60.6° | 57.0° |
| C5 | C4 | O4 | H4 | 118.5° | 120.2° |
| C5 | C4 | O4 | HO4 | 59.4° | 179.6° |
| C4 | C5 | C6 | N5 | 120.3° | 119.9° |
| C4 | C5 | C6 | H5 | 114.1° | 119.9° |
| C4 | C5 | N5 | H5 | 122.9° | 120.2° |
| C4 | C5 | N5 | C10 | 128.6° | 85.0° |
| C4 | C5 | N5 | HN5 | 51.4° | 95.0° |
| C4 | C5 | C6 | O6 | 61.9° | 57.6° |
| C4 | C5 | C6 | C7 | 175.6° | 177.6° |
| C4 | C5 | C6 | H6 | 56.3° | 62.4° |
| O4 | C4 | C5 | C6 | 176.2° | 176.9° |
| O4 | C4 | C5 | N5 | 54.8° | 63.2° |
| O4 | C4 | C5 | H5 | 69.5° | 57.0° |
| H4 | C4 | O4 | HO4 | 59.1° | 60.2° |
| H4 | C4 | C5 | C6 | 56.1° | 63.0° |
| H4 | C4 | C5 | N5 | 65.3° | 56.9° |
| H4 | C4 | C5 | H5 | 170.4° | 177.1° |
| C6 | C5 | N5 | H5 | 124.3° | 120.2° |
| C6 | C5 | N5 | C10 | 118.6° | 155.3° |
| C6 | C5 | N5 | HN5 | 61.4° | 24.6° |
| C5 | C6 | O6 | C7 | 127.1° | 120.0° |
| C5 | C6 | O6 | H6 | 117.4° | 120.0° |
| C5 | C6 | C7 | H6 | 119.2° | 120.0° |
| C5 | C6 | C7 | O7 | 79.0° | 55.1° |
| C5 | C6 | C7 | C8 | 156.3° | 175.0° |
| C5 | C6 | C7 | H7 | 39.6° | 65.0° |
| C5 | N5 | C10 | HN5 | 180.0° | 180.0° |
| N5 | C5 | C6 | O6 | 177.9° | 177.5° |
| N5 | C5 | C6 | C7 | 55.3° | 62.5° |
| N5 | C5 | C6 | H6 | 64.0° | 57.5° |
| C5 | N5 | C10 | O10 | 8.0° | 0.0° |
| C5 | N5 | C10 | C11 | 173.6° | 180.0° |
| H5 | C5 | N5 | C10 | 5.8° | 35.1° |
| H5 | C5 | N5 | HN5 | 174.2° | 144.8° |
| H5 | C5 | C6 | O6 | 52.2° | 62.3° |
| H5 | C5 | C6 | C7 | 70.3° | 57.7° |
| H5 | C5 | C6 | H6 | 170.4° | 177.7° |
| N5 | C10 | O10 | C11 | 178.5° | 179.9° |
| N5 | C10 | C11 | H111 | 178.5° | 0.0° |
| N5 | C10 | C11 | H113 | 61.5° | 120.0° |
| N5 | C10 | C11 | H112 | 58.5° | 120.0° |
| HN5 | N5 | C10 | O10 | 172.0° | 179.9° |
| HN5 | N5 | C10 | C11 | 6.4° | 0.0° |
| O6 | C6 | C7 | H6 | 116.2° | 120.0° |
| O6 | C6 | C7 | O7 | 45.6° | 64.9° |
| O6 | C6 | C7 | C8 | 79.1° | 55.0° |
| O6 | C6 | C7 | H7 | 164.2° | 175.0° |
| C6 | C7 | O7 | C8 | 124.2° | 120.0° |
| C6 | C7 | O7 | H7 | 117.7° | 120.1° |
| C6 | C7 | C8 | H7 | 116.8° | 120.0° |
| C6 | C7 | O7 | HO7 | 180.0° | 59.9° |
| C6 | C7 | C8 | C9 | 170.4° | 180.0° |
| C6 | C7 | C8 | O8 | 68.2° | 60.0° |
| C6 | C7 | C8 | H8 | 50.9° | 60.0° |
| H6 | C6 | C7 | O7 | 161.8° | 175.0° |
| H6 | C6 | C7 | C8 | 37.0° | 65.0° |
| H6 | C6 | C7 | H7 | 79.6° | 55.0° |
| O7 | C7 | C8 | H7 | 119.1° | 120.0° |
| O7 | C7 | C8 | C9 | 46.2° | 60.0° |
| O7 | C7 | C8 | O8 | 167.6° | 180.0° |
| O7 | C7 | C8 | H8 | 73.3° | 60.0° |
| C8 | C7 | O7 | HO7 | 55.8° | 60.0° |
| C7 | C8 | C9 | O8 | 121.2° | 120.0° |
| C7 | C8 | C9 | H8 | 119.4° | 120.1° |
| C7 | C8 | O8 | H8 | 118.0° | 120.1° |
| C7 | C8 | O8 | HO8 | 180.0° | 60.0° |
| C7 | C8 | C9 | O9 | 63.1° | 175.0° |
| C7 | C8 | C9 | H92 | 177.2° | 55.0° |
| C7 | C8 | C9 | H91 | 56.7° | 65.0° |
| H7 | C7 | O7 | HO7 | 62.3° | 180.0° |
| H7 | C7 | C8 | C9 | 72.8° | 60.0° |
| H7 | C7 | C8 | O8 | 48.6° | 60.0° |
| H7 | C7 | C8 | H8 | 167.6° | 180.0° |
| C9 | C8 | O8 | H8 | 118.5° | 120.0° |
| C9 | C8 | O8 | HO8 | 56.4° | 60.0° |
| C8 | C9 | O9 | H92 | 119.8° | 120.0° |
| C8 | C9 | O9 | H91 | 119.7° | 120.0° |
| C8 | C9 | H92 | H91 | 120.7° | 120.0° |
| C8 | C9 | O9 | HO9 | 180.0° | 180.0° |
| O8 | C8 | C9 | O9 | 58.1° | 65.0° |
| O8 | C8 | C9 | H92 | 61.7° | 175.0° |
| O8 | C8 | C9 | H91 | 177.9° | 55.0° |
| H8 | C8 | O8 | HO8 | 62.1° | 180.0° |
| H8 | C8 | C9 | O9 | 177.5° | 55.0° |
| H8 | C8 | C9 | H92 | 57.8° | 65.0° |
| H8 | C8 | C9 | H91 | 62.7° | 175.0° |
| O9 | C9 | H92 | H91 | 120.8° | 120.0° |
| H92 | C9 | O9 | HO9 | 60.3° | 60.0° |
| H91 | C9 | O9 | HO9 | 60.2° | 60.1° |
| O10 | C10 | C11 | H111 | 0.0° | 180.0° |
| O10 | C10 | C11 | H113 | 120.0° | 59.9° |
| O10 | C10 | C11 | H112 | 120.0° | 60.0° |
| C10 | C11 | H111 | H113 | 120.0° | 120.0° |
| C10 | C11 | H111 | H112 | 120.0° | 119.9° |
| C10 | C11 | H113 | H112 | 120.0° | 120.0° |
| H111 | C11 | H113 | H112 | 120.0° | 120.0° |
