FSR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1A | C1 | doub | 1.21Å | 1.27Å | |
| O1B | C1 | sing | 1.34Å | 1.26Å | |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | O6 | sing | 1.43Å | 1.49Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| F1 | C3 | sing | 1.40Å | 1.36Å | |
| O6 | C6 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C9 | O9 | sing | 1.43Å | 1.33Å | |
| O8 | C8 | sing | 1.43Å | 1.34Å | |
| C6 | C7 | sing | 1.53Å | 1.45Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.46Å | |
| C7 | O7 | sing | 1.43Å | 1.41Å | |
| C4 | C5 | sing | 1.53Å | 1.50Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C5 | N5 | sing | 1.46Å | 1.47Å | |
| N5 | C10 | sing | 1.35Å | 1.46Å | |
| C10 | O10 | doub | 1.21Å | 1.24Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| O1B | HO1B | sing | 0.97Å | 0.95Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C2 | F2 | sing | 1.40Å | 27.24Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1A | C1 | O1B | 119.3° | 120.0° |
| O1A | C1 | C2 | 116.2° | 120.0° |
| O1B | C1 | C2 | 124.3° | 120.0° |
| C1 | O1B | HO1B | 109.5° | 117.0° |
| C1 | C2 | O6 | 94.6° | 109.5° |
| C1 | C2 | C3 | 113.8° | 109.5° |
| C1 | C2 | F2 | 107.9° | 109.5° |
| O6 | C2 | C3 | 103.1° | 109.4° |
| C2 | O6 | C6 | 115.3° | 114.1° |
| O6 | C2 | F2 | 69.2° | 109.5° |
| C2 | C3 | F1 | 107.3° | 109.5° |
| C2 | C3 | C4 | 113.5° | 109.2° |
| C2 | C3 | H32 | 107.4° | 109.5° |
| C3 | C2 | F2 | 34.9° | 109.5° |
| F1 | C3 | C4 | 111.9° | 109.6° |
| F1 | C3 | H32 | 109.4° | 109.6° |
| O6 | C6 | C7 | 93.7° | 109.5° |
| O6 | C6 | C5 | 109.2° | 109.4° |
| O6 | C6 | H6 | 111.6° | 109.5° |
| C3 | C4 | C5 | 113.8° | 109.0° |
| C3 | C4 | O4 | 111.3° | 109.5° |
| C4 | C3 | H32 | 107.2° | 109.5° |
| C3 | C4 | H4 | 108.6° | 109.6° |
| C8 | C9 | O9 | 104.0° | 109.4° |
| C9 | C8 | O8 | 112.4° | 109.5° |
| C9 | C8 | C7 | 109.2° | 109.5° |
| C9 | C8 | H8 | 104.5° | 109.5° |
| C8 | C9 | H92 | 110.8° | 109.5° |
| C8 | C9 | H91 | 110.8° | 109.5° |
| O9 | C9 | H92 | 110.8° | 109.5° |
| O9 | C9 | H91 | 110.8° | 109.5° |
| C9 | O9 | HO9 | 109.5° | 113.9° |
| O8 | C8 | C7 | 118.2° | 109.4° |
| O8 | C8 | H8 | 106.4° | 109.4° |
| C8 | O8 | HO8 | 109.5° | 114.0° |
| C7 | C6 | C5 | 119.7° | 109.5° |
| C6 | C7 | C8 | 119.7° | 109.5° |
| C6 | C7 | O7 | 120.0° | 109.5° |
| C7 | C6 | H6 | 111.4° | 109.5° |
| C6 | C7 | H7 | 95.9° | 109.5° |
| C6 | C5 | C4 | 110.1° | 109.2° |
| C6 | C5 | N5 | 111.7° | 109.6° |
| C5 | C6 | H6 | 110.2° | 109.5° |
| C6 | C5 | H5 | 108.3° | 109.6° |
| C8 | C7 | O7 | 117.2° | 109.5° |
| C8 | C7 | H7 | 95.9° | 109.5° |
| C7 | C8 | H8 | 105.0° | 109.5° |
| O7 | C7 | H7 | 96.1° | 109.4° |
| C7 | O7 | HO7 | 109.5° | 114.0° |
| C5 | C4 | O4 | 104.2° | 109.5° |
| C4 | C5 | N5 | 108.9° | 109.5° |
| C5 | C4 | H4 | 109.0° | 109.5° |
| C4 | C5 | H5 | 108.7° | 109.5° |
| O4 | C4 | H4 | 109.9° | 109.7° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C5 | N5 | C10 | 122.3° | 120.0° |
| N5 | C5 | H5 | 109.0° | 109.6° |
| C5 | N5 | HN5 | 118.9° | 120.0° |
| N5 | C10 | O10 | 121.4° | 120.0° |
| N5 | C10 | C11 | 119.1° | 120.0° |
| C10 | N5 | HN5 | 118.9° | 120.0° |
| O10 | C10 | C11 | 119.5° | 120.0° |
| C10 | C11 | H111 | 109.5° | 109.4° |
| C10 | C11 | H113 | 109.5° | 109.5° |
| C10 | C11 | H112 | 109.4° | 109.5° |
| H92 | C9 | H91 | 109.5° | 109.4° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H113 | C11 | H112 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1A | C1 | O1B | C2 | 175.1° | 180.0° |
| O1A | C1 | C2 | O6 | 53.4° | 16.3° |
| O1A | C1 | C2 | C3 | 160.0° | 136.2° |
| O1A | C1 | O1B | HO1B | 0.0° | 0.0° |
| O1A | C1 | C2 | F2 | 123.0° | 103.7° |
| O1B | C1 | C2 | O6 | 131.3° | 163.7° |
| O1B | C1 | C2 | C3 | 24.8° | 43.8° |
| O1B | C1 | C2 | F2 | 61.8° | 76.3° |
| C1 | C2 | O6 | C3 | 115.8° | 120.0° |
| C1 | C2 | O6 | F2 | 107.5° | 120.0° |
| C1 | C2 | C3 | F2 | 87.5° | 120.0° |
| C1 | C2 | C3 | F1 | 79.9° | 57.6° |
| C1 | C2 | O6 | C6 | 179.1° | 58.8° |
| C1 | C2 | C3 | C4 | 155.9° | 62.3° |
| C2 | C1 | O1B | HO1B | 175.1° | 180.0° |
| C1 | C2 | C3 | H32 | 37.6° | 177.7° |
| O6 | C2 | C3 | F2 | 13.7° | 120.0° |
| O6 | C2 | C3 | F1 | 178.9° | 177.6° |
| O6 | C2 | C3 | C4 | 54.8° | 57.7° |
| C2 | O6 | C6 | C7 | 171.1° | 178.8° |
| C2 | O6 | C6 | C5 | 65.7° | 61.2° |
| O6 | C2 | C3 | H32 | 63.5° | 62.3° |
| C2 | O6 | C6 | H6 | 56.3° | 58.8° |
| C2 | C3 | F1 | C4 | 125.1° | 119.7° |
| C2 | C3 | F1 | H32 | 116.2° | 120.1° |
| C3 | C2 | O6 | C6 | 65.1° | 61.2° |
| C2 | C3 | C4 | H32 | 118.4° | 119.9° |
| C2 | C3 | C4 | C5 | 51.3° | 57.0° |
| C2 | C3 | C4 | O4 | 168.7° | 176.8° |
| C2 | C3 | C4 | H4 | 70.2° | 62.8° |
| F1 | C3 | C4 | H32 | 120.0° | 120.2° |
| F1 | C3 | C4 | C5 | 172.9° | 176.9° |
| F1 | C3 | C4 | O4 | 69.7° | 63.3° |
| F1 | C3 | C4 | H4 | 51.4° | 57.0° |
| F1 | C3 | C2 | F2 | 167.4° | 62.5° |
| O6 | C6 | C7 | C5 | 114.5° | 119.9° |
| O6 | C6 | C7 | H6 | 115.0° | 120.0° |
| O6 | C6 | C5 | H6 | 122.9° | 120.0° |
| O6 | C6 | C7 | C8 | 125.4° | 60.0° |
| O6 | C6 | C7 | O7 | 75.3° | 180.0° |
| O6 | C6 | C5 | C4 | 52.2° | 57.6° |
| O6 | C6 | C5 | N5 | 173.3° | 177.5° |
| O6 | C6 | C7 | H7 | 25.2° | 60.0° |
| O6 | C6 | C5 | H5 | 66.5° | 62.3° |
| C6 | O6 | C2 | F2 | 73.5° | 178.8° |
| C3 | C4 | C5 | C6 | 46.8° | 57.0° |
| C3 | C4 | C5 | O4 | 121.4° | 119.8° |
| C3 | C4 | C5 | H4 | 121.3° | 119.9° |
| C3 | C4 | O4 | H4 | 120.3° | 120.3° |
| C3 | C4 | C5 | N5 | 169.6° | 176.9° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.1° |
| C3 | C4 | C5 | H5 | 71.7° | 62.9° |
| C4 | C3 | C2 | F2 | 68.5° | 177.6° |
| C8 | C9 | O9 | H92 | 119.1° | 120.0° |
| C8 | C9 | O9 | H91 | 119.1° | 120.0° |
| C9 | C8 | O8 | C7 | 128.6° | 120.0° |
| C9 | C8 | O8 | H8 | 113.7° | 120.1° |
| C9 | C8 | C7 | C6 | 158.5° | 180.0° |
| C9 | C8 | C7 | H8 | 111.6° | 120.1° |
| C9 | C8 | C7 | O7 | 41.7° | 60.0° |
| C9 | C8 | C7 | H7 | 58.2° | 59.9° |
| C8 | C9 | H92 | H91 | 122.5° | 120.0° |
| C8 | C9 | O9 | HO9 | 180.0° | 180.0° |
| C9 | C8 | O8 | HO8 | 180.0° | 60.0° |
| O9 | C9 | C8 | O8 | 102.8° | 65.0° |
| O9 | C9 | C8 | C7 | 124.0° | 175.0° |
| O9 | C9 | C8 | H8 | 12.1° | 55.0° |
| O9 | C9 | H92 | H91 | 122.5° | 120.0° |
| O8 | C8 | C7 | C6 | 28.4° | 60.0° |
| O8 | C8 | C7 | H8 | 118.4° | 119.9° |
| O8 | C8 | C7 | O7 | 171.8° | 180.0° |
| O8 | C8 | C7 | H7 | 71.9° | 60.1° |
| O8 | C8 | C9 | H92 | 16.4° | 55.0° |
| O8 | C8 | C9 | H91 | 138.1° | 175.0° |
| C7 | C6 | C5 | H6 | 131.0° | 120.0° |
| C6 | C7 | C8 | O7 | 159.8° | 120.0° |
| C6 | C7 | C8 | H7 | 100.3° | 120.1° |
| C6 | C7 | O7 | H7 | 100.5° | 120.0° |
| C7 | C6 | C5 | C4 | 158.3° | 177.6° |
| C7 | C6 | C5 | N5 | 80.6° | 62.5° |
| C6 | C7 | C8 | H8 | 90.0° | 59.9° |
| C6 | C7 | O7 | HO7 | 180.0° | 60.0° |
| C7 | C6 | C5 | H5 | 39.5° | 57.7° |
| C5 | C6 | C7 | C8 | 120.0° | 180.0° |
| C5 | C6 | C7 | O7 | 39.2° | 60.0° |
| C6 | C5 | C4 | N5 | 122.8° | 119.9° |
| C6 | C5 | C4 | H5 | 118.5° | 119.9° |
| C6 | C5 | C4 | O4 | 168.3° | 176.8° |
| C6 | C5 | N5 | H5 | 119.7° | 120.2° |
| C6 | C5 | N5 | C10 | 130.6° | 155.3° |
| C6 | C5 | C4 | H4 | 74.5° | 62.9° |
| C5 | C6 | C7 | H7 | 139.8° | 59.9° |
| C6 | C5 | N5 | HN5 | 49.4° | 24.6° |
| C8 | C7 | O7 | H7 | 99.8° | 120.0° |
| C8 | C7 | C6 | H6 | 10.5° | 60.0° |
| C7 | C8 | C9 | H92 | 116.9° | 65.0° |
| C7 | C8 | C9 | H91 | 4.9° | 55.0° |
| C7 | C8 | O8 | HO8 | 51.4° | 60.0° |
| C8 | C7 | O7 | HO7 | 20.3° | 60.0° |
| O7 | C7 | C6 | H6 | 169.7° | 60.0° |
| O7 | C7 | C8 | H8 | 69.8° | 60.1° |
| C5 | C4 | O4 | H4 | 116.6° | 120.2° |
| C4 | C5 | N5 | H5 | 118.5° | 120.1° |
| C4 | C5 | N5 | C10 | 107.5° | 85.0° |
| C5 | C4 | C3 | H32 | 67.1° | 62.9° |
| C5 | C4 | O4 | HO4 | 56.9° | 179.6° |
| C4 | C5 | C6 | H6 | 70.7° | 62.4° |
| C4 | C5 | N5 | HN5 | 72.4° | 95.0° |
| O4 | C4 | C5 | N5 | 68.9° | 63.3° |
| O4 | C4 | C3 | H32 | 50.3° | 56.9° |
| O4 | C4 | C5 | H5 | 49.8° | 56.9° |
| C5 | N5 | C10 | HN5 | 180.0° | 179.9° |
| C5 | N5 | C10 | O10 | 1.7° | 0.1° |
| C5 | N5 | C10 | C11 | 178.7° | 180.0° |
| N5 | C5 | C4 | H4 | 48.3° | 57.0° |
| N5 | C5 | C6 | H6 | 50.5° | 57.5° |
| N5 | C10 | O10 | C11 | 179.7° | 179.9° |
| C10 | N5 | C5 | H5 | 10.9° | 35.1° |
| N5 | C10 | C11 | H111 | 179.7° | 0.1° |
| N5 | C10 | C11 | H113 | 59.7° | 120.0° |
| N5 | C10 | C11 | H112 | 60.3° | 120.0° |
| O10 | C10 | N5 | HN5 | 178.3° | 180.0° |
| O10 | C10 | C11 | H111 | 0.0° | 180.0° |
| O10 | C10 | C11 | H113 | 120.0° | 60.0° |
| O10 | C10 | C11 | H112 | 120.0° | 59.9° |
| C11 | C10 | N5 | HN5 | 1.4° | 0.1° |
| C10 | C11 | H111 | H113 | 120.0° | 120.0° |
| C10 | C11 | H111 | H112 | 120.0° | 120.0° |
| C10 | C11 | H113 | H112 | 120.0° | 120.0° |
| H32 | C3 | C4 | H4 | 171.3° | 177.3° |
| H32 | C3 | C2 | F2 | 49.9° | 57.7° |
| H4 | C4 | O4 | HO4 | 59.7° | 60.2° |
| H4 | C4 | C5 | H5 | 167.0° | 177.2° |
| H6 | C6 | C7 | H7 | 89.7° | 179.9° |
| H6 | C6 | C5 | H5 | 170.6° | 177.8° |
| H7 | C7 | C8 | H8 | 169.8° | 180.0° |
| H7 | C7 | O7 | HO7 | 79.5° | 180.0° |
| H8 | C8 | C9 | H92 | 131.2° | 175.0° |
| H8 | C8 | C9 | H91 | 107.0° | 65.0° |
| H8 | C8 | O8 | HO8 | 66.3° | 180.0° |
| H92 | C9 | O9 | HO9 | 60.8° | 60.0° |
| H91 | C9 | O9 | HO9 | 60.9° | 60.0° |
| H5 | C5 | N5 | HN5 | 169.1° | 144.9° |
| H111 | C11 | H113 | H112 | 120.0° | 120.1° |
