SIZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C8 | sing | 1.40Å | 1.24Å | |
| C8 | F1 | sing | 1.40Å | 1.46Å | |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | O7 | doub | 1.21Å | 1.23Å | |
| C7 | N2 | sing | 1.35Å | 1.38Å | |
| N2 | C2 | sing | 1.46Å | 1.49Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | C1 | sing | 1.53Å | 1.57Å | |
| C3 | O3 | sing | 1.43Å | 1.47Å | |
| C3 | C4 | sing | 1.53Å | 1.59Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | O5 | sing | 1.43Å | 1.47Å | |
| C6 | O6 | sing | 1.43Å | 1.46Å | |
| O5 | C1 | sing | 1.43Å | 1.40Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C8 | F1 | 110.1° | 109.4° |
| F2 | C8 | C7 | 107.4° | 109.5° |
| F2 | C8 | H81 | 112.0° | 109.5° |
| F1 | C8 | C7 | 110.7° | 109.5° |
| F1 | C8 | H81 | 108.6° | 109.4° |
| C8 | C7 | O7 | 117.4° | 120.0° |
| C8 | C7 | N2 | 117.9° | 120.0° |
| C7 | C8 | H81 | 107.9° | 109.5° |
| O7 | C7 | N2 | 124.7° | 120.0° |
| C7 | N2 | C2 | 120.8° | 120.0° |
| C7 | N2 | HN2 | 119.6° | 120.0° |
| N2 | C2 | C3 | 109.9° | 109.5° |
| N2 | C2 | C1 | 110.2° | 109.5° |
| C2 | N2 | HN2 | 119.6° | 120.0° |
| N2 | C2 | H2 | 109.3° | 109.5° |
| C3 | C2 | C1 | 110.9° | 109.2° |
| C2 | C3 | O3 | 112.3° | 109.6° |
| C2 | C3 | C4 | 108.2° | 109.0° |
| C3 | C2 | H2 | 108.4° | 109.6° |
| C2 | C3 | H3 | 107.5° | 109.5° |
| C2 | C1 | O5 | 112.8° | 109.4° |
| C2 | C1 | O1 | 110.6° | 109.5° |
| C1 | C2 | H2 | 108.2° | 109.6° |
| C2 | C1 | H1 | 108.7° | 109.5° |
| O3 | C3 | C4 | 113.0° | 109.5° |
| O3 | C3 | H3 | 108.5° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C3 | C4 | O4 | 109.3° | 109.5° |
| C3 | C4 | C5 | 109.8° | 109.2° |
| C4 | C3 | H3 | 107.1° | 109.6° |
| C3 | C4 | H4 | 108.9° | 109.5° |
| O4 | C4 | C5 | 107.8° | 109.6° |
| O4 | C4 | H4 | 111.0° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C5 | C6 | 113.3° | 109.5° |
| C4 | C5 | O5 | 106.9° | 109.4° |
| C5 | C4 | H4 | 110.0° | 109.5° |
| C4 | C5 | H5 | 109.3° | 109.5° |
| C6 | C5 | O5 | 108.7° | 109.4° |
| C5 | C6 | O6 | 104.0° | 109.5° |
| C6 | C5 | H5 | 108.9° | 109.5° |
| C5 | C6 | H61 | 110.8° | 109.5° |
| C5 | C6 | H62 | 110.8° | 109.5° |
| C5 | O5 | C1 | 108.2° | 114.1° |
| O5 | C5 | H5 | 109.7° | 109.5° |
| O6 | C6 | H61 | 110.8° | 109.5° |
| O6 | C6 | H62 | 110.8° | 109.4° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| O5 | C1 | O1 | 103.1° | 109.5° |
| O5 | C1 | H1 | 111.1° | 109.5° |
| O1 | C1 | H1 | 110.5° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| H61 | C6 | H62 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C8 | F1 | C7 | 118.7° | 120.0° |
| F2 | C8 | F1 | H81 | 123.0° | 120.0° |
| F2 | C8 | C7 | H81 | 121.0° | 120.0° |
| F2 | C8 | C7 | O7 | 68.0° | 125.0° |
| F2 | C8 | C7 | N2 | 113.2° | 55.0° |
| F1 | C8 | C7 | H81 | 118.7° | 120.0° |
| F1 | C8 | C7 | O7 | 171.7° | 5.0° |
| F1 | C8 | C7 | N2 | 7.1° | 175.0° |
| C8 | C7 | O7 | N2 | 178.8° | 180.0° |
| C8 | C7 | N2 | C2 | 177.6° | 180.0° |
| C8 | C7 | N2 | HN2 | 2.4° | 0.0° |
| O7 | C7 | N2 | C2 | 1.2° | 0.0° |
| O7 | C7 | C8 | H81 | 53.0° | 115.0° |
| O7 | C7 | N2 | HN2 | 178.8° | 180.0° |
| C7 | N2 | C2 | HN2 | 180.0° | 180.0° |
| C7 | N2 | C2 | C3 | 76.2° | 155.0° |
| C7 | N2 | C2 | C1 | 46.2° | 85.3° |
| N2 | C7 | C8 | H81 | 125.9° | 65.0° |
| C7 | N2 | C2 | H2 | 165.0° | 34.9° |
| N2 | C2 | C3 | C1 | 122.0° | 119.9° |
| N2 | C2 | C3 | H2 | 119.4° | 120.1° |
| N2 | C2 | C1 | H2 | 119.4° | 120.1° |
| N2 | C2 | C3 | O3 | 67.4° | 63.2° |
| N2 | C2 | C3 | C4 | 167.3° | 176.9° |
| N2 | C2 | C1 | O5 | 174.8° | 177.6° |
| N2 | C2 | C1 | O1 | 70.3° | 62.5° |
| N2 | C2 | C3 | H3 | 51.9° | 56.9° |
| N2 | C2 | C1 | H1 | 51.2° | 57.5° |
| C3 | C2 | C1 | H2 | 118.7° | 120.0° |
| C2 | C3 | O3 | C4 | 122.7° | 119.6° |
| C2 | C3 | O3 | H3 | 118.7° | 120.2° |
| C2 | C3 | C4 | H3 | 115.6° | 119.9° |
| C2 | C3 | C4 | O4 | 64.1° | 63.0° |
| C2 | C3 | C4 | C5 | 54.0° | 57.0° |
| C3 | C2 | C1 | O5 | 53.0° | 57.6° |
| C3 | C2 | C1 | O1 | 167.8° | 177.6° |
| C3 | C2 | N2 | HN2 | 103.8° | 25.0° |
| C3 | C2 | C1 | H1 | 70.6° | 62.4° |
| C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4 | 174.5° | 177.0° |
| C1 | C2 | C3 | O3 | 170.6° | 176.9° |
| C1 | C2 | C3 | C4 | 45.3° | 57.0° |
| C2 | C1 | O5 | C5 | 64.6° | 61.2° |
| C2 | C1 | O5 | O1 | 119.3° | 120.0° |
| C2 | C1 | O5 | H1 | 122.3° | 120.0° |
| C2 | C1 | O1 | H1 | 120.4° | 120.0° |
| C1 | C2 | N2 | HN2 | 133.7° | 94.7° |
| C1 | C2 | C3 | H3 | 70.1° | 63.0° |
| C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
| O3 | C3 | C4 | H3 | 119.5° | 120.2° |
| O3 | C3 | C4 | O4 | 60.9° | 56.9° |
| O3 | C3 | C4 | C5 | 178.9° | 176.9° |
| O3 | C3 | C2 | H2 | 52.0° | 56.9° |
| O3 | C3 | C4 | H4 | 60.6° | 63.1° |
| C3 | C4 | O4 | C5 | 119.3° | 119.7° |
| C3 | C4 | O4 | H4 | 120.2° | 120.1° |
| C3 | C4 | C5 | H4 | 119.8° | 120.0° |
| C3 | C4 | C5 | C6 | 174.1° | 177.6° |
| C3 | C4 | C5 | O5 | 66.1° | 57.6° |
| C4 | C3 | C2 | H2 | 73.3° | 63.0° |
| C4 | C3 | O3 | HO3 | 57.4° | 60.4° |
| C3 | C4 | O4 | HO4 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 52.6° | 62.3° |
| O4 | C4 | C5 | H4 | 121.2° | 120.1° |
| O4 | C4 | C5 | C6 | 66.9° | 57.6° |
| O4 | C4 | C5 | O5 | 52.9° | 62.3° |
| O4 | C4 | C3 | H3 | 179.7° | 177.1° |
| O4 | C4 | C5 | H5 | 171.6° | 177.8° |
| C4 | C5 | C6 | O5 | 118.7° | 119.9° |
| C4 | C5 | C6 | H5 | 121.7° | 120.1° |
| C4 | C5 | O5 | H5 | 118.4° | 120.0° |
| C4 | C5 | C6 | O6 | 168.1° | 175.0° |
| C4 | C5 | O5 | C1 | 71.2° | 61.2° |
| C5 | C4 | C3 | H3 | 61.6° | 62.9° |
| C5 | C4 | O4 | HO4 | 60.7° | 60.2° |
| C4 | C5 | C6 | H61 | 49.0° | 55.0° |
| C4 | C5 | C6 | H62 | 72.7° | 65.0° |
| C6 | C5 | O5 | H5 | 119.0° | 120.0° |
| C5 | C6 | O6 | H61 | 119.1° | 120.0° |
| C5 | C6 | O6 | H62 | 119.1° | 120.0° |
| C6 | C5 | O5 | C1 | 166.1° | 178.8° |
| C6 | C5 | C4 | H4 | 54.3° | 62.5° |
| C5 | C6 | H61 | H62 | 122.5° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| O5 | C5 | C6 | O6 | 73.1° | 65.0° |
| C5 | O5 | C1 | O1 | 176.1° | 178.9° |
| C5 | O5 | C1 | H1 | 57.7° | 58.9° |
| O5 | C5 | C4 | H4 | 174.1° | 177.6° |
| O5 | C5 | C6 | H61 | 167.8° | 174.9° |
| O5 | C5 | C6 | H62 | 46.0° | 54.9° |
| O6 | C6 | C5 | H5 | 46.4° | 54.9° |
| O6 | C6 | H61 | H62 | 122.5° | 120.0° |
| O5 | C1 | O1 | H1 | 118.8° | 120.0° |
| O5 | C1 | C2 | H2 | 65.8° | 62.4° |
| C1 | O5 | C5 | H5 | 47.2° | 58.8° |
| O5 | C1 | O1 | HO1 | 59.2° | 60.1° |
| O1 | C1 | C2 | H2 | 49.1° | 57.6° |
| HN2 | N2 | C2 | H2 | 15.0° | 145.2° |
| H2 | C2 | C3 | H3 | 171.3° | 177.0° |
| H2 | C2 | C1 | H1 | 170.6° | 177.6° |
| H3 | C3 | O3 | HO3 | 61.3° | 59.9° |
| H3 | C3 | C4 | H4 | 58.9° | 57.1° |
| H1 | C1 | O1 | HO1 | 59.6° | 60.0° |
| H4 | C4 | O4 | HO4 | 59.8° | 59.9° |
| H4 | C4 | C5 | H5 | 67.2° | 57.7° |
| H5 | C5 | C6 | H61 | 72.7° | 65.1° |
| H5 | C5 | C6 | H62 | 165.5° | 174.9° |
| H61 | C6 | O6 | HO6 | 60.9° | 60.0° |
| H62 | C6 | O6 | HO6 | 60.9° | 60.0° |
