EEQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F23 | C8 | sing | 1.40Å | 1.14Å | |
| C8 | C7 | sing | 1.51Å | 1.50Å | |
| C7 | N2 | sing | 1.35Å | 1.33Å | |
| C7 | O7 | doub | 1.21Å | 1.22Å | |
| N2 | C2 | sing | 1.47Å | 1.44Å | |
| O3 | C3 | sing | 1.43Å | 1.38Å | |
| C3 | C2 | sing | 1.53Å | 1.46Å | |
| C3 | C4 | sing | 1.53Å | 1.48Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | O5 | sing | 1.43Å | 1.42Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | O4 | sing | 1.43Å | 1.42Å | |
| C5 | O5 | sing | 1.43Å | 1.38Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | O6 | sing | 1.43Å | 1.42Å | |
| C1 | O1 | sing | 1.43Å | 1.44Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | 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) |
| F23 | C8 | C7 | 107.9° | 109.4° |
| F23 | C8 | H81 | 109.9° | 109.4° |
| F23 | C8 | H82 | 109.9° | 109.5° |
| C8 | C7 | N2 | 113.4° | 120.0° |
| C8 | C7 | O7 | 120.7° | 120.0° |
| C7 | C8 | H81 | 109.9° | 109.5° |
| C7 | C8 | H82 | 109.8° | 109.5° |
| N2 | C7 | O7 | 125.9° | 120.0° |
| C7 | N2 | C2 | 123.1° | 120.0° |
| C7 | N2 | HN2 | 118.5° | 120.0° |
| N2 | C2 | C3 | 108.2° | 109.5° |
| N2 | C2 | C1 | 111.6° | 109.5° |
| C2 | N2 | HN2 | 118.5° | 120.0° |
| N2 | C2 | H2 | 110.2° | 109.5° |
| O3 | C3 | C2 | 108.9° | 109.5° |
| O3 | C3 | C4 | 111.0° | 109.6° |
| O3 | C3 | H3 | 111.2° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C2 | C3 | C4 | 105.9° | 109.1° |
| C3 | C2 | C1 | 107.6° | 109.1° |
| C3 | C2 | H2 | 110.0° | 109.6° |
| C2 | C3 | H3 | 110.0° | 109.6° |
| C3 | C4 | C5 | 107.8° | 109.1° |
| C3 | C4 | O4 | 108.6° | 109.5° |
| C3 | C4 | H4 | 109.2° | 109.6° |
| C4 | C3 | H3 | 109.8° | 109.5° |
| C2 | C1 | O5 | 104.9° | 109.4° |
| C2 | C1 | O1 | 111.2° | 109.5° |
| C1 | C2 | H2 | 109.2° | 109.5° |
| C2 | C1 | H1 | 104.5° | 109.5° |
| C1 | O5 | C5 | 103.5° | 114.1° |
| O5 | C1 | O1 | 123.6° | 109.5° |
| O5 | C1 | H1 | 105.6° | 109.5° |
| C5 | C4 | O4 | 112.6° | 109.5° |
| C4 | C5 | O5 | 109.5° | 109.4° |
| C4 | C5 | C6 | 110.2° | 109.4° |
| C4 | C5 | H5 | 107.2° | 109.5° |
| C5 | C4 | H4 | 108.6° | 109.5° |
| O4 | C4 | H4 | 110.0° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| O5 | C5 | C6 | 113.6° | 109.5° |
| O5 | C5 | H5 | 109.0° | 109.5° |
| C5 | C6 | O6 | 112.6° | 109.5° |
| C6 | C5 | H5 | 107.1° | 109.5° |
| C5 | C6 | H61 | 108.7° | 109.5° |
| C5 | C6 | H62 | 108.7° | 109.5° |
| O6 | C6 | H61 | 108.7° | 109.5° |
| O6 | C6 | H62 | 108.7° | 109.4° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| O1 | C1 | H1 | 105.4° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| H81 | C8 | H82 | 109.5° | 109.5° |
| H61 | C6 | H62 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F23 | C8 | C7 | H81 | 119.8° | 119.9° |
| F23 | C8 | C7 | H82 | 119.8° | 120.0° |
| F23 | C8 | C7 | N2 | 119.5° | 180.0° |
| F23 | C8 | C7 | O7 | 60.9° | 0.0° |
| F23 | C8 | H81 | H82 | 120.8° | 120.0° |
| C8 | C7 | N2 | O7 | 179.6° | 180.0° |
| C8 | C7 | N2 | C2 | 178.1° | 180.0° |
| C7 | C8 | H81 | H82 | 120.7° | 120.1° |
| C8 | C7 | N2 | HN2 | 1.9° | 0.0° |
| C7 | N2 | C2 | HN2 | 180.0° | 180.0° |
| C7 | N2 | C2 | C3 | 143.4° | 155.3° |
| C7 | N2 | C2 | C1 | 98.4° | 85.0° |
| N2 | C7 | C8 | H81 | 0.3° | 60.0° |
| N2 | C7 | C8 | H82 | 120.8° | 60.0° |
| C7 | N2 | C2 | H2 | 23.1° | 35.1° |
| O7 | C7 | N2 | C2 | 2.2° | 0.0° |
| O7 | C7 | C8 | H81 | 179.4° | 119.9° |
| O7 | C7 | C8 | H82 | 58.9° | 120.0° |
| O7 | C7 | N2 | HN2 | 177.8° | 180.0° |
| N2 | C2 | C3 | O3 | 58.0° | 63.2° |
| N2 | C2 | C3 | C1 | 120.8° | 119.9° |
| N2 | C2 | C3 | H2 | 120.4° | 120.2° |
| N2 | C2 | C3 | C4 | 177.4° | 176.9° |
| N2 | C2 | C1 | H2 | 122.1° | 120.1° |
| N2 | C2 | C1 | O5 | 170.9° | 177.5° |
| N2 | C2 | C1 | O1 | 53.2° | 57.5° |
| N2 | C2 | C1 | H1 | 60.1° | 62.5° |
| N2 | C2 | C3 | H3 | 64.0° | 57.0° |
| O3 | C3 | C2 | C4 | 119.4° | 119.9° |
| O3 | C3 | C2 | H3 | 122.0° | 120.2° |
| O3 | C3 | C4 | H3 | 123.3° | 120.2° |
| O3 | C3 | C2 | C1 | 178.8° | 176.9° |
| O3 | C3 | C4 | C5 | 175.3° | 176.8° |
| O3 | C3 | C4 | O4 | 53.0° | 57.0° |
| O3 | C3 | C2 | H2 | 62.4° | 57.0° |
| O3 | C3 | C4 | H4 | 66.9° | 63.2° |
| C2 | C3 | C4 | H3 | 118.7° | 119.9° |
| C3 | C2 | C1 | H2 | 119.3° | 120.0° |
| C3 | C2 | C1 | O5 | 70.5° | 57.6° |
| C2 | C3 | C4 | C5 | 57.2° | 57.0° |
| C2 | C3 | C4 | O4 | 65.0° | 62.9° |
| C3 | C2 | C1 | O1 | 65.4° | 62.4° |
| C3 | C2 | N2 | HN2 | 36.6° | 24.6° |
| C3 | C2 | C1 | H1 | 178.6° | 177.6° |
| C2 | C3 | C4 | H4 | 175.1° | 176.9° |
| C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 61.8° | 57.0° |
| C3 | C4 | C5 | O4 | 119.8° | 119.9° |
| C3 | C4 | C5 | H4 | 118.2° | 120.0° |
| C3 | C4 | O4 | H4 | 119.5° | 120.3° |
| C3 | C4 | C5 | O5 | 64.2° | 57.6° |
| C3 | C4 | C5 | C6 | 170.1° | 177.6° |
| C4 | C3 | C2 | H2 | 57.0° | 62.9° |
| C3 | C4 | C5 | H5 | 53.9° | 62.4° |
| C3 | C4 | O4 | HO4 | 180.0° | 179.6° |
| C4 | C3 | O3 | HO3 | 63.8° | 60.4° |
| C2 | C1 | O5 | O1 | 128.9° | 120.0° |
| C2 | C1 | O5 | H1 | 110.1° | 120.0° |
| C2 | C1 | O5 | C5 | 72.6° | 61.2° |
| C2 | C1 | O1 | H1 | 112.7° | 120.0° |
| C1 | C2 | N2 | HN2 | 81.6° | 95.0° |
| C1 | C2 | C3 | H3 | 56.8° | 62.9° |
| C2 | C1 | O1 | HO1 | 180.0° | 179.9° |
| C1 | O5 | C5 | C4 | 70.8° | 61.1° |
| C1 | O5 | C5 | C6 | 165.5° | 178.9° |
| O5 | C1 | O1 | H1 | 121.1° | 120.0° |
| O5 | C1 | C2 | H2 | 48.8° | 62.3° |
| C1 | O5 | C5 | H5 | 46.1° | 58.9° |
| O5 | C1 | O1 | HO1 | 53.8° | 60.1° |
| C5 | C4 | O4 | H4 | 121.3° | 120.1° |
| C4 | C5 | O5 | C6 | 123.7° | 120.0° |
| C4 | C5 | O5 | H5 | 117.0° | 120.0° |
| C4 | C5 | C6 | H5 | 116.3° | 120.0° |
| C4 | C5 | C6 | O6 | 177.4° | 175.1° |
| C4 | C5 | C6 | H61 | 62.1° | 55.0° |
| C4 | C5 | C6 | H62 | 56.9° | 65.0° |
| C5 | C4 | O4 | HO4 | 60.7° | 60.0° |
| C5 | C4 | C3 | H3 | 61.5° | 62.9° |
| O4 | C4 | C5 | O5 | 55.6° | 62.3° |
| O4 | C4 | C5 | C6 | 70.1° | 57.7° |
| O4 | C4 | C5 | H5 | 173.7° | 177.7° |
| O4 | C4 | C3 | H3 | 176.3° | 177.2° |
| O5 | C5 | C6 | H5 | 120.4° | 120.1° |
| O5 | C5 | C6 | O6 | 54.1° | 65.0° |
| C5 | O5 | C1 | O1 | 56.3° | 58.8° |
| C5 | O5 | C1 | H1 | 177.3° | 178.8° |
| O5 | C5 | C6 | H61 | 174.6° | 175.0° |
| O5 | C5 | C6 | H62 | 66.4° | 55.0° |
| O5 | C5 | C4 | H4 | 177.6° | 177.6° |
| C5 | C6 | O6 | H61 | 120.5° | 120.1° |
| C5 | C6 | O6 | H62 | 120.4° | 120.0° |
| C5 | C6 | H61 | H62 | 118.6° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| C6 | C5 | C4 | H4 | 51.9° | 62.4° |
| O6 | C6 | C5 | H5 | 66.3° | 55.1° |
| O6 | C6 | H61 | H62 | 118.6° | 120.0° |
| O1 | C1 | C2 | H2 | 175.3° | 177.7° |
| HN2 | N2 | C2 | H2 | 156.9° | 144.9° |
| H2 | C2 | C1 | H1 | 62.1° | 57.7° |
| H2 | C2 | C3 | H3 | 175.6° | 177.2° |
| H1 | C1 | O1 | HO1 | 67.3° | 59.9° |
| H5 | C5 | C6 | H61 | 54.1° | 65.0° |
| H5 | C5 | C6 | H62 | 173.2° | 175.0° |
| H5 | C5 | C4 | H4 | 64.3° | 57.6° |
| H61 | C6 | O6 | HO6 | 59.5° | 59.9° |
| H62 | C6 | O6 | HO6 | 59.6° | 60.0° |
| H4 | C4 | O4 | HO4 | 60.5° | 60.1° |
| H4 | C4 | C3 | H3 | 56.4° | 57.0° |
| H3 | C3 | O3 | HO3 | 58.7° | 59.8° |
