0XY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C2 | sing | 1.43Å | 1.45Å | |
| O6 | C6 | sing | 1.43Å | 1.39Å | |
| C6 | C1 | sing | 1.53Å | 1.47Å | |
| O3 | C3 | sing | 1.43Å | 1.46Å | |
| C2 | C1 | sing | 1.53Å | 1.50Å | |
| C2 | C3 | sing | 1.53Å | 1.43Å | |
| C1 | F | sing | 1.40Å | 1.39Å | |
| C1 | O5 | sing | 1.43Å | 1.47Å | |
| C3 | C4 | sing | 1.53Å | 1.49Å | |
| O7 | C7 | doub | 1.21Å | 1.23Å | |
| C4 | C5 | sing | 1.53Å | 1.50Å | |
| C4 | N2 | sing | 1.46Å | 1.47Å | |
| O5 | C5 | sing | 1.43Å | 1.40Å | |
| C7 | N2 | sing | 1.35Å | 1.44Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | H13 | sing | 0.97Å | 0.95Å | |
| O6 | H14 | sing | 0.97Å | 0.95Å | |
| C5 | O1 | sing | 1.43Å | 72.28Å | |
| O1 | HO1 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C2 | C1 | 110.0° | 109.5° |
| O4 | C2 | C3 | 109.1° | 109.5° |
| O4 | C2 | H2 | 108.8° | 109.6° |
| C2 | O4 | H13 | 109.5° | 113.9° |
| O6 | C6 | C1 | 118.0° | 109.5° |
| O6 | C6 | H7 | 107.3° | 109.5° |
| O6 | C6 | H8 | 107.3° | 109.5° |
| C6 | O6 | H14 | 109.5° | 114.0° |
| C6 | C1 | C2 | 111.0° | 109.4° |
| C6 | C1 | F | 107.0° | 109.5° |
| C6 | C1 | O5 | 106.7° | 109.5° |
| C1 | C6 | H7 | 107.3° | 109.4° |
| C1 | C6 | H8 | 107.3° | 109.5° |
| O3 | C3 | C2 | 109.1° | 109.6° |
| O3 | C3 | C4 | 110.6° | 109.5° |
| O3 | C3 | H3 | 108.9° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C1 | C2 | C3 | 111.5° | 109.1° |
| C2 | C1 | F | 110.9° | 109.5° |
| C2 | C1 | O5 | 110.1° | 109.4° |
| C1 | C2 | H2 | 108.2° | 109.5° |
| C2 | C3 | C4 | 110.3° | 109.0° |
| C2 | C3 | H3 | 109.4° | 109.6° |
| C3 | C2 | H2 | 109.1° | 109.5° |
| F | C1 | O5 | 110.9° | 109.5° |
| C1 | O5 | C5 | 113.6° | 114.1° |
| C3 | C4 | C5 | 109.9° | 109.2° |
| C3 | C4 | N2 | 112.4° | 109.5° |
| C3 | C4 | H4 | 109.3° | 109.6° |
| C4 | C3 | H3 | 108.5° | 109.6° |
| O7 | C7 | N2 | 121.0° | 120.0° |
| O7 | C7 | C8 | 121.0° | 120.0° |
| C5 | C4 | N2 | 106.7° | 109.5° |
| C4 | C5 | O5 | 108.8° | 109.4° |
| C4 | C5 | H5 | 110.4° | 109.4° |
| C5 | C4 | H4 | 109.1° | 109.5° |
| C4 | C5 | O1 | 44.4° | 109.5° |
| C4 | N2 | C7 | 121.3° | 120.0° |
| C4 | N2 | H1 | 119.4° | 120.1° |
| N2 | C4 | H4 | 109.5° | 109.6° |
| O5 | C5 | H5 | 112.0° | 109.5° |
| O5 | C5 | O1 | 81.4° | 109.5° |
| N2 | C7 | C8 | 118.0° | 120.0° |
| C7 | N2 | H1 | 119.3° | 120.0° |
| C7 | C8 | H9 | 109.5° | 109.4° |
| C7 | C8 | H10 | 109.5° | 109.4° |
| C7 | C8 | H11 | 109.5° | 109.5° |
| H5 | C5 | O1 | 90.4° | 109.5° |
| H7 | C6 | H8 | 109.4° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.4° |
| H9 | C8 | H11 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| C5 | O1 | HO1 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C2 | C1 | C6 | 67.7° | 62.5° |
| O4 | C2 | C3 | O3 | 60.0° | 63.2° |
| O4 | C2 | C1 | C3 | 121.2° | 119.9° |
| O4 | C2 | C1 | H2 | 118.8° | 120.2° |
| O4 | C2 | C3 | H2 | 118.8° | 120.2° |
| O4 | C2 | C1 | F | 51.2° | 57.5° |
| O4 | C2 | C1 | O5 | 174.3° | 177.5° |
| O4 | C2 | C3 | C4 | 178.2° | 176.9° |
| O4 | C2 | C3 | H3 | 59.0° | 57.0° |
| O6 | C6 | C1 | H7 | 121.2° | 120.0° |
| O6 | C6 | C1 | H8 | 121.2° | 120.0° |
| O6 | C6 | C1 | C2 | 67.2° | 60.0° |
| O6 | C6 | C1 | F | 171.7° | 180.0° |
| O6 | C6 | C1 | O5 | 52.8° | 59.9° |
| O6 | C6 | H7 | H8 | 116.1° | 120.0° |
| C6 | C1 | C2 | F | 118.9° | 120.0° |
| C6 | C1 | C2 | O5 | 118.0° | 120.0° |
| C6 | C1 | C2 | C3 | 171.1° | 177.6° |
| C6 | C1 | F | O5 | 116.1° | 120.1° |
| C6 | C1 | O5 | C5 | 175.6° | 178.9° |
| C6 | C1 | C2 | H2 | 51.1° | 57.7° |
| C1 | C6 | H7 | H8 | 116.1° | 120.0° |
| C1 | C6 | O6 | H14 | 180.0° | 180.0° |
| O3 | C3 | C2 | C1 | 178.2° | 176.9° |
| O3 | C3 | C2 | C4 | 121.7° | 119.9° |
| O3 | C3 | C2 | H3 | 119.0° | 120.2° |
| O3 | C3 | C4 | H3 | 119.4° | 120.2° |
| O3 | C3 | C4 | C5 | 180.0° | 177.0° |
| O3 | C3 | C4 | N2 | 61.4° | 63.2° |
| O3 | C3 | C4 | H4 | 60.4° | 57.0° |
| O3 | C3 | C2 | H2 | 58.7° | 57.0° |
| C1 | C2 | C3 | H2 | 119.5° | 119.9° |
| C2 | C1 | F | O5 | 122.7° | 120.0° |
| C1 | C2 | C3 | C4 | 56.5° | 57.0° |
| C2 | C1 | O5 | C5 | 55.0° | 61.2° |
| C1 | C2 | C3 | H3 | 62.8° | 62.9° |
| C2 | C1 | C6 | H7 | 54.1° | 180.0° |
| C2 | C1 | C6 | H8 | 171.6° | 60.1° |
| C1 | C2 | O4 | H13 | 180.0° | 60.0° |
| C3 | C2 | C1 | F | 70.1° | 62.4° |
| C3 | C2 | C1 | O5 | 53.1° | 57.6° |
| C2 | C3 | C4 | H3 | 119.8° | 119.9° |
| C2 | C3 | C4 | C5 | 59.2° | 57.0° |
| C2 | C3 | C4 | N2 | 177.8° | 176.9° |
| C2 | C3 | C4 | H4 | 60.4° | 62.9° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.4° |
| C3 | C2 | O4 | H13 | 57.3° | 179.7° |
| F | C1 | O5 | C5 | 68.1° | 58.8° |
| F | C1 | C2 | H2 | 170.0° | 177.7° |
| F | C1 | C6 | H7 | 67.1° | 60.0° |
| F | C1 | C6 | H8 | 50.4° | 60.0° |
| C1 | O5 | C5 | C4 | 57.9° | 61.2° |
| C1 | O5 | C5 | H5 | 64.4° | 178.9° |
| O5 | C1 | C2 | H2 | 66.9° | 62.3° |
| O5 | C1 | C6 | H7 | 174.1° | 60.1° |
| O5 | C1 | C6 | H8 | 68.4° | 180.0° |
| C1 | O5 | C5 | O1 | 22.5° | 58.8° |
| C3 | C4 | C5 | N2 | 122.0° | 119.8° |
| C3 | C4 | C5 | H4 | 119.8° | 120.0° |
| C3 | C4 | N2 | H4 | 121.7° | 120.2° |
| C3 | C4 | C5 | O5 | 59.1° | 57.6° |
| C3 | C4 | N2 | C7 | 97.7° | 155.1° |
| C3 | C4 | N2 | H1 | 82.3° | 24.7° |
| C3 | C4 | C5 | H5 | 64.2° | 177.6° |
| C4 | C3 | C2 | H2 | 63.0° | 62.9° |
| C4 | C3 | O3 | HO3 | 58.5° | 179.9° |
| C3 | C4 | C5 | O1 | 4.0° | 62.3° |
| O7 | C7 | N2 | C4 | 1.1° | 0.2° |
| O7 | C7 | N2 | C8 | 178.7° | 180.0° |
| O7 | C7 | N2 | H1 | 178.9° | 180.0° |
| O7 | C7 | C8 | H9 | 0.0° | 119.9° |
| O7 | C7 | C8 | H10 | 120.0° | 0.0° |
| O7 | C7 | C8 | H11 | 120.0° | 120.0° |
| C5 | C4 | N2 | H4 | 117.9° | 120.2° |
| C4 | C5 | O5 | H5 | 122.3° | 119.9° |
| C4 | C5 | O5 | O1 | 35.4° | 120.0° |
| C5 | C4 | N2 | C7 | 141.9° | 85.3° |
| C5 | C4 | N2 | H1 | 38.1° | 95.0° |
| C4 | C5 | H5 | O1 | 40.5° | 120.0° |
| C5 | C4 | C3 | H3 | 60.6° | 62.9° |
| C4 | C5 | O1 | HO1 | 90.0° | 180.0° |
| N2 | C4 | C5 | O5 | 178.9° | 177.5° |
| C4 | N2 | C7 | H1 | 180.0° | 179.8° |
| C4 | N2 | C7 | C8 | 179.8° | 179.7° |
| N2 | C4 | C5 | H5 | 57.8° | 62.6° |
| N2 | C4 | C3 | H3 | 58.0° | 57.0° |
| N2 | C4 | C5 | O1 | 126.1° | 57.5° |
| O5 | C5 | H5 | O1 | 80.9° | 120.0° |
| O5 | C5 | C4 | H4 | 60.7° | 62.4° |
| O5 | C5 | O1 | HO1 | 90.0° | 60.1° |
| C7 | N2 | C4 | H4 | 24.0° | 34.9° |
| N2 | C7 | C8 | H9 | 178.7° | 60.1° |
| N2 | C7 | C8 | H10 | 58.7° | 180.0° |
| N2 | C7 | C8 | H11 | 61.3° | 60.0° |
| C8 | C7 | N2 | H1 | 0.3° | 0.1° |
| C7 | C8 | H9 | H10 | 120.0° | 119.9° |
| C7 | C8 | H9 | H11 | 120.0° | 120.0° |
| C7 | C8 | H10 | H11 | 120.0° | 120.0° |
| H1 | N2 | C4 | H4 | 156.0° | 144.9° |
| H5 | C5 | C4 | H4 | 176.0° | 57.6° |
| H5 | C5 | O1 | HO1 | 90.0° | 60.0° |
| H4 | C4 | C3 | H3 | 179.8° | 177.2° |
| H4 | C4 | C5 | O1 | 115.8° | 177.7° |
| H3 | C3 | C2 | H2 | 177.7° | 177.2° |
| H3 | C3 | O3 | HO3 | 60.7° | 59.9° |
| H2 | C2 | O4 | H13 | 61.6° | 60.2° |
| H7 | C6 | O6 | H14 | 58.8° | 60.0° |
| H8 | C6 | O6 | H14 | 58.8° | 60.0° |
| H9 | C8 | H10 | H11 | 120.0° | 120.1° |
