A1BA2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | C1 | sing | 1.43Å | 1.41Å | |
| C1 | C2 | sing | 1.52Å | 1.45Å | |
| C1 | C6 | sing | 1.53Å | 1.49Å | |
| C2 | O8 | doub | 1.21Å | 1.23Å | |
| C2 | C3 | sing | 1.51Å | 1.46Å | |
| C6 | C5 | sing | 1.50Å | 1.32Å | |
| C3 | C4 | sing | 1.50Å | 1.38Å | |
| C5 | C4 | doub | 1.29Å | 1.37Å | |
| C5 | CL10 | sing | 1.74Å | 1.73Å | |
| C4 | CL9 | sing | 1.74Å | 1.73Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| O7 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | C1 | C2 | 104.0° | 109.8° |
| O7 | C1 | C6 | 112.2° | 109.8° |
| O7 | C1 | H1 | 110.3° | 109.9° |
| C1 | O7 | H6 | 109.5° | 114.0° |
| C2 | C1 | C6 | 111.4° | 107.8° |
| C1 | C2 | O8 | 122.3° | 121.7° |
| C1 | C2 | C3 | 114.5° | 116.8° |
| C2 | C1 | H1 | 109.7° | 109.8° |
| C1 | C6 | C5 | 117.2° | 110.8° |
| C6 | C1 | H1 | 109.2° | 109.8° |
| C1 | C6 | H4 | 107.5° | 109.2° |
| C1 | C6 | H5 | 107.5° | 109.2° |
| O8 | C2 | C3 | 123.2° | 121.5° |
| C2 | C3 | C4 | 118.0° | 108.8° |
| C2 | C3 | H2 | 107.3° | 109.6° |
| C2 | C3 | H3 | 107.3° | 109.5° |
| C6 | C5 | C4 | 121.6° | 125.7° |
| C6 | C5 | CL10 | 123.5° | 117.1° |
| C5 | C6 | H4 | 107.5° | 109.2° |
| C5 | C6 | H5 | 107.5° | 109.2° |
| C3 | C4 | C5 | 121.2° | 124.2° |
| C3 | C4 | CL9 | 121.7° | 117.9° |
| C4 | C3 | H2 | 107.3° | 109.6° |
| C4 | C3 | H3 | 107.3° | 109.6° |
| C4 | C5 | CL10 | 114.9° | 117.1° |
| C5 | C4 | CL9 | 117.0° | 117.9° |
| H2 | C3 | H3 | 109.5° | 109.7° |
| H4 | C6 | H5 | 109.4° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C1 | C2 | C6 | 121.0° | 119.6° |
| O7 | C1 | C2 | H1 | 118.0° | 120.9° |
| O7 | C1 | C6 | H1 | 122.6° | 120.9° |
| O7 | C1 | C2 | O8 | 11.9° | 120.5° |
| O7 | C1 | C2 | C3 | 164.6° | 59.6° |
| O7 | C1 | C6 | C5 | 158.4° | 74.3° |
| O7 | C1 | C6 | H4 | 37.3° | 46.0° |
| O7 | C1 | C6 | H5 | 80.4° | 165.4° |
| C2 | C1 | C6 | H1 | 121.3° | 119.5° |
| C1 | C2 | O8 | C3 | 176.1° | 179.9° |
| C2 | C1 | C6 | C5 | 42.3° | 45.3° |
| C1 | C2 | C3 | C4 | 21.6° | 41.0° |
| C1 | C2 | C3 | H2 | 99.6° | 160.9° |
| C1 | C2 | C3 | H3 | 142.9° | 78.8° |
| C2 | C1 | C6 | H4 | 78.8° | 165.6° |
| C2 | C1 | C6 | H5 | 163.4° | 75.0° |
| C2 | C1 | O7 | H6 | 5.3° | 60.0° |
| C6 | C1 | C2 | O8 | 132.9° | 120.0° |
| C6 | C1 | C2 | C3 | 43.6° | 60.0° |
| C1 | C6 | C5 | H4 | 121.1° | 120.3° |
| C1 | C6 | C5 | H5 | 121.1° | 120.3° |
| C1 | C6 | C5 | C4 | 16.6° | 19.8° |
| C1 | C6 | C5 | CL10 | 164.2° | 160.3° |
| C1 | C6 | H4 | H5 | 116.5° | 119.4° |
| C6 | C1 | O7 | H6 | 125.9° | 178.3° |
| O8 | C2 | C3 | C4 | 154.8° | 138.9° |
| O8 | C2 | C1 | H1 | 106.1° | 0.4° |
| O8 | C2 | C3 | H2 | 84.0° | 19.1° |
| O8 | C2 | C3 | H3 | 33.6° | 101.3° |
| C2 | C3 | C4 | H2 | 121.2° | 119.8° |
| C2 | C3 | C4 | H3 | 121.2° | 119.7° |
| C2 | C3 | C4 | C5 | 5.5° | 10.4° |
| C2 | C3 | C4 | CL9 | 177.2° | 169.6° |
| C3 | C2 | C1 | H1 | 77.4° | 179.5° |
| C2 | C3 | H2 | H3 | 116.1° | 120.3° |
| C6 | C5 | C4 | C3 | 8.3° | 1.0° |
| C6 | C5 | C4 | CL10 | 179.2° | 180.0° |
| C6 | C5 | C4 | CL9 | 174.4° | 178.9° |
| C5 | C6 | C1 | H1 | 79.0° | 164.8° |
| C5 | C6 | H4 | H5 | 116.5° | 119.3° |
| C3 | C4 | C5 | CL9 | 177.4° | 180.0° |
| C3 | C4 | C5 | CL10 | 170.9° | 179.0° |
| C4 | C3 | H2 | H3 | 116.1° | 120.4° |
| C5 | C4 | C3 | H2 | 126.8° | 130.2° |
| C5 | C4 | C3 | H3 | 115.7° | 109.3° |
| C4 | C5 | C6 | H4 | 104.5° | 140.1° |
| C4 | C5 | C6 | H5 | 137.8° | 100.6° |
| CL10 | C5 | C4 | CL9 | 6.5° | 1.0° |
| CL10 | C5 | C6 | H4 | 74.7° | 39.9° |
| CL10 | C5 | C6 | H5 | 43.1° | 79.4° |
| CL9 | C4 | C3 | H2 | 56.0° | 49.8° |
| CL9 | C4 | C3 | H3 | 61.6° | 70.7° |
| H1 | C1 | C6 | H4 | 159.9° | 74.9° |
| H1 | C1 | C6 | H5 | 42.1° | 44.5° |
| H1 | C1 | O7 | H6 | 112.2° | 60.8° |
