EKU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C12 | sing | 1.36Å | 1.40Å | |
| O5 | C4 | doub | 1.22Å | 1.40Å | |
| O1 | C2 | sing | 1.36Å | 1.39Å | |
| C12 | C11 | doub | 1.38Å | 1.36Å | Aromatic |
| C12 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.47Å | |
| C4 | C3 | sing | 1.47Å | 1.50Å | |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.33Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.43Å | Aromatic |
| C3 | C7 | sing | 1.41Å | 1.39Å | Aromatic |
| C1 | C | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.36Å | Aromatic |
| C6 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | O2 | sing | 1.35Å | 1.41Å | |
| C7 | O2 | sing | 1.35Å | 1.40Å | |
| C7 | C8 | doub | 1.39Å | 1.36Å | Aromatic |
| C9 | O3 | sing | 1.36Å | 1.41Å | |
| C | C8 | sing | 1.39Å | 1.37Å | Aromatic |
| C | O | sing | 1.36Å | 1.40Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| O | H | sing | 0.97Å | 0.95Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å | |
| O3 | H4 | sing | 0.97Å | 0.95Å | |
| O4 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C12 | C11 | 117.7° | 120.2° |
| O4 | C12 | C5 | 121.6° | 120.2° |
| C12 | O4 | H7 | 109.5° | 114.0° |
| O5 | C4 | C5 | 118.6° | 122.1° |
| O5 | C4 | C3 | 123.3° | 122.0° |
| O1 | C2 | C3 | 114.6° | 120.3° |
| O1 | C2 | C1 | 126.8° | 120.2° |
| C2 | O1 | H2 | 109.5° | 114.0° |
| C11 | C12 | C5 | 120.6° | 119.5° |
| C12 | C11 | C10 | 123.2° | 120.1° |
| C12 | C11 | H6 | 118.4° | 120.0° |
| C12 | C5 | C4 | 121.9° | 121.0° |
| C12 | C5 | C6 | 115.7° | 120.5° |
| C5 | C4 | C3 | 118.1° | 115.9° |
| C4 | C5 | C6 | 122.4° | 118.4° |
| C4 | C3 | C2 | 123.0° | 121.0° |
| C4 | C3 | C7 | 116.2° | 118.5° |
| C3 | C2 | C1 | 118.6° | 119.5° |
| C2 | C3 | C7 | 120.8° | 120.5° |
| C2 | C1 | C | 118.9° | 120.0° |
| C2 | C1 | H1 | 120.6° | 120.0° |
| C11 | C10 | C9 | 120.3° | 120.8° |
| C11 | C10 | H5 | 119.9° | 119.6° |
| C10 | C11 | H6 | 118.4° | 120.0° |
| C5 | C6 | C9 | 120.5° | 118.9° |
| C5 | C6 | O2 | 116.6° | 121.1° |
| C3 | C7 | O2 | 124.1° | 121.1° |
| C3 | C7 | C8 | 120.0° | 119.0° |
| C1 | C | C8 | 121.2° | 120.7° |
| C1 | C | O | 122.2° | 119.6° |
| C | C1 | H1 | 120.6° | 120.0° |
| C10 | C9 | C6 | 119.7° | 120.2° |
| C10 | C9 | O3 | 121.4° | 119.9° |
| C9 | C10 | H5 | 119.9° | 119.6° |
| C9 | C6 | O2 | 122.9° | 120.0° |
| C6 | C9 | O3 | 118.9° | 119.9° |
| C6 | O2 | C7 | 122.6° | 121.8° |
| O2 | C7 | C8 | 115.9° | 119.9° |
| C7 | C8 | C | 120.5° | 120.2° |
| C7 | C8 | H3 | 119.7° | 119.9° |
| C9 | O3 | H4 | 109.5° | 114.0° |
| C8 | C | O | 116.6° | 119.7° |
| C | C8 | H3 | 119.7° | 119.9° |
| C | O | H | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C12 | C11 | C5 | 179.4° | 180.0° |
| O4 | C12 | C5 | C4 | 0.8° | 0.4° |
| O4 | C12 | C11 | C10 | 179.0° | 179.9° |
| O4 | C12 | C5 | C6 | 179.4° | 179.7° |
| O4 | C12 | C11 | H6 | 1.0° | 0.0° |
| O5 | C4 | C5 | C12 | 0.2° | 12.8° |
| O5 | C4 | C5 | C3 | 179.9° | 179.9° |
| O5 | C4 | C3 | C2 | 1.1° | 12.8° |
| O5 | C4 | C5 | C6 | 180.0° | 167.2° |
| O5 | C4 | C3 | C7 | 179.8° | 167.5° |
| O1 | C2 | C3 | C4 | 0.7° | 1.0° |
| O1 | C2 | C3 | C1 | 179.6° | 179.9° |
| O1 | C2 | C3 | C7 | 179.4° | 179.3° |
| O1 | C2 | C1 | C | 179.9° | 179.8° |
| O1 | C2 | C1 | H1 | 0.1° | 0.2° |
| C11 | C12 | C5 | C4 | 179.8° | 179.6° |
| C12 | C11 | C10 | H6 | 180.0° | 180.0° |
| C11 | C12 | C5 | C6 | 0.0° | 0.4° |
| C12 | C11 | C10 | C9 | 0.4° | 0.1° |
| C12 | C11 | C10 | H5 | 179.6° | 179.9° |
| C11 | C12 | O4 | H7 | 179.9° | 90.0° |
| C12 | C5 | C4 | C6 | 179.8° | 180.0° |
| C12 | C5 | C4 | C3 | 179.6° | 167.1° |
| C5 | C12 | C11 | C10 | 0.4° | 0.1° |
| C12 | C5 | C6 | C9 | 0.4° | 0.4° |
| C12 | C5 | C6 | O2 | 178.8° | 179.2° |
| C5 | C12 | C11 | H6 | 179.6° | 180.0° |
| C5 | C12 | O4 | H7 | 0.6° | 90.0° |
| C5 | C4 | C3 | C2 | 179.1° | 167.1° |
| C5 | C4 | C3 | C7 | 0.3° | 12.6° |
| C4 | C5 | C6 | C9 | 179.8° | 179.5° |
| C4 | C5 | C6 | O2 | 0.9° | 0.8° |
| C4 | C3 | C2 | C7 | 178.7° | 179.7° |
| C4 | C3 | C2 | C1 | 179.7° | 178.9° |
| C3 | C4 | C5 | C6 | 0.1° | 12.8° |
| C4 | C3 | C7 | O2 | 1.4° | 1.3° |
| C4 | C3 | C7 | C8 | 179.4° | 178.5° |
| C3 | C2 | C1 | C | 0.4° | 0.3° |
| C2 | C3 | C7 | O2 | 179.8° | 179.0° |
| C2 | C3 | C7 | C8 | 0.7° | 1.2° |
| C3 | C2 | C1 | H1 | 179.6° | 179.9° |
| C3 | C2 | O1 | H2 | 0.2° | 90.0° |
| C1 | C2 | C3 | C7 | 1.0° | 0.8° |
| C2 | C1 | C | H1 | 180.0° | 179.7° |
| C2 | C1 | C | C8 | 0.7° | 0.1° |
| C2 | C1 | C | O | 179.1° | 179.9° |
| C1 | C2 | O1 | H2 | 179.8° | 89.9° |
| C11 | C10 | C9 | H5 | 180.0° | 180.0° |
| C11 | C10 | C9 | C6 | 0.0° | 0.1° |
| C11 | C10 | C9 | O3 | 179.6° | 179.9° |
| C5 | C6 | C9 | C10 | 0.4° | 0.2° |
| C5 | C6 | C9 | O2 | 179.2° | 179.7° |
| C5 | C6 | O2 | C7 | 2.0° | 16.0° |
| C5 | C6 | C9 | O3 | 179.9° | 179.8° |
| C3 | C7 | O2 | C6 | 2.3° | 16.3° |
| C3 | C7 | O2 | C8 | 179.2° | 179.9° |
| C3 | C7 | C8 | C | 0.4° | 1.0° |
| C3 | C7 | C8 | H3 | 179.6° | 179.6° |
| C1 | C | C8 | C7 | 1.0° | 0.5° |
| C1 | C | C8 | O | 178.5° | 180.0° |
| C1 | C | O | H | 180.0° | 90.0° |
| C1 | C | C8 | H3 | 178.9° | 179.9° |
| C10 | C9 | C6 | O3 | 179.6° | 180.0° |
| C10 | C9 | C6 | O2 | 178.8° | 179.5° |
| C9 | C10 | C11 | H6 | 179.6° | 179.8° |
| C10 | C9 | O3 | H4 | 180.0° | 90.0° |
| C9 | C6 | O2 | C7 | 178.8° | 164.3° |
| C6 | C9 | C10 | H5 | 180.0° | 179.9° |
| C6 | C9 | O3 | H4 | 0.4° | 90.0° |
| C6 | O2 | C7 | C8 | 178.5° | 163.6° |
| O2 | C6 | C9 | O3 | 0.8° | 0.5° |
| O2 | C7 | C8 | C | 178.9° | 179.1° |
| O2 | C7 | C8 | H3 | 1.2° | 0.3° |
| C7 | C8 | C | H3 | 180.0° | 179.4° |
| C7 | C8 | C | O | 179.6° | 179.5° |
| O3 | C9 | C10 | H5 | 0.3° | 0.1° |
| C8 | C | C1 | H1 | 179.3° | 179.8° |
| C8 | C | O | H | 1.5° | 90.0° |
| O | C | C1 | H1 | 0.9° | 0.2° |
| O | C | C8 | H3 | 0.4° | 0.1° |
| H5 | C10 | C11 | H6 | 0.4° | 0.2° |
