LKR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C3 | sing | 1.36Å | 1.35Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.37Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.38Å | Aromatic |
| C5 | O1 | sing | 1.35Å | 1.37Å | |
| C6 | C9 | sing | 1.47Å | 1.45Å | |
| O1 | C7 | sing | 1.34Å | 1.37Å | |
| C9 | O2 | doub | 1.22Å | 1.24Å | |
| C9 | C8 | sing | 1.42Å | 1.45Å | |
| C7 | C8 | doub | 1.36Å | 1.37Å | |
| C7 | C10 | sing | 1.47Å | 1.47Å | |
| C8 | O3 | sing | 1.36Å | 1.36Å | |
| C10 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | O7 | sing | 1.36Å | 1.37Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | O6 | sing | 1.36Å | 1.37Å | |
| C13 | O5 | sing | 1.36Å | 1.36Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| O3 | H6 | sing | 0.97Å | 0.95Å | |
| O4 | H7 | sing | 0.97Å | 0.95Å | |
| O5 | H8 | sing | 0.97Å | 0.95Å | |
| O6 | H9 | sing | 0.97Å | 0.95Å | |
| O7 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C3 | C2 | 119.2° | 119.7° |
| O4 | C3 | C4 | 120.4° | 119.7° |
| C3 | O4 | H7 | 109.5° | 114.0° |
| C2 | C3 | C4 | 120.4° | 120.6° |
| C3 | C2 | C1 | 120.3° | 120.4° |
| C3 | C2 | H5 | 119.9° | 119.9° |
| C3 | C4 | C5 | 117.8° | 119.8° |
| C3 | C4 | H1 | 121.1° | 120.1° |
| C2 | C1 | C6 | 120.9° | 119.7° |
| C2 | C1 | H3 | 119.5° | 120.1° |
| C1 | C2 | H5 | 119.9° | 119.8° |
| C4 | C5 | C6 | 123.2° | 119.3° |
| C4 | C5 | O1 | 115.1° | 120.8° |
| C5 | C4 | H1 | 121.1° | 120.1° |
| C1 | C6 | C5 | 117.4° | 120.3° |
| C1 | C6 | C9 | 123.2° | 121.2° |
| C6 | C1 | H3 | 119.6° | 120.1° |
| C6 | C5 | O1 | 121.7° | 119.9° |
| C5 | C6 | C9 | 119.3° | 118.5° |
| C5 | O1 | C7 | 121.0° | 122.3° |
| C6 | C9 | O2 | 123.5° | 121.3° |
| C6 | C9 | C8 | 115.8° | 117.4° |
| O1 | C7 | C8 | 120.2° | 122.5° |
| O1 | C7 | C10 | 114.5° | 118.8° |
| O2 | C9 | C8 | 120.7° | 121.3° |
| C9 | C8 | C7 | 121.8° | 119.5° |
| C9 | C8 | O3 | 117.2° | 120.2° |
| C8 | C7 | C10 | 125.2° | 118.8° |
| C7 | C8 | O3 | 120.9° | 120.3° |
| C7 | C10 | C11 | 119.8° | 120.1° |
| C7 | C10 | C15 | 121.0° | 120.1° |
| C8 | O3 | H6 | 109.5° | 114.0° |
| C11 | C10 | C15 | 119.2° | 119.9° |
| C10 | C11 | C12 | 120.5° | 119.9° |
| C10 | C11 | H4 | 119.8° | 120.1° |
| C10 | C15 | C14 | 120.2° | 119.9° |
| C10 | C15 | H2 | 119.9° | 120.0° |
| C11 | C12 | O7 | 121.5° | 120.0° |
| C11 | C12 | C13 | 120.1° | 120.0° |
| C12 | C11 | H4 | 119.8° | 120.0° |
| C15 | C14 | C13 | 120.3° | 120.1° |
| C15 | C14 | O6 | 121.8° | 119.9° |
| C14 | C15 | H2 | 119.9° | 120.1° |
| O7 | C12 | C13 | 118.3° | 120.0° |
| C12 | O7 | H10 | 109.5° | 114.0° |
| C12 | C13 | C14 | 119.7° | 120.1° |
| C12 | C13 | O5 | 120.0° | 119.9° |
| C13 | C14 | O6 | 117.9° | 120.0° |
| C14 | C13 | O5 | 120.3° | 120.0° |
| C14 | O6 | H9 | 109.5° | 114.0° |
| C13 | O5 | H8 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C3 | C2 | C4 | 180.0° | 179.4° |
| O4 | C3 | C2 | C1 | 179.7° | 180.0° |
| O4 | C3 | C4 | C5 | 180.0° | 180.0° |
| O4 | C3 | C4 | H1 | 0.0° | 0.3° |
| O4 | C3 | C2 | H5 | 0.3° | 0.3° |
| C3 | C2 | C1 | H5 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.1° | 0.5° |
| C3 | C2 | C1 | C6 | 0.6° | 0.3° |
| C2 | C3 | C4 | H1 | 179.9° | 179.7° |
| C3 | C2 | C1 | H3 | 179.4° | 179.7° |
| C2 | C3 | O4 | H7 | 180.0° | 90.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.6° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C3 | C4 | C5 | O1 | 179.7° | 179.7° |
| C4 | C3 | C2 | H5 | 179.7° | 179.7° |
| C4 | C3 | O4 | H7 | 0.1° | 90.6° |
| C2 | C1 | C6 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C2 | C1 | C6 | C9 | 179.7° | 180.0° |
| C4 | C5 | C6 | C1 | 0.2° | 0.0° |
| C4 | C5 | C6 | O1 | 179.6° | 180.0° |
| C4 | C5 | C6 | C9 | 180.0° | 180.0° |
| C4 | C5 | O1 | C7 | 178.9° | 180.0° |
| C1 | C6 | C5 | C9 | 179.8° | 180.0° |
| C1 | C6 | C5 | O1 | 179.4° | 180.0° |
| C1 | C6 | C9 | O2 | 0.2° | 0.0° |
| C1 | C6 | C9 | C8 | 179.8° | 180.0° |
| C6 | C1 | C2 | H5 | 179.4° | 180.0° |
| C6 | C5 | O1 | C7 | 1.5° | 0.0° |
| C5 | C6 | C9 | O2 | 180.0° | 180.0° |
| C5 | C6 | C9 | C8 | 0.0° | 0.0° |
| C6 | C5 | C4 | H1 | 179.9° | 180.0° |
| C5 | C6 | C1 | H3 | 179.5° | 180.0° |
| O1 | C5 | C6 | C9 | 0.3° | 0.0° |
| C5 | O1 | C7 | C8 | 2.2° | 0.0° |
| C5 | O1 | C7 | C10 | 179.2° | 180.0° |
| O1 | C5 | C4 | H1 | 0.3° | 0.0° |
| C6 | C9 | O2 | C8 | 180.0° | 180.0° |
| C6 | C9 | C8 | C7 | 0.8° | 0.0° |
| C6 | C9 | C8 | O3 | 180.0° | 180.0° |
| C9 | C6 | C1 | H3 | 0.3° | 0.0° |
| O1 | C7 | C8 | C9 | 1.9° | 0.0° |
| O1 | C7 | C8 | C10 | 176.6° | 180.0° |
| O1 | C7 | C8 | O3 | 178.9° | 180.0° |
| O1 | C7 | C10 | C11 | 43.5° | 47.4° |
| O1 | C7 | C10 | C15 | 134.9° | 132.3° |
| O2 | C9 | C8 | C7 | 179.2° | 180.0° |
| O2 | C9 | C8 | O3 | 0.0° | 0.0° |
| C9 | C8 | C7 | O3 | 179.2° | 180.0° |
| C9 | C8 | C7 | C10 | 178.5° | 180.0° |
| C9 | C8 | O3 | H6 | 0.0° | 0.0° |
| C8 | C7 | C10 | C11 | 133.3° | 132.6° |
| C8 | C7 | C10 | C15 | 48.3° | 47.7° |
| C7 | C8 | O3 | H6 | 179.2° | 180.0° |
| C10 | C7 | C8 | O3 | 2.3° | 0.0° |
| C7 | C10 | C11 | C15 | 178.4° | 179.7° |
| C7 | C10 | C11 | C12 | 179.9° | 180.0° |
| C7 | C10 | C15 | C14 | 179.7° | 180.0° |
| C7 | C10 | C15 | H2 | 0.3° | 0.0° |
| C7 | C10 | C11 | H4 | 0.0° | 0.0° |
| C10 | C11 | C12 | H4 | 180.0° | 180.0° |
| C11 | C10 | C15 | C14 | 1.3° | 0.3° |
| C10 | C11 | C12 | O7 | 179.1° | 180.0° |
| C10 | C11 | C12 | C13 | 1.2° | 0.0° |
| C11 | C10 | C15 | H2 | 178.7° | 179.7° |
| C15 | C10 | C11 | C12 | 1.6° | 0.3° |
| C10 | C15 | C14 | H2 | 180.0° | 180.0° |
| C10 | C15 | C14 | C13 | 0.6° | 0.0° |
| C10 | C15 | C14 | O6 | 179.5° | 180.0° |
| C15 | C10 | C11 | H4 | 178.4° | 179.7° |
| C11 | C12 | O7 | C13 | 179.7° | 180.0° |
| C11 | C12 | C13 | C14 | 0.5° | 0.3° |
| C11 | C12 | C13 | O5 | 179.6° | 180.0° |
| C11 | C12 | O7 | H10 | 180.0° | 90.1° |
| C15 | C14 | C13 | C12 | 0.2° | 0.3° |
| C15 | C14 | C13 | O6 | 179.9° | 180.0° |
| C15 | C14 | C13 | O5 | 180.0° | 180.0° |
| C15 | C14 | O6 | H9 | 180.0° | 90.0° |
| O7 | C12 | C13 | C14 | 179.8° | 179.7° |
| O7 | C12 | C13 | O5 | 0.0° | 0.0° |
| O7 | C12 | C11 | H4 | 0.9° | 0.0° |
| C12 | C13 | C14 | O5 | 179.9° | 179.8° |
| C12 | C13 | C14 | O6 | 179.9° | 179.7° |
| C13 | C12 | C11 | H4 | 178.8° | 180.0° |
| C12 | C13 | O5 | H8 | 180.0° | 90.0° |
| C13 | C12 | O7 | H10 | 0.4° | 89.9° |
| C13 | C14 | C15 | H2 | 179.4° | 180.0° |
| C14 | C13 | O5 | H8 | 0.1° | 90.2° |
| C13 | C14 | O6 | H9 | 0.1° | 90.0° |
| O6 | C14 | C13 | O5 | 0.0° | 0.1° |
| O6 | C14 | C15 | H2 | 0.5° | 0.0° |
| H3 | C1 | C2 | H5 | 0.6° | 0.0° |
