LLK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | doub | 1.41Å | 1.39Å | Aromatic |
| H1 | C1 | sing | 1.08Å | 1.08Å | |
| C1 | C2 | sing | 1.36Å | 1.41Å | Aromatic |
| O1 | C11 | doub | 1.22Å | 1.20Å | |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | O3 | sing | 1.36Å | 1.46Å | |
| O3 | C31 | sing | 1.43Å | 1.43Å | |
| C5 | C4 | doub | 1.40Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.42Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| H7 | C7 | sing | 1.08Å | 1.08Å | |
| C11 | C8 | sing | 1.48Å | 1.53Å | |
| C8 | C9 | sing | 1.41Å | 1.39Å | Aromatic |
| H9 | C9 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.36Å | 1.41Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | sing | 1.47Å | 1.53Å | |
| C13 | C12 | doub | 1.33Å | 1.34Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | sing | 1.51Å | 1.53Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| H14 | C14 | sing | 1.09Å | 1.10Å | |
| H14B | C14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| H31A | C31 | sing | 1.09Å | 1.10Å | |
| H31B | C31 | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | H1 | 120.1° | 120.1° |
| C6 | C1 | C2 | 119.8° | 119.8° |
| C1 | C6 | C5 | 120.0° | 119.6° |
| C1 | C6 | C7 | 119.9° | 120.9° |
| H1 | C1 | C2 | 120.1° | 120.1° |
| C1 | C2 | C3 | 120.4° | 120.9° |
| C1 | C2 | H2 | 119.8° | 119.5° |
| O1 | C11 | C8 | 119.2° | 120.0° |
| O1 | C11 | C12 | 118.3° | 120.0° |
| C3 | C2 | H2 | 119.8° | 119.6° |
| C2 | C3 | C4 | 119.5° | 120.8° |
| C2 | C3 | O3 | 118.3° | 119.6° |
| C4 | C3 | O3 | 122.2° | 119.6° |
| C3 | C4 | C5 | 120.1° | 119.6° |
| C3 | C4 | H4 | 120.0° | 120.2° |
| C3 | O3 | C31 | 113.4° | 117.0° |
| O3 | C31 | H31A | 109.5° | 109.4° |
| O3 | C31 | H31B | 109.5° | 109.5° |
| O3 | C31 | H31 | 109.5° | 109.4° |
| C5 | C4 | H4 | 119.9° | 120.2° |
| C4 | C5 | C10 | 119.9° | 120.9° |
| C4 | C5 | C6 | 120.2° | 119.4° |
| C10 | C5 | C6 | 119.9° | 119.7° |
| C5 | C10 | C9 | 120.1° | 120.0° |
| C5 | C10 | H10 | 119.9° | 120.0° |
| C5 | C6 | C7 | 120.1° | 119.5° |
| C6 | C7 | C8 | 119.9° | 119.4° |
| C6 | C7 | H7 | 120.0° | 120.3° |
| C8 | C7 | H7 | 120.0° | 120.3° |
| C7 | C8 | C11 | 119.2° | 119.7° |
| C7 | C8 | C9 | 120.0° | 120.5° |
| C11 | C8 | C9 | 120.9° | 119.7° |
| C8 | C11 | C12 | 122.4° | 120.0° |
| C8 | C9 | H9 | 120.0° | 119.5° |
| C8 | C9 | C10 | 120.0° | 120.8° |
| H9 | C9 | C10 | 120.0° | 119.7° |
| C9 | C10 | H10 | 120.0° | 119.9° |
| C11 | C12 | C13 | 125.5° | 120.0° |
| C11 | C12 | H12 | 117.2° | 120.0° |
| C13 | C12 | H12 | 117.3° | 120.0° |
| C12 | C13 | C14 | 120.6° | 120.0° |
| C12 | C13 | H13 | 119.7° | 120.0° |
| C14 | C13 | H13 | 119.7° | 120.0° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| C13 | C14 | H14B | 109.5° | 109.5° |
| C13 | C14 | H14A | 109.5° | 109.5° |
| H14 | C14 | H14B | 109.5° | 109.5° |
| H14 | C14 | H14A | 109.5° | 109.4° |
| H14B | C14 | H14A | 109.4° | 109.4° |
| H31A | C31 | H31B | 109.5° | 109.5° |
| H31A | C31 | H31 | 109.5° | 109.5° |
| H31B | C31 | H31 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | H1 | C2 | 180.0° | 179.8° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.1° |
| C1 | C6 | C5 | C10 | 179.9° | 180.0° |
| C1 | C6 | C5 | C7 | 179.9° | 179.9° |
| C1 | C6 | C7 | C8 | 180.0° | 180.0° |
| C1 | C6 | C7 | H7 | 0.1° | 0.0° |
| H1 | C1 | C2 | C3 | 180.0° | 179.8° |
| H1 | C1 | C2 | H2 | 0.0° | 0.2° |
| H1 | C1 | C6 | C5 | 180.0° | 179.7° |
| H1 | C1 | C6 | C7 | 0.1° | 0.2° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | O3 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.1° |
| C2 | C1 | C6 | C7 | 180.0° | 180.0° |
| O1 | C11 | C8 | C7 | 0.4° | 0.0° |
| O1 | C11 | C8 | C12 | 179.4° | 180.0° |
| O1 | C11 | C8 | C9 | 178.8° | 180.0° |
| O1 | C11 | C12 | C13 | 0.2° | 0.0° |
| O1 | C11 | C12 | H12 | 179.8° | 180.0° |
| C2 | C3 | C4 | O3 | 180.0° | 180.0° |
| C2 | C3 | O3 | C31 | 164.6° | 0.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | O3 | 0.1° | 0.0° |
| C4 | C3 | O3 | C31 | 15.4° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C10 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| O3 | C3 | C4 | C5 | 179.9° | 180.0° |
| O3 | C3 | C4 | H4 | 0.1° | 0.0° |
| C3 | O3 | C31 | H31A | 180.0° | 60.0° |
| C3 | O3 | C31 | H31B | 60.0° | 60.0° |
| C3 | O3 | C31 | H31 | 60.0° | 180.0° |
| O3 | C31 | H31A | H31B | 120.0° | 120.0° |
| O3 | C31 | H31A | H31 | 120.0° | 119.9° |
| O3 | C31 | H31B | H31 | 120.0° | 120.0° |
| C4 | C5 | C10 | C6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 179.9° | 180.0° |
| C4 | C5 | C10 | C9 | 179.9° | 180.0° |
| C4 | C5 | C10 | H10 | 0.1° | 0.0° |
| H4 | C4 | C5 | C10 | 0.0° | 0.0° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| C10 | C5 | C6 | C7 | 0.0° | 0.0° |
| C5 | C10 | C9 | C8 | 0.3° | 0.0° |
| C5 | C10 | C9 | H9 | 179.7° | 180.0° |
| C5 | C10 | C9 | H10 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C5 | C6 | C7 | H7 | 179.8° | 179.9° |
| C6 | C5 | C10 | C9 | 0.1° | 0.0° |
| C6 | C5 | C10 | H10 | 179.9° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C11 | 179.6° | 180.0° |
| C6 | C7 | C8 | C9 | 0.3° | 0.0° |
| C7 | C8 | C11 | C9 | 179.3° | 180.0° |
| C7 | C8 | C9 | H9 | 179.6° | 180.0° |
| C7 | C8 | C9 | C10 | 0.4° | 0.0° |
| C7 | C8 | C11 | C12 | 179.9° | 180.0° |
| H7 | C7 | C8 | C11 | 0.4° | 0.0° |
| H7 | C7 | C8 | C9 | 179.7° | 179.9° |
| C11 | C8 | C9 | H9 | 0.3° | 0.0° |
| C11 | C8 | C9 | C10 | 179.7° | 179.9° |
| C8 | C11 | C12 | C13 | 179.7° | 180.0° |
| C8 | C11 | C12 | H12 | 0.3° | 0.0° |
| C8 | C9 | H9 | C10 | 180.0° | 180.0° |
| C8 | C9 | C10 | H10 | 179.7° | 180.0° |
| C9 | C8 | C11 | C12 | 0.6° | 0.0° |
| H9 | C9 | C10 | H10 | 0.3° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 179.8° | 180.0° |
| C11 | C12 | C13 | H13 | 0.2° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C12 | C13 | C14 | H14B | 60.0° | 60.0° |
| C12 | C13 | C14 | H14A | 60.0° | 60.0° |
| H12 | C12 | C13 | C14 | 0.2° | 0.0° |
| H12 | C12 | C13 | H13 | 179.8° | 180.0° |
| C13 | C14 | H14 | H14B | 120.0° | 120.1° |
| C13 | C14 | H14 | H14A | 120.0° | 120.0° |
| C13 | C14 | H14B | H14A | 120.0° | 120.0° |
| H13 | C13 | C14 | H14 | 0.0° | 0.0° |
| H13 | C13 | C14 | H14B | 120.0° | 120.0° |
| H13 | C13 | C14 | H14A | 120.0° | 120.0° |
| H14 | C14 | H14B | H14A | 120.0° | 119.9° |
| H31A | C31 | H31B | H31 | 120.0° | 120.1° |
