Obsolete: LL8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.36Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | O1 | doub | 1.21Å | 1.22Å | |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| O2 | C13 | doub | 1.21Å | 1.27Å | |
| O3 | C3 | sing | 1.36Å | 1.37Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| O3 | C31 | sing | 1.43Å | 1.42Å | |
| C4 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | doub | 1.42Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.41Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C11 | sing | 1.47Å | 1.49Å | |
| C8 | C9 | sing | 1.41Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.36Å | 1.38Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | sing | 1.51Å | 1.50Å | |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C31 | H31B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.8° | 119.8° |
| C2 | C1 | H1 | 120.1° | 120.1° |
| C1 | C2 | C3 | 120.5° | 120.9° |
| C1 | C2 | H2 | 119.7° | 119.6° |
| C6 | C1 | H1 | 120.1° | 120.1° |
| C1 | C6 | C5 | 118.8° | 119.6° |
| C1 | C6 | C7 | 121.6° | 120.9° |
| O1 | C11 | C8 | 118.5° | 120.0° |
| O1 | C11 | C12 | 120.0° | 120.0° |
| C3 | C2 | H2 | 119.7° | 119.5° |
| C2 | C3 | O3 | 123.2° | 119.7° |
| C2 | C3 | C4 | 119.3° | 120.7° |
| O2 | C13 | C12 | 120.7° | 120.0° |
| O2 | C13 | C14 | 120.8° | 120.0° |
| O3 | C3 | C4 | 117.5° | 119.6° |
| C3 | O3 | C31 | 121.6° | 117.0° |
| C3 | C4 | C5 | 120.3° | 119.6° |
| C3 | C4 | H4 | 119.8° | 120.2° |
| O3 | C31 | H31 | 109.5° | 109.5° |
| O3 | C31 | H31A | 109.4° | 109.4° |
| O3 | C31 | H31B | 109.5° | 109.5° |
| C5 | C4 | H4 | 119.8° | 120.2° |
| C4 | C5 | C6 | 121.2° | 119.3° |
| C4 | C5 | C10 | 117.5° | 121.0° |
| C6 | C5 | C10 | 121.3° | 119.7° |
| C5 | C6 | C7 | 119.6° | 119.5° |
| C5 | C10 | C9 | 119.3° | 120.1° |
| C5 | C10 | H10 | 120.4° | 120.0° |
| C6 | C7 | C8 | 118.6° | 119.5° |
| C6 | C7 | H7 | 120.7° | 120.3° |
| C8 | C7 | H7 | 120.7° | 120.2° |
| C7 | C8 | C11 | 123.7° | 119.8° |
| C7 | C8 | C9 | 120.9° | 120.4° |
| C11 | C8 | C9 | 115.4° | 119.8° |
| C8 | C11 | C12 | 121.4° | 120.0° |
| C8 | C9 | C10 | 120.4° | 120.8° |
| C8 | C9 | H9 | 119.8° | 119.6° |
| C10 | C9 | H9 | 119.8° | 119.6° |
| C9 | C10 | H10 | 120.4° | 120.0° |
| C11 | C12 | C13 | 106.5° | 109.5° |
| C11 | C12 | H12 | 110.2° | 109.4° |
| C11 | C12 | H12A | 110.2° | 109.4° |
| C13 | C12 | H12 | 110.2° | 109.5° |
| C13 | C12 | H12A | 110.2° | 109.5° |
| C12 | C13 | C14 | 118.4° | 120.0° |
| H12 | C12 | H12A | 109.4° | 109.4° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| C13 | C14 | H14A | 109.5° | 109.5° |
| C13 | C14 | H14B | 109.5° | 109.4° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| H14 | C14 | H14B | 109.4° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.4° |
| H31 | C31 | H31A | 109.5° | 109.5° |
| H31 | C31 | H31B | 109.5° | 109.4° |
| H31A | C31 | H31B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | O3 | 179.2° | 180.0° |
| C1 | C2 | C3 | C4 | 0.7° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | C7 | 179.8° | 179.8° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H2 | 179.9° | 179.9° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C5 | C7 | 179.9° | 179.7° |
| C1 | C6 | C5 | C10 | 179.8° | 180.0° |
| C1 | C6 | C7 | C8 | 180.0° | 180.0° |
| C1 | C6 | C7 | H7 | 0.0° | 0.1° |
| H1 | C1 | C2 | C3 | 179.8° | 179.7° |
| H1 | C1 | C2 | H2 | 0.1° | 0.2° |
| H1 | C1 | C6 | C5 | 179.9° | 179.7° |
| H1 | C1 | C6 | C7 | 0.2° | 0.0° |
| O1 | C11 | C8 | C7 | 131.5° | 0.1° |
| O1 | C11 | C8 | C12 | 178.6° | 179.9° |
| O1 | C11 | C8 | C9 | 47.7° | 179.9° |
| O1 | C11 | C12 | C13 | 45.3° | 0.0° |
| O1 | C11 | C12 | H12 | 164.8° | 120.1° |
| O1 | C11 | C12 | H12A | 74.3° | 120.0° |
| C2 | C3 | O3 | C4 | 178.6° | 179.9° |
| C2 | C3 | O3 | C31 | 62.4° | 0.0° |
| C2 | C3 | C4 | C5 | 1.0° | 0.0° |
| C2 | C3 | C4 | H4 | 178.9° | 180.0° |
| H2 | C2 | C3 | O3 | 0.8° | 0.1° |
| H2 | C2 | C3 | C4 | 179.3° | 179.9° |
| O2 | C13 | C12 | C11 | 144.2° | 0.0° |
| O2 | C13 | C12 | C14 | 179.9° | 180.0° |
| O2 | C13 | C12 | H12 | 24.6° | 120.0° |
| O2 | C13 | C12 | H12A | 96.3° | 120.0° |
| O2 | C13 | C14 | H14 | 0.0° | 0.0° |
| O2 | C13 | C14 | H14A | 120.0° | 120.0° |
| O2 | C13 | C14 | H14B | 120.0° | 120.0° |
| O3 | C3 | C4 | C5 | 179.6° | 180.0° |
| O3 | C3 | C4 | H4 | 0.3° | 0.1° |
| C3 | O3 | C31 | H31 | 180.0° | 180.0° |
| C3 | O3 | C31 | H31A | 60.0° | 60.0° |
| C3 | O3 | C31 | H31B | 60.0° | 60.0° |
| C4 | C3 | O3 | C31 | 119.1° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.8° | 0.0° |
| C3 | C4 | C5 | C10 | 179.2° | 180.0° |
| O3 | C31 | H31 | H31A | 120.0° | 120.0° |
| O3 | C31 | H31 | H31B | 120.0° | 120.0° |
| O3 | C31 | H31A | H31B | 120.0° | 120.0° |
| C4 | C5 | C6 | C10 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 179.9° | 179.8° |
| C4 | C5 | C10 | C9 | 179.9° | 179.9° |
| C4 | C5 | C10 | H10 | 0.1° | 0.0° |
| H4 | C4 | C5 | C6 | 179.2° | 179.9° |
| H4 | C4 | C5 | C10 | 0.8° | 0.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.3° |
| C5 | C6 | C7 | H7 | 179.9° | 179.6° |
| C6 | C5 | C10 | C9 | 0.0° | 0.0° |
| C6 | C5 | C10 | H10 | 180.0° | 179.9° |
| C10 | C5 | C6 | C7 | 0.1° | 0.3° |
| C5 | C10 | C9 | C8 | 0.2° | 0.3° |
| C5 | C10 | C9 | H10 | 180.0° | 179.9° |
| C5 | C10 | C9 | H9 | 179.8° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C11 | 179.5° | 180.0° |
| C6 | C7 | C8 | C9 | 0.4° | 0.0° |
| C7 | C8 | C11 | C9 | 179.2° | 180.0° |
| C7 | C8 | C9 | C10 | 0.5° | 0.3° |
| C7 | C8 | C9 | H9 | 179.5° | 180.0° |
| C7 | C8 | C11 | C12 | 49.9° | 180.0° |
| H7 | C7 | C8 | C11 | 0.4° | 0.1° |
| H7 | C7 | C8 | C9 | 179.6° | 179.9° |
| C11 | C8 | C9 | C10 | 179.7° | 179.7° |
| C11 | C8 | C9 | H9 | 0.3° | 0.0° |
| C8 | C11 | C12 | C13 | 133.3° | 180.0° |
| C8 | C11 | C12 | H12 | 13.7° | 60.0° |
| C8 | C11 | C12 | H12A | 107.2° | 60.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.7° |
| C8 | C9 | C10 | H10 | 179.8° | 179.8° |
| C9 | C8 | C11 | C12 | 130.9° | 0.0° |
| H9 | C9 | C10 | H10 | 0.2° | 0.1° |
| C11 | C12 | C13 | H12 | 119.5° | 120.0° |
| C11 | C12 | C13 | H12A | 119.6° | 120.0° |
| C11 | C12 | H12 | H12A | 121.4° | 119.9° |
| C11 | C12 | C13 | C14 | 35.9° | 180.0° |
| C13 | C12 | H12 | H12A | 121.4° | 120.0° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C12 | C13 | C14 | H14A | 59.9° | 60.0° |
| C12 | C13 | C14 | H14B | 60.1° | 60.0° |
| H12 | C12 | C13 | C14 | 155.4° | 60.0° |
| H12A | C12 | C13 | C14 | 83.6° | 60.0° |
| C13 | C14 | H14 | H14A | 120.0° | 120.0° |
| C13 | C14 | H14 | H14B | 120.0° | 120.0° |
| C13 | C14 | H14A | H14B | 120.0° | 120.0° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
| H31 | C31 | H31A | H31B | 120.0° | 120.0° |
