LYL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C4 | sing | 1.51Å | 1.51Å | |
| C2 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | O6 | sing | 1.36Å | 1.38Å | |
| C3 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | HC3 | sing | 1.08Å | 1.10Å | |
| C4 | C13 | sing | 1.51Å | 1.51Å | |
| C4 | HC41 | sing | 1.09Å | 1.12Å | |
| C4 | HC42 | sing | 1.09Å | 1.12Å | |
| C5 | C15 | sing | 1.51Å | 1.51Å | |
| C5 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C15 | H153 | sing | 1.09Å | 1.11Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | HC7 | sing | 1.08Å | 1.10Å | |
| C8 | HC8 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.31Å | 1.35Å | |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.10Å | |
| C14 | H142 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 120.8° | 120.0° |
| C2 | C1 | C4 | 118.6° | 120.0° |
| C1 | C2 | C5 | 119.2° | 119.9° |
| C1 | C2 | O6 | 115.7° | 120.1° |
| C3 | C1 | C4 | 120.6° | 120.0° |
| C1 | C3 | C7 | 119.7° | 120.0° |
| C1 | C3 | HC3 | 120.0° | 120.1° |
| C1 | C4 | C13 | 110.6° | 109.5° |
| C1 | C4 | HC41 | 111.8° | 109.5° |
| C1 | C4 | HC42 | 111.8° | 109.5° |
| C5 | C2 | O6 | 125.1° | 120.0° |
| C2 | C5 | C15 | 124.7° | 120.0° |
| C2 | C5 | C8 | 120.0° | 120.0° |
| C2 | O6 | HO6 | 115.7° | 106.8° |
| C7 | C3 | HC3 | 120.3° | 120.0° |
| C3 | C7 | C8 | 119.6° | 120.2° |
| C3 | C7 | HC7 | 120.4° | 119.9° |
| C13 | C4 | HC41 | 111.8° | 109.5° |
| C13 | C4 | HC42 | 111.8° | 109.5° |
| C4 | C13 | C14 | 119.6° | 120.0° |
| C4 | C13 | H13 | 125.9° | 120.0° |
| HC41 | C4 | HC42 | 98.6° | 109.4° |
| C15 | C5 | C8 | 115.2° | 120.0° |
| C5 | C15 | H151 | 106.8° | 109.5° |
| C5 | C15 | H152 | 124.7° | 109.5° |
| C5 | C15 | H153 | 106.8° | 109.5° |
| C5 | C8 | C7 | 120.5° | 120.0° |
| C5 | C8 | HC8 | 119.7° | 120.0° |
| H151 | C15 | H152 | 106.8° | 109.5° |
| H151 | C15 | H153 | 102.8° | 109.4° |
| H152 | C15 | H153 | 106.8° | 109.4° |
| C8 | C7 | HC7 | 120.0° | 119.9° |
| C7 | C8 | HC8 | 119.8° | 120.0° |
| C14 | C13 | H13 | 114.5° | 120.0° |
| C13 | C14 | H141 | 119.6° | 120.0° |
| C13 | C14 | H142 | 114.5° | 120.0° |
| H141 | C14 | H142 | 125.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C4 | 177.7° | 179.8° |
| C1 | C2 | C5 | O6 | 179.0° | 179.5° |
| C2 | C1 | C3 | C7 | 0.4° | 0.2° |
| C2 | C1 | C3 | HC3 | 179.6° | 179.8° |
| C2 | C1 | C4 | C13 | 65.5° | 89.8° |
| C2 | C1 | C4 | HC41 | 169.2° | 30.3° |
| C2 | C1 | C4 | HC42 | 59.7° | 150.2° |
| C1 | C2 | C5 | C15 | 179.4° | 179.8° |
| C1 | C2 | C5 | C8 | 1.2° | 0.5° |
| C1 | C2 | O6 | HO6 | 180.0° | 89.9° |
| C3 | C1 | C2 | C5 | 0.4° | 0.5° |
| C3 | C1 | C2 | O6 | 179.5° | 180.0° |
| C1 | C3 | C7 | HC3 | 180.0° | 180.0° |
| C3 | C1 | C4 | C13 | 116.7° | 90.0° |
| C3 | C1 | C4 | HC41 | 8.6° | 149.9° |
| C3 | C1 | C4 | HC42 | 118.0° | 30.0° |
| C1 | C3 | C7 | C8 | 1.2° | 0.0° |
| C1 | C3 | C7 | HC7 | 178.8° | 180.0° |
| C4 | C1 | C2 | C5 | 177.4° | 179.7° |
| C4 | C1 | C2 | O6 | 1.7° | 0.2° |
| C4 | C1 | C3 | C7 | 177.3° | 180.0° |
| C4 | C1 | C3 | HC3 | 2.7° | 0.0° |
| C1 | C4 | C13 | HC41 | 125.3° | 120.0° |
| C1 | C4 | C13 | HC42 | 125.3° | 120.0° |
| C1 | C4 | HC41 | HC42 | 117.7° | 120.0° |
| C1 | C4 | C13 | C14 | 176.3° | 120.0° |
| C1 | C4 | C13 | H13 | 3.7° | 60.1° |
| C2 | C5 | C15 | C8 | 178.2° | 179.7° |
| C2 | C5 | C15 | H151 | 54.8° | 90.3° |
| C2 | C5 | C15 | H152 | 180.0° | 29.7° |
| C2 | C5 | C15 | H153 | 54.7° | 149.7° |
| C5 | C2 | O6 | HO6 | 0.9° | 90.6° |
| C2 | C5 | C8 | C7 | 2.1° | 0.3° |
| C2 | C5 | C8 | HC8 | 177.9° | 179.7° |
| O6 | C2 | C5 | C15 | 1.6° | 0.3° |
| O6 | C2 | C5 | C8 | 179.7° | 180.0° |
| C3 | C7 | C8 | C5 | 2.1° | 0.1° |
| C3 | C7 | C8 | HC7 | 180.0° | 180.0° |
| C3 | C7 | C8 | HC8 | 177.9° | 180.0° |
| HC3 | C3 | C7 | C8 | 178.7° | 180.0° |
| HC3 | C3 | C7 | HC7 | 1.3° | 0.0° |
| C13 | C4 | HC41 | HC42 | 117.7° | 120.0° |
| C4 | C13 | C14 | H13 | 180.0° | 179.9° |
| C4 | C13 | C14 | H141 | 180.0° | 180.0° |
| C4 | C13 | C14 | H142 | 0.0° | 0.0° |
| HC41 | C4 | C13 | C14 | 58.5° | 0.0° |
| HC41 | C4 | C13 | H13 | 121.6° | 179.9° |
| HC42 | C4 | C13 | C14 | 51.0° | 120.0° |
| HC42 | C4 | C13 | H13 | 129.0° | 60.0° |
| C5 | C15 | H151 | H152 | 135.5° | 120.0° |
| C5 | C15 | H151 | H153 | 112.3° | 120.0° |
| C5 | C15 | H152 | H153 | 125.3° | 120.0° |
| C15 | C5 | C8 | C7 | 179.6° | 180.0° |
| C15 | C5 | C8 | HC8 | 0.4° | 0.0° |
| C8 | C5 | C15 | H151 | 123.5° | 90.0° |
| C8 | C5 | C15 | H152 | 1.8° | 149.9° |
| C8 | C5 | C15 | H153 | 127.1° | 30.0° |
| C5 | C8 | C7 | HC8 | 180.0° | 180.0° |
| C5 | C8 | C7 | HC7 | 177.9° | 179.9° |
| H151 | C15 | H152 | H153 | 109.4° | 120.0° |
| HC7 | C7 | C8 | HC8 | 2.1° | 0.0° |
| C13 | C14 | H141 | H142 | 180.0° | 180.0° |
| H13 | C13 | C14 | H141 | 0.0° | 0.0° |
| H13 | C13 | C14 | H142 | 180.0° | 180.0° |
