PEY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.37Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.36Å | 1.37Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.40Å | 1.37Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.41Å | 1.36Å | Aromatic |
| C5 | C10 | sing | 1.41Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.41Å | 1.37Å | Aromatic |
| C7 | C11 | doub | 1.40Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.36Å | Aromatic |
| C8 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.35Å | 1.37Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.37Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.36Å | 1.38Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.4° | 119.7° |
| C2 | C1 | H1 | 120.3° | 120.1° |
| C1 | C2 | C3 | 119.3° | 120.8° |
| C1 | C2 | H2 | 120.3° | 119.6° |
| C6 | C1 | H1 | 120.3° | 120.2° |
| C1 | C6 | C5 | 120.6° | 119.7° |
| C1 | C6 | C7 | 119.2° | 121.5° |
| C3 | C2 | H2 | 120.4° | 119.6° |
| C2 | C3 | C4 | 121.2° | 120.9° |
| C2 | C3 | H3 | 119.4° | 119.5° |
| C4 | C3 | H3 | 119.4° | 119.6° |
| C3 | C4 | C5 | 119.1° | 119.7° |
| C3 | C4 | H4 | 120.5° | 120.2° |
| C5 | C4 | H4 | 120.5° | 120.1° |
| C4 | C5 | C6 | 120.4° | 119.2° |
| C4 | C5 | C10 | 120.3° | 121.0° |
| C6 | C5 | C10 | 119.3° | 119.9° |
| C5 | C6 | C7 | 120.2° | 118.7° |
| C5 | C10 | C9 | 120.0° | 121.4° |
| C5 | C10 | H10 | 120.0° | 119.3° |
| C6 | C7 | C8 | 120.6° | 118.7° |
| C6 | C7 | C11 | 119.6° | 121.5° |
| C8 | C7 | C11 | 119.8° | 119.7° |
| C7 | C8 | C9 | 118.6° | 119.9° |
| C7 | C8 | C14 | 121.0° | 119.2° |
| C7 | C11 | C12 | 120.1° | 119.7° |
| C7 | C11 | H11 | 120.0° | 120.2° |
| C9 | C8 | C14 | 120.3° | 121.0° |
| C8 | C9 | C10 | 121.2° | 121.4° |
| C8 | C9 | H9 | 119.4° | 119.3° |
| C8 | C14 | C13 | 118.6° | 119.7° |
| C8 | C14 | H14 | 120.7° | 120.1° |
| C10 | C9 | H9 | 119.4° | 119.3° |
| C9 | C10 | H10 | 120.0° | 119.3° |
| C12 | C11 | H11 | 119.9° | 120.1° |
| C11 | C12 | C13 | 120.0° | 120.8° |
| C11 | C12 | H12 | 120.0° | 119.6° |
| C13 | C12 | H12 | 120.0° | 119.6° |
| C12 | C13 | C14 | 120.5° | 120.9° |
| C12 | C13 | H13 | 119.7° | 119.5° |
| C14 | C13 | H13 | 119.8° | 119.6° |
| C13 | C14 | H14 | 120.7° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | H3 | 179.7° | 179.8° |
| C2 | C1 | C6 | C5 | 1.0° | 0.0° |
| C2 | C1 | C6 | C7 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.7° | 0.0° |
| C6 | C1 | C2 | H2 | 179.3° | 179.9° |
| C1 | C6 | C5 | C4 | 0.9° | 0.0° |
| C1 | C6 | C5 | C7 | 178.9° | 180.0° |
| C1 | C6 | C5 | C10 | 179.6° | 180.0° |
| C1 | C6 | C7 | C8 | 179.2° | 180.0° |
| C1 | C6 | C7 | C11 | 0.3° | 0.0° |
| H1 | C1 | C2 | C3 | 179.4° | 180.0° |
| H1 | C1 | C2 | H2 | 0.7° | 0.1° |
| H1 | C1 | C6 | C5 | 179.0° | 180.0° |
| H1 | C1 | C6 | C7 | 0.1° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| H2 | C2 | C3 | C4 | 179.7° | 179.9° |
| H2 | C2 | C3 | H3 | 0.3° | 0.3° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C3 | C4 | C5 | C10 | 180.0° | 180.0° |
| H3 | C3 | C4 | C5 | 179.7° | 179.8° |
| H3 | C3 | C4 | H4 | 0.3° | 0.2° |
| C4 | C5 | C6 | C10 | 179.4° | 180.0° |
| C4 | C5 | C6 | C7 | 179.9° | 180.0° |
| C4 | C5 | C10 | C9 | 180.0° | 180.0° |
| C4 | C5 | C10 | H10 | 0.0° | 0.0° |
| H4 | C4 | C5 | C6 | 179.4° | 180.0° |
| H4 | C4 | C5 | C10 | 0.0° | 0.0° |
| C5 | C6 | C7 | C8 | 1.9° | 0.0° |
| C5 | C6 | C7 | C11 | 179.3° | 180.0° |
| C6 | C5 | C10 | C9 | 0.6° | 0.0° |
| C6 | C5 | C10 | H10 | 179.4° | 180.0° |
| C10 | C5 | C6 | C7 | 0.7° | 0.0° |
| C5 | C10 | C9 | C8 | 1.7° | 0.0° |
| C5 | C10 | C9 | H10 | 180.0° | 180.0° |
| C5 | C10 | C9 | H9 | 178.3° | 180.0° |
| C6 | C7 | C8 | C11 | 178.9° | 180.0° |
| C6 | C7 | C8 | C9 | 2.9° | 0.0° |
| C6 | C7 | C8 | C14 | 179.7° | 180.0° |
| C6 | C7 | C11 | C12 | 179.5° | 180.0° |
| C6 | C7 | C11 | H11 | 0.5° | 0.1° |
| C7 | C8 | C9 | C14 | 176.9° | 180.0° |
| C7 | C8 | C9 | C10 | 2.8° | 0.0° |
| C7 | C8 | C9 | H9 | 177.2° | 180.0° |
| C8 | C7 | C11 | C12 | 0.6° | 0.0° |
| C8 | C7 | C11 | H11 | 179.4° | 179.9° |
| C7 | C8 | C14 | C13 | 0.5° | 0.0° |
| C7 | C8 | C14 | H14 | 179.5° | 180.0° |
| C11 | C7 | C8 | C9 | 178.3° | 180.0° |
| C11 | C7 | C8 | C14 | 1.4° | 0.0° |
| C7 | C11 | C12 | H11 | 180.0° | 179.9° |
| C7 | C11 | C12 | C13 | 0.9° | 0.0° |
| C7 | C11 | C12 | H12 | 179.1° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | H10 | 178.3° | 180.0° |
| C9 | C8 | C14 | C13 | 177.4° | 180.0° |
| C9 | C8 | C14 | H14 | 2.6° | 0.0° |
| C14 | C8 | C9 | C10 | 179.7° | 180.0° |
| C14 | C8 | C9 | H9 | 0.3° | 0.0° |
| C8 | C14 | C13 | C12 | 1.1° | 0.0° |
| C8 | C14 | C13 | H14 | 180.0° | 180.0° |
| C8 | C14 | C13 | H13 | 178.9° | 180.0° |
| H9 | C9 | C10 | H10 | 1.7° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.8° | 0.0° |
| C11 | C12 | C13 | H13 | 178.2° | 180.0° |
| H11 | C11 | C12 | C13 | 179.0° | 179.9° |
| H11 | C11 | C12 | H12 | 1.0° | 0.1° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | H14 | 178.9° | 180.0° |
| H12 | C12 | C13 | C14 | 178.2° | 180.0° |
| H12 | C12 | C13 | H13 | 1.8° | 0.0° |
| H13 | C13 | C14 | H14 | 1.1° | 0.0° |
