XPV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.23Å | |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C | O1 | sing | 1.34Å | 1.32Å | |
| C2 | C3 | doub | 1.34Å | 1.34Å | Aromatic |
| C2 | C15 | sing | 1.47Å | 1.44Å | Aromatic |
| C3 | O2 | sing | 1.34Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.37Å | 1.38Å | Aromatic |
| C15 | C4 | sing | 1.41Å | 1.39Å | Aromatic |
| C13 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| O2 | C4 | sing | 1.35Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.48Å | |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| O1 | H6 | sing | 0.97Å | 0.95Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 122.5° | 120.0° |
| O | C | O1 | 124.8° | 120.0° |
| C | C1 | C2 | 111.7° | 109.5° |
| C1 | C | O1 | 112.6° | 120.0° |
| C | C1 | H7 | 108.9° | 109.5° |
| C | C1 | H8 | 108.9° | 109.5° |
| C1 | C2 | C3 | 128.2° | 126.9° |
| C1 | C2 | C15 | 126.0° | 126.9° |
| C2 | C1 | H7 | 108.9° | 109.5° |
| C2 | C1 | H8 | 108.9° | 109.5° |
| C | O1 | H6 | 109.5° | 117.0° |
| C3 | C2 | C15 | 105.6° | 106.2° |
| C2 | C3 | O2 | 112.7° | 110.2° |
| C2 | C3 | H9 | 123.6° | 124.8° |
| C2 | C15 | C14 | 135.4° | 134.2° |
| C2 | C15 | C4 | 106.0° | 105.4° |
| C3 | O2 | C4 | 105.2° | 110.9° |
| O2 | C3 | H9 | 123.6° | 125.0° |
| C15 | C14 | C13 | 119.4° | 119.9° |
| C14 | C15 | C4 | 118.5° | 120.4° |
| C15 | C14 | H5 | 120.3° | 120.1° |
| C14 | C13 | C6 | 121.8° | 120.2° |
| C14 | C13 | H4 | 119.1° | 119.9° |
| C13 | C14 | H5 | 120.3° | 120.1° |
| C15 | C4 | O2 | 110.4° | 107.3° |
| C15 | C4 | C5 | 123.2° | 119.3° |
| C13 | C6 | C5 | 118.8° | 120.4° |
| C13 | C6 | C7 | 120.8° | 119.7° |
| C6 | C13 | H4 | 119.1° | 119.9° |
| O2 | C4 | C5 | 126.4° | 133.4° |
| C4 | C5 | C6 | 118.2° | 119.8° |
| C4 | C5 | H10 | 120.9° | 120.1° |
| C5 | C6 | C7 | 120.4° | 119.8° |
| C6 | C5 | H10 | 120.9° | 120.1° |
| C6 | C7 | C8 | 120.6° | 120.1° |
| C6 | C7 | C12 | 120.9° | 120.1° |
| C7 | C8 | C9 | 120.7° | 119.9° |
| C8 | C7 | C12 | 118.5° | 119.8° |
| C7 | C8 | H11 | 119.7° | 120.1° |
| C8 | C9 | C10 | 120.2° | 120.1° |
| C9 | C8 | H11 | 119.7° | 120.0° |
| C8 | C9 | H12 | 119.9° | 119.9° |
| C7 | C12 | C11 | 120.8° | 119.9° |
| C7 | C12 | H3 | 119.6° | 120.1° |
| C9 | C10 | C11 | 120.0° | 120.2° |
| C9 | C10 | H1 | 120.0° | 119.9° |
| C10 | C9 | H12 | 119.9° | 120.0° |
| C12 | C11 | C10 | 119.8° | 120.1° |
| C12 | C11 | H2 | 120.1° | 119.9° |
| C11 | C12 | H3 | 119.6° | 120.0° |
| C11 | C10 | H1 | 120.0° | 119.9° |
| C10 | C11 | H2 | 120.1° | 119.9° |
| H7 | C1 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | O1 | 177.5° | 180.0° |
| O | C | C1 | C2 | 85.9° | 0.0° |
| O | C | O1 | H6 | 0.0° | 0.1° |
| O | C | C1 | H7 | 153.8° | 120.0° |
| O | C | C1 | H8 | 34.5° | 120.0° |
| C | C1 | C2 | H7 | 120.3° | 120.1° |
| C | C1 | C2 | H8 | 120.3° | 120.0° |
| C | C1 | C2 | C3 | 50.3° | 95.0° |
| C | C1 | C2 | C15 | 123.6° | 85.0° |
| C1 | C | O1 | H6 | 177.4° | 179.9° |
| C | C1 | H7 | H8 | 119.0° | 120.0° |
| C2 | C1 | C | O1 | 91.6° | 180.0° |
| C1 | C2 | C3 | C15 | 174.8° | 180.0° |
| C1 | C2 | C3 | O2 | 174.2° | 180.0° |
| C1 | C2 | C15 | C14 | 4.7° | 0.0° |
| C1 | C2 | C15 | C4 | 173.9° | 179.9° |
| C2 | C1 | H7 | H8 | 119.0° | 120.0° |
| C1 | C2 | C3 | H9 | 5.8° | 0.0° |
| O1 | C | C1 | H7 | 28.7° | 59.9° |
| O1 | C | C1 | H8 | 148.1° | 60.0° |
| C2 | C3 | O2 | H9 | 180.0° | 180.0° |
| C3 | C2 | C15 | C14 | 179.7° | 180.0° |
| C3 | C2 | C15 | C4 | 1.1° | 0.1° |
| C2 | C3 | O2 | C4 | 0.1° | 0.0° |
| C3 | C2 | C1 | H7 | 170.6° | 25.1° |
| C3 | C2 | C1 | H8 | 70.1° | 145.0° |
| C15 | C2 | C3 | O2 | 0.6° | 0.0° |
| C2 | C15 | C14 | C4 | 178.5° | 179.9° |
| C2 | C15 | C14 | C13 | 177.9° | 180.0° |
| C2 | C15 | C4 | O2 | 1.2° | 0.1° |
| C2 | C15 | C4 | C5 | 177.2° | 180.0° |
| C2 | C15 | C14 | H5 | 2.1° | 0.1° |
| C15 | C2 | C1 | H7 | 3.3° | 154.9° |
| C15 | C2 | C1 | H8 | 116.1° | 35.0° |
| C15 | C2 | C3 | H9 | 179.4° | 180.0° |
| C3 | O2 | C4 | C15 | 0.8° | 0.1° |
| C3 | O2 | C4 | C5 | 177.5° | 180.0° |
| C15 | C14 | C13 | H5 | 180.0° | 179.9° |
| C15 | C14 | C13 | C6 | 1.0° | 0.0° |
| C14 | C15 | C4 | O2 | 179.9° | 180.0° |
| C14 | C15 | C4 | C5 | 1.8° | 0.0° |
| C15 | C14 | C13 | H4 | 178.9° | 180.0° |
| C13 | C14 | C15 | C4 | 0.7° | 0.1° |
| C14 | C13 | C6 | H4 | 180.0° | 179.9° |
| C14 | C13 | C6 | C5 | 1.8° | 0.0° |
| C14 | C13 | C6 | C7 | 175.7° | 180.0° |
| C15 | C4 | O2 | C5 | 178.3° | 179.9° |
| C15 | C4 | C5 | C6 | 1.0° | 0.0° |
| C4 | C15 | C14 | H5 | 179.3° | 180.0° |
| C15 | C4 | C5 | H10 | 179.0° | 180.0° |
| C13 | C6 | C5 | C4 | 0.7° | 0.0° |
| C13 | C6 | C5 | C7 | 177.5° | 180.0° |
| C13 | C6 | C7 | C8 | 39.4° | 180.0° |
| C13 | C6 | C7 | C12 | 138.8° | 0.0° |
| C6 | C13 | C14 | H5 | 179.0° | 180.0° |
| C13 | C6 | C5 | H10 | 179.3° | 180.0° |
| O2 | C4 | C5 | C6 | 179.1° | 179.9° |
| C4 | O2 | C3 | H9 | 179.9° | 180.0° |
| O2 | C4 | C5 | H10 | 0.9° | 0.1° |
| C4 | C5 | C6 | H10 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 176.7° | 180.0° |
| C5 | C6 | C7 | C8 | 143.2° | 0.0° |
| C5 | C6 | C7 | C12 | 38.6° | 180.0° |
| C5 | C6 | C13 | H4 | 178.2° | 179.9° |
| C6 | C7 | C8 | C12 | 178.2° | 180.0° |
| C6 | C7 | C8 | C9 | 178.1° | 179.7° |
| C6 | C7 | C12 | C11 | 178.4° | 180.0° |
| C6 | C7 | C12 | H3 | 1.6° | 0.0° |
| C7 | C6 | C13 | H4 | 4.3° | 0.0° |
| C7 | C6 | C5 | H10 | 3.3° | 0.0° |
| C6 | C7 | C8 | H11 | 1.9° | 0.0° |
| C7 | C8 | C9 | H11 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 0.3° | 0.5° |
| C8 | C7 | C12 | C11 | 0.2° | 0.0° |
| C8 | C7 | C12 | H3 | 179.8° | 180.0° |
| C7 | C8 | C9 | H12 | 179.6° | 180.0° |
| C9 | C8 | C7 | C12 | 0.2° | 0.3° |
| C8 | C9 | C10 | H12 | 180.0° | 179.5° |
| C8 | C9 | C10 | C11 | 0.2° | 0.5° |
| C8 | C9 | C10 | H1 | 179.8° | 179.7° |
| C7 | C12 | C11 | H3 | 180.0° | 180.0° |
| C7 | C12 | C11 | C10 | 0.3° | 0.0° |
| C7 | C12 | C11 | H2 | 179.7° | 180.0° |
| C12 | C7 | C8 | H11 | 179.8° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.2° |
| C9 | C10 | C11 | H1 | 180.0° | 179.8° |
| C9 | C10 | C11 | H2 | 179.9° | 179.8° |
| C10 | C9 | C8 | H11 | 179.7° | 179.7° |
| C12 | C11 | C10 | H2 | 180.0° | 180.0° |
| C12 | C11 | C10 | H1 | 179.9° | 180.0° |
| C10 | C11 | C12 | H3 | 179.7° | 180.0° |
| C11 | C10 | C9 | H12 | 179.8° | 180.0° |
| H1 | C10 | C11 | H2 | 0.1° | 0.0° |
| H1 | C10 | C9 | H12 | 0.2° | 0.2° |
| H2 | C11 | C12 | H3 | 0.3° | 0.0° |
| H4 | C13 | C14 | H5 | 1.0° | 0.1° |
| H11 | C8 | C9 | H12 | 0.4° | 0.2° |
