PV4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O17 | C6 | sing | 1.36Å | 1.37Å | |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | O7 | sing | 1.36Å | 1.37Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| O7 | C8 | sing | 1.36Å | 1.37Å | |
| C8 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O17 | C6 | C5 | 122.4° | 120.1° |
| O17 | C6 | C1 | 119.1° | 120.1° |
| C6 | O17 | H17 | 109.5° | 114.0° |
| C5 | C6 | C1 | 118.5° | 119.9° |
| C6 | C5 | O7 | 120.0° | 120.1° |
| C6 | C5 | C4 | 119.8° | 119.9° |
| C6 | C1 | C2 | 121.4° | 120.0° |
| C6 | C1 | H1 | 119.3° | 120.0° |
| O7 | C5 | C4 | 120.2° | 120.0° |
| C5 | O7 | C8 | 116.2° | 118.1° |
| C5 | C4 | C3 | 121.4° | 120.0° |
| C5 | C4 | H4 | 119.3° | 120.0° |
| O7 | C8 | C13 | 119.3° | 120.1° |
| O7 | C8 | C9 | 121.9° | 120.0° |
| C13 | C8 | C9 | 118.7° | 119.9° |
| C8 | C13 | C12 | 121.0° | 119.9° |
| C8 | C13 | H13 | 119.5° | 120.0° |
| C8 | C9 | C10 | 120.3° | 119.9° |
| C8 | C9 | H9 | 119.8° | 120.0° |
| C13 | C12 | C11 | 120.0° | 120.1° |
| C12 | C13 | H13 | 119.5° | 120.1° |
| C13 | C12 | H12 | 120.0° | 119.9° |
| C12 | C11 | C10 | 119.4° | 120.1° |
| C11 | C12 | H12 | 120.0° | 120.0° |
| C12 | C11 | H11 | 120.3° | 119.9° |
| C11 | C10 | C9 | 120.6° | 120.0° |
| C10 | C11 | H11 | 120.3° | 119.9° |
| C11 | C10 | H10 | 119.7° | 120.0° |
| C10 | C9 | H9 | 119.9° | 120.0° |
| C9 | C10 | H10 | 119.7° | 120.0° |
| C4 | C3 | C2 | 118.3° | 120.2° |
| C3 | C4 | H4 | 119.3° | 120.0° |
| C4 | C3 | H3 | 120.8° | 119.9° |
| C3 | C2 | C1 | 120.4° | 120.2° |
| C3 | C2 | C14 | 122.3° | 119.9° |
| C2 | C3 | H3 | 120.8° | 119.9° |
| C1 | C2 | C14 | 117.2° | 119.9° |
| C2 | C1 | H1 | 119.3° | 120.0° |
| C2 | C14 | C15 | 105.9° | 109.5° |
| C2 | C14 | H141 | 110.3° | 109.4° |
| C2 | C14 | H142 | 110.4° | 109.5° |
| C14 | C15 | C16 | 110.2° | 109.5° |
| C15 | C14 | H141 | 110.4° | 109.5° |
| C15 | C14 | H142 | 110.4° | 109.5° |
| C14 | C15 | H151 | 109.3° | 109.5° |
| C14 | C15 | H152 | 109.3° | 109.4° |
| C16 | C15 | H151 | 109.3° | 109.5° |
| C16 | C15 | H152 | 109.3° | 109.5° |
| C15 | C16 | H161 | 109.5° | 109.5° |
| C15 | C16 | H162 | 109.5° | 109.5° |
| C15 | C16 | H163 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.4° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H161 | C16 | H163 | 109.4° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O17 | C6 | C5 | C1 | 178.9° | 179.8° |
| O17 | C6 | C5 | O7 | 0.1° | 0.1° |
| O17 | C6 | C5 | C4 | 177.8° | 180.0° |
| O17 | C6 | C1 | C2 | 178.5° | 179.7° |
| O17 | C6 | C1 | H1 | 1.5° | 0.0° |
| C6 | C5 | O7 | C4 | 177.6° | 179.9° |
| C6 | C5 | O7 | C8 | 79.0° | 179.5° |
| C6 | C5 | C4 | C3 | 4.1° | 0.1° |
| C5 | C6 | C1 | C2 | 2.5° | 0.5° |
| C5 | C6 | O17 | H17 | 180.0° | 90.0° |
| C5 | C6 | C1 | H1 | 177.5° | 179.8° |
| C6 | C5 | C4 | H4 | 175.9° | 180.0° |
| C1 | C6 | C5 | O7 | 179.1° | 179.7° |
| C1 | C6 | C5 | C4 | 3.3° | 0.2° |
| C6 | C1 | C2 | C3 | 2.4° | 0.5° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | C14 | 178.5° | 179.7° |
| C1 | C6 | O17 | H17 | 1.1° | 90.2° |
| C5 | O7 | C8 | C13 | 165.5° | 90.0° |
| C5 | O7 | C8 | C9 | 14.3° | 90.2° |
| O7 | C5 | C4 | C3 | 178.3° | 180.0° |
| O7 | C5 | C4 | H4 | 1.7° | 0.1° |
| C4 | C5 | O7 | C8 | 103.3° | 0.6° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 3.9° | 0.0° |
| C5 | C4 | C3 | H3 | 176.1° | 180.0° |
| O7 | C8 | C13 | C9 | 179.8° | 179.8° |
| O7 | C8 | C13 | C12 | 179.8° | 180.0° |
| O7 | C8 | C9 | C10 | 178.4° | 179.8° |
| O7 | C8 | C13 | H13 | 0.2° | 0.1° |
| O7 | C8 | C9 | H9 | 1.6° | 0.1° |
| C8 | C13 | C12 | H13 | 180.0° | 179.9° |
| C8 | C13 | C12 | C11 | 0.8° | 0.0° |
| C13 | C8 | C9 | C10 | 1.4° | 0.5° |
| C13 | C8 | C9 | H9 | 178.6° | 179.7° |
| C8 | C13 | C12 | H12 | 179.2° | 180.0° |
| C9 | C8 | C13 | C12 | 0.0° | 0.2° |
| C8 | C9 | C10 | C11 | 2.0° | 0.4° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C9 | C8 | C13 | H13 | 180.0° | 179.8° |
| C8 | C9 | C10 | H10 | 178.0° | 179.7° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.2° | 0.1° |
| C13 | C12 | C11 | H11 | 179.9° | 180.0° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 1.2° | 0.1° |
| C11 | C12 | C13 | H13 | 179.2° | 179.9° |
| C12 | C11 | C10 | H10 | 178.8° | 180.0° |
| C11 | C10 | C9 | H10 | 180.0° | 179.9° |
| C11 | C10 | C9 | H9 | 178.0° | 179.7° |
| C10 | C11 | C12 | H12 | 179.8° | 179.9° |
| C9 | C10 | C11 | H11 | 178.8° | 179.8° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 3.0° | 0.3° |
| C4 | C3 | C2 | C14 | 179.0° | 180.0° |
| C3 | C2 | C1 | C14 | 176.2° | 179.7° |
| C3 | C2 | C14 | C15 | 97.7° | 90.0° |
| C3 | C2 | C1 | H1 | 177.6° | 179.8° |
| C2 | C3 | C4 | H4 | 176.1° | 180.0° |
| C3 | C2 | C14 | H141 | 142.8° | 150.0° |
| C3 | C2 | C14 | H142 | 21.8° | 30.0° |
| C1 | C2 | C14 | C15 | 78.4° | 89.7° |
| C1 | C2 | C3 | H3 | 177.0° | 179.7° |
| C1 | C2 | C14 | H141 | 41.1° | 30.3° |
| C1 | C2 | C14 | H142 | 162.1° | 150.3° |
| C2 | C14 | C15 | H141 | 119.4° | 120.0° |
| C2 | C14 | C15 | H142 | 119.5° | 120.0° |
| C2 | C14 | C15 | C16 | 136.5° | 180.0° |
| C14 | C2 | C1 | H1 | 1.4° | 0.1° |
| C14 | C2 | C3 | H3 | 1.1° | 0.0° |
| C2 | C14 | H141 | H142 | 121.6° | 120.0° |
| C2 | C14 | C15 | H151 | 16.4° | 60.0° |
| C2 | C14 | C15 | H152 | 103.4° | 60.0° |
| C14 | C15 | C16 | H151 | 120.1° | 120.0° |
| C14 | C15 | C16 | H152 | 120.1° | 119.9° |
| C15 | C14 | H141 | H142 | 121.7° | 120.0° |
| C14 | C15 | H151 | H152 | 119.7° | 120.0° |
| C14 | C15 | C16 | H161 | 180.0° | 180.0° |
| C14 | C15 | C16 | H162 | 60.0° | 60.0° |
| C14 | C15 | C16 | H163 | 60.0° | 60.0° |
| C16 | C15 | C14 | H141 | 104.1° | 60.0° |
| C16 | C15 | C14 | H142 | 17.0° | 60.0° |
| C16 | C15 | H151 | H152 | 119.7° | 120.0° |
| C15 | C16 | H161 | H162 | 120.0° | 120.0° |
| C15 | C16 | H161 | H163 | 120.0° | 120.0° |
| C15 | C16 | H162 | H163 | 120.0° | 120.0° |
| H4 | C4 | C3 | H3 | 3.9° | 0.0° |
| H13 | C13 | C12 | H12 | 0.8° | 0.1° |
| H9 | C9 | C10 | H10 | 2.0° | 0.2° |
| H12 | C12 | C11 | H11 | 0.1° | 0.0° |
| H11 | C11 | C10 | H10 | 1.3° | 0.1° |
| H141 | C14 | C15 | H151 | 135.8° | 180.0° |
| H141 | C14 | C15 | H152 | 16.0° | 60.0° |
| H142 | C14 | C15 | H151 | 103.1° | 60.0° |
| H142 | C14 | C15 | H152 | 137.1° | 180.0° |
| H151 | C15 | C16 | H161 | 59.9° | 60.0° |
| H151 | C15 | C16 | H162 | 179.9° | 180.0° |
| H151 | C15 | C16 | H163 | 60.1° | 60.0° |
| H152 | C15 | C16 | H161 | 59.9° | 60.0° |
| H152 | C15 | C16 | H162 | 60.1° | 59.9° |
| H152 | C15 | C16 | H163 | 179.9° | 180.0° |
| H161 | C16 | H162 | H163 | 120.0° | 120.0° |
