5PP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O17 | C6 | sing | 1.36Å | 1.31Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å | |
| C6 | C5 | doub | 1.39Å | 1.45Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | O7 | sing | 1.36Å | 1.38Å | |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| O7 | C8 | sing | 1.36Å | 1.38Å | |
| C8 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C14 | sing | 1.51Å | 1.52Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.53Å | 1.55Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | O17 | H17 | 109.5° | 106.8° |
| O17 | C6 | C5 | 113.9° | 120.1° |
| O17 | C6 | C1 | 123.2° | 120.1° |
| C5 | C6 | C1 | 119.3° | 119.8° |
| C6 | C5 | O7 | 114.9° | 120.1° |
| C6 | C5 | C4 | 119.4° | 119.9° |
| C6 | C1 | C2 | 119.4° | 120.0° |
| C6 | C1 | H1 | 120.3° | 119.9° |
| O7 | C5 | C4 | 124.5° | 120.1° |
| C5 | O7 | C8 | 121.3° | 106.8° |
| C5 | C4 | C3 | 119.9° | 120.0° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| O7 | C8 | C13 | 119.0° | 120.1° |
| O7 | C8 | C9 | 118.8° | 120.0° |
| C13 | C8 | C9 | 119.6° | 119.9° |
| C8 | C13 | C12 | 119.8° | 119.9° |
| C8 | C13 | H13 | 120.1° | 120.0° |
| C8 | C9 | C10 | 120.3° | 119.9° |
| C8 | C9 | H9 | 119.9° | 120.0° |
| C12 | C13 | H13 | 120.1° | 120.0° |
| C13 | C12 | C11 | 119.9° | 120.1° |
| C13 | C12 | H12 | 120.1° | 120.0° |
| C11 | C12 | H12 | 120.1° | 119.9° |
| C12 | C11 | C10 | 120.5° | 120.1° |
| C12 | C11 | H11 | 119.8° | 120.0° |
| C10 | C11 | H11 | 119.7° | 119.9° |
| C11 | C10 | C9 | 119.7° | 120.0° |
| C11 | C10 | H10 | 120.1° | 119.9° |
| C9 | C10 | H10 | 120.1° | 120.0° |
| C10 | C9 | H9 | 119.8° | 120.0° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C4 | C3 | C2 | 119.7° | 120.1° |
| C4 | C3 | H3 | 120.2° | 120.0° |
| C2 | C3 | H3 | 120.2° | 119.9° |
| C3 | C2 | C1 | 121.4° | 120.2° |
| C3 | C2 | C14 | 118.3° | 119.9° |
| C1 | C2 | C14 | 119.5° | 119.9° |
| C2 | C1 | H1 | 120.3° | 120.1° |
| C2 | C14 | C15 | 108.9° | 109.4° |
| C2 | C14 | H141 | 109.8° | 109.5° |
| C2 | C14 | H142 | 109.7° | 109.5° |
| C15 | C14 | H141 | 109.8° | 109.5° |
| C15 | C14 | H142 | 109.7° | 109.5° |
| C14 | C15 | C16 | 117.0° | 109.5° |
| C14 | C15 | H151 | 105.3° | 109.5° |
| C14 | C15 | H152 | 107.0° | 109.5° |
| H141 | C14 | H142 | 109.0° | 109.5° |
| C16 | C15 | H151 | 105.3° | 109.4° |
| C16 | C15 | H152 | 107.1° | 109.4° |
| C15 | C16 | C17 | 111.6° | 109.5° |
| C15 | C16 | H161 | 108.3° | 109.5° |
| C15 | C16 | H162 | 108.7° | 109.4° |
| H151 | C15 | H152 | 115.6° | 109.5° |
| C17 | C16 | H161 | 108.3° | 109.5° |
| C17 | C16 | H162 | 108.8° | 109.5° |
| C16 | C17 | C18 | 118.3° | 109.5° |
| C16 | C17 | H171 | 104.5° | 109.4° |
| C16 | C17 | H172 | 106.6° | 109.5° |
| H161 | C16 | H162 | 111.1° | 109.4° |
| C18 | C17 | H171 | 104.6° | 109.5° |
| C18 | C17 | H172 | 106.6° | 109.5° |
| C17 | C18 | H181 | 109.5° | 109.5° |
| C17 | C18 | H182 | 109.5° | 109.5° |
| C17 | C18 | H183 | 109.5° | 109.5° |
| H171 | C17 | H172 | 116.7° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H181 | C18 | H183 | 109.5° | 109.4° |
| H182 | C18 | H183 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O17 | C6 | C5 | C1 | 159.2° | 179.7° |
| O17 | C6 | C5 | O7 | 11.5° | 0.0° |
| O17 | C6 | C5 | C4 | 156.6° | 180.0° |
| O17 | C6 | C1 | C2 | 162.8° | 179.7° |
| O17 | C6 | C1 | H1 | 17.2° | 0.2° |
| H17 | O17 | C6 | C5 | 128.4° | 90.0° |
| H17 | O17 | C6 | C1 | 73.3° | 89.7° |
| C6 | C5 | O7 | C4 | 167.5° | 180.0° |
| C6 | C5 | O7 | C8 | 122.0° | 174.5° |
| C6 | C5 | C4 | C3 | 5.4° | 0.0° |
| C6 | C5 | C4 | H4 | 174.6° | 180.0° |
| C5 | C6 | C1 | C2 | 5.6° | 0.5° |
| C5 | C6 | C1 | H1 | 174.4° | 180.0° |
| C1 | C6 | C5 | O7 | 170.7° | 179.7° |
| C1 | C6 | C5 | C4 | 2.6° | 0.2° |
| C6 | C1 | C2 | C3 | 11.2° | 0.6° |
| C6 | C1 | C2 | H1 | 180.0° | 179.5° |
| C6 | C1 | C2 | C14 | 179.3° | 179.8° |
| C5 | O7 | C8 | C13 | 58.3° | 93.4° |
| C5 | O7 | C8 | C9 | 139.8° | 86.8° |
| O7 | C5 | C4 | C3 | 172.3° | 180.0° |
| O7 | C5 | C4 | H4 | 7.7° | 0.0° |
| C4 | C5 | O7 | C8 | 70.6° | 5.6° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| O7 | C8 | C13 | C9 | 161.8° | 179.7° |
| O7 | C8 | C13 | C12 | 166.4° | 180.0° |
| O7 | C8 | C13 | H13 | 13.6° | 0.1° |
| O7 | C8 | C9 | C10 | 167.1° | 179.8° |
| O7 | C8 | C9 | H9 | 12.8° | 0.2° |
| C8 | C13 | C12 | H13 | 180.0° | 179.9° |
| C8 | C13 | C12 | C11 | 2.0° | 0.0° |
| C8 | C13 | C12 | H12 | 178.0° | 180.0° |
| C13 | C8 | C9 | C10 | 5.3° | 0.5° |
| C13 | C8 | C9 | H9 | 174.7° | 180.0° |
| C9 | C8 | C13 | C12 | 4.6° | 0.2° |
| C9 | C8 | C13 | H13 | 175.4° | 179.8° |
| C8 | C9 | C10 | C11 | 3.5° | 0.5° |
| C8 | C9 | C10 | H9 | 180.0° | 179.5° |
| C8 | C9 | C10 | H10 | 176.5° | 179.7° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.2° | 0.0° |
| C13 | C12 | C11 | H11 | 179.8° | 180.0° |
| H13 | C13 | C12 | C11 | 178.0° | 180.0° |
| H13 | C13 | C12 | H12 | 2.0° | 0.0° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.9° | 0.3° |
| C12 | C11 | C10 | H10 | 179.1° | 179.9° |
| H12 | C12 | C11 | C10 | 179.8° | 179.9° |
| H12 | C12 | C11 | H11 | 0.2° | 0.0° |
| C11 | C10 | C9 | H10 | 180.0° | 179.7° |
| C11 | C10 | C9 | H9 | 176.5° | 179.9° |
| H11 | C11 | C10 | C9 | 179.1° | 179.8° |
| H11 | C11 | C10 | H10 | 0.9° | 0.0° |
| H10 | C10 | C9 | H9 | 3.5° | 0.2° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 8.4° | 0.3° |
| C4 | C3 | C2 | C14 | 178.0° | 180.0° |
| H4 | C4 | C3 | C2 | 179.9° | 180.0° |
| H4 | C4 | C3 | H3 | 0.1° | 0.0° |
| C3 | C2 | C1 | C14 | 169.5° | 179.7° |
| C3 | C2 | C1 | H1 | 168.8° | 179.9° |
| C3 | C2 | C14 | C15 | 110.1° | 90.0° |
| C3 | C2 | C14 | H141 | 10.1° | 30.0° |
| C3 | C2 | C14 | H142 | 129.9° | 150.0° |
| H3 | C3 | C2 | C1 | 171.6° | 179.7° |
| H3 | C3 | C2 | C14 | 2.0° | 0.1° |
| C1 | C2 | C14 | C15 | 80.1° | 90.3° |
| C1 | C2 | C14 | H141 | 159.7° | 149.7° |
| C1 | C2 | C14 | H142 | 39.9° | 29.7° |
| C14 | C2 | C1 | H1 | 0.7° | 0.3° |
| C2 | C14 | C15 | H141 | 120.2° | 120.0° |
| C2 | C14 | C15 | H142 | 120.0° | 120.0° |
| C2 | C14 | H141 | H142 | 120.2° | 120.0° |
| C2 | C14 | C15 | C16 | 111.8° | 180.0° |
| C2 | C14 | C15 | H151 | 131.7° | 60.0° |
| C2 | C14 | C15 | H152 | 8.3° | 60.0° |
| C15 | C14 | H141 | H142 | 120.2° | 120.0° |
| C14 | C15 | C16 | H151 | 116.5° | 120.1° |
| C14 | C15 | C16 | H152 | 120.0° | 120.0° |
| C14 | C15 | H151 | H152 | 117.8° | 120.0° |
| C14 | C15 | C16 | C17 | 144.4° | NaN° |
| C14 | C15 | C16 | H161 | 25.3° | 59.9° |
| C14 | C15 | C16 | H162 | 95.6° | 60.0° |
| H141 | C14 | C15 | C16 | 8.5° | 60.0° |
| H141 | C14 | C15 | H151 | 108.0° | 180.0° |
| H141 | C14 | C15 | H152 | 128.5° | 60.0° |
| H142 | C14 | C15 | C16 | 128.2° | 60.0° |
| H142 | C14 | C15 | H151 | 11.7° | 60.0° |
| H142 | C14 | C15 | H152 | 111.7° | 180.0° |
| C16 | C15 | H151 | H152 | 117.9° | 119.9° |
| C15 | C16 | C17 | H161 | 119.1° | 120.1° |
| C15 | C16 | C17 | H162 | 120.0° | 120.0° |
| C15 | C16 | H161 | H162 | 119.4° | 119.9° |
| C15 | C16 | C17 | C18 | 98.4° | 180.0° |
| C15 | C16 | C17 | H171 | 145.8° | 60.0° |
| C15 | C16 | C17 | H172 | 21.6° | 60.0° |
| H151 | C15 | C16 | C17 | 99.1° | 59.9° |
| H151 | C15 | C16 | H161 | 141.8° | 180.0° |
| H151 | C15 | C16 | H162 | 20.9° | 60.1° |
| H152 | C15 | C16 | C17 | 24.4° | 60.0° |
| H152 | C15 | C16 | H161 | 94.7° | 60.0° |
| H152 | C15 | C16 | H162 | 144.4° | 179.9° |
| C17 | C16 | H161 | H162 | 119.4° | 120.0° |
| C16 | C17 | C18 | H171 | 115.8° | 120.0° |
| C16 | C17 | C18 | H172 | 120.0° | 120.0° |
| C16 | C17 | H171 | H172 | 117.5° | 120.0° |
| C16 | C17 | C18 | H181 | 64.0° | 60.0° |
| C16 | C17 | C18 | H182 | 56.0° | 60.0° |
| C16 | C17 | C18 | H183 | 176.0° | 180.0° |
| H161 | C16 | C17 | C18 | 20.7° | 60.0° |
| H161 | C16 | C17 | H171 | 95.1° | 180.0° |
| H161 | C16 | C17 | H172 | 140.7° | 60.0° |
| H162 | C16 | C17 | C18 | 141.6° | 60.0° |
| H162 | C16 | C17 | H171 | 25.8° | 60.0° |
| H162 | C16 | C17 | H172 | 98.4° | 180.0° |
| C18 | C17 | H171 | H172 | 117.5° | 120.0° |
| C17 | C18 | H181 | H182 | 120.0° | 120.0° |
| C17 | C18 | H181 | H183 | 120.0° | 120.0° |
| C17 | C18 | H182 | H183 | 120.0° | 120.0° |
| H171 | C17 | C18 | H181 | 179.8° | 59.9° |
| H171 | C17 | C18 | H182 | 59.7° | 180.0° |
| H171 | C17 | C18 | H183 | 60.2° | 60.0° |
| H172 | C17 | C18 | H181 | 56.0° | 180.0° |
| H172 | C17 | C18 | H182 | 176.1° | 60.0° |
| H172 | C17 | C18 | H183 | 64.0° | 60.0° |
| H181 | C18 | H182 | H183 | 120.0° | 120.0° |
