8PS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C14 | sing | 1.51Å | 1.49Å | |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.39Å | 1.47Å | Aromatic |
| C5 | O7 | sing | 1.36Å | 1.36Å | |
| C6 | O17 | sing | 1.36Å | 1.33Å | |
| C8 | C9 | sing | 1.39Å | 1.37Å | Aromatic |
| C8 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | O7 | sing | 1.36Å | 1.35Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.50Å | |
| 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 | 1.54Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.58Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.57Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.0° | 120.0° |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | 122.0° | 120.2° |
| C1 | C2 | C14 | 118.6° | 119.9° |
| C6 | C1 | H1 | 120.0° | 120.0° |
| C1 | C6 | C5 | 117.8° | 119.8° |
| C1 | C6 | O17 | 123.2° | 120.1° |
| C3 | C2 | C14 | 117.8° | 119.9° |
| C2 | C3 | C4 | 119.5° | 120.2° |
| C2 | C3 | H3 | 120.2° | 119.9° |
| C2 | C14 | C15 | 104.7° | 109.5° |
| C2 | C14 | H141 | 112.1° | 109.5° |
| C2 | C14 | H142 | 111.1° | 109.5° |
| C4 | C3 | H3 | 120.3° | 119.9° |
| C3 | C4 | C5 | 118.6° | 120.0° |
| C3 | C4 | H4 | 120.7° | 120.0° |
| C5 | C4 | H4 | 120.7° | 120.0° |
| C4 | C5 | C6 | 120.9° | 119.9° |
| C4 | C5 | O7 | 123.3° | 120.1° |
| C6 | C5 | O7 | 115.3° | 120.0° |
| C5 | C6 | O17 | 118.4° | 120.1° |
| C5 | O7 | C8 | 123.8° | 106.8° |
| C6 | O17 | H17 | 109.5° | 106.8° |
| C9 | C8 | C13 | 120.3° | 119.8° |
| C9 | C8 | O7 | 114.9° | 120.0° |
| C8 | C9 | C10 | 119.6° | 120.0° |
| C8 | C9 | H9 | 120.2° | 120.0° |
| C13 | C8 | O7 | 122.8° | 120.1° |
| C8 | C13 | C12 | 119.1° | 120.0° |
| C8 | C13 | H13 | 120.4° | 120.0° |
| C10 | C9 | H9 | 120.2° | 120.0° |
| C9 | C10 | C11 | 119.7° | 120.1° |
| C9 | C10 | H10 | 120.2° | 120.0° |
| C11 | C10 | H10 | 120.2° | 120.0° |
| C10 | C11 | C12 | 120.8° | 120.1° |
| C10 | C11 | H11 | 119.6° | 120.0° |
| C12 | C11 | H11 | 119.6° | 119.9° |
| C11 | C12 | C13 | 119.1° | 120.0° |
| C11 | C12 | H12 | 120.4° | 120.0° |
| C13 | C12 | H12 | 120.5° | 119.9° |
| C12 | C13 | H13 | 120.5° | 120.0° |
| C15 | C14 | H141 | 112.1° | 109.4° |
| C15 | C14 | H142 | 111.1° | 109.5° |
| C14 | C15 | C16 | 115.1° | 109.5° |
| C14 | C15 | H151 | 106.4° | 109.5° |
| C14 | C15 | H152 | 107.6° | 109.5° |
| H141 | C14 | H142 | 105.8° | 109.5° |
| C16 | C15 | H151 | 106.3° | 109.4° |
| C16 | C15 | H152 | 107.7° | 109.5° |
| C15 | C16 | C17 | 108.4° | 109.5° |
| C15 | C16 | H161 | 110.1° | 109.4° |
| C15 | C16 | H162 | 109.9° | 109.5° |
| H151 | C15 | H152 | 114.0° | 109.6° |
| C17 | C16 | H161 | 110.1° | 109.5° |
| C17 | C16 | H162 | 109.8° | 109.5° |
| C16 | C17 | C18 | 117.6° | 109.5° |
| C16 | C17 | H171 | 104.9° | 109.5° |
| C16 | C17 | H172 | 106.8° | 109.5° |
| H161 | C16 | H162 | 108.6° | 109.4° |
| C18 | C17 | H171 | 105.0° | 109.5° |
| C18 | C17 | H172 | 106.9° | 109.5° |
| C17 | C18 | C19 | 108.5° | 109.5° |
| C17 | C18 | H181 | 110.0° | 109.5° |
| C17 | C18 | H182 | 109.8° | 109.4° |
| H171 | C17 | H172 | 116.1° | 109.4° |
| C19 | C18 | H181 | 110.0° | 109.5° |
| C19 | C18 | H182 | 109.8° | 109.5° |
| C18 | C19 | C20 | 113.8° | 109.5° |
| C18 | C19 | H191 | 107.1° | 109.5° |
| C18 | C19 | H192 | 108.1° | 109.5° |
| H181 | C18 | H182 | 108.7° | 109.5° |
| C20 | C19 | H191 | 107.1° | 109.5° |
| C20 | C19 | H192 | 108.0° | 109.5° |
| C19 | C20 | C21 | 111.9° | 109.5° |
| C19 | C20 | H201 | 108.1° | 109.5° |
| C19 | C20 | H202 | 108.7° | 109.5° |
| H191 | C19 | H192 | 112.9° | 109.4° |
| C21 | C20 | H201 | 108.1° | 109.5° |
| C21 | C20 | H202 | 108.7° | 109.4° |
| C20 | C21 | H211 | 109.5° | 109.5° |
| C20 | C21 | H212 | 109.5° | 109.5° |
| C20 | C21 | H213 | 109.5° | 109.5° |
| H201 | C20 | H202 | 111.4° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.4° |
| H211 | C21 | H213 | 109.4° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.6° |
| C1 | C2 | C3 | C14 | 165.0° | 179.8° |
| C1 | C2 | C3 | C4 | 13.1° | 0.2° |
| C1 | C2 | C3 | H3 | 166.9° | 179.7° |
| C2 | C1 | C6 | C5 | 0.7° | 0.4° |
| C2 | C1 | C6 | O17 | 171.1° | 179.8° |
| C1 | C2 | C14 | C15 | 78.6° | 90.2° |
| C1 | C2 | C14 | H141 | 159.6° | 149.8° |
| C1 | C2 | C14 | H142 | 41.4° | 29.8° |
| C6 | C1 | C2 | C3 | 5.5° | 0.4° |
| C6 | C1 | C2 | C14 | 170.4° | 179.7° |
| C1 | C6 | C5 | C4 | 0.6° | 0.2° |
| C1 | C6 | C5 | O17 | 170.9° | 179.8° |
| C1 | C6 | C5 | O7 | 172.2° | 179.8° |
| C1 | C6 | O17 | H17 | 65.5° | 89.8° |
| H1 | C1 | C2 | C3 | 174.5° | 180.0° |
| H1 | C1 | C2 | C14 | 9.6° | 0.1° |
| H1 | C1 | C6 | C5 | 179.3° | 180.0° |
| H1 | C1 | C6 | O17 | 8.9° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 13.9° | 0.1° |
| C2 | C3 | C4 | H4 | 166.1° | 180.0° |
| C3 | C2 | C14 | C15 | 86.9° | 89.9° |
| C3 | C2 | C14 | H141 | 34.9° | 30.1° |
| C3 | C2 | C14 | H142 | 153.1° | 150.0° |
| C14 | C2 | C3 | C4 | 178.0° | 180.0° |
| C14 | C2 | C3 | H3 | 1.9° | 0.1° |
| C2 | C14 | C15 | H141 | 121.8° | 120.0° |
| C2 | C14 | C15 | H142 | 120.0° | 120.1° |
| C2 | C14 | H141 | H142 | 121.3° | 120.0° |
| C2 | C14 | C15 | C16 | 172.2° | 180.0° |
| C2 | C14 | C15 | H151 | 70.4° | 60.1° |
| C2 | C14 | C15 | H152 | 52.2° | 60.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 8.0° | 0.0° |
| C3 | C4 | C5 | O7 | 178.9° | 180.0° |
| H3 | C3 | C4 | C5 | 166.1° | 180.0° |
| H3 | C3 | C4 | H4 | 13.9° | 0.1° |
| C4 | C5 | C6 | O7 | 171.6° | 180.0° |
| C4 | C5 | C6 | O17 | 170.3° | 180.0° |
| C4 | C5 | O7 | C8 | 89.1° | 5.6° |
| H4 | C4 | C5 | C6 | 172.0° | 180.0° |
| H4 | C4 | C5 | O7 | 1.2° | 0.0° |
| C6 | C5 | O7 | C8 | 99.5° | 174.5° |
| C5 | C6 | O17 | H17 | 124.1° | 90.0° |
| O7 | C5 | C6 | O17 | 1.3° | 0.0° |
| C5 | O7 | C8 | C9 | 169.5° | 86.9° |
| C5 | O7 | C8 | C13 | 26.9° | 93.4° |
| C9 | C8 | C13 | O7 | 162.8° | 179.7° |
| C8 | C9 | C10 | H9 | 180.0° | 179.5° |
| C8 | C9 | C10 | C11 | 8.8° | 0.6° |
| C8 | C9 | C10 | H10 | 171.1° | 179.7° |
| C9 | C8 | C13 | C12 | 13.5° | 0.3° |
| C9 | C8 | C13 | H13 | 166.5° | 179.8° |
| C13 | C8 | C9 | C10 | 13.4° | 0.5° |
| C13 | C8 | C9 | H9 | 166.6° | 180.0° |
| C8 | C13 | C12 | C11 | 9.0° | 0.0° |
| C8 | C13 | C12 | H13 | 180.0° | 179.9° |
| C8 | C13 | C12 | H12 | 171.0° | 180.0° |
| O7 | C8 | C9 | C10 | 177.5° | 179.7° |
| O7 | C8 | C9 | H9 | 2.5° | 0.2° |
| O7 | C8 | C13 | C12 | 176.3° | 180.0° |
| O7 | C8 | C13 | H13 | 3.7° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 4.4° | 0.3° |
| C9 | C10 | C11 | H11 | 175.5° | 179.7° |
| H9 | C9 | C10 | C11 | 171.2° | 179.9° |
| H9 | C9 | C10 | H10 | 8.8° | 0.2° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 4.6° | 0.1° |
| C10 | C11 | C12 | H12 | 175.4° | 179.9° |
| H10 | C10 | C11 | C12 | 175.5° | 179.9° |
| H10 | C10 | C11 | H11 | 4.5° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | H13 | 171.1° | 180.0° |
| H11 | C11 | C12 | C13 | 175.4° | 180.0° |
| H11 | C11 | C12 | H12 | 4.6° | 0.0° |
| H12 | C12 | C13 | H13 | 8.9° | 0.0° |
| C15 | C14 | H141 | H142 | 121.2° | 120.0° |
| C14 | C15 | C16 | H151 | 117.5° | 119.9° |
| C14 | C15 | C16 | H152 | 120.0° | 120.0° |
| C14 | C15 | H151 | H152 | 118.4° | 120.1° |
| C14 | C15 | C16 | C17 | 170.4° | 180.0° |
| C14 | C15 | C16 | H161 | 69.1° | 60.0° |
| C14 | C15 | C16 | H162 | 50.4° | 59.9° |
| H141 | C14 | C15 | C16 | 50.4° | 60.0° |
| H141 | C14 | C15 | H151 | 167.8° | 179.9° |
| H141 | C14 | C15 | H152 | 69.7° | 60.0° |
| H142 | C14 | C15 | C16 | 67.8° | 59.9° |
| H142 | C14 | C15 | H151 | 49.7° | 60.0° |
| H142 | C14 | C15 | H152 | 172.2° | 179.9° |
| C16 | C15 | H151 | H152 | 118.4° | 120.0° |
| C15 | C16 | C17 | H161 | 120.4° | 120.0° |
| C15 | C16 | C17 | H162 | 120.0° | 120.0° |
| C15 | C16 | H161 | H162 | 120.3° | 120.0° |
| C15 | C16 | C17 | C18 | 163.3° | 180.0° |
| C15 | C16 | C17 | H171 | 47.1° | 60.0° |
| C15 | C16 | C17 | H172 | 76.7° | 59.9° |
| H151 | C15 | C16 | C17 | 52.9° | 60.0° |
| H151 | C15 | C16 | H161 | 173.4° | 179.9° |
| H151 | C15 | C16 | H162 | 67.1° | 60.0° |
| H152 | C15 | C16 | C17 | 69.6° | 60.0° |
| H152 | C15 | C16 | H161 | 50.8° | 60.0° |
| H152 | C15 | C16 | H162 | 170.4° | 179.9° |
| C17 | C16 | H161 | H162 | 120.3° | 120.0° |
| C16 | C17 | C18 | H171 | 116.2° | 120.0° |
| C16 | C17 | C18 | H172 | 120.0° | 120.0° |
| C16 | C17 | H171 | H172 | 117.7° | 120.0° |
| C16 | C17 | C18 | C19 | 83.2° | 180.0° |
| C16 | C17 | C18 | H181 | 37.2° | 60.0° |
| C16 | C17 | C18 | H182 | 156.8° | 60.0° |
| H161 | C16 | C17 | C18 | 76.3° | 60.0° |
| H161 | C16 | C17 | H171 | 167.5° | 180.0° |
| H161 | C16 | C17 | H172 | 43.7° | 60.0° |
| H162 | C16 | C17 | C18 | 43.3° | 60.0° |
| H162 | C16 | C17 | H171 | 72.9° | 60.0° |
| H162 | C16 | C17 | H172 | 163.3° | 180.0° |
| C18 | C17 | H171 | H172 | 117.7° | 120.0° |
| C17 | C18 | C19 | H181 | 120.4° | 120.0° |
| C17 | C18 | C19 | H182 | 120.0° | 119.9° |
| C17 | C18 | H181 | H182 | 120.3° | 120.0° |
| C17 | C18 | C19 | C20 | 170.8° | 180.0° |
| C17 | C18 | C19 | H191 | 52.7° | 60.0° |
| C17 | C18 | C19 | H192 | 69.2° | 60.0° |
| H171 | C17 | C18 | C19 | 160.6° | 59.9° |
| H171 | C17 | C18 | H181 | 79.0° | 180.0° |
| H171 | C17 | C18 | H182 | 40.7° | 60.0° |
| H172 | C17 | C18 | C19 | 36.8° | 60.0° |
| H172 | C17 | C18 | H181 | 157.1° | 60.0° |
| H172 | C17 | C18 | H182 | 83.2° | 180.0° |
| C19 | C18 | H181 | H182 | 120.2° | 120.0° |
| C18 | C19 | C20 | H191 | 118.1° | 120.0° |
| C18 | C19 | C20 | H192 | 120.0° | 120.0° |
| C18 | C19 | H191 | H192 | 118.8° | 120.0° |
| C18 | C19 | C20 | C21 | 67.6° | 180.0° |
| C18 | C19 | C20 | H201 | 51.4° | 60.0° |
| C18 | C19 | C20 | H202 | 172.5° | 60.1° |
| H181 | C18 | C19 | C20 | 68.8° | 60.0° |
| H181 | C18 | C19 | H191 | 173.1° | 180.0° |
| H181 | C18 | C19 | H192 | 51.2° | 60.0° |
| H182 | C18 | C19 | C20 | 50.8° | 60.1° |
| H182 | C18 | C19 | H191 | 67.3° | 60.0° |
| H182 | C18 | C19 | H192 | 170.8° | 179.9° |
| C20 | C19 | H191 | H192 | 118.8° | 120.0° |
| C19 | C20 | C21 | H201 | 119.0° | 120.0° |
| C19 | C20 | C21 | H202 | 120.0° | 120.0° |
| C19 | C20 | H201 | H202 | 119.4° | 120.0° |
| C19 | C20 | C21 | H211 | 87.8° | 60.0° |
| C19 | C20 | C21 | H212 | 32.3° | 60.0° |
| C19 | C20 | C21 | H213 | 152.3° | 180.0° |
| H191 | C19 | C20 | C21 | 174.3° | 60.0° |
| H191 | C19 | C20 | H201 | 66.7° | 180.0° |
| H191 | C19 | C20 | H202 | 54.4° | 60.0° |
| H192 | C19 | C20 | C21 | 52.5° | 60.0° |
| H192 | C19 | C20 | H201 | 171.4° | 60.0° |
| H192 | C19 | C20 | H202 | 67.5° | 179.9° |
| C21 | C20 | H201 | H202 | 119.3° | 120.0° |
| C20 | C21 | H211 | H212 | 120.0° | 120.0° |
| C20 | C21 | H211 | H213 | 120.0° | 120.0° |
| C20 | C21 | H212 | H213 | 120.0° | 120.0° |
| H201 | C20 | C21 | H211 | 153.3° | 60.0° |
| H201 | C20 | C21 | H212 | 86.7° | 180.0° |
| H201 | C20 | C21 | H213 | 33.3° | 60.0° |
| H202 | C20 | C21 | H211 | 32.2° | 180.0° |
| H202 | C20 | C21 | H212 | 152.3° | 60.0° |
| H202 | C20 | C21 | H213 | 87.7° | 60.0° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
