P1F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O17 | C6 | sing | 1.36Å | 1.38Å | |
| C6 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C16 | sing | 1.51Å | 1.53Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | O7 | sing | 1.36Å | 1.35Å | |
| O7 | C8 | sing | 1.36Å | 1.37Å | |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | NAB | sing | 1.40Å | 1.35Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| 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 | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| NAB | HAB1 | sing | 0.97Å | 1.00Å | |
| NAB | HAB2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O17 | C6 | C1 | 122.8° | 120.1° |
| O17 | C6 | C5 | 119.6° | 120.1° |
| C6 | O17 | H17 | 109.5° | 114.0° |
| C1 | C6 | C5 | 117.6° | 119.8° |
| C6 | C1 | C2 | 122.5° | 120.1° |
| C6 | C1 | H1 | 118.8° | 120.0° |
| C6 | C5 | C4 | 120.8° | 119.8° |
| C6 | C5 | O7 | 118.6° | 120.1° |
| C1 | C2 | C16 | 121.4° | 120.0° |
| C1 | C2 | C3 | 118.7° | 120.1° |
| C2 | C1 | H1 | 118.8° | 120.0° |
| C16 | C2 | C3 | 119.7° | 119.9° |
| C2 | C16 | C17 | 106.5° | 109.5° |
| C2 | C16 | H161 | 110.2° | 109.5° |
| C2 | C16 | H162 | 110.2° | 109.5° |
| C2 | C3 | C4 | 119.9° | 120.1° |
| C2 | C3 | H3 | 120.1° | 119.9° |
| C16 | C17 | C18 | 115.2° | 109.5° |
| C17 | C16 | H161 | 110.2° | 109.4° |
| C17 | C16 | H162 | 110.2° | 109.4° |
| C16 | C17 | H171 | 108.0° | 109.5° |
| C16 | C17 | H172 | 108.0° | 109.4° |
| C17 | C18 | C19 | 108.6° | 109.5° |
| C18 | C17 | H171 | 108.0° | 109.5° |
| C18 | C17 | H172 | 108.0° | 109.5° |
| C17 | C18 | H181 | 109.7° | 109.5° |
| C17 | C18 | H182 | 109.7° | 109.5° |
| C18 | C19 | C20 | 110.3° | 109.5° |
| C19 | C18 | H181 | 109.7° | 109.5° |
| C19 | C18 | H182 | 109.7° | 109.4° |
| C18 | C19 | H191 | 109.3° | 109.5° |
| C18 | C19 | H192 | 109.3° | 109.4° |
| C19 | C20 | C21 | 109.5° | 109.5° |
| C20 | C19 | H191 | 109.3° | 109.5° |
| C20 | C19 | H192 | 109.3° | 109.5° |
| C19 | C20 | H201 | 109.5° | 109.5° |
| C19 | C20 | H202 | 109.4° | 109.4° |
| C21 | C20 | H201 | 109.5° | 109.5° |
| C21 | C20 | H202 | 109.5° | 109.5° |
| C20 | C21 | H211 | 109.5° | 109.4° |
| C20 | C21 | H212 | 109.5° | 109.5° |
| C20 | C21 | H213 | 109.5° | 109.5° |
| C3 | C4 | C5 | 120.1° | 120.0° |
| C4 | C3 | H3 | 120.1° | 119.9° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | O7 | 120.0° | 120.1° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C5 | O7 | C8 | 117.9° | 118.0° |
| O7 | C8 | C9 | 121.4° | 120.0° |
| O7 | C8 | C13 | 118.3° | 120.1° |
| C9 | C8 | C13 | 120.3° | 119.8° |
| C8 | C9 | C10 | 120.5° | 120.0° |
| C8 | C9 | H9 | 119.8° | 120.0° |
| C8 | C13 | C12 | 119.1° | 119.8° |
| C8 | C13 | NAB | 121.0° | 120.1° |
| C9 | C10 | C11 | 119.1° | 120.2° |
| C10 | C9 | H9 | 119.8° | 120.0° |
| C9 | C10 | H10 | 120.5° | 119.9° |
| C10 | C11 | C12 | 120.9° | 120.1° |
| C11 | C10 | H10 | 120.4° | 119.9° |
| C10 | C11 | H11 | 119.6° | 119.9° |
| C11 | C12 | C13 | 120.1° | 120.0° |
| C12 | C11 | H11 | 119.6° | 119.9° |
| C11 | C12 | H12 | 120.0° | 120.0° |
| C12 | C13 | NAB | 119.9° | 120.1° |
| C13 | C12 | H12 | 120.0° | 120.0° |
| C13 | NAB | HAB1 | 109.5° | 120.0° |
| C13 | NAB | HAB2 | 109.4° | 120.0° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.4° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.4° |
| H211 | C21 | H212 | 109.4° | 109.5° |
| H211 | C21 | H213 | 109.4° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.5° |
| HAB1 | NAB | HAB2 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O17 | C6 | C1 | C5 | 177.6° | 179.7° |
| O17 | C6 | C1 | C2 | 176.4° | 180.0° |
| O17 | C6 | C5 | C4 | 173.2° | 179.8° |
| O17 | C6 | C5 | O7 | 2.1° | 0.0° |
| O17 | C6 | C1 | H1 | 3.6° | 0.0° |
| C6 | C1 | C2 | H1 | 180.0° | 180.0° |
| C6 | C1 | C2 | C16 | 177.0° | 180.0° |
| C6 | C1 | C2 | C3 | 1.2° | 0.1° |
| C1 | C6 | C5 | C4 | 4.5° | 0.5° |
| C1 | C6 | C5 | O7 | 175.6° | 179.8° |
| C1 | C6 | O17 | H17 | 180.0° | 90.0° |
| C5 | C6 | C1 | C2 | 1.2° | 0.3° |
| C6 | C5 | C4 | C3 | 7.9° | 0.5° |
| C6 | C5 | C4 | O7 | 171.0° | 179.8° |
| C6 | C5 | O7 | C8 | 90.7° | 80.8° |
| C5 | C6 | O17 | H17 | 2.4° | 90.3° |
| C5 | C6 | C1 | H1 | 178.8° | 179.7° |
| C6 | C5 | C4 | H4 | 172.1° | 179.7° |
| C1 | C2 | C16 | C3 | 175.7° | 179.9° |
| C1 | C2 | C16 | C17 | 101.0° | 90.0° |
| C1 | C2 | C3 | C4 | 4.6° | 0.0° |
| C1 | C2 | C16 | H161 | 18.5° | 150.1° |
| C1 | C2 | C16 | H162 | 139.5° | 30.0° |
| C1 | C2 | C3 | H3 | 175.4° | 180.0° |
| C2 | C16 | C17 | H161 | 119.5° | 120.0° |
| C2 | C16 | C17 | H162 | 119.5° | 120.0° |
| C2 | C16 | C17 | C18 | 171.3° | 180.0° |
| C16 | C2 | C3 | C4 | 179.6° | 179.9° |
| C16 | C2 | C1 | H1 | 3.0° | 0.1° |
| C2 | C16 | H161 | H162 | 121.4° | 120.0° |
| C16 | C2 | C3 | H3 | 0.4° | 0.1° |
| C2 | C16 | C17 | H171 | 67.9° | 60.0° |
| C2 | C16 | C17 | H172 | 50.5° | 60.0° |
| C3 | C2 | C16 | C17 | 74.8° | 89.9° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 7.9° | 0.2° |
| C3 | C2 | C1 | H1 | 178.8° | 180.0° |
| C3 | C2 | C16 | H161 | 165.7° | 30.0° |
| C3 | C2 | C16 | H162 | 44.8° | 150.1° |
| C2 | C3 | C4 | H4 | 172.1° | 179.9° |
| C16 | C17 | C18 | H171 | 120.8° | 120.0° |
| C16 | C17 | C18 | H172 | 120.8° | 120.0° |
| C16 | C17 | C18 | C19 | 180.0° | 180.0° |
| C17 | C16 | H161 | H162 | 121.3° | 119.9° |
| C16 | C17 | H171 | H172 | 117.3° | 120.0° |
| C16 | C17 | C18 | H181 | 60.1° | 60.0° |
| C16 | C17 | C18 | H182 | 60.1° | 60.0° |
| C17 | C18 | C19 | H181 | 119.9° | 120.0° |
| C17 | C18 | C19 | H182 | 119.9° | 120.0° |
| C17 | C18 | C19 | C20 | 98.7° | 180.0° |
| C18 | C17 | C16 | H161 | 51.8° | 60.0° |
| C18 | C17 | C16 | H162 | 69.2° | 60.0° |
| C18 | C17 | H171 | H172 | 117.4° | 120.0° |
| C17 | C18 | H181 | H182 | 120.4° | 120.0° |
| C17 | C18 | C19 | H191 | 141.2° | 60.0° |
| C17 | C18 | C19 | H192 | 21.4° | 60.0° |
| C18 | C19 | C20 | H191 | 120.1° | 120.0° |
| C18 | C19 | C20 | H192 | 120.1° | 120.0° |
| C18 | C19 | C20 | C21 | 161.2° | 180.0° |
| C19 | C18 | C17 | H171 | 59.2° | 60.0° |
| C19 | C18 | C17 | H172 | 59.2° | 60.0° |
| C19 | C18 | H181 | H182 | 120.4° | 120.0° |
| C18 | C19 | H191 | H192 | 119.7° | 120.0° |
| C18 | C19 | C20 | H201 | 78.8° | 59.9° |
| C18 | C19 | C20 | H202 | 41.2° | 60.0° |
| C19 | C20 | C21 | H201 | 120.0° | 120.0° |
| C19 | C20 | C21 | H202 | 120.0° | 120.0° |
| C20 | C19 | C18 | H181 | 21.2° | 60.0° |
| C20 | C19 | C18 | H182 | 141.4° | 60.0° |
| C20 | C19 | H191 | H192 | 119.6° | 120.0° |
| C19 | C20 | H201 | H202 | 120.0° | 119.9° |
| C19 | C20 | C21 | H211 | 180.0° | 180.0° |
| C19 | C20 | C21 | H212 | 60.0° | 60.0° |
| C19 | C20 | C21 | H213 | 60.0° | 60.0° |
| C21 | C20 | C19 | H191 | 41.1° | 60.0° |
| C21 | C20 | C19 | H192 | 78.6° | 60.0° |
| C21 | C20 | H201 | H202 | 120.0° | 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° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | O7 | 178.9° | 179.8° |
| C4 | C5 | O7 | C8 | 98.1° | 99.0° |
| C5 | C4 | C3 | H3 | 172.1° | 179.8° |
| C5 | O7 | C8 | C9 | 2.8° | 5.7° |
| C5 | O7 | C8 | C13 | 174.6° | 174.6° |
| O7 | C5 | C4 | H4 | 1.1° | 0.1° |
| O7 | C8 | C9 | C13 | 177.3° | 179.7° |
| O7 | C8 | C9 | C10 | 179.4° | 180.0° |
| O7 | C8 | C13 | C12 | 177.7° | 179.7° |
| O7 | C8 | C13 | NAB | 1.7° | 0.0° |
| O7 | C8 | C9 | H9 | 0.7° | 0.1° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 3.6° | 0.0° |
| C9 | C8 | C13 | C12 | 0.3° | 0.6° |
| C9 | C8 | C13 | NAB | 179.1° | 179.6° |
| C8 | C9 | C10 | H10 | 176.5° | 179.9° |
| C13 | C8 | C9 | C10 | 3.3° | 0.3° |
| C8 | C13 | C12 | C11 | 2.5° | 0.5° |
| C8 | C13 | C12 | NAB | 179.4° | 179.8° |
| C13 | C8 | C9 | H9 | 176.7° | 179.8° |
| C8 | C13 | C12 | H12 | 177.5° | 179.7° |
| C8 | C13 | NAB | HAB1 | 180.0° | 0.0° |
| C8 | C13 | NAB | HAB2 | 60.0° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.8° | 0.0° |
| C9 | C10 | C11 | H11 | 179.2° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 2.3° | 0.2° |
| C11 | C10 | C9 | H9 | 176.4° | 179.9° |
| C10 | C11 | C12 | H12 | 177.7° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.8° |
| C11 | C12 | C13 | NAB | 178.1° | 179.7° |
| C12 | C11 | C10 | H10 | 179.3° | 180.0° |
| C13 | C12 | C11 | H11 | 177.8° | 179.8° |
| C12 | C13 | NAB | HAB1 | 0.6° | 179.7° |
| C12 | C13 | NAB | HAB2 | 119.4° | 0.2° |
| NAB | C13 | C12 | H12 | 1.9° | 0.1° |
| C13 | NAB | HAB1 | HAB2 | 120.0° | 179.9° |
| H161 | C16 | C17 | H171 | 172.6° | 180.0° |
| H161 | C16 | C17 | H172 | 69.1° | 60.0° |
| H162 | C16 | C17 | H171 | 51.7° | 60.0° |
| H162 | C16 | C17 | H172 | 170.0° | 180.0° |
| H3 | C3 | C4 | H4 | 7.9° | 0.0° |
| H171 | C17 | C18 | H181 | 179.1° | 180.0° |
| H171 | C17 | C18 | H182 | 60.7° | 60.0° |
| H172 | C17 | C18 | H181 | 60.7° | 60.0° |
| H172 | C17 | C18 | H182 | 179.0° | NaN° |
| H181 | C18 | C19 | H191 | 99.0° | 180.0° |
| H181 | C18 | C19 | H192 | 141.3° | 60.0° |
| H182 | C18 | C19 | H191 | 21.3° | 60.0° |
| H182 | C18 | C19 | H192 | 98.5° | 180.0° |
| H191 | C19 | C20 | H201 | 161.1° | 180.0° |
| H191 | C19 | C20 | H202 | 78.9° | 60.1° |
| H192 | C19 | C20 | H201 | 41.4° | 60.0° |
| H192 | C19 | C20 | H202 | 161.4° | 179.9° |
| H201 | C20 | C21 | H211 | 60.0° | 60.0° |
| H201 | C20 | C21 | H212 | 180.0° | 180.0° |
| H201 | C20 | C21 | H213 | 60.0° | 60.0° |
| H202 | C20 | C21 | H211 | 60.0° | 60.0° |
| H202 | C20 | C21 | H212 | 60.0° | 60.0° |
| H202 | C20 | C21 | H213 | 180.0° | 180.0° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
| H9 | C9 | C10 | H10 | 3.5° | 0.0° |
| H10 | C10 | C11 | H11 | 0.8° | 0.0° |
| H11 | C11 | C12 | H12 | 2.3° | 0.0° |
