3FP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.46Å | Aromatic |
| C1 | N | sing | 1.33Å | 1.36Å | Aromatic |
| C1 | N2 | sing | 1.39Å | 1.49Å | |
| N1 | C3 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.44Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.46Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C5 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | F1 | sing | 1.35Å | 1.37Å | |
| C4 | C9 | sing | 1.39Å | 1.43Å | Aromatic |
| C4 | N2 | sing | 1.40Å | 1.47Å | |
| C3 | N3 | sing | 1.39Å | 1.47Å | |
| C11 | C10 | doub | 1.39Å | 1.43Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C10 | C15 | sing | 1.39Å | 1.44Å | Aromatic |
| C10 | N3 | sing | 1.40Å | 1.48Å | |
| C9 | C8 | doub | 1.38Å | 1.48Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C8 | C21 | sing | 1.51Å | 1.56Å | |
| C12 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C16 | O | sing | 1.43Å | 1.46Å | |
| C16 | C17 | sing | 1.53Å | 1.56Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C14 | C13 | sing | 1.39Å | 1.43Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.43Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C13 | O | sing | 1.36Å | 1.40Å | |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C | N | doub | 1.32Å | 1.35Å | Aromatic |
| C | H | sing | 1.08Å | 1.10Å | |
| N2 | HA | sing | 0.97Å | 1.02Å | |
| N3 | H3 | sing | 0.97Å | 1.02Å | |
| C21 | F2 | sing | 1.40Å | 1.29Å | |
| C21 | F3 | sing | 1.40Å | 1.40Å | |
| C21 | F4 | sing | 1.40Å | 1.38Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C17 | O1 | sing | 1.43Å | 1.43Å | |
| C17 | H17 | sing | 1.09Å | 1.11Å | |
| C18 | N4 | sing | 1.47Å | 1.51Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C19 | N4 | sing | 1.47Å | 1.49Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C19 | H193 | sing | 1.09Å | 1.12Å | |
| C20 | N4 | sing | 1.47Å | 1.50Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.12Å | |
| C20 | H203 | sing | 1.09Å | 1.11Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N | 119.3° | 119.0° |
| C2 | C1 | N2 | 120.8° | 120.5° |
| C1 | C2 | C3 | 118.0° | 118.3° |
| C1 | C2 | H2 | 121.0° | 120.9° |
| N | C1 | N2 | 119.9° | 120.5° |
| C1 | N | C | 117.9° | 120.9° |
| C1 | N2 | C4 | 128.0° | 120.0° |
| C1 | N2 | HA | 116.0° | 120.0° |
| C3 | N1 | C | 118.3° | 120.8° |
| N1 | C3 | C2 | 119.8° | 119.0° |
| N1 | C3 | N3 | 118.0° | 120.5° |
| N1 | C | N | 126.7° | 122.0° |
| N1 | C | H | 116.6° | 119.0° |
| C3 | C2 | H2 | 121.0° | 120.8° |
| C2 | C3 | N3 | 122.2° | 120.5° |
| C6 | C7 | C8 | 127.8° | 120.2° |
| C6 | C7 | H7 | 116.1° | 119.9° |
| C7 | C6 | C5 | 120.5° | 120.0° |
| C7 | C6 | H6 | 119.8° | 119.9° |
| C8 | C7 | H7 | 116.1° | 119.9° |
| C7 | C8 | C9 | 105.9° | 120.1° |
| C7 | C8 | C21 | 116.6° | 120.0° |
| C5 | C6 | H6 | 119.8° | 120.1° |
| C6 | C5 | C4 | 119.2° | 119.9° |
| C6 | C5 | F1 | 119.4° | 120.0° |
| C4 | C5 | F1 | 121.3° | 120.1° |
| C5 | C4 | C9 | 117.8° | 119.8° |
| C5 | C4 | N2 | 117.7° | 120.1° |
| C9 | C4 | N2 | 124.5° | 120.1° |
| C4 | C9 | C8 | 127.5° | 120.0° |
| C4 | C9 | H9 | 116.2° | 120.0° |
| C4 | N2 | HA | 116.0° | 120.0° |
| C3 | N3 | C10 | 134.5° | 120.0° |
| C3 | N3 | H3 | 112.7° | 120.0° |
| C10 | C11 | C12 | 121.1° | 120.0° |
| C10 | C11 | H11 | 119.4° | 120.0° |
| C11 | C10 | C15 | 118.5° | 119.9° |
| C11 | C10 | N3 | 122.4° | 120.0° |
| C12 | C11 | H11 | 119.5° | 120.0° |
| C11 | C12 | C13 | 120.9° | 120.0° |
| C11 | C12 | H12 | 119.5° | 120.0° |
| C15 | C10 | N3 | 119.1° | 120.1° |
| C10 | C15 | C14 | 120.3° | 120.0° |
| C10 | C15 | H15 | 119.9° | 119.9° |
| C10 | N3 | H3 | 112.8° | 120.0° |
| C8 | C9 | H9 | 116.2° | 120.0° |
| C9 | C8 | C21 | 129.0° | 120.0° |
| C8 | C21 | F2 | 108.0° | 109.4° |
| C8 | C21 | F3 | 113.5° | 109.5° |
| C8 | C21 | F4 | 114.6° | 109.5° |
| C13 | C12 | H12 | 119.6° | 120.0° |
| C12 | C13 | C14 | 119.6° | 120.0° |
| C12 | C13 | O | 118.4° | 119.9° |
| O | C16 | C17 | 106.3° | 109.5° |
| O | C16 | H161 | 113.4° | 109.5° |
| O | C16 | H162 | 113.4° | 109.5° |
| C16 | O | C13 | 131.2° | 106.8° |
| C17 | C16 | H161 | 113.4° | 109.4° |
| C17 | C16 | H162 | 113.4° | 109.5° |
| C16 | C17 | C18 | 115.0° | 109.5° |
| C16 | C17 | O1 | 110.7° | 109.5° |
| C16 | C17 | H17 | 107.3° | 109.4° |
| H161 | C16 | H162 | 97.0° | 109.5° |
| C13 | C14 | C15 | 119.6° | 120.1° |
| C13 | C14 | H14 | 120.2° | 119.9° |
| C14 | C13 | O | 122.1° | 120.1° |
| C15 | C14 | H14 | 120.2° | 120.0° |
| C14 | C15 | H15 | 119.8° | 120.0° |
| N | C | H | 116.6° | 119.0° |
| F2 | C21 | F3 | 106.8° | 109.5° |
| F2 | C21 | F4 | 98.6° | 109.5° |
| F3 | C21 | F4 | 113.8° | 109.5° |
| C18 | C17 | O1 | 108.8° | 109.5° |
| C18 | C17 | H17 | 107.3° | 109.4° |
| C17 | C18 | N4 | 121.9° | 109.5° |
| C17 | C18 | H181 | 107.8° | 109.4° |
| C17 | C18 | H182 | 107.8° | 109.5° |
| O1 | C17 | H17 | 107.3° | 109.5° |
| C17 | O1 | H1 | 110.8° | 106.8° |
| N4 | C18 | H181 | 107.7° | 109.5° |
| N4 | C18 | H182 | 107.8° | 109.5° |
| C18 | N4 | C19 | 111.1° | 106.7° |
| C18 | N4 | C20 | 113.2° | 106.7° |
| H181 | C18 | H182 | 102.1° | 109.5° |
| N4 | C19 | H191 | 111.1° | 109.4° |
| N4 | C19 | H192 | 111.6° | 109.5° |
| N4 | C19 | H193 | 111.6° | 109.5° |
| C19 | N4 | C20 | 109.1° | 106.7° |
| H191 | C19 | H192 | 111.6° | 109.5° |
| H191 | C19 | H193 | 111.6° | 109.4° |
| H192 | C19 | H193 | 98.8° | 109.5° |
| N4 | C20 | H201 | 113.2° | 109.4° |
| N4 | C20 | H202 | 110.9° | 109.5° |
| N4 | C20 | H203 | 110.8° | 109.5° |
| H201 | C20 | H202 | 110.8° | 109.5° |
| H201 | C20 | H203 | 110.9° | 109.4° |
| H202 | C20 | H203 | 99.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N | N2 | 179.7° | 179.9° |
| C1 | C2 | C3 | N1 | 0.3° | 0.2° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | C1 | N2 | C4 | 0.1° | 174.2° |
| C1 | C2 | C3 | N3 | 180.0° | 180.0° |
| C2 | C1 | N | C | 0.4° | 0.0° |
| C2 | C1 | N2 | HA | 179.9° | 5.8° |
| C1 | N | C | N1 | 0.4° | 0.2° |
| N | C1 | C2 | C3 | 0.4° | 0.0° |
| N | C1 | C2 | H2 | 179.6° | 180.0° |
| N | C1 | N2 | C4 | 179.7° | 5.9° |
| C1 | N | C | H | 179.6° | 180.0° |
| N | C1 | N2 | HA | 0.3° | 174.1° |
| N2 | C1 | C2 | C3 | 179.9° | 179.9° |
| N2 | C1 | C2 | H2 | 0.1° | 0.1° |
| C1 | N2 | C4 | C5 | 69.5° | 158.2° |
| C1 | N2 | C4 | C9 | 110.9° | 22.0° |
| C1 | N2 | C4 | HA | 180.0° | 179.9° |
| N2 | C1 | N | C | 179.9° | 179.9° |
| N1 | C3 | C2 | N3 | 179.7° | 179.8° |
| N1 | C3 | C2 | H2 | 179.7° | 179.8° |
| N1 | C3 | N3 | C10 | 179.9° | 4.1° |
| C3 | N1 | C | N | 0.3° | 0.5° |
| C3 | N1 | C | H | 179.7° | 179.7° |
| N1 | C3 | N3 | H3 | 0.1° | 175.9° |
| C | N1 | C3 | C2 | 0.3° | 0.5° |
| C | N1 | C3 | N3 | 179.9° | 179.7° |
| N1 | C | N | H | 180.0° | 179.8° |
| C2 | C3 | N3 | C10 | 0.5° | 175.7° |
| C2 | C3 | N3 | H3 | 179.6° | 4.3° |
| H2 | C2 | C3 | N3 | 0.0° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C7 | C6 | C5 | H6 | 180.0° | 179.7° |
| C7 | C6 | C5 | C4 | 1.9° | 0.7° |
| C7 | C6 | C5 | F1 | 179.7° | 180.0° |
| C6 | C7 | C8 | C9 | 12.0° | 0.0° |
| C6 | C7 | C8 | C21 | 162.9° | 180.0° |
| C8 | C7 | C6 | C5 | 5.7° | 0.4° |
| C8 | C7 | C6 | H6 | 174.3° | 179.9° |
| C7 | C8 | C9 | C4 | 13.0° | 0.0° |
| C7 | C8 | C9 | C21 | 146.0° | 180.0° |
| C7 | C8 | C9 | H9 | 167.0° | 180.0° |
| C7 | C8 | C21 | F2 | 147.5° | 5.1° |
| C7 | C8 | C21 | F3 | 94.3° | 125.1° |
| C7 | C8 | C21 | F4 | 38.8° | 114.9° |
| H7 | C7 | C6 | C5 | 174.2° | 179.6° |
| H7 | C7 | C6 | H6 | 5.7° | 0.0° |
| H7 | C7 | C8 | C9 | 168.0° | 180.0° |
| H7 | C7 | C8 | C21 | 17.1° | 0.0° |
| C6 | C5 | C4 | F1 | 177.7° | 179.3° |
| C6 | C5 | C4 | C9 | 0.9° | 0.6° |
| C6 | C5 | C4 | N2 | 178.7° | 179.6° |
| H6 | C6 | C5 | C4 | 178.1° | 179.7° |
| H6 | C6 | C5 | F1 | 0.3° | 0.3° |
| C5 | C4 | C9 | N2 | 179.6° | 179.8° |
| C5 | C4 | C9 | C8 | 7.8° | 0.3° |
| C5 | C4 | C9 | H9 | 172.2° | 179.7° |
| C5 | C4 | N2 | HA | 110.5° | 21.8° |
| F1 | C5 | C4 | C9 | 178.6° | 180.0° |
| F1 | C5 | C4 | N2 | 1.0° | 0.3° |
| C4 | C9 | C8 | H9 | 180.0° | 180.0° |
| C4 | C9 | C8 | C21 | 159.0° | 180.0° |
| C9 | C4 | N2 | HA | 69.1° | 157.9° |
| N2 | C4 | C9 | C8 | 172.6° | 180.0° |
| N2 | C4 | C9 | H9 | 7.4° | 0.0° |
| C3 | N3 | C10 | C11 | 36.7° | 147.3° |
| C3 | N3 | C10 | C15 | 143.2° | 32.7° |
| C3 | N3 | C10 | H3 | 180.0° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C11 | C10 | C15 | N3 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C10 | C11 | C12 | H12 | 180.0° | 179.9° |
| C11 | C10 | C15 | C14 | 0.1° | 0.3° |
| C11 | C10 | C15 | H15 | 179.9° | 180.0° |
| C11 | C10 | N3 | H3 | 143.3° | 32.7° |
| C12 | C11 | C10 | C15 | 0.1° | 0.0° |
| C12 | C11 | C10 | N3 | 180.0° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.3° |
| C11 | C12 | C13 | O | 178.9° | 180.0° |
| H11 | C11 | C10 | C15 | 179.9° | 179.9° |
| H11 | C11 | C10 | N3 | 0.0° | 0.1° |
| H11 | C11 | C12 | C13 | 180.0° | 180.0° |
| H11 | C11 | C12 | H12 | 0.0° | 0.1° |
| C10 | C15 | C14 | C13 | 0.0° | 0.5° |
| C10 | C15 | C14 | H15 | 180.0° | 179.8° |
| C10 | C15 | C14 | H14 | 180.0° | 179.9° |
| C15 | C10 | N3 | H3 | 36.8° | 147.3° |
| N3 | C10 | C15 | C14 | 180.0° | 179.7° |
| N3 | C10 | C15 | H15 | 0.0° | 0.0° |
| C9 | C8 | C21 | F2 | 4.5° | 174.9° |
| C9 | C8 | C21 | F3 | 122.7° | 54.9° |
| C9 | C8 | C21 | F4 | 104.2° | 65.1° |
| H9 | C9 | C8 | C21 | 20.9° | 0.0° |
| C8 | C21 | F2 | F3 | 122.4° | 120.0° |
| C8 | C21 | F2 | F4 | 119.5° | 120.0° |
| C8 | C21 | F3 | F4 | 133.5° | 120.1° |
| C12 | C13 | O | C16 | 124.2° | 177.6° |
| C12 | C13 | C14 | O | 178.9° | 179.7° |
| C12 | C13 | C14 | C15 | 0.0° | 0.5° |
| C12 | C13 | C14 | H14 | 180.0° | 179.9° |
| H12 | C12 | C13 | C14 | 180.0° | 179.7° |
| H12 | C12 | C13 | O | 1.1° | 0.0° |
| O | C16 | C17 | H161 | 125.3° | 120.1° |
| O | C16 | C17 | H162 | 125.3° | 120.0° |
| O | C16 | H161 | H162 | 119.3° | 120.0° |
| C16 | O | C13 | C14 | 56.9° | 2.1° |
| O | C16 | C17 | C18 | 130.2° | 179.9° |
| O | C16 | C17 | O1 | 6.3° | 60.0° |
| O | C16 | C17 | H17 | 110.5° | 60.0° |
| C17 | C16 | H161 | H162 | 119.3° | 119.9° |
| C17 | C16 | O | C13 | 164.6° | 175.3° |
| C16 | C17 | C18 | O1 | 124.9° | 120.1° |
| C16 | C17 | C18 | H17 | 119.3° | 119.9° |
| C16 | C17 | O1 | H17 | 116.8° | 120.0° |
| C16 | C17 | C18 | N4 | 15.8° | 176.8° |
| C16 | C17 | C18 | H181 | 109.5° | 63.3° |
| C16 | C17 | C18 | H182 | 141.1° | 56.7° |
| C16 | C17 | O1 | H1 | 180.0° | 60.0° |
| H161 | C16 | O | C13 | 70.1° | 55.3° |
| H161 | C16 | C17 | C18 | 4.9° | 60.0° |
| H161 | C16 | C17 | O1 | 118.9° | 60.1° |
| H161 | C16 | C17 | H17 | 124.2° | 180.0° |
| H162 | C16 | O | C13 | 39.3° | 64.7° |
| H162 | C16 | C17 | C18 | 104.6° | 59.9° |
| H162 | C16 | C17 | O1 | 131.6° | 180.0° |
| H162 | C16 | C17 | H17 | 14.8° | 60.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.6° |
| C13 | C14 | C15 | H15 | 180.0° | 179.7° |
| C15 | C14 | C13 | O | 178.8° | 179.8° |
| H14 | C14 | C13 | O | 1.2° | 0.2° |
| H14 | C14 | C15 | H15 | 0.0° | 0.2° |
| F2 | C21 | F3 | F4 | 107.6° | 120.0° |
| C18 | C17 | O1 | H17 | 115.8° | 120.0° |
| C17 | C18 | N4 | H181 | 125.3° | 119.9° |
| C17 | C18 | N4 | H182 | 125.3° | 120.1° |
| C17 | C18 | H181 | H182 | 113.4° | 120.0° |
| C17 | C18 | N4 | C19 | 164.0° | 72.1° |
| C17 | C18 | N4 | C20 | 72.8° | 174.2° |
| C18 | C17 | O1 | H1 | 52.7° | 60.1° |
| O1 | C17 | C18 | N4 | 109.1° | 63.1° |
| O1 | C17 | C18 | H181 | 125.7° | 56.8° |
| O1 | C17 | C18 | H182 | 16.2° | 176.8° |
| H17 | C17 | C18 | N4 | 135.1° | 56.8° |
| H17 | C17 | C18 | H181 | 9.9° | 176.8° |
| H17 | C17 | C18 | H182 | 99.6° | 63.2° |
| H17 | C17 | O1 | H1 | 63.2° | 179.9° |
| N4 | C18 | H181 | H182 | 113.3° | 120.0° |
| C18 | N4 | C19 | C20 | 125.5° | 113.8° |
| C18 | N4 | C19 | H191 | 180.0° | 179.9° |
| C18 | N4 | C19 | H192 | 54.8° | 60.0° |
| C18 | N4 | C19 | H193 | 54.7° | 60.0° |
| C18 | N4 | C20 | H201 | 180.0° | 61.3° |
| C18 | N4 | C20 | H202 | 54.7° | 178.7° |
| C18 | N4 | C20 | H203 | 54.7° | 58.6° |
| H181 | C18 | N4 | C19 | 38.7° | 168.0° |
| H181 | C18 | N4 | C20 | 162.0° | 54.3° |
| H182 | C18 | N4 | C19 | 70.7° | 48.0° |
| H182 | C18 | N4 | C20 | 52.5° | 65.8° |
| N4 | C19 | H191 | H192 | 125.3° | 120.0° |
| N4 | C19 | H191 | H193 | 125.3° | 119.9° |
| N4 | C19 | H192 | H193 | 117.5° | 120.0° |
| C19 | N4 | C20 | H201 | 55.7° | 175.1° |
| C19 | N4 | C20 | H202 | 69.6° | 64.9° |
| C19 | N4 | C20 | H203 | 179.0° | 55.1° |
| H191 | C19 | H192 | H193 | 117.5° | 120.0° |
| H191 | C19 | N4 | C20 | 54.5° | 66.2° |
| H192 | C19 | N4 | C20 | 179.7° | 173.8° |
| H193 | C19 | N4 | C20 | 70.8° | 53.7° |
| N4 | C20 | H201 | H202 | 125.3° | 120.0° |
| N4 | C20 | H201 | H203 | 125.3° | 120.0° |
| N4 | C20 | H202 | H203 | 116.7° | 120.1° |
| H201 | C20 | H202 | H203 | 116.7° | 120.0° |
