3FN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C6 | sing | 1.53Å | 1.53Å | |
| C2 | O3 | sing | 1.43Å | 1.44Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | O3 | sing | 1.43Å | 1.44Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.41Å | 1.48Å | |
| C15 | O19 | doub | 1.22Å | 1.25Å | |
| C15 | N14 | sing | 1.34Å | 1.41Å | |
| C25 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | F2 | sing | 1.35Å | 1.34Å | |
| C8 | N7 | doub | 1.33Å | 1.36Å | Aromatic |
| C8 | N12 | sing | 1.33Å | 1.36Å | Aromatic |
| C8 | N13 | sing | 1.38Å | 1.36Å | |
| C6 | N13 | sing | 1.46Å | 1.46Å | |
| C10 | C17 | sing | 1.46Å | 1.40Å | |
| C10 | C9 | sing | 1.41Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.36Å | 1.40Å | |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | F1 | sing | 1.35Å | 1.34Å | |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | N14 | sing | 1.37Å | 1.42Å | |
| C9 | N12 | doub | 1.33Å | 1.35Å | Aromatic |
| C11 | N7 | sing | 1.32Å | 1.34Å | Aromatic |
| C16 | O26 | sing | 1.36Å | 1.38Å | |
| C20 | O26 | sing | 1.36Å | 1.38Å | |
| C18 | N14 | sing | 1.46Å | 1.47Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| N13 | HN13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 108.7° | 109.1° |
| C1 | C2 | O3 | 110.1° | 109.4° |
| C2 | C1 | H1 | 109.7° | 109.5° |
| C2 | C1 | H1A | 109.9° | 109.5° |
| C1 | C2 | H2 | 109.2° | 109.4° |
| C1 | C2 | H2A | 109.1° | 109.5° |
| C1 | C6 | C5 | 109.3° | 109.0° |
| C1 | C6 | N13 | 108.0° | 109.6° |
| C6 | C1 | H1 | 109.7° | 109.5° |
| C6 | C1 | H1A | 109.9° | 109.6° |
| C1 | C6 | H6 | 109.8° | 109.5° |
| C2 | O3 | C4 | 114.5° | 114.1° |
| O3 | C2 | H2 | 109.2° | 109.5° |
| O3 | C2 | H2A | 109.1° | 109.5° |
| C5 | C4 | O3 | 110.3° | 109.4° |
| C4 | C5 | C6 | 109.9° | 109.2° |
| C5 | C4 | H4 | 109.2° | 109.5° |
| C5 | C4 | H4A | 109.0° | 109.5° |
| C4 | C5 | H5 | 109.3° | 109.6° |
| C4 | C5 | H5A | 109.3° | 109.5° |
| O3 | C4 | H4 | 109.2° | 109.4° |
| O3 | C4 | H4A | 109.0° | 109.4° |
| C5 | C6 | N13 | 107.1° | 109.6° |
| C6 | C5 | H5 | 109.4° | 109.5° |
| C6 | C5 | H5A | 109.2° | 109.5° |
| C5 | C6 | H6 | 110.6° | 109.5° |
| C25 | C24 | C23 | 119.6° | 120.0° |
| C24 | C25 | C20 | 120.0° | 119.9° |
| C24 | C25 | F2 | 119.3° | 120.1° |
| C25 | C24 | H24 | 120.2° | 119.9° |
| C24 | C23 | C22 | 120.4° | 120.1° |
| C24 | C23 | F1 | 120.2° | 119.9° |
| C23 | C24 | H24 | 120.2° | 120.0° |
| C16 | C15 | O19 | 119.4° | 119.1° |
| C16 | C15 | N14 | 119.0° | 121.8° |
| C15 | C16 | C17 | 119.3° | 120.1° |
| C15 | C16 | O26 | 117.5° | 120.0° |
| O19 | C15 | N14 | 121.5° | 119.1° |
| C15 | N14 | C9 | 119.1° | 121.0° |
| C15 | N14 | C18 | 120.2° | 119.5° |
| C20 | C25 | F2 | 120.7° | 120.0° |
| C25 | C20 | C21 | 120.1° | 119.9° |
| C25 | C20 | O26 | 121.8° | 120.1° |
| N7 | C8 | N12 | 120.3° | 122.5° |
| N7 | C8 | N13 | 120.7° | 118.7° |
| C8 | N7 | C11 | 120.3° | 121.2° |
| N12 | C8 | N13 | 119.1° | 118.7° |
| C8 | N12 | C9 | 121.5° | 120.4° |
| C8 | N13 | C6 | 120.8° | 120.0° |
| C8 | N13 | HN13 | 105.9° | 120.0° |
| N13 | C6 | H6 | 111.8° | 109.6° |
| C6 | N13 | HN13 | 105.9° | 120.0° |
| C17 | C10 | C9 | 120.8° | 119.3° |
| C17 | C10 | C11 | 120.6° | 121.9° |
| C10 | C17 | C16 | 120.4° | 118.3° |
| C10 | C17 | H17 | 119.8° | 120.9° |
| C9 | C10 | C11 | 118.7° | 118.8° |
| C10 | C9 | N14 | 121.4° | 119.6° |
| C10 | C9 | N12 | 118.8° | 118.7° |
| C10 | C11 | N7 | 120.4° | 118.4° |
| C10 | C11 | H11 | 119.8° | 120.8° |
| C17 | C16 | O26 | 123.2° | 119.9° |
| C16 | C17 | H17 | 119.8° | 120.8° |
| C22 | C23 | F1 | 119.4° | 120.0° |
| C23 | C22 | C21 | 119.8° | 120.1° |
| C23 | C22 | H22 | 120.1° | 120.0° |
| C22 | C21 | C20 | 120.1° | 119.9° |
| C21 | C22 | H22 | 120.1° | 119.9° |
| C22 | C21 | H21 | 119.9° | 120.1° |
| C21 | C20 | O26 | 118.2° | 120.0° |
| C20 | C21 | H21 | 119.9° | 120.0° |
| N14 | C9 | N12 | 119.7° | 121.7° |
| C9 | N14 | C18 | 120.7° | 119.5° |
| N7 | C11 | H11 | 119.8° | 120.8° |
| C16 | O26 | C20 | 124.1° | 118.0° |
| N14 | C18 | H18 | 109.5° | 109.5° |
| N14 | C18 | H18A | 109.5° | 109.5° |
| N14 | C18 | H18B | 109.5° | 109.4° |
| H1 | C1 | H1A | 108.9° | 109.6° |
| H2 | C2 | H2A | 110.0° | 109.5° |
| H4 | C4 | H4A | 110.1° | 109.5° |
| H5 | C5 | H5A | 109.8° | 109.5° |
| H18 | C18 | H18A | 109.5° | 109.4° |
| H18 | C18 | H18B | 109.4° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 120.0° | 119.9° |
| C2 | C1 | C6 | H1A | 120.3° | 119.9° |
| C1 | C2 | O3 | H2 | 120.0° | 119.9° |
| C1 | C2 | O3 | H2A | 119.7° | 120.0° |
| C1 | C2 | O3 | C4 | 59.5° | 61.2° |
| C2 | C1 | C6 | C5 | 57.7° | 57.0° |
| C2 | C1 | C6 | N13 | 174.0° | 176.9° |
| C2 | C1 | H1 | H1A | 120.3° | 120.2° |
| C1 | C2 | H2 | H2A | 119.7° | 120.1° |
| C2 | C1 | C6 | H6 | 63.8° | 62.8° |
| C6 | C1 | C2 | O3 | 58.1° | 57.6° |
| C1 | C6 | C5 | C4 | 56.6° | 57.0° |
| C1 | C6 | C5 | N13 | 116.8° | 119.9° |
| C1 | C6 | C5 | H6 | 121.0° | 119.8° |
| C1 | C6 | N13 | C8 | 90.5° | 155.0° |
| C1 | C6 | N13 | H6 | 120.9° | 120.2° |
| C6 | C1 | H1 | H1A | 120.4° | 120.2° |
| C6 | C1 | C2 | H2 | 178.0° | 177.6° |
| C6 | C1 | C2 | H2A | 61.6° | 62.3° |
| C1 | C6 | C5 | H5 | 63.4° | 63.0° |
| C1 | C6 | C5 | H5A | 176.5° | 176.9° |
| C1 | C6 | N13 | HN13 | 149.5° | 25.0° |
| C2 | O3 | C4 | C5 | 57.8° | 61.2° |
| O3 | C2 | C1 | H1 | 178.0° | 177.5° |
| O3 | C2 | C1 | H1A | 62.3° | 62.3° |
| O3 | C2 | H2 | H2A | 119.7° | 120.0° |
| C2 | O3 | C4 | H4 | 62.2° | 58.8° |
| C2 | O3 | C4 | H4A | 177.4° | 178.8° |
| C5 | C4 | O3 | H4 | 120.0° | 120.0° |
| C5 | C4 | O3 | H4A | 119.7° | 120.0° |
| C4 | C5 | C6 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | H5A | 119.8° | 119.9° |
| C4 | C5 | C6 | N13 | 173.5° | 176.9° |
| C5 | C4 | H4 | H4A | 119.7° | 120.1° |
| C4 | C5 | H5 | H5A | 119.8° | 120.2° |
| C4 | C5 | C6 | H6 | 64.4° | 62.8° |
| O3 | C4 | C5 | C6 | 55.1° | 57.6° |
| C4 | O3 | C2 | H2 | 179.5° | 178.9° |
| C4 | O3 | C2 | H2A | 60.2° | 58.8° |
| O3 | C4 | H4 | H4A | 119.7° | 119.9° |
| O3 | C4 | C5 | H5 | 64.9° | 62.3° |
| O3 | C4 | C5 | H5A | 174.9° | 177.5° |
| C5 | C6 | N13 | C8 | 151.8° | 85.4° |
| C5 | C6 | N13 | H6 | 121.4° | 120.2° |
| C5 | C6 | C1 | H1 | 177.6° | 176.9° |
| C5 | C6 | C1 | H1A | 62.6° | 63.0° |
| C6 | C5 | C4 | H4 | 64.8° | 62.3° |
| C6 | C5 | C4 | H4A | 174.8° | 177.6° |
| C6 | C5 | H5 | H5A | 119.8° | 120.1° |
| C5 | C6 | N13 | HN13 | 31.8° | 94.5° |
| C25 | C24 | C23 | H24 | 180.0° | 179.8° |
| C24 | C25 | C20 | F2 | 179.9° | 180.0° |
| C25 | C24 | C23 | C22 | 0.1° | 0.0° |
| C25 | C24 | C23 | F1 | 179.4° | 180.0° |
| C24 | C25 | C20 | C21 | 0.3° | 0.0° |
| C24 | C25 | C20 | O26 | 179.6° | 180.0° |
| C23 | C24 | C25 | C20 | 0.2° | 0.0° |
| C23 | C24 | C25 | F2 | 179.8° | 180.0° |
| C24 | C23 | C22 | F1 | 179.5° | 180.0° |
| C24 | C23 | C22 | C21 | 0.4° | 0.0° |
| C24 | C23 | C22 | H22 | 179.6° | 179.9° |
| C16 | C15 | O19 | N14 | 179.6° | 179.8° |
| C15 | C16 | C17 | C10 | 0.3° | 0.1° |
| C15 | C16 | C17 | O26 | 179.8° | 179.9° |
| C16 | C15 | N14 | C9 | 0.1° | 0.0° |
| C15 | C16 | O26 | C20 | 164.1° | 67.0° |
| C16 | C15 | N14 | C18 | 179.9° | 180.0° |
| C15 | C16 | C17 | H17 | 179.8° | 179.5° |
| O19 | C15 | C16 | C17 | 180.0° | 180.0° |
| O19 | C15 | N14 | C9 | 179.7° | 179.7° |
| O19 | C15 | C16 | O26 | 0.2° | 0.0° |
| O19 | C15 | N14 | C18 | 0.3° | 0.2° |
| C15 | N14 | C9 | C10 | 0.2° | 0.5° |
| N14 | C15 | C16 | C17 | 0.4° | 0.3° |
| C15 | N14 | C9 | C18 | 180.0° | 179.9° |
| C15 | N14 | C9 | N12 | 179.9° | 179.8° |
| N14 | C15 | C16 | O26 | 179.4° | 179.8° |
| C15 | N14 | C18 | H18 | 101.2° | 0.0° |
| C15 | N14 | C18 | H18A | 18.8° | 120.0° |
| C15 | N14 | C18 | H18B | 138.8° | 120.1° |
| C25 | C20 | C21 | C22 | 0.7° | 0.0° |
| C25 | C20 | C21 | O26 | 179.3° | 179.9° |
| C25 | C20 | O26 | C16 | 60.6° | 174.3° |
| C20 | C25 | C24 | H24 | 179.8° | 179.7° |
| C25 | C20 | C21 | H21 | 179.3° | 180.0° |
| F2 | C25 | C20 | C21 | 179.8° | 180.0° |
| F2 | C25 | C20 | O26 | 0.5° | 0.0° |
| F2 | C25 | C24 | H24 | 0.3° | 0.3° |
| N7 | C8 | N12 | N13 | 179.7° | 180.0° |
| N7 | C8 | N13 | C6 | 179.9° | 0.0° |
| C8 | N7 | C11 | C10 | 0.0° | 1.0° |
| N7 | C8 | N12 | C9 | 0.1° | 0.1° |
| C8 | N7 | C11 | H11 | 180.0° | 179.5° |
| N7 | C8 | N13 | HN13 | 59.9° | 180.0° |
| N12 | C8 | N13 | C6 | 0.4° | 180.0° |
| C8 | N12 | C9 | C10 | 0.1° | 0.0° |
| C8 | N12 | C9 | N14 | 179.6° | 179.2° |
| N12 | C8 | N7 | C11 | 0.2° | 0.6° |
| N12 | C8 | N13 | HN13 | 120.4° | 0.0° |
| C8 | N13 | C6 | HN13 | 120.0° | 180.0° |
| N13 | C8 | N12 | C9 | 179.8° | 180.0° |
| N13 | C8 | N7 | C11 | 179.9° | 179.5° |
| C8 | N13 | C6 | H6 | 30.4° | 34.8° |
| N13 | C6 | C1 | H1 | 66.1° | 63.2° |
| N13 | C6 | C1 | H1A | 53.6° | 56.9° |
| N13 | C6 | C5 | H5 | 53.5° | 56.9° |
| N13 | C6 | C5 | H5A | 66.7° | 63.2° |
| C17 | C10 | C9 | C11 | 179.8° | 179.6° |
| C10 | C17 | C16 | H17 | 180.0° | 179.6° |
| C17 | C10 | C9 | N14 | 0.3° | 0.7° |
| C17 | C10 | C9 | N12 | 180.0° | 180.0° |
| C17 | C10 | C11 | N7 | 180.0° | 179.5° |
| C10 | C17 | C16 | O26 | 179.5° | 180.0° |
| C17 | C10 | C11 | H11 | 0.1° | 0.0° |
| C9 | C10 | C17 | C16 | 0.1° | 0.4° |
| C10 | C9 | N14 | N12 | 179.7° | 179.2° |
| C9 | C10 | C11 | N7 | 0.2° | 0.9° |
| C10 | C9 | N14 | C18 | 179.7° | 179.5° |
| C9 | C10 | C17 | H17 | 179.9° | 180.0° |
| C9 | C10 | C11 | H11 | 179.8° | 179.6° |
| C11 | C10 | C17 | C16 | 179.7° | 180.0° |
| C11 | C10 | C9 | N14 | 179.4° | 179.7° |
| C11 | C10 | C9 | N12 | 0.3° | 0.5° |
| C10 | C11 | N7 | H11 | 180.0° | 179.5° |
| C11 | C10 | C17 | H17 | 0.4° | 0.4° |
| C17 | C16 | O26 | C20 | 15.7° | 113.0° |
| C23 | C22 | C21 | H22 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.8° | 0.0° |
| C22 | C23 | C24 | H24 | 179.9° | 179.7° |
| C23 | C22 | C21 | H21 | 179.2° | 180.0° |
| F1 | C23 | C22 | C21 | 179.9° | 179.9° |
| F1 | C23 | C24 | H24 | 0.6° | 0.2° |
| F1 | C23 | C22 | H22 | 0.1° | 0.0° |
| C22 | C21 | C20 | H21 | 180.0° | 180.0° |
| C22 | C21 | C20 | O26 | 179.9° | 179.9° |
| C21 | C20 | O26 | C16 | 120.1° | 5.6° |
| C20 | C21 | C22 | H22 | 179.2° | 179.9° |
| C9 | N14 | C18 | H18 | 78.7° | 180.0° |
| C9 | N14 | C18 | H18A | 161.3° | 60.0° |
| C9 | N14 | C18 | H18B | 41.3° | 60.0° |
| N12 | C9 | N14 | C18 | 0.0° | 0.3° |
| O26 | C16 | C17 | H17 | 0.4° | 0.4° |
| O26 | C20 | C21 | H21 | 0.1° | 0.1° |
| N14 | C18 | H18 | H18A | 120.0° | 120.1° |
| N14 | C18 | H18 | H18B | 120.0° | 120.0° |
| N14 | C18 | H18A | H18B | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 62.0° | 62.6° |
| H1 | C1 | C2 | H2A | 58.3° | 57.5° |
| H1 | C1 | C6 | H6 | 56.1° | 57.0° |
| H1A | C1 | C2 | H2 | 57.7° | 57.6° |
| H1A | C1 | C2 | H2A | 178.0° | 177.7° |
| H1A | C1 | C6 | H6 | 175.8° | 177.2° |
| H4 | C4 | C5 | H5 | 175.1° | 177.7° |
| H4 | C4 | C5 | H5A | 55.0° | 57.6° |
| H4A | C4 | C5 | H5 | 54.8° | 57.6° |
| H4A | C4 | C5 | H5A | 65.4° | 62.5° |
| H5 | C5 | C6 | H6 | 175.6° | 177.2° |
| H5A | C5 | C6 | H6 | 55.5° | 57.1° |
| H6 | C6 | N13 | HN13 | 89.6° | 145.2° |
| H22 | C22 | C21 | H21 | 0.8° | 0.1° |
| H18 | C18 | H18A | H18B | 120.0° | 119.9° |
