3F4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C13 | doub | 1.22Å | 1.26Å | |
| C13 | N1 | sing | 1.35Å | 1.35Å | |
| C13 | C8 | sing | 1.47Å | 1.49Å | |
| N1 | C6 | sing | 1.37Å | 1.35Å | |
| C6 | C3 | sing | 1.48Å | 1.48Å | |
| C6 | N | doub | 1.31Å | 1.36Å | |
| C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C | sing | 1.39Å | 1.38Å | Aromatic |
| C | O | sing | 1.36Å | 1.35Å | |
| C | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| N | C7 | sing | 1.35Å | 1.35Å | |
| C7 | C8 | sing | 1.41Å | 1.45Å | Aromatic |
| C7 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| O | H | sing | 0.97Å | 0.95Å | |
| C1 | HA | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C13 | N1 | 122.1° | 121.3° |
| O1 | C13 | C8 | 120.2° | 121.2° |
| N1 | C13 | C8 | 117.7° | 117.5° |
| C13 | N1 | C6 | 122.3° | 120.4° |
| C13 | N1 | H1 | 118.8° | 119.8° |
| C13 | C8 | C7 | 116.9° | 118.2° |
| C13 | C8 | C9 | 123.8° | 121.8° |
| N1 | C6 | C3 | 120.2° | 118.5° |
| N1 | C6 | N | 122.0° | 123.0° |
| C6 | N1 | H1 | 118.9° | 119.8° |
| C3 | C6 | N | 117.7° | 118.5° |
| C6 | C3 | C4 | 120.2° | 120.1° |
| C6 | C3 | C2 | 119.3° | 120.1° |
| C6 | N | C7 | 121.4° | 121.7° |
| C4 | C3 | C2 | 120.2° | 119.8° |
| C3 | C4 | C5 | 119.6° | 119.9° |
| C3 | C4 | H4 | 120.2° | 120.0° |
| C3 | C2 | C1 | 119.7° | 119.9° |
| C3 | C2 | H2 | 120.2° | 120.1° |
| C4 | C5 | C | 119.7° | 120.1° |
| C5 | C4 | H4 | 120.2° | 120.0° |
| C4 | C5 | H5 | 120.1° | 120.0° |
| C5 | C | O | 119.6° | 119.9° |
| C5 | C | C1 | 120.9° | 120.2° |
| C | C5 | H5 | 120.2° | 119.9° |
| O | C | C1 | 119.5° | 119.9° |
| C | O | H | 109.5° | 113.9° |
| C | C1 | C2 | 119.8° | 120.1° |
| C | C1 | HA | 120.1° | 120.0° |
| C1 | C2 | H2 | 120.2° | 120.1° |
| C2 | C1 | HA | 120.1° | 119.9° |
| N | C7 | C8 | 119.4° | 119.2° |
| N | C7 | C12 | 121.9° | 121.5° |
| C8 | C7 | C12 | 118.7° | 119.3° |
| C7 | C8 | C9 | 119.3° | 120.0° |
| C7 | C12 | C11 | 120.4° | 119.7° |
| C7 | C12 | H12 | 119.8° | 120.1° |
| C8 | C9 | C10 | 120.9° | 119.6° |
| C8 | C9 | H9 | 119.6° | 120.2° |
| C12 | C11 | C10 | 121.4° | 120.9° |
| C11 | C12 | H12 | 119.8° | 120.2° |
| C12 | C11 | H11 | 119.3° | 119.6° |
| C11 | C10 | C9 | 119.4° | 120.5° |
| C10 | C11 | H11 | 119.3° | 119.6° |
| C11 | C10 | H10 | 120.3° | 119.7° |
| C10 | C9 | H9 | 119.6° | 120.2° |
| C9 | C10 | H10 | 120.3° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C13 | N1 | C8 | 177.7° | 179.8° |
| O1 | C13 | N1 | C6 | 178.5° | 179.9° |
| O1 | C13 | C8 | C7 | 177.8° | 179.7° |
| O1 | C13 | C8 | C9 | 2.3° | 0.0° |
| O1 | C13 | N1 | H1 | 1.5° | 0.0° |
| C13 | N1 | C6 | H1 | 180.0° | 179.9° |
| C13 | N1 | C6 | C3 | 180.0° | 180.0° |
| C13 | N1 | C6 | N | 3.1° | 0.0° |
| N1 | C13 | C8 | C7 | 4.4° | 0.6° |
| N1 | C13 | C8 | C9 | 175.5° | 179.7° |
| C8 | C13 | N1 | C6 | 3.8° | 0.3° |
| C13 | C8 | C7 | N | 4.5° | 0.6° |
| C13 | C8 | C7 | C9 | 179.8° | 179.7° |
| C13 | C8 | C7 | C12 | 178.0° | 179.8° |
| C13 | C8 | C9 | C10 | 177.6° | 179.2° |
| C8 | C13 | N1 | H1 | 176.2° | 179.8° |
| C13 | C8 | C9 | H9 | 2.4° | 0.0° |
| N1 | C6 | C3 | N | 177.0° | 179.9° |
| N1 | C6 | C3 | C4 | 16.1° | 180.0° |
| N1 | C6 | C3 | C2 | 170.1° | 0.3° |
| N1 | C6 | N | C7 | 3.1° | 0.0° |
| C6 | C3 | C4 | C2 | 173.7° | 179.7° |
| C6 | C3 | C4 | C5 | 177.8° | 180.0° |
| C6 | C3 | C2 | C1 | 178.5° | 179.8° |
| C3 | C6 | N | C7 | 179.9° | 180.0° |
| C3 | C6 | N1 | H1 | 0.0° | 0.1° |
| C6 | C3 | C4 | H4 | 2.2° | 0.1° |
| C6 | C3 | C2 | H2 | 1.5° | 0.0° |
| N | C6 | C3 | C4 | 160.9° | 0.1° |
| N | C6 | C3 | C2 | 12.8° | 179.8° |
| C6 | N | C7 | C8 | 3.9° | 0.3° |
| C6 | N | C7 | C12 | 178.7° | 179.9° |
| N | C6 | N1 | H1 | 176.8° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C | 2.2° | 0.0° |
| C4 | C3 | C2 | C1 | 4.7° | 0.5° |
| C4 | C3 | C2 | H2 | 175.3° | 179.7° |
| C3 | C4 | C5 | H5 | 177.8° | 180.0° |
| C2 | C3 | C4 | C5 | 4.2° | 0.3° |
| C3 | C2 | C1 | C | 3.4° | 0.5° |
| C3 | C2 | C1 | H2 | 180.0° | 179.8° |
| C2 | C3 | C4 | H4 | 175.9° | 179.8° |
| C3 | C2 | C1 | HA | 176.6° | 179.8° |
| C4 | C5 | C | H5 | 180.0° | 180.0° |
| C4 | C5 | C | O | 179.1° | 180.0° |
| C4 | C5 | C | C1 | 0.9° | 0.0° |
| C5 | C | O | C1 | 180.0° | 179.9° |
| C5 | C | C1 | C2 | 1.5° | 0.3° |
| C | C5 | C4 | H4 | 177.8° | 180.0° |
| C5 | C | O | H | 180.0° | 90.0° |
| C5 | C | C1 | HA | 178.5° | 180.0° |
| O | C | C1 | C2 | 178.5° | 179.8° |
| O | C | C5 | H5 | 0.9° | 0.0° |
| O | C | C1 | HA | 1.5° | 0.0° |
| C | C1 | C2 | HA | 180.0° | 179.7° |
| C | C1 | C2 | H2 | 176.6° | 179.7° |
| C1 | C | C5 | H5 | 179.1° | 180.0° |
| C1 | C | O | H | 0.0° | 90.0° |
| N | C7 | C8 | C12 | 177.5° | 179.6° |
| N | C7 | C8 | C9 | 175.4° | 179.7° |
| N | C7 | C12 | C11 | 176.9° | 180.0° |
| N | C7 | C12 | H12 | 3.1° | 0.1° |
| C8 | C7 | C12 | C11 | 0.6° | 0.4° |
| C7 | C8 | C9 | C10 | 2.5° | 0.5° |
| C8 | C7 | C12 | H12 | 179.4° | 179.8° |
| C7 | C8 | C9 | H9 | 177.5° | 179.7° |
| C12 | C7 | C8 | C9 | 2.2° | 0.1° |
| C7 | C12 | C11 | H12 | 180.0° | 179.9° |
| C7 | C12 | C11 | C10 | 0.6° | 0.1° |
| C7 | C12 | C11 | H11 | 179.4° | 180.0° |
| C8 | C9 | C10 | C11 | 1.3° | 0.9° |
| C8 | C9 | C10 | H9 | 180.0° | 179.2° |
| C8 | C9 | C10 | H10 | 178.7° | 179.7° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.3° | 0.6° |
| C12 | C11 | C10 | H10 | 179.7° | 180.0° |
| C11 | C10 | C9 | H10 | 180.0° | 179.4° |
| C10 | C11 | C12 | H12 | 179.4° | 179.9° |
| C11 | C10 | C9 | H9 | 178.7° | 180.0° |
| C9 | C10 | C11 | H11 | 179.7° | 179.4° |
| H4 | C4 | C5 | H5 | 2.2° | 0.1° |
| H2 | C2 | C1 | HA | 3.4° | 0.1° |
| H12 | C12 | C11 | H11 | 0.6° | 0.1° |
| H9 | C9 | C10 | H10 | 1.3° | 0.6° |
| H11 | C11 | C10 | H10 | 0.3° | 0.0° |
