4FX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | O2 | sing | 1.36Å | 1.38Å | |
| C8 | C9 | sing | 1.51Å | 1.49Å | |
| C1 | O2 | sing | 1.43Å | 1.39Å | |
| C9 | N10 | sing | 1.46Å | 1.44Å | |
| N10 | C11 | sing | 1.38Å | 1.44Å | |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.37Å | 1.40Å | Aromatic |
| C11 | N16 | sing | 1.33Å | 1.34Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| N16 | C15 | doub | 1.32Å | 1.34Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C17 | sing | 1.48Å | 1.49Å | |
| C17 | O19 | doub | 1.22Å | 1.22Å | |
| C17 | N18 | sing | 1.35Å | 1.44Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| N18 | H13 | sing | 0.97Å | 1.00Å | |
| N18 | H14 | sing | 0.97Å | 1.00Å | |
| N10 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 120.2° | 120.0° |
| C5 | C6 | C7 | 120.2° | 120.1° |
| C5 | C6 | H1 | 119.9° | 120.0° |
| C6 | C5 | H2 | 119.9° | 120.0° |
| C5 | C4 | C3 | 119.7° | 120.0° |
| C4 | C5 | H2 | 119.9° | 120.0° |
| C5 | C4 | H5 | 120.2° | 120.0° |
| C6 | C7 | C8 | 119.7° | 120.1° |
| C7 | C6 | H1 | 119.9° | 119.9° |
| C6 | C7 | H4 | 120.2° | 119.9° |
| C4 | C3 | C8 | 119.9° | 119.9° |
| C4 | C3 | O2 | 120.7° | 120.1° |
| C3 | C4 | H5 | 120.1° | 120.0° |
| C7 | C8 | C3 | 120.4° | 120.0° |
| C7 | C8 | C9 | 119.7° | 120.0° |
| C8 | C7 | H4 | 120.1° | 120.0° |
| C8 | C3 | O2 | 119.4° | 120.1° |
| C3 | C8 | C9 | 119.9° | 120.0° |
| C3 | O2 | C1 | 120.3° | 117.0° |
| C8 | C9 | N10 | 115.5° | 109.5° |
| C8 | C9 | H11 | 108.0° | 109.5° |
| C8 | C9 | H12 | 108.0° | 109.5° |
| O2 | C1 | H8 | 109.5° | 109.5° |
| O2 | C1 | H9 | 109.5° | 109.5° |
| O2 | C1 | H10 | 109.5° | 109.5° |
| C9 | N10 | C11 | 118.6° | 120.0° |
| N10 | C9 | H11 | 107.9° | 109.5° |
| N10 | C9 | H12 | 108.0° | 109.5° |
| C9 | N10 | H15 | 107.1° | 120.0° |
| N10 | C11 | C12 | 119.2° | 119.5° |
| N10 | C11 | N16 | 119.1° | 119.5° |
| C11 | N10 | H15 | 107.1° | 120.0° |
| C11 | C12 | C13 | 118.9° | 119.4° |
| C12 | C11 | N16 | 121.7° | 121.0° |
| C11 | C12 | H6 | 120.5° | 120.3° |
| C12 | C13 | C14 | 118.4° | 118.5° |
| C12 | C13 | H3 | 120.8° | 120.7° |
| C13 | C12 | H6 | 120.5° | 120.3° |
| C11 | N16 | C15 | 120.4° | 121.6° |
| C13 | C14 | C15 | 119.4° | 119.0° |
| C13 | C14 | C17 | 121.8° | 120.5° |
| C14 | C13 | H3 | 120.8° | 120.7° |
| N16 | C15 | C14 | 121.2° | 120.5° |
| N16 | C15 | H7 | 119.4° | 119.7° |
| C15 | C14 | C17 | 118.8° | 120.5° |
| C14 | C15 | H7 | 119.4° | 119.7° |
| C14 | C17 | O19 | 119.3° | 120.0° |
| C14 | C17 | N18 | 120.4° | 120.0° |
| O19 | C17 | N18 | 120.3° | 120.0° |
| C17 | N18 | H13 | 120.0° | 120.0° |
| C17 | N18 | H14 | 120.0° | 120.1° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H10 | 109.4° | 109.4° |
| H9 | C1 | H10 | 109.5° | 109.4° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| H13 | N18 | H14 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | H1 | 180.0° | 179.7° |
| C6 | C5 | C4 | C3 | 0.3° | 0.1° |
| C5 | C6 | C7 | C8 | 0.0° | 0.3° |
| C5 | C6 | C7 | H4 | 180.0° | 179.8° |
| C6 | C5 | C4 | H5 | 179.7° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C5 | C4 | C3 | H5 | 180.0° | 179.9° |
| C5 | C4 | C3 | C8 | 0.6° | 0.2° |
| C5 | C4 | C3 | O2 | 179.9° | 180.0° |
| C4 | C5 | C6 | H1 | 180.0° | 179.7° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | C3 | 0.3° | 0.5° |
| C6 | C7 | C8 | C9 | 179.6° | 180.0° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C4 | C3 | C8 | C7 | 0.6° | 0.5° |
| C4 | C3 | C8 | O2 | 179.5° | 179.8° |
| C4 | C3 | C8 | C9 | 179.8° | 180.0° |
| C4 | C3 | O2 | C1 | 11.8° | 0.0° |
| C3 | C4 | C5 | H2 | 179.7° | 180.0° |
| C7 | C8 | C3 | C9 | 179.2° | 179.5° |
| C7 | C8 | C3 | O2 | 179.9° | 179.7° |
| C7 | C8 | C9 | N10 | 121.6° | 100.0° |
| C8 | C7 | C6 | H1 | 180.0° | 180.0° |
| C7 | C8 | C9 | H11 | 0.8° | 20.0° |
| C7 | C8 | C9 | H12 | 117.5° | 140.0° |
| C8 | C3 | O2 | C1 | 168.7° | 179.7° |
| C3 | C8 | C9 | N10 | 57.6° | 79.5° |
| C3 | C8 | C7 | H4 | 179.7° | 179.5° |
| C8 | C3 | C4 | H5 | 179.4° | 179.7° |
| C3 | C8 | C9 | H11 | 178.5° | 160.5° |
| C3 | C8 | C9 | H12 | 63.3° | 40.5° |
| O2 | C3 | C8 | C9 | 0.7° | 0.3° |
| O2 | C3 | C4 | H5 | 0.0° | 0.1° |
| C3 | O2 | C1 | H8 | 180.0° | 180.0° |
| C3 | O2 | C1 | H9 | 60.0° | 60.0° |
| C3 | O2 | C1 | H10 | 60.0° | 60.0° |
| C8 | C9 | N10 | H11 | 120.9° | 120.0° |
| C8 | C9 | N10 | H12 | 120.9° | 120.0° |
| C8 | C9 | N10 | C11 | 66.6° | 180.0° |
| C9 | C8 | C7 | H4 | 0.5° | 0.0° |
| C8 | C9 | H11 | H12 | 117.3° | 120.0° |
| C8 | C9 | N10 | H15 | 172.1° | 0.0° |
| O2 | C1 | H8 | H9 | 120.0° | 120.1° |
| O2 | C1 | H8 | H10 | 120.0° | 120.0° |
| O2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C9 | N10 | C11 | H15 | 121.3° | 180.0° |
| C9 | N10 | C11 | C12 | 21.1° | 0.0° |
| C9 | N10 | C11 | N16 | 159.3° | 180.0° |
| N10 | C9 | H11 | H12 | 117.3° | 120.0° |
| N10 | C11 | C12 | N16 | 179.5° | 180.0° |
| N10 | C11 | C12 | C13 | 179.7° | 179.9° |
| N10 | C11 | N16 | C15 | 179.7° | 179.7° |
| N10 | C11 | C12 | H6 | 0.3° | 0.0° |
| C11 | N10 | C9 | H11 | 54.3° | 59.9° |
| C11 | N10 | C9 | H12 | 172.5° | 60.0° |
| C11 | C12 | C13 | H6 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | N16 | C15 | 0.2° | 0.3° |
| C11 | C12 | C13 | H3 | 179.9° | 179.7° |
| C12 | C11 | N10 | H15 | 100.2° | 180.0° |
| C13 | C12 | C11 | N16 | 0.1° | 0.0° |
| C12 | C13 | C14 | H3 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.2° | 0.3° |
| C12 | C13 | C14 | C17 | 180.0° | 179.7° |
| C11 | N16 | C15 | C14 | 0.0° | 0.6° |
| N16 | C11 | C12 | H6 | 179.8° | 180.0° |
| C11 | N16 | C15 | H7 | 180.0° | 180.0° |
| N16 | C11 | N10 | H15 | 79.4° | 0.0° |
| C13 | C14 | C15 | N16 | 0.2° | 0.5° |
| C13 | C14 | C15 | C17 | 179.8° | 179.9° |
| C13 | C14 | C17 | O19 | 18.5° | 0.1° |
| C13 | C14 | C17 | N18 | 161.8° | 180.0° |
| C14 | C13 | C12 | H6 | 179.9° | 179.9° |
| C13 | C14 | C15 | H7 | 179.8° | 180.0° |
| N16 | C15 | C14 | H7 | 180.0° | 179.4° |
| N16 | C15 | C14 | C17 | 180.0° | 179.4° |
| C15 | C14 | C17 | O19 | 161.2° | 180.0° |
| C15 | C14 | C17 | N18 | 18.4° | 0.1° |
| C15 | C14 | C13 | H3 | 179.7° | 180.0° |
| C14 | C17 | O19 | N18 | 179.7° | 179.9° |
| C17 | C14 | C13 | H3 | 0.0° | 0.1° |
| C17 | C14 | C15 | H7 | 0.1° | 0.0° |
| C14 | C17 | N18 | H13 | 179.7° | 0.0° |
| C14 | C17 | N18 | H14 | 0.3° | 179.9° |
| O19 | C17 | N18 | H13 | 0.0° | 180.0° |
| O19 | C17 | N18 | H14 | 180.0° | 0.0° |
| C17 | N18 | H13 | H14 | 180.0° | 180.0° |
| H1 | C6 | C5 | H2 | 0.0° | 0.3° |
| H1 | C6 | C7 | H4 | 0.0° | 0.1° |
| H2 | C5 | C4 | H5 | 0.3° | 0.1° |
| H3 | C13 | C12 | H6 | 0.1° | 0.3° |
| H8 | C1 | H9 | H10 | 119.9° | 119.9° |
| H11 | C9 | N10 | H15 | 67.0° | 120.0° |
| H12 | C9 | N10 | H15 | 51.2° | 120.0° |
