9FX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | C4 | sing | 1.33Å | 1.33Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.37Å | Aromatic |
| S1 | C4 | sing | 1.76Å | 1.77Å | |
| S1 | C5 | sing | 1.76Å | 1.75Å | |
| C4 | N2 | doub | 1.33Å | 1.33Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| C6 | C5 | doub | 1.36Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | O1 | sing | 1.34Å | 1.38Å | Aromatic |
| N2 | C3 | sing | 1.32Å | 1.33Å | Aromatic |
| C7 | C8 | doub | 1.37Å | 1.39Å | Aromatic |
| O1 | C8 | sing | 1.35Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.46Å | 1.45Å | |
| C9 | N3 | doub | 1.30Å | 1.28Å | |
| N3 | N4 | sing | 1.40Å | 1.38Å | |
| N4 | C10 | sing | 1.35Å | 1.35Å | |
| O2 | C10 | doub | 1.22Å | 1.23Å | |
| C10 | C11 | sing | 1.48Å | 1.49Å | |
| C11 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.37Å | Aromatic |
| C13 | F1 | sing | 1.35Å | 1.36Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C4 | 116.2° | 120.7° |
| N1 | C1 | C2 | 122.8° | 119.2° |
| N1 | C1 | H7 | 118.6° | 120.4° |
| N1 | C4 | S1 | 116.7° | 119.2° |
| N1 | C4 | N2 | 125.7° | 121.6° |
| C1 | C2 | C3 | 116.3° | 118.6° |
| C2 | C1 | H7 | 118.6° | 120.4° |
| C1 | C2 | H10 | 121.8° | 120.7° |
| C4 | S1 | C5 | 102.7° | 100.0° |
| S1 | C4 | N2 | 117.6° | 119.2° |
| S1 | C5 | C6 | 129.8° | 125.7° |
| S1 | C5 | O1 | 120.3° | 125.7° |
| C4 | N2 | C3 | 116.2° | 120.7° |
| C2 | C3 | N2 | 122.8° | 119.2° |
| C2 | C3 | H6 | 118.6° | 120.4° |
| C3 | C2 | H10 | 121.8° | 120.7° |
| C5 | C6 | C7 | 107.7° | 107.0° |
| C6 | C5 | O1 | 109.9° | 108.6° |
| C5 | C6 | H2 | 126.1° | 126.5° |
| C6 | C7 | C8 | 106.7° | 106.9° |
| C7 | C6 | H2 | 126.2° | 126.5° |
| C6 | C7 | H3 | 126.7° | 126.5° |
| C5 | O1 | C8 | 106.0° | 109.3° |
| N2 | C3 | H6 | 118.6° | 120.4° |
| C7 | C8 | O1 | 109.6° | 108.2° |
| C7 | C8 | C9 | 130.5° | 125.9° |
| C8 | C7 | H3 | 126.6° | 126.7° |
| O1 | C8 | C9 | 119.9° | 125.9° |
| C8 | C9 | N3 | 121.3° | 120.0° |
| C8 | C9 | H4 | 119.3° | 120.0° |
| C9 | N3 | N4 | 115.3° | 120.0° |
| N3 | C9 | H4 | 119.4° | 120.0° |
| N3 | N4 | C10 | 119.6° | 120.0° |
| N3 | N4 | H11 | 120.2° | 120.1° |
| N4 | C10 | O2 | 122.4° | 120.0° |
| N4 | C10 | C11 | 116.2° | 120.0° |
| C10 | N4 | H11 | 120.2° | 120.0° |
| O2 | C10 | C11 | 121.4° | 120.0° |
| C10 | C11 | C16 | 120.5° | 120.2° |
| C10 | C11 | C12 | 119.8° | 120.1° |
| C16 | C11 | C12 | 119.7° | 119.8° |
| C11 | C16 | C15 | 120.2° | 119.9° |
| C11 | C16 | H9 | 119.9° | 120.0° |
| C11 | C12 | C13 | 118.3° | 119.8° |
| C11 | C12 | H5 | 120.8° | 120.1° |
| C16 | C15 | C14 | 120.6° | 120.2° |
| C16 | C15 | H8 | 119.7° | 119.9° |
| C15 | C16 | H9 | 119.9° | 120.1° |
| C12 | C13 | C14 | 123.4° | 120.1° |
| C12 | C13 | F1 | 118.3° | 120.0° |
| C13 | C12 | H5 | 120.8° | 120.1° |
| C15 | C14 | C13 | 117.9° | 120.3° |
| C15 | C14 | H1 | 121.0° | 119.9° |
| C14 | C15 | H8 | 119.7° | 119.9° |
| C14 | C13 | F1 | 118.3° | 120.0° |
| C13 | C14 | H1 | 121.0° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | H7 | 180.0° | 180.0° |
| C1 | N1 | C4 | S1 | 179.9° | 179.8° |
| C1 | N1 | C4 | N2 | 0.2° | 0.1° |
| N1 | C1 | C2 | C3 | 0.1° | 0.0° |
| N1 | C1 | C2 | H10 | 179.9° | 180.0° |
| C4 | N1 | C1 | C2 | 0.1° | 0.0° |
| N1 | C4 | S1 | N2 | 179.9° | 179.7° |
| N1 | C4 | S1 | C5 | 156.4° | 0.3° |
| N1 | C4 | N2 | C3 | 0.0° | 0.1° |
| C4 | N1 | C1 | H7 | 179.9° | 180.0° |
| C1 | C2 | C3 | H10 | 180.0° | 180.0° |
| C1 | C2 | C3 | N2 | 0.2° | 0.0° |
| C1 | C2 | C3 | H6 | 179.8° | 180.0° |
| C4 | S1 | C5 | C6 | 86.1° | 179.7° |
| C4 | S1 | C5 | O1 | 94.6° | 0.0° |
| S1 | C4 | N2 | C3 | 180.0° | 179.7° |
| C5 | S1 | C4 | N2 | 23.5° | 180.0° |
| S1 | C5 | C6 | O1 | 179.4° | 179.7° |
| S1 | C5 | C6 | C7 | 178.3° | 179.7° |
| S1 | C5 | O1 | C8 | 177.6° | 179.7° |
| S1 | C5 | C6 | H2 | 1.7° | 0.3° |
| C4 | N2 | C3 | C2 | 0.2° | 0.0° |
| C4 | N2 | C3 | H6 | 179.8° | 180.0° |
| C2 | C3 | N2 | H6 | 180.0° | 179.9° |
| C3 | C2 | C1 | H7 | 179.9° | 180.0° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C6 | C5 | O1 | C8 | 1.9° | 0.0° |
| C5 | C6 | C7 | H3 | 179.9° | 179.9° |
| C7 | C6 | C5 | O1 | 1.1° | 0.0° |
| C6 | C7 | C8 | H3 | 180.0° | 179.9° |
| C6 | C7 | C8 | O1 | 1.3° | 0.0° |
| C6 | C7 | C8 | C9 | 178.6° | 180.0° |
| C5 | O1 | C8 | C7 | 1.9° | 0.0° |
| C5 | O1 | C8 | C9 | 178.0° | 180.0° |
| O1 | C5 | C6 | H2 | 178.9° | 180.0° |
| N2 | C3 | C2 | H10 | 179.8° | 180.0° |
| C7 | C8 | O1 | C9 | 179.9° | 180.0° |
| C7 | C8 | C9 | N3 | 179.3° | 180.0° |
| C8 | C7 | C6 | H2 | 179.9° | 180.0° |
| C7 | C8 | C9 | H4 | 0.7° | 0.0° |
| O1 | C8 | C9 | N3 | 0.9° | 0.0° |
| O1 | C8 | C7 | H3 | 178.8° | 179.9° |
| O1 | C8 | C9 | H4 | 179.1° | 180.0° |
| C8 | C9 | N3 | H4 | 180.0° | 180.0° |
| C8 | C9 | N3 | N4 | 179.3° | 180.0° |
| C9 | C8 | C7 | H3 | 1.4° | 0.0° |
| C9 | N3 | N4 | C10 | 174.3° | 180.0° |
| C9 | N3 | N4 | H11 | 5.7° | 0.0° |
| N3 | N4 | C10 | H11 | 180.0° | 180.0° |
| N3 | N4 | C10 | O2 | 0.0° | 0.0° |
| N3 | N4 | C10 | C11 | 179.4° | 180.0° |
| N4 | N3 | C9 | H4 | 0.7° | 0.1° |
| N4 | C10 | O2 | C11 | 179.4° | 180.0° |
| N4 | C10 | C11 | C16 | 1.9° | 180.0° |
| N4 | C10 | C11 | C12 | 178.1° | 0.2° |
| O2 | C10 | C11 | C16 | 178.7° | 0.0° |
| O2 | C10 | C11 | C12 | 1.4° | 179.8° |
| O2 | C10 | N4 | H11 | 180.0° | 180.0° |
| C10 | C11 | C16 | C12 | 179.9° | 179.8° |
| C10 | C11 | C16 | C15 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 179.9° | 180.0° |
| C10 | C11 | C12 | H5 | 0.1° | 0.2° |
| C10 | C11 | C16 | H9 | 0.1° | 0.3° |
| C11 | C10 | N4 | H11 | 0.6° | 0.0° |
| C11 | C16 | C15 | H9 | 180.0° | 179.7° |
| C16 | C11 | C12 | C13 | 0.0° | 0.2° |
| C11 | C16 | C15 | C14 | 0.0° | 0.0° |
| C16 | C11 | C12 | H5 | 180.0° | 180.0° |
| C11 | C16 | C15 | H8 | 180.0° | 180.0° |
| C12 | C11 | C16 | C15 | 0.0° | 0.2° |
| C11 | C12 | C13 | H5 | 180.0° | 179.8° |
| C11 | C12 | C13 | C14 | 0.0° | 0.0° |
| C11 | C12 | C13 | F1 | 179.9° | 179.9° |
| C12 | C11 | C16 | H9 | 180.0° | 180.0° |
| C16 | C15 | C14 | H8 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.0° | 0.3° |
| C16 | C15 | C14 | H1 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.3° |
| C12 | C13 | C14 | F1 | 179.9° | 179.9° |
| C12 | C13 | C14 | H1 | 180.0° | 180.0° |
| C15 | C14 | C13 | H1 | 180.0° | 179.6° |
| C15 | C14 | C13 | F1 | 179.9° | 179.8° |
| C14 | C15 | C16 | H9 | 180.0° | 179.7° |
| C14 | C13 | C12 | H5 | 180.0° | 179.7° |
| C13 | C14 | C15 | H8 | 180.0° | 179.7° |
| F1 | C13 | C14 | H1 | 0.1° | 0.1° |
| F1 | C13 | C12 | H5 | 0.1° | 0.2° |
| H1 | C14 | C15 | H8 | 0.0° | 0.1° |
| H2 | C6 | C7 | H3 | 0.1° | 0.1° |
| H6 | C3 | C2 | H10 | 0.2° | 0.1° |
| H7 | C1 | C2 | H10 | 0.1° | 0.0° |
| H8 | C15 | C16 | H9 | 0.1° | 0.3° |
