1JF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| CL4 | C15 | sing | 1.74Å | 1.72Å | |
| C13 | C12 | sing | 1.40Å | 1.43Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C20 | sing | 1.47Å | 1.47Å | |
| C12 | C11 | doub | 1.40Å | 1.44Å | Aromatic |
| C16 | C11 | sing | 1.39Å | 1.43Å | Aromatic |
| C20 | O22 | doub | 1.22Å | 1.34Å | |
| C20 | O21 | sing | 1.35Å | 1.22Å | |
| C11 | N10 | sing | 1.39Å | 1.44Å | |
| N10 | S7 | sing | 1.66Å | 1.69Å | |
| O8 | S7 | doub | 1.42Å | 1.45Å | |
| S7 | C1 | sing | 1.76Å | 1.79Å | |
| S7 | O9 | doub | 1.42Å | 1.45Å | |
| C1 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.43Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| CL1 | C2 | sing | 1.74Å | 1.72Å | |
| C2 | C3 | doub | 1.38Å | 1.43Å | Aromatic |
| C5 | CL3 | sing | 1.74Å | 1.73Å | |
| C5 | C4 | doub | 1.38Å | 1.44Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.43Å | Aromatic |
| C4 | CL2 | sing | 1.74Å | 1.74Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| N10 | H3 | sing | 0.97Å | 1.00Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| O21 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 119.5° | 120.4° |
| C14 | C13 | C12 | 120.8° | 119.9° |
| C14 | C13 | H4 | 119.6° | 120.0° |
| C13 | C14 | H5 | 120.2° | 119.8° |
| C14 | C15 | CL4 | 120.1° | 119.9° |
| C14 | C15 | C16 | 120.5° | 120.4° |
| C15 | C14 | H5 | 120.2° | 119.8° |
| CL4 | C15 | C16 | 119.3° | 119.7° |
| C13 | C12 | C20 | 118.6° | 120.2° |
| C13 | C12 | C11 | 119.1° | 119.6° |
| C12 | C13 | H4 | 119.6° | 120.1° |
| C15 | C16 | C11 | 120.7° | 120.0° |
| C15 | C16 | H6 | 119.6° | 120.0° |
| C20 | C12 | C11 | 122.3° | 120.2° |
| C12 | C20 | O22 | 112.0° | 120.0° |
| C12 | C20 | O21 | 125.8° | 120.0° |
| C12 | C11 | C16 | 119.3° | 119.6° |
| C12 | C11 | N10 | 122.7° | 120.2° |
| C16 | C11 | N10 | 118.0° | 120.1° |
| C11 | C16 | H6 | 119.7° | 120.0° |
| O22 | C20 | O21 | 122.2° | 120.0° |
| C20 | O21 | H7 | 109.5° | 117.0° |
| C11 | N10 | S7 | 123.6° | 120.0° |
| C11 | N10 | H3 | 105.8° | 120.0° |
| N10 | S7 | O8 | 110.7° | 106.4° |
| N10 | S7 | C1 | 105.9° | 107.2° |
| N10 | S7 | O9 | 107.7° | 106.4° |
| S7 | N10 | H3 | 105.8° | 120.0° |
| O8 | S7 | C1 | 111.0° | 106.4° |
| O8 | S7 | O9 | 115.4° | 123.2° |
| C1 | S7 | O9 | 105.6° | 106.4° |
| S7 | C1 | C6 | 116.3° | 120.0° |
| S7 | C1 | C2 | 124.6° | 120.0° |
| C6 | C1 | C2 | 119.1° | 120.0° |
| C1 | C6 | C5 | 121.2° | 120.0° |
| C1 | C6 | H2 | 119.4° | 120.0° |
| C1 | C2 | CL1 | 125.3° | 120.0° |
| C1 | C2 | C3 | 119.8° | 120.1° |
| C6 | C5 | CL3 | 116.7° | 120.0° |
| C6 | C5 | C4 | 119.7° | 119.9° |
| C5 | C6 | H2 | 119.4° | 119.9° |
| CL1 | C2 | C3 | 114.9° | 120.0° |
| C2 | C3 | C4 | 121.0° | 120.0° |
| C2 | C3 | H1 | 119.5° | 120.0° |
| CL3 | C5 | C4 | 123.6° | 120.0° |
| C5 | C4 | C3 | 119.2° | 120.0° |
| C5 | C4 | CL2 | 123.6° | 120.0° |
| C3 | C4 | CL2 | 117.2° | 120.0° |
| C4 | C3 | H1 | 119.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H5 | 180.0° | 180.0° |
| C13 | C14 | C15 | CL4 | 179.9° | 180.0° |
| C14 | C13 | C12 | H4 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.3° |
| C14 | C13 | C12 | C20 | 179.8° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C14 | C15 | CL4 | C16 | 179.9° | 179.7° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C14 | C15 | C16 | C11 | 0.2° | 0.6° |
| C15 | C14 | C13 | H4 | 179.9° | 179.9° |
| C14 | C15 | C16 | H6 | 179.8° | 180.0° |
| CL4 | C15 | C16 | C11 | 179.7° | 179.7° |
| CL4 | C15 | C14 | H5 | 0.1° | 0.0° |
| CL4 | C15 | C16 | H6 | 0.3° | 0.3° |
| C13 | C12 | C20 | C11 | 179.9° | 180.0° |
| C13 | C12 | C11 | C16 | 0.1° | 0.3° |
| C13 | C12 | C20 | O22 | 130.7° | 180.0° |
| C13 | C12 | C20 | O21 | 49.4° | 0.0° |
| C13 | C12 | C11 | N10 | 179.9° | 179.9° |
| C12 | C13 | C14 | H5 | 179.9° | 180.0° |
| C15 | C16 | C11 | C12 | 0.2° | 0.6° |
| C15 | C16 | C11 | H6 | 180.0° | 179.4° |
| C15 | C16 | C11 | N10 | 179.8° | 179.8° |
| C16 | C15 | C14 | H5 | 180.0° | 179.7° |
| C20 | C12 | C11 | C16 | 180.0° | 179.8° |
| C12 | C20 | O22 | O21 | 179.9° | 180.0° |
| C20 | C12 | C11 | N10 | 0.0° | 0.1° |
| C20 | C12 | C13 | H4 | 0.2° | 0.0° |
| C12 | C20 | O21 | H7 | 180.0° | 180.0° |
| C12 | C11 | C16 | N10 | 180.0° | 179.7° |
| C11 | C12 | C20 | O22 | 49.4° | 0.0° |
| C11 | C12 | C20 | O21 | 130.5° | 180.0° |
| C12 | C11 | N10 | S7 | 140.7° | 144.1° |
| C12 | C11 | N10 | H3 | 97.4° | 35.9° |
| C11 | C12 | C13 | H4 | 179.9° | 180.0° |
| C12 | C11 | C16 | H6 | 179.8° | 180.0° |
| C16 | C11 | N10 | S7 | 39.4° | 35.5° |
| C16 | C11 | N10 | H3 | 82.6° | 144.5° |
| O22 | C20 | O21 | H7 | 0.0° | 0.0° |
| C11 | N10 | S7 | H3 | 121.9° | 180.0° |
| C11 | N10 | S7 | O8 | 69.8° | 178.8° |
| C11 | N10 | S7 | C1 | 50.6° | 67.6° |
| C11 | N10 | S7 | O9 | 163.2° | 45.9° |
| N10 | C11 | C16 | H6 | 0.2° | 0.3° |
| N10 | S7 | O8 | C1 | 117.2° | 114.1° |
| N10 | S7 | O8 | O9 | 122.7° | 122.9° |
| N10 | S7 | C1 | O9 | 114.1° | 113.5° |
| N10 | S7 | C1 | C6 | 122.4° | 116.6° |
| N10 | S7 | C1 | C2 | 57.4° | 63.1° |
| O8 | S7 | C1 | O9 | 125.8° | 132.9° |
| O8 | S7 | C1 | C6 | 2.3° | 129.8° |
| O8 | S7 | C1 | C2 | 177.5° | 50.4° |
| O8 | S7 | N10 | H3 | 52.2° | 1.2° |
| S7 | C1 | C6 | C2 | 179.8° | 179.8° |
| S7 | C1 | C6 | C5 | 179.7° | 179.7° |
| S7 | C1 | C2 | CL1 | 0.1° | 0.2° |
| S7 | C1 | C2 | C3 | 179.7° | 179.8° |
| S7 | C1 | C6 | H2 | 0.3° | 0.3° |
| C1 | S7 | N10 | H3 | 172.5° | 112.4° |
| O9 | S7 | C1 | C6 | 123.5° | 3.1° |
| O9 | S7 | C1 | C2 | 56.7° | 176.6° |
| O9 | S7 | N10 | H3 | 74.9° | 134.1° |
| C1 | C6 | C5 | H2 | 180.0° | 180.0° |
| C6 | C1 | C2 | CL1 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C6 | C5 | CL3 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C1 | C2 | CL1 | C3 | 179.8° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H1 | 179.9° | 180.0° |
| C2 | C1 | C6 | H2 | 179.9° | 180.0° |
| C6 | C5 | CL3 | C4 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | CL2 | 179.8° | 180.0° |
| CL1 | C2 | C3 | C4 | 179.9° | 180.0° |
| CL1 | C2 | C3 | H1 | 0.1° | 0.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | CL2 | 179.8° | 180.0° |
| CL3 | C5 | C4 | C3 | 179.9° | 180.0° |
| CL3 | C5 | C4 | CL2 | 0.2° | 0.0° |
| CL3 | C5 | C6 | H2 | 0.0° | 0.0° |
| C5 | C4 | C3 | CL2 | 179.8° | 180.0° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| CL2 | C4 | C3 | H1 | 0.2° | 0.0° |
| H4 | C13 | C14 | H5 | 0.2° | 0.0° |
