6IQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL2 | C10 | sing | 1.74Å | 1.75Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | CL1 | sing | 1.74Å | 1.73Å | |
| C13 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.43Å | Aromatic |
| C8 | S1 | sing | 1.76Å | 1.76Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| S1 | O1 | doub | 1.42Å | 1.42Å | |
| S1 | O2 | doub | 1.42Å | 1.42Å | |
| S1 | N1 | sing | 1.66Å | 1.67Å | |
| C6 | N1 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C1 | doub | 1.41Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.37Å | 1.38Å | Aromatic |
| N1 | C7 | sing | 1.36Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | N2 | sing | 1.36Å | 1.40Å | Aromatic |
| C7 | N2 | doub | 1.30Å | 1.31Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL2 | C10 | C11 | 117.4° | 120.1° |
| CL2 | C10 | C9 | 122.4° | 120.0° |
| C12 | C11 | C10 | 120.8° | 120.1° |
| C11 | C12 | C13 | 120.8° | 120.0° |
| C12 | C11 | H4 | 119.6° | 120.0° |
| C11 | C12 | H5 | 119.6° | 120.0° |
| C11 | C10 | C9 | 120.2° | 119.9° |
| C10 | C11 | H4 | 119.6° | 119.9° |
| C12 | C13 | CL1 | 116.4° | 120.0° |
| C12 | C13 | C8 | 120.4° | 120.0° |
| C13 | C12 | H5 | 119.6° | 120.0° |
| C10 | C9 | C8 | 119.6° | 120.1° |
| C10 | C9 | H8 | 120.2° | 120.0° |
| CL1 | C13 | C8 | 123.2° | 120.0° |
| C13 | C8 | C9 | 118.3° | 119.9° |
| C13 | C8 | S1 | 120.0° | 120.0° |
| C9 | C8 | S1 | 121.7° | 120.0° |
| C8 | C9 | H8 | 120.2° | 120.0° |
| C8 | S1 | O1 | 109.0° | 106.4° |
| C8 | S1 | O2 | 110.5° | 106.4° |
| C8 | S1 | N1 | 105.7° | 107.2° |
| C4 | C5 | C6 | 117.2° | 119.7° |
| C5 | C4 | C3 | 121.2° | 120.4° |
| C5 | C4 | H1 | 119.4° | 119.8° |
| C4 | C5 | H2 | 121.4° | 120.1° |
| C5 | C6 | N1 | 132.3° | 134.1° |
| C5 | C6 | C1 | 122.3° | 119.9° |
| C6 | C5 | H2 | 121.4° | 120.2° |
| C4 | C3 | C2 | 121.6° | 120.7° |
| C3 | C4 | H1 | 119.4° | 119.8° |
| C4 | C3 | H7 | 119.2° | 119.6° |
| O1 | S1 | O2 | 119.3° | 123.2° |
| O1 | S1 | N1 | 106.3° | 106.4° |
| O2 | S1 | N1 | 104.9° | 106.4° |
| S1 | N1 | C6 | 125.4° | 126.3° |
| S1 | N1 | C7 | 129.0° | 126.4° |
| N1 | C6 | C1 | 105.4° | 106.0° |
| C6 | N1 | C7 | 105.6° | 107.3° |
| C6 | C1 | C2 | 119.9° | 119.5° |
| C6 | C1 | N2 | 110.0° | 106.9° |
| C3 | C2 | C1 | 117.8° | 119.9° |
| C3 | C2 | H6 | 121.1° | 120.1° |
| C2 | C3 | H7 | 119.2° | 119.7° |
| N1 | C7 | N2 | 113.9° | 110.1° |
| N1 | C7 | H3 | 123.0° | 124.9° |
| C2 | C1 | N2 | 130.1° | 133.6° |
| C1 | C2 | H6 | 121.1° | 120.0° |
| C1 | N2 | C7 | 105.2° | 109.7° |
| N2 | C7 | H3 | 123.1° | 125.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL2 | C10 | C11 | C12 | 179.8° | 179.7° |
| CL2 | C10 | C11 | C9 | 179.8° | 179.9° |
| CL2 | C10 | C9 | C8 | 179.8° | 180.0° |
| CL2 | C10 | C11 | H4 | 0.2° | 0.0° |
| CL2 | C10 | C9 | H8 | 0.2° | 0.0° |
| C12 | C11 | C10 | H4 | 180.0° | 179.7° |
| C11 | C12 | C13 | H5 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.4° | 0.4° |
| C11 | C12 | C13 | CL1 | 179.6° | 179.9° |
| C11 | C12 | C13 | C8 | 0.6° | 0.1° |
| C10 | C11 | C12 | C13 | 0.5° | 0.4° |
| C11 | C10 | C9 | C8 | 0.4° | 0.1° |
| C10 | C11 | C12 | H5 | 179.5° | 179.8° |
| C11 | C10 | C9 | H8 | 179.6° | 179.9° |
| C12 | C13 | CL1 | C8 | 179.8° | 180.0° |
| C12 | C13 | C8 | C9 | 0.6° | 0.2° |
| C12 | C13 | C8 | S1 | 179.7° | 180.0° |
| C13 | C12 | C11 | H4 | 179.5° | 180.0° |
| C10 | C9 | C8 | C13 | 0.5° | 0.2° |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| C10 | C9 | C8 | S1 | 179.6° | 180.0° |
| C9 | C10 | C11 | H4 | 179.6° | 180.0° |
| CL1 | C13 | C8 | C9 | 179.6° | 179.8° |
| CL1 | C13 | C8 | S1 | 0.4° | 0.1° |
| CL1 | C13 | C12 | H5 | 0.4° | 0.0° |
| C13 | C8 | C9 | S1 | 179.1° | 179.7° |
| C13 | C8 | S1 | O1 | 119.6° | 178.6° |
| C13 | C8 | S1 | O2 | 13.3° | 48.5° |
| C13 | C8 | S1 | N1 | 126.4° | 65.0° |
| C8 | C13 | C12 | H5 | 179.4° | 179.9° |
| C13 | C8 | C9 | H8 | 179.5° | 179.8° |
| C9 | C8 | S1 | O1 | 59.5° | 1.2° |
| C9 | C8 | S1 | O2 | 167.6° | 131.8° |
| C9 | C8 | S1 | N1 | 54.5° | 114.8° |
| C8 | S1 | O1 | O2 | 128.2° | 122.9° |
| C8 | S1 | O1 | N1 | 113.6° | 114.1° |
| C8 | S1 | O2 | N1 | 113.6° | 114.1° |
| C8 | S1 | N1 | C6 | 55.2° | 64.8° |
| C8 | S1 | N1 | C7 | 125.8° | 115.0° |
| S1 | C8 | C9 | H8 | 0.4° | 0.0° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 179.7° | 180.0° |
| C4 | C5 | C6 | C1 | 0.3° | 0.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | H7 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | C6 | N1 | S1 | 0.6° | 0.2° |
| C5 | C6 | N1 | C1 | 180.0° | 179.9° |
| C5 | C6 | N1 | C7 | 179.7° | 180.0° |
| C5 | C6 | C1 | C2 | 0.3° | 0.0° |
| C5 | C6 | C1 | N2 | 179.8° | 180.0° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | H7 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C3 | C4 | C5 | H2 | 179.9° | 180.0° |
| C4 | C3 | C2 | H6 | 179.9° | 180.0° |
| O1 | S1 | O2 | N1 | 118.9° | 123.0° |
| O1 | S1 | N1 | C6 | 171.0° | 48.8° |
| O1 | S1 | N1 | C7 | 10.0° | 131.5° |
| O2 | S1 | N1 | C6 | 61.7° | 178.3° |
| O2 | S1 | N1 | C7 | 117.3° | 1.5° |
| S1 | N1 | C6 | C7 | 179.2° | 179.8° |
| S1 | N1 | C6 | C1 | 179.5° | 179.8° |
| S1 | N1 | C7 | N2 | 179.4° | 179.8° |
| S1 | N1 | C7 | H3 | 0.6° | 0.2° |
| N1 | C6 | C1 | C2 | 179.7° | 180.0° |
| N1 | C6 | C1 | N2 | 0.2° | 0.0° |
| C6 | N1 | C7 | N2 | 0.3° | 0.0° |
| N1 | C6 | C5 | H2 | 0.3° | 0.1° |
| C6 | N1 | C7 | H3 | 179.7° | 179.9° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C6 | N1 | C7 | 0.3° | 0.0° |
| C6 | C1 | C2 | N2 | 179.9° | 180.0° |
| C6 | C1 | N2 | C7 | 0.0° | 0.0° |
| C1 | C6 | C5 | H2 | 179.7° | 180.0° |
| C6 | C1 | C2 | H6 | 179.9° | 180.0° |
| C3 | C2 | C1 | H6 | 180.0° | 180.0° |
| C3 | C2 | C1 | N2 | 180.0° | 180.0° |
| C2 | C3 | C4 | H1 | 179.9° | 180.0° |
| N1 | C7 | N2 | C1 | 0.1° | 0.0° |
| N1 | C7 | N2 | H3 | 180.0° | 180.0° |
| C2 | C1 | N2 | C7 | 179.8° | 180.0° |
| C1 | C2 | C3 | H7 | 179.9° | 180.0° |
| C1 | N2 | C7 | H3 | 179.8° | 180.0° |
| N2 | C1 | C2 | H6 | 0.0° | 0.0° |
| H1 | C4 | C5 | H2 | 0.0° | 0.0° |
| H1 | C4 | C3 | H7 | 0.1° | 0.0° |
| H4 | C11 | C12 | H5 | 0.5° | 0.1° |
| H6 | C2 | C3 | H7 | 0.1° | 0.0° |
