6RO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C4 | sing | 1.74Å | 1.75Å | |
| C5 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | N | sing | 1.40Å | 1.44Å | |
| N | S | sing | 1.66Å | 1.63Å | |
| C | S | sing | 1.81Å | 1.75Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| S | O | doub | 1.42Å | 1.43Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C4 | C5 | 119.4° | 119.9° |
| CL | C4 | C3 | 118.9° | 119.9° |
| C4 | C5 | C6 | 118.9° | 120.0° |
| C5 | C4 | C3 | 121.7° | 120.1° |
| C4 | C5 | H1 | 120.6° | 120.0° |
| C5 | C6 | C1 | 120.3° | 120.0° |
| C6 | C5 | H1 | 120.5° | 120.0° |
| C5 | C6 | H2 | 119.8° | 120.1° |
| C4 | C3 | C2 | 119.5° | 120.0° |
| C4 | C3 | H3 | 120.3° | 120.0° |
| C6 | C1 | C2 | 119.5° | 119.9° |
| C6 | C1 | N | 120.6° | 120.1° |
| C1 | C6 | H2 | 119.9° | 120.0° |
| C3 | C2 | C1 | 120.1° | 120.0° |
| C2 | C3 | H3 | 120.3° | 120.0° |
| C3 | C2 | H4 | 120.0° | 120.0° |
| C2 | C1 | N | 119.8° | 120.1° |
| C1 | C2 | H4 | 120.0° | 120.0° |
| C1 | N | S | 124.1° | 120.0° |
| C1 | N | H5 | 105.7° | 119.9° |
| N | S | C | 106.8° | 104.5° |
| N | S | O1 | 105.6° | 104.3° |
| N | S | O | 105.6° | 104.3° |
| S | N | H5 | 105.7° | 120.1° |
| C | S | O1 | 109.8° | 110.6° |
| C | S | O | 108.7° | 110.5° |
| S | C | H6 | 109.5° | 109.5° |
| S | C | H7 | 109.5° | 109.5° |
| S | C | H8 | 109.5° | 109.4° |
| O1 | S | O | 119.5° | 121.0° |
| H6 | C | H7 | 109.4° | 109.5° |
| H6 | C | H8 | 109.4° | 109.5° |
| H7 | C | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C4 | C5 | C3 | 179.9° | 179.8° |
| CL | C4 | C5 | C6 | 179.5° | 179.7° |
| CL | C4 | C3 | C2 | 179.6° | 179.7° |
| CL | C4 | C5 | H1 | 0.5° | 0.3° |
| CL | C4 | C3 | H3 | 0.4° | 0.2° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.4° | 0.0° |
| C5 | C4 | C3 | C2 | 0.5° | 0.0° |
| C4 | C5 | C6 | H2 | 179.6° | 180.0° |
| C5 | C4 | C3 | H3 | 179.4° | 180.0° |
| C6 | C5 | C4 | C3 | 0.7° | 0.1° |
| C5 | C6 | C1 | H2 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.0° | 0.0° |
| C5 | C6 | C1 | N | 177.3° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C3 | C4 | C5 | H1 | 179.4° | 180.0° |
| C4 | C3 | C2 | H4 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | N | 177.3° | 180.0° |
| C6 | C1 | N | S | 127.3° | 75.2° |
| C1 | C6 | C5 | H1 | 179.6° | 180.0° |
| C6 | C1 | C2 | H4 | 179.9° | 180.0° |
| C6 | C1 | N | H5 | 110.7° | 104.8° |
| C3 | C2 | C1 | H4 | 180.0° | 180.0° |
| C3 | C2 | C1 | N | 177.4° | 180.0° |
| C2 | C1 | N | S | 55.4° | 104.8° |
| C2 | C1 | C6 | H2 | 179.9° | 180.0° |
| C1 | C2 | C3 | H3 | 179.8° | 179.9° |
| C2 | C1 | N | H5 | 66.6° | 75.3° |
| C1 | N | S | H5 | 122.0° | 180.0° |
| C1 | N | S | C | 65.3° | 64.3° |
| C1 | N | S | O1 | 51.5° | 51.8° |
| C1 | N | S | O | 179.0° | 179.7° |
| N | C1 | C6 | H2 | 2.7° | 0.0° |
| N | C1 | C2 | H4 | 2.6° | 0.0° |
| N | S | C | O1 | 114.0° | 111.7° |
| N | S | C | O | 113.5° | 111.6° |
| N | S | O1 | O | 118.7° | 116.7° |
| N | S | C | H6 | 180.0° | 64.9° |
| N | S | C | H7 | 60.0° | 175.1° |
| N | S | C | H8 | 60.0° | 55.1° |
| C | S | O1 | O | 126.5° | 131.5° |
| C | S | N | H5 | 172.6° | 115.8° |
| S | C | H6 | H7 | 120.0° | 120.0° |
| S | C | H6 | H8 | 120.0° | 120.0° |
| S | C | H7 | H8 | 120.0° | 120.0° |
| O1 | S | N | H5 | 70.5° | 128.1° |
| O1 | S | C | H6 | 66.0° | 176.5° |
| O1 | S | C | H7 | 174.0° | 63.4° |
| O1 | S | C | H8 | 54.0° | 56.6° |
| O | S | N | H5 | 57.0° | 0.3° |
| O | S | C | H6 | 66.5° | 46.7° |
| O | S | C | H7 | 53.5° | 73.3° |
| O | S | C | H8 | 173.5° | 166.7° |
| H1 | C5 | C6 | H2 | 0.4° | 0.0° |
| H3 | C3 | C2 | H4 | 0.2° | 0.0° |
| H6 | C | H7 | H8 | 120.0° | 120.0° |
