6U6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C6 | sing | 1.74Å | 1.73Å | |
| C5 | C6 | doub | 1.37Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.37Å | Aromatic |
| N | C4 | sing | 1.35Å | 1.40Å | Aromatic |
| N | C3 | doub | 1.28Å | 1.30Å | Aromatic |
| C4 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| O | C | doub | 1.21Å | 1.24Å | |
| C1 | C2 | sing | 1.53Å | 1.43Å | |
| C1 | C | sing | 1.51Å | 1.49Å | |
| C7 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.47Å | |
| C3 | S | sing | 1.71Å | 1.73Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | S | sing | 1.76Å | 1.71Å | Aromatic |
| C | O1 | sing | 1.34Å | 1.26Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C6 | C5 | 119.3° | 119.7° |
| CL | C6 | C7 | 118.0° | 119.7° |
| C6 | C5 | C4 | 117.9° | 120.3° |
| C5 | C6 | C7 | 122.7° | 120.6° |
| C6 | C5 | H5 | 121.1° | 119.9° |
| C5 | C4 | N | 127.5° | 129.6° |
| C5 | C4 | C9 | 118.5° | 118.5° |
| C4 | C5 | H5 | 121.0° | 119.8° |
| C6 | C7 | C8 | 119.5° | 120.1° |
| C6 | C7 | H8 | 120.3° | 120.0° |
| C4 | N | C3 | 110.4° | 117.8° |
| N | C4 | C9 | 114.0° | 111.9° |
| N | C3 | C2 | 129.6° | 124.2° |
| N | C3 | S | 115.8° | 111.5° |
| C4 | C9 | C8 | 122.0° | 120.4° |
| C4 | C9 | S | 110.4° | 108.0° |
| O | C | C1 | 98.5° | 120.0° |
| O | C | O1 | 128.2° | 120.0° |
| C2 | C1 | C | 118.7° | 109.5° |
| C1 | C2 | C3 | 117.2° | 109.5° |
| C2 | C1 | H1 | 107.1° | 109.5° |
| C2 | C1 | H2 | 107.1° | 109.4° |
| C1 | C2 | H3 | 107.5° | 109.5° |
| C1 | C2 | H4 | 107.5° | 109.4° |
| C1 | C | O1 | 133.2° | 120.0° |
| C | C1 | H1 | 107.2° | 109.5° |
| C | C1 | H2 | 107.1° | 109.5° |
| C7 | C8 | C9 | 119.4° | 120.1° |
| C7 | C8 | H6 | 120.3° | 119.9° |
| C8 | C7 | H8 | 120.3° | 119.9° |
| C2 | C3 | S | 114.4° | 124.2° |
| C3 | C2 | H3 | 107.5° | 109.4° |
| C3 | C2 | H4 | 107.5° | 109.5° |
| C3 | S | C9 | 89.5° | 90.8° |
| C8 | C9 | S | 127.6° | 131.6° |
| C9 | C8 | H6 | 120.3° | 120.0° |
| C | O1 | H7 | 109.5° | 117.0° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H3 | C2 | H4 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C6 | C5 | C7 | 177.5° | 179.8° |
| CL | C6 | C5 | C4 | 176.6° | 179.9° |
| CL | C6 | C7 | C8 | 175.3° | 179.8° |
| CL | C6 | C5 | H5 | 3.4° | 0.3° |
| CL | C6 | C7 | H8 | 4.6° | 0.3° |
| C6 | C5 | C4 | H5 | 180.0° | 179.6° |
| C6 | C5 | C4 | N | 176.6° | 180.0° |
| C6 | C5 | C4 | C9 | 1.9° | 0.6° |
| C5 | C6 | C7 | C8 | 2.2° | 0.0° |
| C5 | C6 | C7 | H8 | 177.8° | 179.9° |
| C4 | C5 | C6 | C7 | 0.9° | 0.3° |
| C5 | C4 | N | C9 | 178.6° | 179.5° |
| C5 | C4 | N | C3 | 178.5° | 180.0° |
| C5 | C4 | C9 | C8 | 3.5° | 0.6° |
| C5 | C4 | C9 | S | 179.7° | 179.7° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.6° | 0.0° |
| C7 | C6 | C5 | H5 | 179.1° | 179.9° |
| C6 | C7 | C8 | H6 | 179.4° | 180.0° |
| C4 | N | C3 | C2 | 172.7° | 179.8° |
| C4 | N | C3 | S | 1.8° | 0.6° |
| N | C4 | C9 | C8 | 175.2° | 179.9° |
| N | C4 | C9 | S | 1.6° | 0.1° |
| N | C4 | C5 | H5 | 3.4° | 0.4° |
| C3 | N | C4 | C9 | 0.1° | 0.5° |
| N | C3 | C2 | C1 | 8.8° | 89.6° |
| N | C3 | C2 | S | 174.6° | 179.6° |
| N | C3 | S | C9 | 2.4° | 0.4° |
| N | C3 | C2 | H3 | 112.3° | 30.4° |
| N | C3 | C2 | H4 | 130.0° | 150.4° |
| C4 | C9 | C8 | C7 | 2.2° | 0.3° |
| C4 | C9 | S | C3 | 2.1° | 0.1° |
| C4 | C9 | C8 | S | 176.2° | 179.7° |
| C9 | C4 | C5 | H5 | 178.1° | 179.8° |
| C4 | C9 | C8 | H6 | 177.7° | 179.7° |
| O | C | C1 | C2 | 158.4° | 0.0° |
| O | C | C1 | O1 | 177.6° | 180.0° |
| O | C | C1 | H1 | 80.3° | 120.0° |
| O | C | C1 | H2 | 37.1° | 120.0° |
| O | C | O1 | H7 | 0.0° | 0.0° |
| C2 | C1 | C | H1 | 121.3° | 120.0° |
| C2 | C1 | C | H2 | 121.3° | 120.0° |
| C1 | C2 | C3 | H3 | 121.1° | 120.0° |
| C1 | C2 | C3 | H4 | 121.1° | 120.0° |
| C1 | C2 | C3 | S | 165.7° | 90.0° |
| C2 | C1 | C | O1 | 19.2° | 180.0° |
| C2 | C1 | H1 | H2 | 115.8° | 119.9° |
| C1 | C2 | H3 | H4 | 116.5° | 120.0° |
| C | C1 | C2 | C3 | 63.7° | 180.0° |
| C | C1 | H1 | H2 | 115.9° | 120.0° |
| C | C1 | C2 | H3 | 175.2° | 60.0° |
| C | C1 | C2 | H4 | 57.4° | 60.0° |
| C1 | C | O1 | H7 | 177.0° | 180.0° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C7 | C8 | C9 | S | 178.5° | 180.0° |
| C2 | C3 | S | C9 | 173.0° | 180.0° |
| C3 | C2 | C1 | H1 | 175.0° | 60.0° |
| C3 | C2 | C1 | H2 | 57.6° | 60.0° |
| C3 | C2 | H3 | H4 | 116.5° | 120.0° |
| C3 | S | C9 | C8 | 174.5° | 179.6° |
| S | C3 | C2 | H3 | 73.1° | 150.0° |
| S | C3 | C2 | H4 | 44.6° | 30.0° |
| C9 | C8 | C7 | H8 | 179.4° | 180.0° |
| S | C9 | C8 | H6 | 1.5° | 0.1° |
| O1 | C | C1 | H1 | 102.1° | 60.0° |
| O1 | C | C1 | H2 | 140.5° | 60.0° |
| H1 | C1 | C2 | H3 | 53.8° | 60.0° |
| H1 | C1 | C2 | H4 | 63.9° | 180.0° |
| H2 | C1 | C2 | H3 | 63.5° | 180.0° |
| H2 | C1 | C2 | H4 | 178.8° | 60.0° |
| H6 | C8 | C7 | H8 | 0.6° | 0.1° |
