DJ6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| N | C3 | sing | 1.32Å | 1.34Å | Aromatic |
| N | C4 | doub | 1.32Å | 1.33Å | Aromatic |
| O | C5 | doub | 1.22Å | 1.24Å | |
| S | C8 | sing | 1.75Å | 1.72Å | Aromatic |
| S | C9 | sing | 1.71Å | 1.73Å | Aromatic |
| CL | C9 | sing | 1.74Å | 1.71Å | |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.40Å | 1.42Å | |
| N1 | C5 | sing | 1.35Å | 1.36Å | |
| CL1 | C8 | sing | 1.74Å | 1.72Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.50Å | |
| C6 | C7 | sing | 1.45Å | 1.43Å | Aromatic |
| C6 | C9 | doub | 1.36Å | 1.36Å | Aromatic |
| C7 | C8 | doub | 1.33Å | 1.35Å | Aromatic |
| C | H | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | C4 | 118.6° | 119.3° |
| C | C1 | C2 | 119.3° | 118.3° |
| C1 | C | H | 120.7° | 120.3° |
| C | C1 | H1 | 120.4° | 120.8° |
| C | C4 | N | 123.3° | 120.9° |
| C4 | C | H | 120.7° | 120.4° |
| C | C4 | H4 | 118.3° | 119.6° |
| C3 | N | C4 | 117.4° | 121.8° |
| N | C3 | C2 | 123.8° | 120.7° |
| N | C3 | H3 | 118.1° | 119.7° |
| N | C4 | H4 | 118.3° | 119.5° |
| O | C5 | N1 | 123.7° | 120.0° |
| O | C5 | C6 | 120.3° | 120.0° |
| C8 | S | C9 | 89.5° | 92.4° |
| S | C8 | CL1 | 119.0° | 124.6° |
| S | C8 | C7 | 113.6° | 110.7° |
| S | C9 | CL | 117.2° | 124.6° |
| S | C9 | C6 | 113.7° | 110.8° |
| CL | C9 | C6 | 129.1° | 124.6° |
| C1 | C2 | N1 | 123.5° | 120.4° |
| C1 | C2 | C3 | 117.6° | 119.0° |
| C2 | C1 | H1 | 120.3° | 120.8° |
| C2 | N1 | C5 | 127.5° | 120.0° |
| N1 | C2 | C3 | 118.9° | 120.5° |
| C2 | N1 | HN1 | 116.2° | 120.0° |
| N1 | C5 | C6 | 116.0° | 120.0° |
| C5 | N1 | HN1 | 116.2° | 120.0° |
| CL1 | C8 | C7 | 127.3° | 124.7° |
| C2 | C3 | H3 | 118.1° | 119.7° |
| C5 | C6 | C7 | 132.5° | 123.5° |
| C5 | C6 | C9 | 116.4° | 123.5° |
| C7 | C6 | C9 | 110.9° | 113.0° |
| C6 | C7 | C8 | 112.2° | 113.1° |
| C6 | C7 | H7 | 123.9° | 123.5° |
| C8 | C7 | H7 | 123.9° | 123.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | C4 | H | 180.0° | 179.7° |
| C1 | C | C4 | N | 0.6° | 0.0° |
| C | C1 | C2 | H1 | 180.0° | 180.0° |
| C | C1 | C2 | N1 | 178.3° | 180.0° |
| C | C1 | C2 | C3 | 0.4° | 0.0° |
| C1 | C | C4 | H4 | 179.4° | 180.0° |
| C | C4 | N | C3 | 0.0° | 0.0° |
| C | C4 | N | H4 | 180.0° | 180.0° |
| C4 | C | C1 | C2 | 0.3° | 0.0° |
| C4 | C | C1 | H1 | 179.7° | 180.0° |
| N | C3 | C2 | C1 | 1.0° | 0.0° |
| N | C3 | C2 | N1 | 177.7° | 180.0° |
| N | C3 | C2 | H3 | 180.0° | 179.9° |
| C3 | N | C4 | H4 | 180.0° | 180.0° |
| C4 | N | C3 | C2 | 0.8° | 0.0° |
| N | C4 | C | H | 179.4° | 179.7° |
| C4 | N | C3 | H3 | 179.2° | 180.0° |
| O | C5 | N1 | C2 | 4.2° | 5.2° |
| O | C5 | N1 | C6 | 179.7° | 180.0° |
| O | C5 | C6 | C7 | 138.3° | 179.9° |
| O | C5 | C6 | C9 | 37.6° | 0.0° |
| O | C5 | N1 | HN1 | 175.8° | 174.8° |
| C8 | S | C9 | CL | 177.4° | 180.0° |
| S | C8 | CL1 | C7 | 175.7° | 180.0° |
| S | C8 | C7 | C6 | 1.6° | 0.1° |
| C8 | S | C9 | C6 | 0.7° | 0.0° |
| S | C8 | C7 | H7 | 178.4° | 180.0° |
| S | C9 | CL | C6 | 177.8° | 179.9° |
| C9 | S | C8 | CL1 | 175.0° | 180.0° |
| S | C9 | C6 | C5 | 176.6° | 180.0° |
| S | C9 | C6 | C7 | 0.1° | 0.0° |
| C9 | S | C8 | C7 | 1.3° | 0.1° |
| CL | C9 | C6 | C5 | 1.2° | 0.0° |
| CL | C9 | C6 | C7 | 177.9° | 179.9° |
| C1 | C2 | N1 | C3 | 178.7° | 180.0° |
| C1 | C2 | N1 | C5 | 22.3° | 32.7° |
| C2 | C1 | C | H | 179.7° | 179.7° |
| C1 | C2 | N1 | HN1 | 157.7° | 147.3° |
| C1 | C2 | C3 | H3 | 179.0° | 179.9° |
| C2 | N1 | C5 | HN1 | 180.0° | 180.0° |
| C2 | N1 | C5 | C6 | 175.4° | 174.8° |
| N1 | C2 | C1 | H1 | 1.8° | 0.0° |
| N1 | C2 | C3 | H3 | 2.3° | 0.1° |
| C5 | N1 | C2 | C3 | 159.0° | 147.3° |
| N1 | C5 | C6 | C7 | 41.4° | 0.1° |
| N1 | C5 | C6 | C9 | 142.8° | 180.0° |
| CL1 | C8 | C7 | C6 | 174.3° | 180.0° |
| CL1 | C8 | C7 | H7 | 5.7° | 0.1° |
| C3 | C2 | C1 | H1 | 179.6° | 180.0° |
| C3 | C2 | N1 | HN1 | 21.0° | 32.7° |
| C5 | C6 | C7 | C9 | 176.0° | 179.9° |
| C5 | C6 | C7 | C8 | 174.9° | 180.0° |
| C6 | C5 | N1 | HN1 | 4.6° | 5.2° |
| C5 | C6 | C7 | H7 | 5.0° | 0.1° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C9 | C6 | C7 | C8 | 1.0° | 0.1° |
| C9 | C6 | C7 | H7 | 179.0° | 179.9° |
| H | C | C1 | H1 | 0.3° | 0.3° |
| H | C | C4 | H4 | 0.6° | 0.3° |
