6DP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S | doub | 1.42Å | 1.42Å | |
| N | S | sing | 1.66Å | 1.62Å | |
| N | C | sing | 1.39Å | 1.43Å | |
| S | O | doub | 1.42Å | 1.42Å | |
| S | C7 | sing | 1.81Å | 1.70Å | |
| C | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C1 | sing | 1.41Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.45Å | Aromatic |
| C1 | C3 | sing | 1.41Å | 1.37Å | Aromatic |
| C1 | C2 | doub | 1.41Å | 1.44Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | N2 | doub | 1.30Å | 1.34Å | Aromatic |
| C2 | C4 | sing | 1.39Å | 1.43Å | Aromatic |
| C2 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.35Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S | N | 103.6° | 104.3° |
| O1 | S | O | 120.0° | 121.1° |
| O1 | S | C7 | 107.2° | 110.5° |
| S | N | C | 128.3° | 120.0° |
| N | S | O | 106.9° | 104.3° |
| N | S | C7 | 109.7° | 104.4° |
| S | N | H8 | 104.6° | 120.0° |
| N | C | C6 | 126.1° | 120.2° |
| N | C | C1 | 114.8° | 120.2° |
| C | N | H8 | 104.6° | 120.0° |
| O | S | C7 | 109.1° | 110.5° |
| S | C7 | H5 | 109.5° | 109.5° |
| S | C7 | H6 | 109.4° | 109.5° |
| S | C7 | H7 | 109.5° | 109.4° |
| C6 | C | C1 | 118.9° | 119.6° |
| C | C6 | C5 | 120.6° | 120.5° |
| C | C6 | H4 | 119.7° | 119.7° |
| C | C1 | C3 | 132.0° | 133.6° |
| C | C1 | C2 | 120.6° | 119.5° |
| C6 | C5 | C4 | 121.9° | 120.7° |
| C6 | C5 | H3 | 119.0° | 119.7° |
| C5 | C6 | H4 | 119.7° | 119.8° |
| C3 | C1 | C2 | 107.3° | 106.9° |
| C1 | C3 | N2 | 104.9° | 108.7° |
| C1 | C3 | H1 | 127.5° | 125.6° |
| C1 | C2 | C4 | 120.7° | 119.8° |
| C1 | C2 | N1 | 108.4° | 106.6° |
| C5 | C4 | C2 | 117.2° | 120.0° |
| C5 | C4 | H2 | 121.4° | 120.0° |
| C4 | C5 | H3 | 119.1° | 119.6° |
| C3 | N2 | N1 | 115.4° | 109.7° |
| N2 | C3 | H1 | 127.5° | 125.7° |
| C4 | C2 | N1 | 130.8° | 133.6° |
| C2 | C4 | H2 | 121.4° | 120.0° |
| C2 | N1 | N2 | 103.9° | 108.1° |
| C2 | N1 | H9 | 128.0° | 126.0° |
| N2 | N1 | H9 | 128.0° | 126.0° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H5 | C7 | H7 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S | N | O | 127.7° | 127.9° |
| O1 | S | N | C7 | 114.2° | 116.1° |
| O1 | S | N | C | 84.3° | 56.0° |
| O1 | S | O | C7 | 124.1° | 131.5° |
| O1 | S | C7 | H5 | 180.0° | 51.6° |
| O1 | S | C7 | H6 | 60.0° | 171.6° |
| O1 | S | C7 | H7 | 60.0° | 68.4° |
| O1 | S | N | H8 | 153.2° | 123.9° |
| S | N | C | H8 | 122.5° | 179.9° |
| N | S | O | C7 | 118.6° | 111.7° |
| S | N | C | C6 | 39.8° | 35.4° |
| S | N | C | C1 | 144.4° | 145.1° |
| N | S | C7 | H5 | 68.2° | 60.0° |
| N | S | C7 | H6 | 51.8° | 60.0° |
| N | S | C7 | H7 | 171.8° | 180.0° |
| C | N | S | O | 148.1° | 176.0° |
| C | N | S | C7 | 29.9° | 60.0° |
| N | C | C6 | C1 | 175.6° | 179.4° |
| N | C | C6 | C5 | 174.9° | 180.0° |
| N | C | C1 | C3 | 2.1° | 0.4° |
| N | C | C1 | C2 | 175.4° | 180.0° |
| N | C | C6 | H4 | 5.1° | 0.3° |
| O | S | C7 | H5 | 48.7° | 171.6° |
| O | S | C7 | H6 | 168.7° | 51.6° |
| O | S | C7 | H7 | 71.4° | 68.4° |
| O | S | N | H8 | 25.6° | 4.1° |
| S | C7 | H5 | H6 | 120.0° | 120.0° |
| S | C7 | H5 | H7 | 120.0° | 120.0° |
| S | C7 | H6 | H7 | 120.0° | 120.0° |
| C7 | S | N | H8 | 92.6° | 120.1° |
| C | C6 | C5 | H4 | 180.0° | 179.7° |
| C6 | C | C1 | C3 | 178.2° | 179.8° |
| C6 | C | C1 | C2 | 0.7° | 0.6° |
| C | C6 | C5 | C4 | 0.2° | 0.3° |
| C | C6 | C5 | H3 | 179.8° | 179.7° |
| C6 | C | N | H8 | 162.3° | 144.5° |
| C1 | C | C6 | C5 | 0.6° | 0.6° |
| C | C1 | C3 | C2 | 177.8° | 179.6° |
| C | C1 | C3 | N2 | 177.0° | 179.7° |
| C | C1 | C2 | C4 | 0.3° | 0.3° |
| C | C1 | C2 | N1 | 178.1° | 179.8° |
| C | C1 | C3 | H1 | 3.0° | 0.4° |
| C1 | C | C6 | H4 | 179.4° | 179.7° |
| C1 | C | N | H8 | 22.0° | 35.0° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | C2 | 0.2° | 0.0° |
| C6 | C5 | C4 | H2 | 179.8° | 180.0° |
| C1 | C3 | N2 | H1 | 180.0° | 179.9° |
| C3 | C1 | C2 | C4 | 178.3° | 180.0° |
| C3 | C1 | C2 | N1 | 0.0° | 0.1° |
| C1 | C3 | N2 | N1 | 1.3° | 0.1° |
| C1 | C2 | C4 | C5 | 0.2° | 0.1° |
| C2 | C1 | C3 | N2 | 0.7° | 0.1° |
| C1 | C2 | C4 | N1 | 177.9° | 179.9° |
| C1 | C2 | N1 | N2 | 0.7° | 0.0° |
| C2 | C1 | C3 | H1 | 179.2° | 180.0° |
| C1 | C2 | C4 | H2 | 179.8° | 180.0° |
| C1 | C2 | N1 | H9 | 179.2° | 180.0° |
| C5 | C4 | C2 | H2 | 180.0° | 180.0° |
| C5 | C4 | C2 | N1 | 178.1° | 180.0° |
| C4 | C5 | C6 | H4 | 179.8° | 180.0° |
| C3 | N2 | N1 | C2 | 1.3° | 0.0° |
| C3 | N2 | N1 | H9 | 178.7° | 179.9° |
| C4 | C2 | N1 | N2 | 177.4° | 179.9° |
| C2 | C4 | C5 | H3 | 179.8° | 180.0° |
| C4 | C2 | N1 | H9 | 2.6° | 0.1° |
| C2 | N1 | N2 | H9 | 180.0° | 180.0° |
| N1 | C2 | C4 | H2 | 1.9° | 0.1° |
| N1 | N2 | C3 | H1 | 178.7° | 180.0° |
| H2 | C4 | C5 | H3 | 0.2° | 0.0° |
| H3 | C5 | C6 | H4 | 0.2° | 0.0° |
| H5 | C7 | H6 | H7 | 120.0° | 120.1° |
