T07
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C4 | sing | 1.81Å | 1.81Å | |
| S | C9 | sing | 1.76Å | 1.76Å | |
| C1 | CL2 | sing | 1.74Å | 1.74Å | |
| C1 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C7 | sing | 1.38Å | 1.34Å | Aromatic |
| N1 | C8 | sing | 1.37Å | 1.35Å | Aromatic |
| N1 | C9 | sing | 1.37Å | 1.35Å | Aromatic |
| CL1 | C2 | sing | 1.74Å | 1.80Å | |
| C2 | C3 | doub | 1.38Å | 1.35Å | Aromatic |
| C2 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| N2 | N4 | sing | 1.40Å | 1.41Å | Aromatic |
| N2 | C8 | doub | 1.31Å | 1.32Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C3 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| N3 | C8 | sing | 1.39Å | 1.37Å | |
| N4 | C9 | doub | 1.31Å | 1.34Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.35Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N3 | HN3A | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | 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) |
| C4 | S | C9 | 95.8° | 103.0° |
| S | C4 | C3 | 117.6° | 109.5° |
| S | C4 | H4 | 106.9° | 109.5° |
| S | C4 | H4A | 106.8° | 109.5° |
| S | C9 | N1 | 123.2° | 126.1° |
| S | C9 | N4 | 122.3° | 126.0° |
| CL2 | C1 | C5 | 115.0° | 120.0° |
| CL2 | C1 | C7 | 122.8° | 120.0° |
| C5 | C1 | C7 | 121.7° | 119.9° |
| C1 | C5 | C2 | 114.3° | 120.0° |
| C1 | C5 | H5 | 122.8° | 120.0° |
| C1 | C7 | C6 | 122.2° | 120.1° |
| C1 | C7 | H7 | 118.9° | 120.0° |
| C8 | N1 | C9 | 104.2° | 108.1° |
| N1 | C8 | N2 | 109.5° | 108.0° |
| N1 | C8 | N3 | 126.3° | 126.0° |
| C8 | N1 | HN1 | 127.9° | 126.0° |
| N1 | C9 | N4 | 114.5° | 107.9° |
| C9 | N1 | HN1 | 127.9° | 125.9° |
| CL1 | C2 | C3 | 120.7° | 120.0° |
| CL1 | C2 | C5 | 114.9° | 120.0° |
| C3 | C2 | C5 | 124.2° | 119.9° |
| C2 | C3 | C4 | 119.8° | 120.0° |
| C2 | C3 | C6 | 118.5° | 120.1° |
| C2 | C5 | H5 | 122.8° | 120.0° |
| N4 | N2 | C8 | 110.0° | 108.0° |
| N2 | N4 | C9 | 101.7° | 108.0° |
| N2 | C8 | N3 | 124.2° | 125.9° |
| C4 | C3 | C6 | 121.7° | 120.0° |
| C3 | C4 | H4 | 106.8° | 109.5° |
| C3 | C4 | H4A | 106.9° | 109.5° |
| C3 | C6 | C7 | 118.1° | 120.0° |
| C3 | C6 | H6 | 121.0° | 120.0° |
| C8 | N3 | HN3 | 109.5° | 119.9° |
| C8 | N3 | HN3A | 109.5° | 120.0° |
| C7 | C6 | H6 | 120.9° | 120.0° |
| C6 | C7 | H7 | 118.9° | 119.9° |
| HN3 | N3 | HN3A | 109.5° | 120.1° |
| H4 | C4 | H4A | 111.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | S | C9 | N1 | 42.5° | 180.0° |
| S | C4 | C3 | C2 | 145.8° | 90.0° |
| S | C4 | C3 | H4 | 120.0° | 120.0° |
| S | C4 | C3 | H4A | 120.0° | 120.0° |
| S | C4 | C3 | C6 | 32.5° | 89.7° |
| C4 | S | C9 | N4 | 137.9° | 0.0° |
| S | C4 | H4 | H4A | 116.6° | 120.0° |
| S | C9 | N1 | C8 | 177.6° | 179.9° |
| S | C9 | N1 | N4 | 179.7° | 180.0° |
| S | C9 | N4 | N2 | 177.7° | 179.9° |
| C9 | S | C4 | C3 | 69.3° | 180.0° |
| S | C9 | N1 | HN1 | 2.4° | 0.2° |
| C9 | S | C4 | H4 | 50.7° | 60.0° |
| C9 | S | C4 | H4A | 170.7° | 60.0° |
| CL2 | C1 | C5 | C7 | 172.0° | 179.7° |
| CL2 | C1 | C5 | C2 | 178.2° | 180.0° |
| CL2 | C1 | C7 | C6 | 179.9° | 180.0° |
| CL2 | C1 | C5 | H5 | 1.8° | 0.1° |
| CL2 | C1 | C7 | H7 | 0.1° | 0.1° |
| C1 | C5 | C2 | CL1 | 178.7° | 180.0° |
| C1 | C5 | C2 | C3 | 3.1° | 0.0° |
| C1 | C5 | C2 | H5 | 180.0° | 179.9° |
| C5 | C1 | C7 | C6 | 8.5° | 0.3° |
| C5 | C1 | C7 | H7 | 171.5° | 179.7° |
| C7 | C1 | C5 | C2 | 9.7° | 0.3° |
| C1 | C7 | C6 | C3 | 0.0° | 0.0° |
| C1 | C7 | C6 | H7 | 180.0° | 179.9° |
| C7 | C1 | C5 | H5 | 170.3° | 179.7° |
| C1 | C7 | C6 | H6 | 179.9° | 179.7° |
| C8 | N1 | C9 | HN1 | 180.0° | 179.7° |
| N1 | C8 | N2 | N4 | 0.0° | 0.0° |
| N1 | C8 | N2 | N3 | 179.0° | 180.0° |
| C8 | N1 | C9 | N4 | 2.7° | 0.1° |
| N1 | C8 | N3 | HN3 | 178.8° | 0.0° |
| N1 | C8 | N3 | HN3A | 58.8° | 179.9° |
| N1 | C9 | N4 | N2 | 2.6° | 0.1° |
| C9 | N1 | C8 | N2 | 1.5° | 0.0° |
| C9 | N1 | C8 | N3 | 179.5° | 180.0° |
| CL1 | C2 | C3 | C5 | 175.4° | 180.0° |
| CL1 | C2 | C3 | C4 | 7.8° | 0.0° |
| CL1 | C2 | C3 | C6 | 170.6° | 179.7° |
| CL1 | C2 | C5 | H5 | 1.2° | 0.1° |
| C2 | C3 | C4 | C6 | 178.3° | 179.7° |
| C2 | C3 | C6 | C7 | 6.4° | 0.3° |
| C2 | C3 | C4 | H4 | 25.8° | 30.0° |
| C2 | C3 | C4 | H4A | 94.2° | 150.0° |
| C3 | C2 | C5 | H5 | 176.9° | 179.9° |
| C2 | C3 | C6 | H6 | 173.5° | 180.0° |
| C5 | C2 | C3 | C4 | 176.8° | 180.0° |
| C5 | C2 | C3 | C6 | 4.8° | 0.3° |
| N4 | N2 | C8 | N3 | 179.0° | 180.0° |
| C8 | N2 | N4 | C9 | 1.5° | 0.0° |
| N2 | C8 | N1 | HN1 | 178.4° | 179.7° |
| N2 | C8 | N3 | HN3 | 0.0° | 180.0° |
| N2 | C8 | N3 | HN3A | 120.0° | 0.0° |
| C4 | C3 | C6 | C7 | 175.2° | 180.0° |
| C3 | C4 | H4 | H4A | 116.7° | 120.0° |
| C4 | C3 | C6 | H6 | 4.8° | 0.3° |
| C3 | C6 | C7 | H6 | 180.0° | 179.7° |
| C6 | C3 | C4 | H4 | 152.5° | 150.3° |
| C6 | C3 | C4 | H4A | 87.5° | 30.3° |
| C3 | C6 | C7 | H7 | 180.0° | 180.0° |
| N3 | C8 | N1 | HN1 | 0.5° | 0.3° |
| C8 | N3 | HN3 | HN3A | 120.0° | 180.0° |
| N4 | C9 | N1 | HN1 | 177.3° | 179.8° |
| H6 | C6 | C7 | H7 | 0.0° | 0.3° |
