TJ9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C9 | sing | 1.39Å | 1.36Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| N3 | C9 | doub | 1.30Å | 1.32Å | Aromatic |
| N3 | C7 | sing | 1.33Å | 1.44Å | Aromatic |
| C9 | S2 | sing | 1.76Å | 1.85Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.41Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.34Å | Aromatic |
| C7 | C3 | sing | 1.48Å | 1.32Å | |
| C7 | C8 | doub | 1.35Å | 1.45Å | Aromatic |
| N1 | C4 | doub | 1.30Å | 1.32Å | Aromatic |
| C3 | S1 | sing | 1.76Å | 2.04Å | Aromatic |
| S2 | C8 | sing | 1.76Å | 1.61Å | Aromatic |
| C4 | S1 | sing | 1.76Å | 1.79Å | Aromatic |
| C4 | N2 | sing | 1.39Å | 1.38Å | |
| N2 | C5 | sing | 1.35Å | 1.36Å | |
| C5 | O1 | doub | 1.21Å | 1.26Å | |
| C5 | C6 | sing | 1.51Å | 1.47Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| N4 | H9 | sing | 0.97Å | 1.00Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C9 | N3 | 122.9° | 125.3° |
| N4 | C9 | S2 | 124.5° | 125.2° |
| C9 | N4 | H9 | 109.5° | 120.0° |
| C9 | N4 | H10 | 109.5° | 120.0° |
| C1 | C2 | N1 | 114.3° | 122.2° |
| C1 | C2 | C3 | 118.3° | 122.2° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.4° | 109.4° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C9 | N3 | C7 | 110.3° | 116.9° |
| N3 | C9 | S2 | 112.6° | 109.5° |
| N3 | C7 | C3 | 117.3° | 122.4° |
| N3 | C7 | C8 | 113.4° | 115.3° |
| C9 | S2 | C8 | 90.9° | 90.1° |
| N1 | C2 | C3 | 127.4° | 115.6° |
| C2 | N1 | C4 | 113.9° | 117.1° |
| C2 | C3 | C7 | 150.2° | 126.0° |
| C2 | C3 | S1 | 95.8° | 108.1° |
| C3 | C7 | C8 | 129.3° | 122.4° |
| C7 | C3 | S1 | 114.0° | 125.9° |
| C7 | C8 | S2 | 112.8° | 108.3° |
| C7 | C8 | H4 | 123.6° | 125.8° |
| N1 | C4 | S1 | 110.7° | 109.3° |
| N1 | C4 | N2 | 125.0° | 125.4° |
| C3 | S1 | C4 | 92.2° | 89.9° |
| S2 | C8 | H4 | 123.6° | 125.9° |
| S1 | C4 | N2 | 124.2° | 125.4° |
| C4 | N2 | C5 | 128.0° | 120.0° |
| C4 | N2 | H8 | 116.0° | 120.0° |
| N2 | C5 | O1 | 117.7° | 120.0° |
| N2 | C5 | C6 | 121.6° | 120.0° |
| C5 | N2 | H8 | 116.0° | 120.0° |
| O1 | C5 | C6 | 120.6° | 120.0° |
| C5 | C6 | H1 | 109.5° | 109.5° |
| C5 | C6 | H2 | 109.5° | 109.5° |
| C5 | C6 | H3 | 109.5° | 109.5° |
| H1 | C6 | H2 | 109.5° | 109.5° |
| H1 | C6 | H3 | 109.5° | 109.5° |
| H2 | C6 | H3 | 109.5° | 109.4° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H7 | 109.4° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.4° |
| H9 | N4 | H10 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C9 | N3 | S2 | 179.3° | 179.9° |
| N4 | C9 | N3 | C7 | 178.6° | 179.9° |
| N4 | C9 | S2 | C8 | 179.3° | 179.9° |
| C9 | N4 | H9 | H10 | 120.0° | 180.0° |
| C1 | C2 | N1 | C3 | 179.5° | 179.9° |
| C1 | C2 | C3 | C7 | 1.7° | 0.2° |
| C1 | C2 | N1 | C4 | 179.0° | 180.0° |
| C1 | C2 | C3 | S1 | 178.6° | 179.9° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C9 | N3 | C7 | C3 | 179.4° | 180.0° |
| C9 | N3 | C7 | C8 | 1.3° | 0.0° |
| N3 | C9 | S2 | C8 | 0.0° | 0.1° |
| N3 | C9 | N4 | H9 | 0.0° | 0.1° |
| N3 | C9 | N4 | H10 | 120.0° | 179.9° |
| C7 | N3 | C9 | S2 | 0.7° | 0.1° |
| N3 | C7 | C3 | C2 | 19.0° | 0.1° |
| N3 | C7 | C3 | C8 | 177.7° | 180.0° |
| N3 | C7 | C3 | S1 | 164.4° | 180.0° |
| N3 | C7 | C8 | S2 | 1.3° | 0.0° |
| N3 | C7 | C8 | H4 | 178.7° | 180.0° |
| C9 | S2 | C8 | C7 | 0.8° | 0.0° |
| C9 | S2 | C8 | H4 | 179.3° | 180.0° |
| S2 | C9 | N4 | H9 | 179.2° | 180.0° |
| S2 | C9 | N4 | H10 | 59.2° | 0.1° |
| N1 | C2 | C3 | C7 | 177.8° | 179.9° |
| N1 | C2 | C3 | S1 | 0.9° | 0.0° |
| C2 | N1 | C4 | S1 | 0.4° | 0.0° |
| C2 | N1 | C4 | N2 | 177.6° | 180.0° |
| N1 | C2 | C1 | H5 | 0.0° | 90.0° |
| N1 | C2 | C1 | H6 | 120.0° | 150.0° |
| N1 | C2 | C1 | H7 | 120.0° | 30.1° |
| C2 | C3 | C7 | S1 | 176.6° | 179.9° |
| C2 | C3 | C7 | C8 | 163.2° | 179.9° |
| C3 | C2 | N1 | C4 | 0.5° | 0.0° |
| C2 | C3 | S1 | C4 | 0.8° | 0.0° |
| C3 | C2 | C1 | H5 | 179.6° | 89.9° |
| C3 | C2 | C1 | H6 | 59.6° | 30.1° |
| C3 | C2 | C1 | H7 | 60.4° | 150.0° |
| C3 | C7 | C8 | S2 | 179.1° | 180.0° |
| C7 | C3 | S1 | C4 | 179.1° | 179.9° |
| C3 | C7 | C8 | H4 | 0.9° | 0.0° |
| C8 | C7 | C3 | S1 | 13.3° | 0.1° |
| C7 | C8 | S2 | H4 | 180.0° | 180.0° |
| N1 | C4 | S1 | C3 | 0.7° | 0.0° |
| N1 | C4 | S1 | N2 | 178.0° | 180.0° |
| N1 | C4 | N2 | C5 | 175.5° | 0.0° |
| N1 | C4 | N2 | H8 | 4.6° | 179.9° |
| C3 | S1 | C4 | N2 | 177.3° | 180.0° |
| S1 | C4 | N2 | C5 | 6.8° | 180.0° |
| S1 | C4 | N2 | H8 | 173.2° | 0.1° |
| C4 | N2 | C5 | H8 | 180.0° | 179.9° |
| C4 | N2 | C5 | O1 | 1.1° | 0.0° |
| C4 | N2 | C5 | C6 | 178.0° | 180.0° |
| N2 | C5 | O1 | C6 | 179.2° | 180.0° |
| N2 | C5 | C6 | H1 | 179.2° | 90.0° |
| N2 | C5 | C6 | H2 | 60.8° | 30.0° |
| N2 | C5 | C6 | H3 | 59.2° | 150.0° |
| O1 | C5 | C6 | H1 | 0.0° | 90.0° |
| O1 | C5 | C6 | H2 | 120.0° | 150.0° |
| O1 | C5 | C6 | H3 | 120.0° | 30.1° |
| O1 | C5 | N2 | H8 | 178.9° | 179.9° |
| C5 | C6 | H1 | H2 | 120.0° | 120.0° |
| C5 | C6 | H1 | H3 | 120.0° | 120.0° |
| C5 | C6 | H2 | H3 | 120.0° | 120.0° |
| C6 | C5 | N2 | H8 | 1.9° | 0.0° |
| H1 | C6 | H2 | H3 | 120.0° | 120.0° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
