CT4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.39Å | |
| N | C1 | sing | 1.47Å | 1.46Å | |
| C | N1 | sing | 1.35Å | 1.39Å | |
| C | N2 | doub | 1.35Å | 1.33Å | |
| N1 | C3 | sing | 1.46Å | 1.45Å | |
| N2 | N5 | sing | 1.29Å | 1.36Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | S | sing | 1.76Å | 1.72Å | Aromatic |
| C2 | C5 | doub | 1.34Å | 1.39Å | Aromatic |
| S | C4 | sing | 1.71Å | 1.70Å | Aromatic |
| C4 | N4 | doub | 1.29Å | 1.31Å | Aromatic |
| C4 | CL | sing | 1.74Å | 1.71Å | |
| N4 | C5 | sing | 1.32Å | 1.38Å | Aromatic |
| N5 | O1 | sing | 1.22Å | 1.25Å | |
| N5 | O2 | doub | 1.22Å | 1.26Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 124.5° | 120.0° |
| N | C | N1 | 108.3° | 120.0° |
| N | C | N2 | 118.2° | 120.0° |
| C | N | HN | 117.8° | 120.0° |
| N | C1 | C2 | 114.6° | 109.5° |
| C1 | N | HN | 117.7° | 120.0° |
| N | C1 | H1 | 107.8° | 109.4° |
| N | C1 | H1A | 106.6° | 109.4° |
| N1 | C | N2 | 133.5° | 120.0° |
| C | N1 | C3 | 130.4° | 120.0° |
| C | N1 | HN1 | 114.8° | 120.0° |
| C | N2 | N5 | 122.4° | 120.0° |
| C3 | N1 | HN1 | 114.8° | 120.0° |
| N1 | C3 | H3 | 109.5° | 109.5° |
| N1 | C3 | H3A | 109.5° | 109.5° |
| N1 | C3 | H3B | 109.4° | 109.5° |
| N2 | N5 | O1 | 117.2° | 120.0° |
| N2 | N5 | O2 | 120.7° | 120.0° |
| C1 | C2 | S | 120.8° | 126.1° |
| C1 | C2 | C5 | 130.0° | 126.0° |
| C2 | C1 | H1 | 107.8° | 109.5° |
| C2 | C1 | H1A | 106.6° | 109.5° |
| S | C2 | C5 | 109.2° | 107.9° |
| C2 | S | C4 | 88.9° | 90.3° |
| C2 | C5 | N4 | 116.0° | 114.5° |
| C2 | C5 | H5 | 122.0° | 122.7° |
| S | C4 | N4 | 117.7° | 110.1° |
| S | C4 | CL | 119.9° | 124.9° |
| N4 | C4 | CL | 122.4° | 124.9° |
| C4 | N4 | C5 | 108.2° | 117.1° |
| N4 | C5 | H5 | 122.0° | 122.8° |
| O1 | N5 | O2 | 122.0° | 120.0° |
| H1 | C1 | H1A | 113.6° | 109.5° |
| H3 | C3 | H3A | 109.4° | 109.4° |
| H3 | C3 | H3B | 109.4° | 109.5° |
| H3A | C3 | H3B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | HN | 180.0° | 179.7° |
| N | C | N1 | N2 | 179.0° | 179.9° |
| N | C | N1 | C3 | 0.7° | 17.4° |
| N | C | N2 | N5 | 179.9° | 171.5° |
| C | N | C1 | C2 | 106.2° | 177.1° |
| N | C | N1 | HN1 | 179.3° | 162.4° |
| C | N | C1 | H1 | 133.8° | 57.1° |
| C | N | C1 | H1A | 11.5° | 62.9° |
| C1 | N | C | N1 | 179.9° | 8.2° |
| C1 | N | C | N2 | 0.7° | 171.8° |
| N | C1 | C2 | H1 | 120.0° | 120.0° |
| N | C1 | C2 | H1A | 117.7° | 119.9° |
| N | C1 | C2 | S | 178.4° | 90.0° |
| N | C1 | C2 | C5 | 1.8° | 89.7° |
| N | C1 | H1 | H1A | 117.9° | 119.9° |
| C | N1 | C3 | HN1 | 180.0° | 179.9° |
| N1 | C | N2 | N5 | 1.0° | 8.5° |
| N1 | C | N | HN | 0.2° | 171.5° |
| C | N1 | C3 | H3 | 1.3° | 174.6° |
| C | N1 | C3 | H3A | 121.3° | 54.6° |
| C | N1 | C3 | H3B | 118.6° | 65.4° |
| N2 | C | N1 | C3 | 179.7° | 162.5° |
| C | N2 | N5 | O1 | 179.6° | 1.5° |
| C | N2 | N5 | O2 | 0.9° | 178.5° |
| N2 | C | N | HN | 179.3° | 8.4° |
| N2 | C | N1 | HN1 | 0.3° | 17.6° |
| N1 | C3 | H3 | H3A | 120.0° | 120.0° |
| N1 | C3 | H3 | H3B | 120.0° | 120.0° |
| N1 | C3 | H3A | H3B | 120.0° | 120.1° |
| N2 | N5 | O1 | O2 | 179.5° | 180.0° |
| C1 | C2 | S | C5 | 179.9° | 179.7° |
| C1 | C2 | S | C4 | 179.9° | 180.0° |
| C1 | C2 | C5 | N4 | 179.9° | 179.7° |
| C2 | C1 | N | HN | 73.8° | 3.2° |
| C2 | C1 | H1 | H1A | 117.9° | 120.1° |
| C1 | C2 | C5 | H5 | 0.1° | 0.0° |
| C2 | S | C4 | N4 | 0.0° | 0.0° |
| C2 | S | C4 | CL | 179.9° | 180.0° |
| S | C2 | C5 | N4 | 0.0° | 0.5° |
| S | C2 | C1 | H1 | 61.6° | 150.0° |
| S | C2 | C1 | H1A | 60.7° | 30.0° |
| S | C2 | C5 | H5 | 180.0° | 179.8° |
| C5 | C2 | S | C4 | 0.0° | 0.3° |
| C2 | C5 | N4 | C4 | 0.0° | 0.5° |
| C2 | C5 | N4 | H5 | 180.0° | 179.7° |
| C5 | C2 | C1 | H1 | 118.2° | 30.3° |
| C5 | C2 | C1 | H1A | 119.5° | 150.3° |
| S | C4 | N4 | CL | 179.9° | 180.0° |
| S | C4 | N4 | C5 | 0.1° | 0.3° |
| C4 | N4 | C5 | H5 | 180.0° | 179.7° |
| CL | C4 | N4 | C5 | 179.9° | 179.7° |
| HN | N | C1 | H1 | 46.2° | 123.2° |
| HN | N | C1 | H1A | 168.4° | 116.8° |
| HN1 | N1 | C3 | H3 | 178.7° | 5.6° |
| HN1 | N1 | C3 | H3A | 58.7° | 125.5° |
| HN1 | N1 | C3 | H3B | 61.4° | 114.4° |
| H3 | C3 | H3A | H3B | 120.0° | 120.0° |
