TH4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| CL7 | C1 | sing | 1.74Å | 1.59Å | |
| C1 | N2 | doub | 1.32Å | 1.36Å | Aromatic |
| N2 | C3 | sing | 1.32Å | 1.32Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.43Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C8 | sing | 1.51Å | 1.55Å | |
| C8 | N9 | sing | 1.46Å | 1.48Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| N9 | C10 | sing | 1.35Å | 1.36Å | |
| N9 | C13 | sing | 1.45Å | 1.49Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| S11 | C12 | sing | 1.82Å | 1.83Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C10 | S11 | sing | 1.77Å | 1.72Å | |
| N14 | C10 | doub | 1.32Å | 1.33Å | |
| N14 | C15 | sing | 1.35Å | 1.31Å | |
| C15 | N16 | trip | 1.14Å | 1.14Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 118.8° | 118.5° |
| C6 | C5 | H5 | 120.6° | 120.7° |
| C5 | C6 | C1 | 122.2° | 119.1° |
| C5 | C6 | H6 | 118.9° | 120.5° |
| C4 | C5 | H5 | 120.6° | 120.8° |
| C5 | C4 | C3 | 117.8° | 119.2° |
| C5 | C4 | C8 | 118.9° | 120.4° |
| C1 | C6 | H6 | 118.9° | 120.4° |
| C6 | C1 | CL7 | 121.1° | 119.6° |
| C6 | C1 | N2 | 115.4° | 120.7° |
| CL7 | C1 | N2 | 123.4° | 119.6° |
| C1 | N2 | C3 | 125.4° | 121.7° |
| N2 | C3 | C4 | 120.4° | 120.8° |
| N2 | C3 | H3 | 119.8° | 119.6° |
| C4 | C3 | H3 | 119.8° | 119.6° |
| C3 | C4 | C8 | 123.3° | 120.4° |
| C4 | C8 | N9 | 112.4° | 109.5° |
| C4 | C8 | H8 | 108.5° | 109.5° |
| C4 | C8 | H8A | 107.9° | 109.4° |
| N9 | C8 | H8 | 108.5° | 109.5° |
| N9 | C8 | H8A | 107.8° | 109.5° |
| C8 | N9 | C10 | 122.9° | 120.8° |
| C8 | N9 | C13 | 121.4° | 120.9° |
| H8 | C8 | H8A | 111.8° | 109.4° |
| C10 | N9 | C13 | 115.7° | 118.3° |
| N9 | C10 | S11 | 110.9° | 109.4° |
| N9 | C10 | N14 | 121.9° | 125.3° |
| N9 | C13 | C12 | 107.0° | 111.9° |
| N9 | C13 | H13 | 110.3° | 109.0° |
| N9 | C13 | H13A | 110.9° | 109.0° |
| C12 | C13 | H13 | 110.3° | 109.0° |
| C12 | C13 | H13A | 110.9° | 109.0° |
| C13 | C12 | S11 | 102.7° | 104.3° |
| C13 | C12 | H12 | 111.8° | 110.5° |
| C13 | C12 | H12A | 113.2° | 110.5° |
| H13 | C13 | H13A | 107.5° | 108.9° |
| S11 | C12 | H12 | 111.8° | 110.5° |
| S11 | C12 | H12A | 113.2° | 110.6° |
| C12 | S11 | C10 | 93.6° | 96.1° |
| H12 | C12 | H12A | 104.4° | 110.4° |
| S11 | C10 | N14 | 127.2° | 125.3° |
| C10 | N14 | C15 | 123.8° | 120.0° |
| N14 | C15 | N16 | 176.5° | 179.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H5 | 180.0° | 179.8° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | CL7 | 179.7° | 179.9° |
| C5 | C6 | C1 | N2 | 1.3° | 0.0° |
| C6 | C5 | C4 | C3 | 1.1° | 0.0° |
| C6 | C5 | C4 | C8 | 179.9° | 179.8° |
| C4 | C5 | C6 | C1 | 2.3° | 0.0° |
| C4 | C5 | C6 | H6 | 177.7° | 180.0° |
| C5 | C4 | C3 | N2 | 1.0° | 0.0° |
| C5 | C4 | C3 | C8 | 179.0° | 179.8° |
| C5 | C4 | C3 | H3 | 179.0° | 180.0° |
| C5 | C4 | C8 | N9 | 153.4° | 90.0° |
| C5 | C4 | C8 | H8 | 33.4° | 150.0° |
| C5 | C4 | C8 | H8A | 87.8° | 30.1° |
| H5 | C5 | C6 | C1 | 177.7° | 179.7° |
| H5 | C5 | C6 | H6 | 2.3° | 0.2° |
| H5 | C5 | C4 | C3 | 178.9° | 179.7° |
| H5 | C5 | C4 | C8 | 0.1° | 0.0° |
| C6 | C1 | CL7 | N2 | 178.8° | 180.0° |
| C6 | C1 | N2 | C3 | 1.0° | 0.0° |
| H6 | C6 | C1 | CL7 | 0.3° | 0.0° |
| H6 | C6 | C1 | N2 | 178.7° | 180.0° |
| CL7 | C1 | N2 | C3 | 178.0° | 179.9° |
| C1 | N2 | C3 | C4 | 2.1° | 0.0° |
| C1 | N2 | C3 | H3 | 177.9° | 180.0° |
| N2 | C3 | C4 | H3 | 180.0° | 180.0° |
| N2 | C3 | C4 | C8 | 178.0° | 179.8° |
| C3 | C4 | C8 | N9 | 27.6° | 90.3° |
| C3 | C4 | C8 | H8 | 147.6° | 29.8° |
| C3 | C4 | C8 | H8A | 91.2° | 149.7° |
| H3 | C3 | C4 | C8 | 2.0° | 0.2° |
| C4 | C8 | N9 | H8 | 120.0° | 120.1° |
| C4 | C8 | N9 | H8A | 118.8° | 120.0° |
| C4 | C8 | H8 | H8A | 118.8° | 119.9° |
| C4 | C8 | N9 | C10 | 74.6° | 90.0° |
| C4 | C8 | N9 | C13 | 104.1° | 89.7° |
| N9 | C8 | H8 | H8A | 118.8° | 120.0° |
| C8 | N9 | C10 | C13 | 178.8° | 179.7° |
| C8 | N9 | C13 | C12 | 159.4° | 179.9° |
| C8 | N9 | C13 | H13 | 39.4° | 59.4° |
| C8 | N9 | C13 | H13A | 79.6° | 59.3° |
| C8 | N9 | C10 | S11 | 178.8° | 179.9° |
| C8 | N9 | C10 | N14 | 0.7° | 0.1° |
| H8 | C8 | N9 | C10 | 45.4° | 30.1° |
| H8 | C8 | N9 | C13 | 135.9° | 150.2° |
| H8A | C8 | N9 | C10 | 166.7° | 150.0° |
| H8A | C8 | N9 | C13 | 14.6° | 30.3° |
| C10 | N9 | C13 | C12 | 21.8° | 0.3° |
| C10 | N9 | C13 | H13 | 141.8° | 120.9° |
| C10 | N9 | C13 | H13A | 99.2° | 120.4° |
| N9 | C10 | S11 | C12 | 17.4° | 0.3° |
| N9 | C10 | S11 | N14 | 179.4° | 179.8° |
| N9 | C10 | N14 | C15 | 179.4° | 180.0° |
| N9 | C13 | C12 | H13 | 120.0° | 120.6° |
| N9 | C13 | C12 | H13A | 121.0° | 120.6° |
| N9 | C13 | H13 | H13A | 121.0° | 118.8° |
| N9 | C13 | C12 | S11 | 31.0° | 0.0° |
| N9 | C13 | C12 | H12 | 89.0° | 118.7° |
| N9 | C13 | C12 | H12A | 153.4° | 118.8° |
| C13 | N9 | C10 | S11 | 0.0° | 0.4° |
| C13 | N9 | C10 | N14 | 179.5° | 179.8° |
| C12 | C13 | H13 | H13A | 121.0° | 118.8° |
| C13 | C12 | S11 | H12 | 120.0° | 118.7° |
| C13 | C12 | S11 | H12A | 122.4° | 118.8° |
| C13 | C12 | H12 | H12A | 122.7° | 122.5° |
| C13 | C12 | S11 | C10 | 28.0° | 0.2° |
| H13 | C13 | C12 | S11 | 151.0° | 120.6° |
| H13 | C13 | C12 | H12 | 31.0° | 1.9° |
| H13 | C13 | C12 | H12A | 86.6° | 120.6° |
| H13A | C13 | C12 | S11 | 90.0° | 120.6° |
| H13A | C13 | C12 | H12 | 150.0° | 120.7° |
| H13A | C13 | C12 | H12A | 32.5° | 1.8° |
| S11 | C12 | H12 | H12A | 122.8° | 122.6° |
| C12 | S11 | C10 | N14 | 163.2° | 179.8° |
| H12 | C12 | S11 | C10 | 92.0° | 118.9° |
| H12A | C12 | S11 | C10 | 150.4° | 118.6° |
| S11 | C10 | N14 | C15 | 1.2° | 0.2° |
| C10 | N14 | C15 | N16 | 167.1° | 115.7° |
