TGX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | C11 | doub | 1.21Å | 1.22Å | |
| C11 | C12 | sing | 1.50Å | 1.50Å | |
| C11 | N10 | sing | 1.33Å | 1.38Å | |
| C12 | S8 | sing | 1.82Å | 1.81Å | |
| N10 | C7 | sing | 1.39Å | 1.41Å | |
| C7 | C3 | sing | 1.40Å | 1.38Å | Aromatic |
| C7 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | S8 | sing | 1.76Å | 1.77Å | |
| C9 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C6 | sing | 1.51Å | 1.49Å | |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C6 | H63C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | C11 | C12 | 121.5° | 118.3° |
| O13 | C11 | N10 | 123.3° | 118.2° |
| C12 | C11 | N10 | 115.1° | 123.5° |
| C11 | C12 | S8 | 110.7° | 108.9° |
| C11 | C12 | H121 | 109.2° | 109.6° |
| C11 | C12 | H122 | 109.2° | 109.6° |
| C11 | N10 | C7 | 126.5° | 125.8° |
| C11 | N10 | H10 | 116.7° | 117.1° |
| C12 | S8 | C3 | 99.0° | 101.8° |
| S8 | C12 | H121 | 109.2° | 109.5° |
| S8 | C12 | H122 | 109.2° | 109.5° |
| N10 | C7 | C3 | 122.4° | 121.5° |
| N10 | C7 | C9 | 117.0° | 119.4° |
| C7 | N10 | H10 | 116.7° | 117.0° |
| C3 | C7 | C9 | 120.6° | 119.1° |
| C7 | C3 | C1 | 119.4° | 120.4° |
| C7 | C3 | S8 | 120.7° | 119.4° |
| C7 | C9 | C5 | 119.8° | 120.2° |
| C7 | C9 | H9 | 120.1° | 119.9° |
| C1 | C3 | S8 | 119.9° | 120.2° |
| C3 | C1 | C2 | 120.1° | 120.0° |
| C3 | C1 | H1 | 119.9° | 120.0° |
| C9 | C5 | C2 | 120.2° | 120.4° |
| C5 | C9 | H9 | 120.1° | 119.9° |
| C9 | C5 | H5 | 119.9° | 119.8° |
| C5 | C2 | C6 | 118.8° | 120.0° |
| C5 | C2 | C1 | 120.0° | 119.9° |
| C2 | C5 | H5 | 119.9° | 119.8° |
| C6 | C2 | C1 | 121.2° | 120.1° |
| C2 | C6 | H61C | 109.5° | 109.5° |
| C2 | C6 | H62C | 109.4° | 109.5° |
| C2 | C6 | H63C | 109.5° | 109.5° |
| C2 | C1 | H1 | 119.9° | 120.0° |
| H121 | C12 | H122 | 109.4° | 109.7° |
| H61C | C6 | H62C | 109.5° | 109.4° |
| H61C | C6 | H63C | 109.5° | 109.5° |
| H62C | C6 | H63C | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C11 | C12 | N10 | 177.7° | 179.8° |
| O13 | C11 | C12 | S8 | 129.0° | 145.0° |
| O13 | C11 | N10 | C7 | 161.0° | 179.3° |
| O13 | C11 | C12 | H121 | 110.8° | 95.2° |
| O13 | C11 | C12 | H122 | 8.8° | 25.2° |
| O13 | C11 | N10 | H10 | 18.9° | 0.9° |
| C11 | C12 | S8 | H121 | 120.2° | 119.9° |
| C11 | C12 | S8 | H122 | 120.2° | 119.8° |
| C12 | C11 | N10 | C7 | 21.3° | 0.9° |
| C11 | C12 | S8 | C3 | 52.4° | 44.7° |
| C11 | C12 | H121 | H122 | 119.5° | 120.3° |
| C12 | C11 | N10 | H10 | 158.8° | 178.9° |
| N10 | C11 | C12 | S8 | 53.3° | 34.8° |
| C11 | N10 | C7 | H10 | 180.0° | 179.9° |
| C11 | N10 | C7 | C3 | 8.6° | 22.1° |
| C11 | N10 | C7 | C9 | 171.9° | 157.9° |
| N10 | C11 | C12 | H121 | 66.9° | 85.0° |
| N10 | C11 | C12 | H122 | 173.5° | 154.6° |
| C12 | S8 | C3 | C7 | 27.8° | 30.8° |
| C12 | S8 | C3 | C1 | 152.3° | 149.3° |
| S8 | C12 | H121 | H122 | 119.4° | 120.2° |
| N10 | C7 | C3 | C9 | 179.5° | 180.0° |
| N10 | C7 | C3 | C1 | 179.6° | 179.8° |
| N10 | C7 | C3 | S8 | 0.2° | 0.1° |
| N10 | C7 | C9 | C5 | 179.4° | 179.9° |
| N10 | C7 | C9 | H9 | 0.6° | 0.1° |
| C7 | C3 | C1 | S8 | 179.9° | 179.9° |
| C3 | C7 | C9 | C5 | 0.2° | 0.1° |
| C7 | C3 | C1 | C2 | 0.4° | 0.1° |
| C3 | C7 | N10 | H10 | 171.4° | 157.8° |
| C3 | C7 | C9 | H9 | 179.8° | 179.9° |
| C7 | C3 | C1 | H1 | 179.6° | 179.9° |
| C9 | C7 | C3 | C1 | 0.1° | 0.2° |
| C9 | C7 | C3 | S8 | 179.7° | 179.9° |
| C7 | C9 | C5 | H9 | 180.0° | 180.0° |
| C7 | C9 | C5 | C2 | 0.2° | 0.0° |
| C9 | C7 | N10 | H10 | 8.2° | 22.2° |
| C7 | C9 | C5 | H5 | 179.8° | 180.0° |
| C3 | C1 | C2 | C5 | 0.3° | 0.1° |
| C3 | C1 | C2 | C6 | 179.8° | 180.0° |
| C3 | C1 | C2 | H1 | 180.0° | 180.0° |
| S8 | C3 | C1 | C2 | 179.5° | 180.0° |
| C3 | S8 | C12 | H121 | 67.8° | 75.1° |
| C3 | S8 | C12 | H122 | 172.6° | 164.5° |
| S8 | C3 | C1 | H1 | 0.5° | 0.0° |
| C9 | C5 | C2 | H5 | 180.0° | 180.0° |
| C9 | C5 | C2 | C6 | 179.9° | 179.9° |
| C9 | C5 | C2 | C1 | 0.1° | 0.1° |
| C5 | C2 | C6 | C1 | 179.9° | 180.0° |
| C2 | C5 | C9 | H9 | 179.8° | 180.0° |
| C5 | C2 | C1 | H1 | 179.6° | 179.9° |
| C5 | C2 | C6 | H61C | 89.9° | 90.0° |
| C5 | C2 | C6 | H62C | 150.1° | 150.0° |
| C5 | C2 | C6 | H63C | 30.1° | 30.0° |
| C6 | C2 | C1 | H1 | 0.2° | 0.0° |
| C6 | C2 | C5 | H5 | 0.1° | 0.1° |
| C2 | C6 | H61C | H62C | 120.0° | 120.0° |
| C2 | C6 | H61C | H63C | 120.0° | 120.0° |
| C2 | C6 | H62C | H63C | 120.0° | 120.0° |
| C1 | C2 | C5 | H5 | 179.9° | 179.9° |
| C1 | C2 | C6 | H61C | 89.9° | 90.0° |
| C1 | C2 | C6 | H62C | 30.1° | 30.0° |
| C1 | C2 | C6 | H63C | 150.1° | 150.0° |
| H9 | C9 | C5 | H5 | 0.2° | 0.0° |
| H61C | C6 | H62C | H63C | 120.0° | 120.0° |
