TQ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.42Å | 1.40Å | Aromatic |
| C1 | N6 | sing | 1.34Å | 1.45Å | Aromatic |
| C1 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.49Å | Aromatic |
| C2 | C13 | sing | 1.40Å | 1.43Å | Aromatic |
| C3 | N4 | doub | 1.33Å | 1.30Å | Aromatic |
| C3 | N7 | sing | 1.38Å | 1.31Å | |
| N4 | C5 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | N6 | doub | 1.32Å | 1.39Å | Aromatic |
| C5 | N14 | sing | 1.38Å | 1.32Å | |
| N7 | HN71 | sing | 0.97Å | 1.02Å | |
| N7 | HN72 | sing | 0.97Å | 1.02Å | |
| C8 | C9 | doub | 1.37Å | 1.42Å | Aromatic |
| C8 | HC8 | sing | 1.08Å | 1.10Å | |
| C9 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | HC9 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | S20 | sing | 1.76Å | 1.78Å | |
| N14 | H141 | sing | 0.97Å | 1.02Å | |
| N14 | H142 | sing | 0.97Å | 1.02Å | |
| S20 | C22 | sing | 1.76Å | 1.81Å | |
| C22 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
| C22 | C27 | sing | 1.39Å | 1.43Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| C24 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.10Å | |
| C26 | C27 | doub | 1.38Å | 1.42Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| C27 | H27 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N6 | 120.1° | 118.8° |
| C2 | C1 | C8 | 121.1° | 119.4° |
| C1 | C2 | C3 | 115.7° | 118.4° |
| C1 | C2 | C13 | 118.7° | 119.6° |
| N6 | C1 | C8 | 118.8° | 121.8° |
| C1 | N6 | C5 | 118.1° | 120.4° |
| C1 | C8 | C9 | 119.2° | 120.0° |
| C1 | C8 | HC8 | 119.1° | 120.0° |
| C3 | C2 | C13 | 125.6° | 122.0° |
| C2 | C3 | N4 | 121.4° | 118.4° |
| C2 | C3 | N7 | 124.0° | 120.9° |
| C2 | C13 | C12 | 121.7° | 119.2° |
| C2 | C13 | S20 | 122.1° | 120.4° |
| N4 | C3 | N7 | 114.6° | 120.8° |
| C3 | N4 | C5 | 122.7° | 121.4° |
| C3 | N7 | HN71 | 124.0° | 120.0° |
| C3 | N7 | HN72 | 107.1° | 119.9° |
| N4 | C5 | N6 | 121.1° | 122.7° |
| N4 | C5 | N14 | 124.2° | 118.6° |
| N6 | C5 | N14 | 113.8° | 118.6° |
| C5 | N14 | H141 | 124.3° | 120.0° |
| C5 | N14 | H142 | 107.0° | 120.0° |
| HN71 | N7 | HN72 | 107.1° | 120.0° |
| C9 | C8 | HC8 | 121.8° | 120.0° |
| C8 | C9 | C12 | 121.0° | 121.1° |
| C8 | C9 | HC9 | 120.1° | 119.4° |
| C12 | C9 | HC9 | 118.8° | 119.5° |
| C9 | C12 | C13 | 118.3° | 120.7° |
| C9 | C12 | H12 | 121.5° | 119.7° |
| C13 | C12 | H12 | 120.2° | 119.7° |
| C12 | C13 | S20 | 116.2° | 120.4° |
| C13 | S20 | C22 | 105.3° | 100.0° |
| H141 | N14 | H142 | 107.0° | 120.0° |
| S20 | C22 | C23 | 121.2° | 120.1° |
| S20 | C22 | C27 | 117.0° | 120.1° |
| C23 | C22 | C27 | 121.7° | 119.8° |
| C22 | C23 | C24 | 120.2° | 120.0° |
| C22 | C23 | H23 | 119.0° | 120.0° |
| C22 | C27 | C26 | 118.1° | 119.9° |
| C22 | C27 | H27 | 121.2° | 120.0° |
| C24 | C23 | H23 | 120.8° | 120.0° |
| C23 | C24 | C25 | 118.4° | 120.1° |
| C23 | C24 | H24 | 120.6° | 120.0° |
| C25 | C24 | H24 | 121.0° | 119.9° |
| C24 | C25 | C26 | 122.2° | 120.1° |
| C24 | C25 | H25 | 119.7° | 119.9° |
| C26 | C25 | H25 | 118.2° | 119.9° |
| C25 | C26 | C27 | 119.4° | 120.1° |
| C25 | C26 | H26 | 119.4° | 120.0° |
| C27 | C26 | H26 | 121.2° | 120.0° |
| C26 | C27 | H27 | 120.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N6 | C8 | 178.1° | 179.8° |
| C1 | C2 | C3 | C13 | 179.3° | 180.0° |
| C1 | C2 | C3 | N4 | 0.3° | 0.1° |
| C1 | C2 | C3 | N7 | 177.4° | 180.0° |
| C2 | C1 | N6 | C5 | 5.1° | 0.5° |
| C2 | C1 | C8 | C9 | 1.3° | 0.0° |
| C2 | C1 | C8 | HC8 | 178.7° | 180.0° |
| C1 | C2 | C13 | C12 | 2.0° | 0.0° |
| C1 | C2 | C13 | S20 | 176.3° | 180.0° |
| N6 | C1 | C2 | C3 | 0.1° | 0.3° |
| N6 | C1 | C2 | C13 | 179.5° | 179.7° |
| C1 | N6 | C5 | N4 | 10.7° | 0.6° |
| C1 | N6 | C5 | N14 | 180.0° | 179.7° |
| N6 | C1 | C8 | C9 | 179.4° | 179.7° |
| N6 | C1 | C8 | HC8 | 0.6° | 0.2° |
| C8 | C1 | C2 | C3 | 178.2° | 179.9° |
| C8 | C1 | C2 | C13 | 2.4° | 0.1° |
| C8 | C1 | N6 | C5 | 176.7° | 179.7° |
| C1 | C8 | C9 | HC8 | 180.0° | 180.0° |
| C1 | C8 | C9 | C12 | 0.3° | 0.0° |
| C1 | C8 | C9 | HC9 | 179.7° | 180.0° |
| C2 | C3 | N4 | N7 | 177.4° | 179.9° |
| C2 | C3 | N4 | C5 | 5.9° | 0.0° |
| C2 | C3 | N7 | HN71 | 180.0° | 135.8° |
| C2 | C3 | N7 | HN72 | 54.8° | 44.2° |
| C3 | C2 | C13 | C12 | 178.7° | 179.9° |
| C3 | C2 | C13 | S20 | 3.0° | 0.1° |
| C13 | C2 | C3 | N4 | 179.6° | 180.0° |
| C13 | C2 | C3 | N7 | 3.3° | 0.1° |
| C2 | C13 | C12 | C9 | 0.5° | 0.0° |
| C2 | C13 | C12 | S20 | 178.4° | 180.0° |
| C2 | C13 | C12 | H12 | 179.5° | 180.0° |
| C2 | C13 | S20 | C22 | 165.7° | 174.5° |
| C3 | N4 | C5 | N6 | 11.4° | 0.3° |
| C3 | N4 | C5 | N14 | 179.5° | 179.9° |
| N4 | C3 | N7 | HN71 | 2.7° | 44.3° |
| N4 | C3 | N7 | HN72 | 127.9° | 135.7° |
| N7 | C3 | N4 | C5 | 176.7° | 180.0° |
| C3 | N7 | HN71 | HN72 | 125.2° | 180.0° |
| N4 | C5 | N6 | N14 | 169.3° | 179.8° |
| N4 | C5 | N14 | H141 | 180.0° | 0.1° |
| N4 | C5 | N14 | H142 | 54.7° | 179.7° |
| N6 | C5 | N14 | H141 | 11.2° | 179.7° |
| N6 | C5 | N14 | H142 | 136.4° | 0.5° |
| C5 | N14 | H141 | H142 | 125.3° | 179.8° |
| C8 | C9 | C12 | HC9 | 180.0° | 180.0° |
| C8 | C9 | C12 | C13 | 0.7° | 0.0° |
| C8 | C9 | C12 | H12 | 179.3° | 180.0° |
| HC8 | C8 | C9 | C12 | 179.7° | 180.0° |
| HC8 | C8 | C9 | HC9 | 0.3° | 0.0° |
| C9 | C12 | C13 | H12 | 180.0° | 180.0° |
| C9 | C12 | C13 | S20 | 177.9° | 180.0° |
| HC9 | C9 | C12 | C13 | 179.3° | 180.0° |
| HC9 | C9 | C12 | H12 | 0.7° | 0.0° |
| C12 | C13 | S20 | C22 | 15.8° | 5.5° |
| H12 | C12 | C13 | S20 | 2.1° | 0.0° |
| C13 | S20 | C22 | C23 | 69.7° | 86.5° |
| C13 | S20 | C22 | C27 | 114.1° | 93.8° |
| S20 | C22 | C23 | C27 | 176.0° | 179.7° |
| S20 | C22 | C23 | C24 | 178.9° | 179.9° |
| S20 | C22 | C23 | H23 | 1.1° | 0.0° |
| S20 | C22 | C27 | C26 | 178.1° | 179.8° |
| S20 | C22 | C27 | H27 | 1.9° | 0.3° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 1.6° | 0.0° |
| C22 | C23 | C24 | H24 | 178.4° | 180.0° |
| C23 | C22 | C27 | C26 | 1.9° | 0.5° |
| C23 | C22 | C27 | H27 | 178.1° | 180.0° |
| C27 | C22 | C23 | C24 | 2.8° | 0.2° |
| C27 | C22 | C23 | H23 | 177.2° | 179.7° |
| C22 | C27 | C26 | C25 | 0.2° | 0.6° |
| C22 | C27 | C26 | H27 | 180.0° | 179.5° |
| C22 | C27 | C26 | H26 | 179.8° | 179.7° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.5° | 0.0° |
| C23 | C24 | C25 | H25 | 179.5° | 179.9° |
| H23 | C23 | C24 | C25 | 178.4° | 179.9° |
| H23 | C23 | C24 | H24 | 1.6° | 0.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 1.4° | 0.3° |
| C24 | C25 | C26 | H26 | 178.6° | 179.9° |
| H24 | C24 | C25 | C26 | 179.5° | 180.0° |
| H24 | C24 | C25 | H25 | 0.5° | 0.1° |
| C25 | C26 | C27 | H26 | 180.0° | 179.7° |
| C25 | C26 | C27 | H27 | 179.8° | 180.0° |
| H25 | C25 | C26 | C27 | 178.6° | 179.8° |
| H25 | C25 | C26 | H26 | 1.4° | 0.0° |
| H26 | C26 | C27 | H27 | 0.2° | 0.2° |
