TQ5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.42Å | 1.41Å | Aromatic |
| C1 | N6 | sing | 1.34Å | 1.44Å | Aromatic |
| C1 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.47Å | Aromatic |
| C2 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | N4 | doub | 1.33Å | 1.28Å | Aromatic |
| C3 | N7 | sing | 1.38Å | 1.37Å | |
| N4 | C5 | sing | 1.33Å | 1.30Å | Aromatic |
| C5 | N6 | doub | 1.32Å | 1.42Å | Aromatic |
| C5 | N14 | sing | 1.38Å | 1.34Å | |
| N7 | HN71 | sing | 0.97Å | 1.02Å | |
| N7 | HN72 | sing | 0.97Å | 1.02Å | |
| C8 | C9 | doub | 1.37Å | 1.40Å | Aromatic |
| C8 | HC8 | sing | 1.08Å | 1.10Å | |
| C9 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | HC9 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | doub | 1.39Å | 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 | 1.76Å | |
| C22 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
| C22 | C27 | sing | 1.39Å | 1.41Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C32 | sing | 1.51Å | 1.52Å | |
| C26 | C27 | doub | 1.38Å | 1.41Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C32 | C33 | sing | 1.53Å | 1.53Å | |
| C32 | C37 | sing | 1.53Å | 1.54Å | |
| C32 | C41 | sing | 1.53Å | 1.57Å | |
| C33 | H331 | sing | 1.09Å | 1.12Å | |
| C33 | H332 | sing | 1.09Å | 1.11Å | |
| C33 | H333 | sing | 1.09Å | 1.12Å | |
| C37 | H371 | sing | 1.09Å | 1.12Å | |
| C37 | H372 | sing | 1.09Å | 1.12Å | |
| C37 | H373 | sing | 1.09Å | 1.11Å | |
| C41 | H411 | sing | 1.09Å | 1.12Å | |
| C41 | H412 | sing | 1.09Å | 1.11Å | |
| C41 | H413 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N6 | 118.4° | 118.7° |
| C2 | C1 | C8 | 124.3° | 119.4° |
| C1 | C2 | C3 | 114.7° | 118.3° |
| C1 | C2 | C13 | 117.4° | 119.7° |
| N6 | C1 | C8 | 117.2° | 121.8° |
| C1 | N6 | C5 | 119.7° | 120.4° |
| C1 | C8 | C9 | 115.8° | 120.0° |
| C1 | C8 | HC8 | 122.9° | 120.0° |
| C3 | C2 | C13 | 127.9° | 122.0° |
| C2 | C3 | N4 | 122.9° | 118.4° |
| C2 | C3 | N7 | 125.5° | 120.8° |
| C2 | C13 | C12 | 118.6° | 119.2° |
| C2 | C13 | S20 | 124.4° | 120.4° |
| N4 | C3 | N7 | 111.5° | 120.8° |
| C3 | N4 | C5 | 124.7° | 121.4° |
| C3 | N7 | HN71 | 125.5° | 120.0° |
| C3 | N7 | HN72 | 106.6° | 120.0° |
| N4 | C5 | N6 | 118.5° | 122.7° |
| N4 | C5 | N14 | 126.1° | 118.6° |
| N6 | C5 | N14 | 115.3° | 118.6° |
| C5 | N14 | H141 | 126.2° | 120.0° |
| C5 | N14 | H142 | 106.4° | 120.0° |
| HN71 | N7 | HN72 | 106.6° | 120.0° |
| C9 | C8 | HC8 | 121.2° | 120.1° |
| C8 | C9 | C12 | 120.5° | 121.1° |
| C8 | C9 | HC9 | 120.1° | 119.4° |
| C12 | C9 | HC9 | 119.3° | 119.4° |
| C9 | C12 | C13 | 123.4° | 120.6° |
| C9 | C12 | H12 | 118.1° | 119.7° |
| C13 | C12 | H12 | 118.5° | 119.7° |
| C12 | C13 | S20 | 117.0° | 120.3° |
| C13 | S20 | C22 | 104.5° | 100.0° |
| H141 | N14 | H142 | 106.3° | 120.0° |
| S20 | C22 | C23 | 126.1° | 120.1° |
| S20 | C22 | C27 | 121.6° | 120.1° |
| C23 | C22 | C27 | 112.2° | 119.8° |
| C22 | C23 | C24 | 122.6° | 119.9° |
| C22 | C23 | H23 | 118.4° | 120.1° |
| C22 | C27 | C26 | 123.8° | 119.9° |
| C22 | C27 | H27 | 118.4° | 119.9° |
| C24 | C23 | H23 | 119.0° | 120.0° |
| C23 | C24 | C25 | 124.7° | 120.1° |
| C23 | C24 | H24 | 118.1° | 120.0° |
| C25 | C24 | H24 | 117.2° | 119.9° |
| C24 | C25 | C26 | 112.3° | 120.2° |
| C24 | C25 | C32 | 121.7° | 119.9° |
| C26 | C25 | C32 | 125.9° | 119.9° |
| C25 | C26 | C27 | 124.2° | 120.1° |
| C25 | C26 | H26 | 116.7° | 120.0° |
| C25 | C32 | C33 | 115.5° | 109.5° |
| C25 | C32 | C37 | 110.9° | 109.5° |
| C25 | C32 | C41 | 111.3° | 109.5° |
| C27 | C26 | H26 | 119.1° | 119.9° |
| C26 | C27 | H27 | 117.8° | 120.1° |
| C33 | C32 | C37 | 108.3° | 109.5° |
| C33 | C32 | C41 | 106.1° | 109.4° |
| C32 | C33 | H331 | 115.4° | 109.5° |
| C32 | C33 | H332 | 110.1° | 109.5° |
| C32 | C33 | H333 | 110.0° | 109.5° |
| C37 | C32 | C41 | 104.1° | 109.5° |
| C32 | C37 | H371 | 111.0° | 109.5° |
| C32 | C37 | H372 | 111.7° | 109.5° |
| C32 | C37 | H373 | 111.7° | 109.5° |
| C32 | C41 | H411 | 111.3° | 109.5° |
| C32 | C41 | H412 | 111.5° | 109.4° |
| C32 | C41 | H413 | 111.5° | 109.5° |
| H331 | C33 | H332 | 110.1° | 109.4° |
| H331 | C33 | H333 | 109.9° | 109.5° |
| H332 | C33 | H333 | 100.2° | 109.5° |
| H371 | C37 | H372 | 111.6° | 109.4° |
| H371 | C37 | H373 | 111.6° | 109.4° |
| H372 | C37 | H373 | 98.7° | 109.5° |
| H411 | C41 | H412 | 111.5° | 109.5° |
| H411 | C41 | H413 | 111.6° | 109.5° |
| H412 | C41 | H413 | 98.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N6 | C8 | 176.2° | 179.8° |
| C1 | C2 | C3 | C13 | 178.9° | 179.2° |
| C1 | C2 | C3 | N4 | 1.0° | 0.5° |
| C1 | C2 | C3 | N7 | 177.1° | 179.8° |
| C2 | C1 | N6 | C5 | 11.5° | 0.3° |
| C2 | C1 | C8 | C9 | 0.3° | 0.2° |
| C2 | C1 | C8 | HC8 | 179.7° | 179.8° |
| C1 | C2 | C13 | C12 | 0.3° | 0.6° |
| C1 | C2 | C13 | S20 | 178.0° | 179.7° |
| N6 | C1 | C2 | C3 | 4.7° | 0.5° |
| N6 | C1 | C2 | C13 | 176.3° | 179.7° |
| C1 | N6 | C5 | N4 | 12.6° | 0.0° |
| C1 | N6 | C5 | N14 | 171.1° | 180.0° |
| N6 | C1 | C8 | C9 | 176.2° | 180.0° |
| N6 | C1 | C8 | HC8 | 3.7° | 0.0° |
| C8 | C1 | C2 | C3 | 179.3° | 179.8° |
| C8 | C1 | C2 | C13 | 0.3° | 0.6° |
| C8 | C1 | N6 | C5 | 172.3° | 180.0° |
| C1 | C8 | C9 | HC8 | 180.0° | 180.0° |
| C1 | C8 | C9 | C12 | 0.4° | 0.1° |
| C1 | C8 | C9 | HC9 | 179.6° | 180.0° |
| C2 | C3 | N4 | N7 | 176.6° | 179.7° |
| C2 | C3 | N4 | C5 | 0.1° | 0.3° |
| C2 | C3 | N7 | HN71 | 180.0° | 136.0° |
| C2 | C3 | N7 | HN72 | 54.7° | 43.8° |
| C3 | C2 | C13 | C12 | 178.6° | 179.7° |
| C3 | C2 | C13 | S20 | 0.9° | 0.6° |
| C13 | C2 | C3 | N4 | 177.9° | 179.7° |
| C13 | C2 | C3 | N7 | 1.8° | 0.6° |
| C2 | C13 | C12 | C9 | 1.0° | 0.3° |
| C2 | C13 | C12 | S20 | 177.8° | 179.7° |
| C2 | C13 | C12 | H12 | 179.0° | 179.7° |
| C2 | C13 | S20 | C22 | 88.7° | 174.8° |
| C3 | N4 | C5 | N6 | 7.0° | 0.0° |
| C3 | N4 | C5 | N14 | 177.1° | 180.0° |
| N4 | C3 | N7 | HN71 | 3.5° | 44.3° |
| N4 | C3 | N7 | HN72 | 121.8° | 135.9° |
| N7 | C3 | N4 | C5 | 176.5° | 180.0° |
| C3 | N7 | HN71 | HN72 | 125.3° | 179.9° |
| N4 | C5 | N6 | N14 | 176.3° | 180.0° |
| N4 | C5 | N14 | H141 | 180.0° | 0.1° |
| N4 | C5 | N14 | H142 | 54.7° | 180.0° |
| N6 | C5 | N14 | H141 | 4.0° | 179.9° |
| N6 | C5 | N14 | H142 | 129.3° | 0.0° |
| C5 | N14 | H141 | H142 | 125.4° | 179.9° |
| C8 | C9 | C12 | HC9 | 180.0° | 179.9° |
| C8 | C9 | C12 | C13 | 1.1° | 0.1° |
| C8 | C9 | C12 | H12 | 178.9° | 180.0° |
| HC8 | C8 | C9 | C12 | 179.6° | 179.9° |
| HC8 | C8 | C9 | HC9 | 0.4° | 0.0° |
| C9 | C12 | C13 | H12 | 180.0° | 179.9° |
| C9 | C12 | C13 | S20 | 178.9° | 179.9° |
| HC9 | C9 | C12 | C13 | 178.9° | 180.0° |
| HC9 | C9 | C12 | H12 | 1.1° | 0.1° |
| C12 | C13 | S20 | C22 | 93.6° | 5.5° |
| H12 | C12 | C13 | S20 | 1.2° | 0.0° |
| C13 | S20 | C22 | C23 | 23.7° | 94.8° |
| C13 | S20 | C22 | C27 | 159.8° | 85.2° |
| S20 | C22 | C23 | C27 | 176.7° | 180.0° |
| S20 | C22 | C23 | C24 | 179.3° | 179.9° |
| S20 | C22 | C23 | H23 | 0.7° | 0.0° |
| S20 | C22 | C27 | C26 | 177.6° | 179.7° |
| S20 | C22 | C27 | H27 | 2.5° | 0.0° |
| C22 | C23 | C24 | H23 | 179.9° | 180.0° |
| C22 | C23 | C24 | C25 | 2.4° | 0.1° |
| C22 | C23 | C24 | H24 | 177.6° | 180.0° |
| C23 | C22 | C27 | C26 | 5.6° | 0.3° |
| C23 | C22 | C27 | H27 | 174.4° | 180.0° |
| C27 | C22 | C23 | C24 | 4.0° | 0.1° |
| C27 | C22 | C23 | H23 | 176.0° | 180.0° |
| C22 | C27 | C26 | C25 | 5.7° | 0.5° |
| C22 | C27 | C26 | H27 | 180.0° | 179.7° |
| C22 | C27 | C26 | H26 | 174.3° | 179.9° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 1.8° | 0.4° |
| C23 | C24 | C25 | C32 | 178.7° | 180.0° |
| H23 | C23 | C24 | C25 | 177.5° | 179.9° |
| H23 | C23 | C24 | H24 | 2.4° | 0.0° |
| C24 | C25 | C26 | C32 | 176.8° | 179.7° |
| C24 | C25 | C26 | C27 | 3.3° | 0.6° |
| C24 | C25 | C26 | H26 | 176.7° | 179.9° |
| C24 | C25 | C32 | C33 | 178.9° | 180.0° |
| C24 | C25 | C32 | C37 | 57.5° | 60.1° |
| C24 | C25 | C32 | C41 | 57.8° | 60.0° |
| H24 | C24 | C25 | C26 | 178.3° | 179.7° |
| H24 | C24 | C25 | C32 | 1.3° | 0.1° |
| C25 | C26 | C27 | H26 | 180.0° | 179.5° |
| C25 | C26 | C27 | H27 | 174.2° | 179.7° |
| C26 | C25 | C32 | C33 | 2.4° | 0.3° |
| C26 | C25 | C32 | C37 | 126.0° | 120.3° |
| C26 | C25 | C32 | C41 | 118.7° | 119.7° |
| C32 | C25 | C26 | C27 | 179.9° | 179.8° |
| C32 | C25 | C26 | H26 | 0.0° | 0.3° |
| C25 | C32 | C33 | C37 | 125.0° | 120.0° |
| C25 | C32 | C33 | C41 | 123.8° | 120.0° |
| C25 | C32 | C37 | C41 | 119.8° | 120.1° |
| C25 | C32 | C33 | H331 | 179.9° | 179.9° |
| C25 | C32 | C33 | H332 | 54.8° | 60.0° |
| C25 | C32 | C33 | H333 | 54.8° | 60.0° |
| C25 | C32 | C37 | H371 | 180.0° | 60.0° |
| C25 | C32 | C37 | H372 | 54.8° | 180.0° |
| C25 | C32 | C37 | H373 | 54.7° | 60.0° |
| C25 | C32 | C41 | H411 | 179.9° | 59.9° |
| C25 | C32 | C41 | H412 | 54.8° | 60.0° |
| C25 | C32 | C41 | H413 | 54.7° | 180.0° |
| H26 | C26 | C27 | H27 | 5.7° | 0.2° |
| C33 | C32 | C37 | C41 | 112.6° | 119.9° |
| C32 | C33 | H331 | H332 | 125.3° | 120.0° |
| C32 | C33 | H331 | H333 | 125.2° | 120.1° |
| C32 | C33 | H332 | H333 | 115.9° | 120.1° |
| C33 | C32 | C37 | H371 | 52.3° | 60.0° |
| C33 | C32 | C37 | H372 | 72.9° | 60.0° |
| C33 | C32 | C37 | H373 | 177.6° | 180.0° |
| C33 | C32 | C41 | H411 | 53.7° | 60.1° |
| C33 | C32 | C41 | H412 | 178.8° | 180.0° |
| C33 | C32 | C41 | H413 | 71.6° | 60.0° |
| C37 | C32 | C33 | H331 | 54.9° | 59.9° |
| C37 | C32 | C33 | H332 | 179.7° | 60.0° |
| C37 | C32 | C33 | H333 | 70.2° | 180.0° |
| C32 | C37 | H371 | H372 | 125.3° | 120.0° |
| C32 | C37 | H371 | H373 | 125.3° | 120.0° |
| C32 | C37 | H372 | H373 | 117.6° | 120.0° |
| C37 | C32 | C41 | H411 | 60.4° | 180.0° |
| C37 | C32 | C41 | H412 | 64.7° | 60.0° |
| C37 | C32 | C41 | H413 | 174.3° | 60.0° |
| C41 | C32 | C33 | H331 | 56.3° | 60.0° |
| C41 | C32 | C33 | H332 | 69.1° | 179.9° |
| C41 | C32 | C33 | H333 | 178.6° | 60.0° |
| C41 | C32 | C37 | H371 | 60.2° | 179.9° |
| C41 | C32 | C37 | H372 | 174.6° | 60.0° |
| C41 | C32 | C37 | H373 | 65.1° | 60.1° |
| C32 | C41 | H411 | H412 | 125.2° | 119.9° |
| C32 | C41 | H411 | H413 | 125.2° | 120.1° |
| C32 | C41 | H412 | H413 | 117.4° | 120.0° |
| H331 | C33 | H332 | H333 | 115.8° | 119.9° |
| H371 | C37 | H372 | H373 | 117.5° | 120.0° |
| H411 | C41 | H412 | H413 | 117.6° | 120.1° |
