TQ4
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 | 1.43Å | Aromatic |
| C1 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.50Å | Aromatic |
| C2 | C13 | sing | 1.41Å | 1.39Å | Aromatic |
| C3 | N4 | doub | 1.33Å | 1.25Å | Aromatic |
| C3 | N7 | sing | 1.38Å | 1.35Å | |
| N4 | C5 | sing | 1.33Å | 1.36Å | Aromatic |
| C5 | N6 | doub | 1.32Å | 1.40Å | Aromatic |
| C5 | N14 | sing | 1.38Å | 1.29Å | |
| N7 | HN71 | sing | 0.97Å | 1.02Å | |
| N7 | HN72 | sing | 0.97Å | 1.02Å | |
| C8 | C9 | doub | 1.37Å | 1.38Å | Aromatic |
| C8 | HC8 | sing | 1.08Å | 1.10Å | |
| C9 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | HC9 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | S20 | sing | 1.76Å | 1.77Å | |
| N14 | H141 | sing | 0.97Å | 1.02Å | |
| N14 | H142 | sing | 0.97Å | 1.02Å | |
| S20 | C22 | sing | 1.76Å | 1.74Å | |
| C22 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C32 | sing | 1.51Å | 1.54Å | |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.11Å | |
| C32 | H322 | sing | 1.09Å | 1.11Å | |
| C32 | H323 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N6 | 119.3° | 118.7° |
| C2 | C1 | C8 | 122.0° | 119.5° |
| C1 | C2 | C3 | 114.8° | 118.4° |
| C1 | C2 | C13 | 117.3° | 119.6° |
| N6 | C1 | C8 | 118.7° | 121.8° |
| C1 | N6 | C5 | 119.4° | 120.4° |
| C1 | C8 | C9 | 118.7° | 119.9° |
| C1 | C8 | HC8 | 121.4° | 120.1° |
| C3 | C2 | C13 | 127.8° | 122.0° |
| C2 | C3 | N4 | 123.6° | 118.4° |
| C2 | C3 | N7 | 125.1° | 120.8° |
| C2 | C13 | C12 | 121.2° | 119.2° |
| C2 | C13 | S20 | 123.5° | 120.4° |
| N4 | C3 | N7 | 111.3° | 120.8° |
| C3 | N4 | C5 | 122.2° | 121.4° |
| C3 | N7 | HN71 | 125.1° | 120.0° |
| C3 | N7 | HN72 | 106.7° | 120.0° |
| N4 | C5 | N6 | 120.6° | 122.7° |
| N4 | C5 | N14 | 123.3° | 118.7° |
| N6 | C5 | N14 | 116.0° | 118.6° |
| C5 | N14 | H141 | 123.3° | 120.0° |
| C5 | N14 | H142 | 107.3° | 120.1° |
| HN71 | N7 | HN72 | 106.7° | 120.0° |
| C9 | C8 | HC8 | 119.8° | 120.0° |
| C8 | C9 | C12 | 120.7° | 121.1° |
| C8 | C9 | HC9 | 119.2° | 119.5° |
| C12 | C9 | HC9 | 120.1° | 119.5° |
| C9 | C12 | C13 | 120.1° | 120.7° |
| C9 | C12 | H12 | 119.9° | 119.7° |
| C13 | C12 | H12 | 120.0° | 119.6° |
| C12 | C13 | S20 | 115.2° | 120.4° |
| C13 | S20 | C22 | 105.1° | 100.0° |
| H141 | N14 | H142 | 107.3° | 119.9° |
| S20 | C22 | C23 | 119.5° | 120.1° |
| S20 | C22 | C27 | 119.9° | 120.1° |
| C23 | C22 | C27 | 120.2° | 119.8° |
| C22 | C23 | C24 | 118.8° | 119.9° |
| C22 | C23 | H23 | 120.4° | 120.0° |
| C22 | C27 | C26 | 119.8° | 120.0° |
| C22 | C27 | H27 | 119.9° | 120.0° |
| C24 | C23 | H23 | 120.8° | 120.1° |
| C23 | C24 | C25 | 122.0° | 120.1° |
| C23 | C24 | H24 | 119.3° | 119.9° |
| C25 | C24 | H24 | 118.8° | 120.0° |
| C24 | C25 | C26 | 118.3° | 120.2° |
| C24 | C25 | C32 | 120.4° | 119.9° |
| C26 | C25 | C32 | 121.2° | 119.9° |
| C25 | C26 | C27 | 120.8° | 120.0° |
| C25 | C26 | H26 | 119.3° | 119.9° |
| C25 | C32 | H321 | 120.3° | 109.5° |
| C25 | C32 | H322 | 108.3° | 109.5° |
| C25 | C32 | H323 | 108.2° | 109.5° |
| C27 | C26 | H26 | 119.9° | 120.0° |
| C26 | C27 | H27 | 120.3° | 120.0° |
| H321 | C32 | H322 | 108.4° | 109.4° |
| H321 | C32 | H323 | 108.4° | 109.5° |
| H322 | C32 | H323 | 101.6° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N6 | C8 | 178.6° | 179.8° |
| C1 | C2 | C3 | C13 | 176.5° | 179.3° |
| C1 | C2 | C3 | N4 | 0.1° | 0.4° |
| C1 | C2 | C3 | N7 | 179.4° | 179.9° |
| C2 | C1 | N6 | C5 | 2.4° | 0.3° |
| C2 | C1 | C8 | C9 | 1.1° | 0.2° |
| C2 | C1 | C8 | HC8 | 178.8° | 179.8° |
| C1 | C2 | C13 | C12 | 2.4° | 0.5° |
| C1 | C2 | C13 | S20 | 175.1° | 179.8° |
| N6 | C1 | C2 | C3 | 0.1° | 0.4° |
| N6 | C1 | C2 | C13 | 176.9° | 179.7° |
| C1 | N6 | C5 | N4 | 4.7° | 0.1° |
| C1 | N6 | C5 | N14 | 178.5° | 180.0° |
| N6 | C1 | C8 | C9 | 179.7° | 180.0° |
| N6 | C1 | C8 | HC8 | 0.3° | 0.0° |
| C8 | C1 | C2 | C3 | 178.5° | 179.8° |
| C8 | C1 | C2 | C13 | 1.6° | 0.5° |
| C8 | C1 | N6 | C5 | 176.2° | 180.0° |
| C1 | C8 | C9 | HC8 | 180.0° | 180.0° |
| C1 | C8 | C9 | C12 | 3.2° | 0.1° |
| C1 | C8 | C9 | HC9 | 176.8° | 180.0° |
| C2 | C3 | N4 | N7 | 179.5° | 179.7° |
| C2 | C3 | N4 | C5 | 2.3° | 0.2° |
| C2 | C3 | N7 | HN71 | 180.0° | 136.0° |
| C2 | C3 | N7 | HN72 | 54.8° | 43.9° |
| C3 | C2 | C13 | C12 | 178.8° | 179.8° |
| C3 | C2 | C13 | S20 | 1.3° | 0.5° |
| C13 | C2 | C3 | N4 | 176.4° | 179.7° |
| C13 | C2 | C3 | N7 | 4.2° | 0.6° |
| C2 | C13 | C12 | C9 | 0.4° | 0.3° |
| C2 | C13 | C12 | S20 | 177.7° | 179.7° |
| C2 | C13 | C12 | H12 | 179.6° | 179.8° |
| C2 | C13 | S20 | C22 | 158.6° | 174.7° |
| C3 | N4 | C5 | N6 | 4.7° | 0.0° |
| C3 | N4 | C5 | N14 | 178.8° | 180.0° |
| N4 | C3 | N7 | HN71 | 0.5° | 44.3° |
| N4 | C3 | N7 | HN72 | 125.7° | 135.9° |
| N7 | C3 | N4 | C5 | 178.2° | 179.9° |
| C3 | N7 | HN71 | HN72 | 125.2° | 179.8° |
| N4 | C5 | N6 | N14 | 176.8° | 180.0° |
| N4 | C5 | N14 | H141 | 180.0° | 0.0° |
| N4 | C5 | N14 | H142 | 54.7° | 180.0° |
| N6 | C5 | N14 | H141 | 3.4° | 180.0° |
| N6 | C5 | N14 | H142 | 128.6° | 0.0° |
| C5 | N14 | H141 | H142 | 125.3° | 180.0° |
| C8 | C9 | C12 | HC9 | 180.0° | 179.9° |
| C8 | C9 | C12 | C13 | 2.5° | 0.0° |
| C8 | C9 | C12 | H12 | 177.5° | 179.9° |
| HC8 | C8 | C9 | C12 | 176.8° | 179.9° |
| HC8 | C8 | C9 | HC9 | 3.2° | 0.0° |
| C9 | C12 | C13 | H12 | 180.0° | 179.9° |
| C9 | C12 | C13 | S20 | 177.3° | 180.0° |
| HC9 | C9 | C12 | C13 | 177.5° | 180.0° |
| HC9 | C9 | C12 | H12 | 2.5° | 0.0° |
| C12 | C13 | S20 | C22 | 23.8° | 5.6° |
| H12 | C12 | C13 | S20 | 2.7° | 0.1° |
| C13 | S20 | C22 | C23 | 67.2° | 94.8° |
| C13 | S20 | C22 | C27 | 119.9° | 85.2° |
| S20 | C22 | C23 | C27 | 172.9° | 180.0° |
| S20 | C22 | C23 | C24 | 176.8° | 180.0° |
| S20 | C22 | C23 | H23 | 3.2° | 0.1° |
| S20 | C22 | C27 | C26 | 175.6° | 179.7° |
| S20 | C22 | C27 | H27 | 4.4° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 1.9° | 0.0° |
| C22 | C23 | C24 | H24 | 178.1° | 180.0° |
| C23 | C22 | C27 | C26 | 2.8° | 0.4° |
| C23 | C22 | C27 | H27 | 177.3° | 180.0° |
| C27 | C22 | C23 | C24 | 3.9° | 0.0° |
| C27 | C22 | C23 | H23 | 176.1° | 179.9° |
| C22 | C27 | C26 | C25 | 0.6° | 0.7° |
| C22 | C27 | C26 | H27 | 180.0° | 179.6° |
| C22 | C27 | C26 | H26 | 179.4° | 179.9° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 1.4° | 0.3° |
| C23 | C24 | C25 | C32 | 178.4° | 180.0° |
| H23 | C23 | C24 | C25 | 178.1° | 180.0° |
| H23 | C23 | C24 | H24 | 1.9° | 0.1° |
| C24 | C25 | C26 | C32 | 177.0° | 179.8° |
| C24 | C25 | C26 | C27 | 2.6° | 0.6° |
| C24 | C25 | C26 | H26 | 177.4° | 180.0° |
| C24 | C25 | C32 | H321 | 180.0° | 90.0° |
| C24 | C25 | C32 | H322 | 54.7° | 150.1° |
| C24 | C25 | C32 | H323 | 54.7° | 30.1° |
| H24 | C24 | C25 | C26 | 178.6° | 179.7° |
| H24 | C24 | C25 | C32 | 1.6° | 0.1° |
| C25 | C26 | C27 | H26 | 180.0° | 179.4° |
| C25 | C26 | C27 | H27 | 179.4° | 179.7° |
| C26 | C25 | C32 | H321 | 3.0° | 90.3° |
| C26 | C25 | C32 | H322 | 122.3° | 29.7° |
| C26 | C25 | C32 | H323 | 128.3° | 149.7° |
| C32 | C25 | C26 | C27 | 179.6° | 179.7° |
| C32 | C25 | C26 | H26 | 0.3° | 0.2° |
| C25 | C32 | H321 | H322 | 125.3° | 120.0° |
| C25 | C32 | H321 | H323 | 125.2° | 120.0° |
| C25 | C32 | H322 | H323 | 113.9° | 120.0° |
| H26 | C26 | C27 | H27 | 0.6° | 0.3° |
| H321 | C32 | H322 | H323 | 114.0° | 120.0° |
