TQ6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | doub | 1.33Å | 1.29Å | Aromatic |
| C1 | C7 | sing | 1.41Å | 1.48Å | Aromatic |
| C1 | N12 | sing | 1.38Å | 1.36Å | |
| N2 | C3 | sing | 1.33Å | 1.31Å | Aromatic |
| C3 | N4 | doub | 1.32Å | 1.41Å | Aromatic |
| C3 | N11 | sing | 1.38Å | 1.34Å | |
| N4 | C8 | sing | 1.34Å | 1.45Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | HC5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.41Å | 1.43Å | Aromatic |
| C6 | S21 | sing | 1.76Å | 1.76Å | |
| C7 | C8 | doub | 1.42Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.37Å | 1.39Å | Aromatic |
| C9 | HC9 | sing | 1.08Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| N11 | H111 | sing | 0.97Å | 1.02Å | |
| N11 | H112 | sing | 0.97Å | 1.02Å | |
| N12 | H121 | sing | 0.97Å | 1.02Å | |
| N12 | H122 | sing | 0.97Å | 1.02Å | |
| S21 | C22 | sing | 1.76Å | 1.76Å | |
| C22 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| C24 | C25 | doub | 1.39Å | 1.37Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C25 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | N34 | sing | 1.40Å | 1.35Å | |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C32 | C33 | sing | 1.53Å | 1.57Å | |
| C32 | O37 | sing | 1.43Å | 1.47Å | |
| C32 | H321 | sing | 1.09Å | 1.11Å | |
| C32 | H322 | sing | 1.09Å | 1.12Å | |
| C33 | N34 | sing | 1.47Å | 1.52Å | |
| C33 | H331 | sing | 1.09Å | 1.11Å | |
| C33 | H332 | sing | 1.09Å | 1.11Å | |
| N34 | C35 | sing | 1.47Å | 1.46Å | |
| C35 | C36 | sing | 1.53Å | 1.55Å | |
| C35 | H351 | sing | 1.09Å | 1.12Å | |
| C35 | H352 | sing | 1.09Å | 1.12Å | |
| C36 | O37 | sing | 1.43Å | 1.42Å | |
| C36 | H361 | sing | 1.09Å | 1.11Å | |
| C36 | H362 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C7 | 121.9° | 118.3° |
| N2 | C1 | N12 | 111.4° | 120.9° |
| C1 | N2 | C3 | 123.7° | 121.5° |
| C7 | C1 | N12 | 126.5° | 120.8° |
| C1 | C7 | C6 | 127.2° | 122.0° |
| C1 | C7 | C8 | 116.0° | 118.4° |
| C1 | N12 | H121 | 111.5° | 120.0° |
| C1 | N12 | H122 | 111.5° | 120.1° |
| N2 | C3 | N4 | 120.2° | 122.7° |
| N2 | C3 | N11 | 126.2° | 118.7° |
| N4 | C3 | N11 | 113.5° | 118.6° |
| C3 | N4 | C8 | 119.2° | 120.4° |
| C3 | N11 | H111 | 126.2° | 120.0° |
| C3 | N11 | H112 | 106.4° | 120.0° |
| N4 | C8 | C7 | 118.7° | 118.7° |
| N4 | C8 | C9 | 116.9° | 121.8° |
| C6 | C5 | C10 | 121.7° | 120.6° |
| C6 | C5 | HC5 | 119.1° | 119.7° |
| C5 | C6 | C7 | 119.2° | 119.2° |
| C5 | C6 | S21 | 116.1° | 120.4° |
| C10 | C5 | HC5 | 119.1° | 119.7° |
| C5 | C10 | C9 | 120.6° | 121.1° |
| C5 | C10 | H10 | 119.8° | 119.4° |
| C7 | C6 | S21 | 124.6° | 120.4° |
| C6 | C7 | C8 | 116.7° | 119.6° |
| C6 | S21 | C22 | 104.3° | 100.0° |
| C7 | C8 | C9 | 124.3° | 119.5° |
| C8 | C9 | C10 | 117.2° | 119.9° |
| C8 | C9 | HC9 | 121.7° | 120.1° |
| C10 | C9 | HC9 | 121.1° | 120.0° |
| C9 | C10 | H10 | 119.6° | 119.4° |
| H111 | N11 | H112 | 106.3° | 120.0° |
| H121 | N12 | H122 | 111.5° | 119.9° |
| S21 | C22 | C23 | 124.3° | 120.0° |
| S21 | C22 | C27 | 118.6° | 120.0° |
| C23 | C22 | C27 | 117.1° | 120.0° |
| C22 | C23 | C24 | 119.2° | 120.0° |
| C22 | C23 | H23 | 119.8° | 120.0° |
| C22 | C27 | C26 | 123.4° | 120.0° |
| C22 | C27 | H27 | 118.0° | 120.0° |
| C24 | C23 | H23 | 121.0° | 120.0° |
| C23 | C24 | C25 | 123.2° | 120.0° |
| C23 | C24 | H24 | 120.0° | 120.0° |
| C25 | C24 | H24 | 116.8° | 120.0° |
| C24 | C25 | C26 | 117.5° | 120.1° |
| C24 | C25 | N34 | 125.2° | 120.0° |
| C26 | C25 | N34 | 117.3° | 120.0° |
| C25 | C26 | C27 | 119.4° | 120.0° |
| C25 | C26 | H26 | 120.5° | 120.1° |
| C25 | N34 | C33 | 114.2° | 106.7° |
| C25 | N34 | C35 | 122.2° | 106.7° |
| C27 | C26 | H26 | 120.1° | 120.0° |
| C26 | C27 | H27 | 118.5° | 120.0° |
| C33 | C32 | O37 | 103.2° | 109.8° |
| C33 | C32 | H321 | 114.6° | 109.5° |
| C33 | C32 | H322 | 114.6° | 109.4° |
| C32 | C33 | N34 | 103.9° | 109.6° |
| C32 | C33 | H331 | 114.3° | 109.4° |
| C32 | C33 | H332 | 114.3° | 109.5° |
| O37 | C32 | H321 | 114.5° | 109.4° |
| O37 | C32 | H322 | 114.6° | 109.4° |
| C32 | O37 | C36 | 105.5° | 107.2° |
| H321 | C32 | H322 | 95.9° | 109.3° |
| N34 | C33 | H331 | 114.3° | 109.5° |
| N34 | C33 | H332 | 114.3° | 109.5° |
| C33 | N34 | C35 | 119.9° | 106.7° |
| H331 | C33 | H332 | 96.2° | 109.4° |
| N34 | C35 | C36 | 114.5° | 109.5° |
| N34 | C35 | H351 | 110.4° | 109.5° |
| N34 | C35 | H352 | 110.4° | 109.4° |
| C36 | C35 | H351 | 110.3° | 109.4° |
| C36 | C35 | H352 | 110.4° | 109.5° |
| C35 | C36 | O37 | 107.9° | 109.8° |
| C35 | C36 | H361 | 112.8° | 109.4° |
| C35 | C36 | H362 | 112.8° | 109.4° |
| H351 | C35 | H352 | 99.9° | 109.5° |
| O37 | C36 | H361 | 112.8° | 109.4° |
| O37 | C36 | H362 | 112.8° | 109.5° |
| H361 | C36 | H362 | 97.6° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C7 | N12 | 175.4° | 180.0° |
| C1 | N2 | C3 | N4 | 0.5° | 0.3° |
| C1 | N2 | C3 | N11 | 177.4° | 180.0° |
| N2 | C1 | C7 | C6 | 178.0° | 180.0° |
| N2 | C1 | C7 | C8 | 5.4° | 0.1° |
| N2 | C1 | N12 | H121 | 180.0° | 44.2° |
| N2 | C1 | N12 | H122 | 54.7° | 135.8° |
| C7 | C1 | N2 | C3 | 4.2° | 0.1° |
| C1 | C7 | C8 | N4 | 3.2° | 0.2° |
| C1 | C7 | C6 | C5 | 179.5° | 179.9° |
| C1 | C7 | C6 | C8 | 176.5° | 179.9° |
| C1 | C7 | C6 | S21 | 3.0° | 0.0° |
| C1 | C7 | C8 | C9 | 178.6° | 180.0° |
| C7 | C1 | N12 | H121 | 4.3° | 135.8° |
| C7 | C1 | N12 | H122 | 129.5° | 44.2° |
| N12 | C1 | N2 | C3 | 179.8° | 180.0° |
| N12 | C1 | C7 | C6 | 2.7° | 0.1° |
| N12 | C1 | C7 | C8 | 179.2° | 179.9° |
| C1 | N12 | H121 | H122 | 125.3° | 180.0° |
| N2 | C3 | N4 | N11 | 177.3° | 179.7° |
| N2 | C3 | N4 | C8 | 1.7° | 0.6° |
| N2 | C3 | N11 | H111 | 180.0° | 0.1° |
| N2 | C3 | N11 | H112 | 54.7° | 179.7° |
| C3 | N4 | C8 | C7 | 0.1° | 0.5° |
| C3 | N4 | C8 | C9 | 175.7° | 179.7° |
| N4 | C3 | N11 | H111 | 2.9° | 179.7° |
| N4 | C3 | N11 | H112 | 122.4° | 0.5° |
| N11 | C3 | N4 | C8 | 175.6° | 179.7° |
| C3 | N11 | H111 | H112 | 125.3° | 179.8° |
| N4 | C8 | C7 | C6 | 179.9° | 179.7° |
| N4 | C8 | C7 | C9 | 175.5° | 179.8° |
| N4 | C8 | C9 | C10 | 178.8° | 179.7° |
| N4 | C8 | C9 | HC9 | 1.2° | 0.4° |
| C6 | C5 | C10 | HC5 | 180.0° | 180.0° |
| C5 | C6 | C7 | S21 | 177.5° | 179.9° |
| C5 | C6 | C7 | C8 | 3.0° | 0.0° |
| C6 | C5 | C10 | C9 | 4.4° | 0.1° |
| C6 | C5 | C10 | H10 | 175.5° | 180.0° |
| C5 | C6 | S21 | C22 | 90.9° | 5.6° |
| C10 | C5 | C6 | C7 | 3.1° | 0.0° |
| C10 | C5 | C6 | S21 | 179.2° | 180.0° |
| C5 | C10 | C9 | C8 | 5.5° | 0.0° |
| C5 | C10 | C9 | H10 | 180.0° | 180.0° |
| C5 | C10 | C9 | HC9 | 174.6° | 179.9° |
| HC5 | C5 | C6 | C7 | 176.9° | 180.0° |
| HC5 | C5 | C6 | S21 | 0.8° | 0.1° |
| HC5 | C5 | C10 | C9 | 175.6° | 180.0° |
| HC5 | C5 | C10 | H10 | 4.4° | 0.0° |
| C6 | C7 | C8 | C9 | 4.4° | 0.1° |
| C7 | C6 | S21 | C22 | 91.6° | 174.5° |
| S21 | C6 | C7 | C8 | 179.5° | 179.9° |
| C6 | S21 | C22 | C23 | 12.1° | 86.5° |
| C6 | S21 | C22 | C27 | 169.8° | 93.8° |
| C7 | C8 | C9 | C10 | 5.7° | 0.0° |
| C7 | C8 | C9 | HC9 | 174.3° | 179.9° |
| C8 | C9 | C10 | HC9 | 180.0° | 179.9° |
| C8 | C9 | C10 | H10 | 174.5° | 180.0° |
| HC9 | C9 | C10 | H10 | 5.4° | 0.1° |
| S21 | C22 | C23 | C27 | 178.1° | 179.7° |
| S21 | C22 | C23 | C24 | 179.9° | 180.0° |
| S21 | C22 | C23 | H23 | 0.2° | 0.0° |
| S21 | C22 | C27 | C26 | 176.6° | 179.7° |
| S21 | C22 | C27 | H27 | 3.4° | 0.3° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 1.9° | 0.0° |
| C22 | C23 | C24 | H24 | 178.0° | 179.9° |
| C23 | C22 | C27 | C26 | 5.2° | 0.6° |
| C23 | C22 | C27 | H27 | 174.8° | 180.0° |
| C27 | C22 | C23 | C24 | 2.0° | 0.3° |
| C27 | C22 | C23 | H23 | 177.9° | 179.7° |
| C22 | C27 | C26 | C25 | 4.3° | 0.7° |
| C22 | C27 | C26 | H27 | 180.0° | 179.4° |
| C22 | C27 | C26 | H26 | 175.7° | 179.7° |
| C23 | C24 | C25 | H24 | 179.9° | 179.9° |
| C23 | C24 | C25 | C26 | 2.8° | 0.0° |
| C23 | C24 | C25 | N34 | 176.9° | 180.0° |
| H23 | C23 | C24 | C25 | 178.1° | 179.9° |
| H23 | C23 | C24 | H24 | 1.9° | 0.0° |
| C24 | C25 | C26 | N34 | 179.7° | 180.0° |
| C24 | C25 | C26 | C27 | 0.2° | 0.4° |
| C24 | C25 | C26 | H26 | 179.8° | 180.0° |
| C24 | C25 | N34 | C33 | 106.6° | 180.0° |
| C24 | C25 | N34 | C35 | 51.7° | 66.2° |
| H24 | C24 | C25 | C26 | 177.1° | 179.9° |
| H24 | C24 | C25 | N34 | 3.2° | 0.1° |
| C25 | C26 | C27 | H26 | 180.0° | 179.6° |
| C25 | C26 | C27 | H27 | 175.6° | 180.0° |
| C26 | C25 | N34 | C33 | 73.1° | 0.0° |
| C26 | C25 | N34 | C35 | 128.6° | 113.8° |
| N34 | C25 | C26 | C27 | 179.9° | 179.6° |
| N34 | C25 | C26 | H26 | 0.1° | 0.0° |
| C25 | N34 | C33 | C32 | 159.9° | 173.1° |
| C25 | N34 | C33 | C35 | 158.8° | 113.9° |
| C25 | N34 | C33 | H331 | 34.6° | 53.1° |
| C25 | N34 | C33 | H332 | 74.9° | 66.9° |
| C25 | N34 | C35 | C36 | 173.1° | 173.1° |
| C25 | N34 | C35 | H351 | 47.9° | 66.9° |
| C25 | N34 | C35 | H352 | 61.6° | 53.1° |
| H26 | C26 | C27 | H27 | 4.4° | 0.4° |
| C33 | C32 | O37 | H321 | 125.3° | 120.1° |
| C33 | C32 | O37 | H322 | 125.2° | 120.1° |
| C33 | C32 | H321 | H322 | 120.5° | 119.9° |
| C32 | C33 | N34 | H331 | 125.2° | 120.0° |
| C32 | C33 | N34 | H332 | 125.3° | 120.1° |
| C32 | C33 | H331 | H332 | 120.3° | 119.9° |
| C32 | C33 | N34 | C35 | 41.3° | 59.2° |
| C33 | C32 | O37 | C36 | 84.4° | 63.1° |
| O37 | C32 | H321 | H322 | 120.5° | 119.8° |
| O37 | C32 | C33 | N34 | 64.9° | 62.8° |
| O37 | C32 | C33 | H331 | 169.9° | 57.2° |
| O37 | C32 | C33 | H332 | 60.3° | 177.1° |
| C32 | O37 | C36 | C35 | 68.8° | 63.1° |
| C32 | O37 | C36 | H361 | 56.6° | 176.8° |
| C32 | O37 | C36 | H362 | 165.9° | 57.0° |
| H321 | C32 | C33 | N34 | 169.9° | 177.1° |
| H321 | C32 | C33 | H331 | 44.6° | 62.9° |
| H321 | C32 | C33 | H332 | 64.9° | 57.0° |
| H321 | C32 | O37 | C36 | 150.4° | 176.8° |
| H322 | C32 | C33 | N34 | 60.3° | 57.3° |
| H322 | C32 | C33 | H331 | 64.9° | 177.3° |
| H322 | C32 | C33 | H332 | 174.4° | 62.8° |
| H322 | C32 | O37 | C36 | 40.9° | 57.0° |
| N34 | C33 | H331 | H332 | 120.2° | 120.0° |
| C33 | N34 | C35 | C36 | 29.8° | 59.2° |
| C33 | N34 | C35 | H351 | 155.0° | 179.2° |
| C33 | N34 | C35 | H352 | 95.5° | 60.8° |
| H331 | C33 | N34 | C35 | 166.5° | 60.8° |
| H332 | C33 | N34 | C35 | 84.0° | 179.3° |
| N34 | C35 | C36 | H351 | 125.3° | 120.0° |
| N34 | C35 | C36 | H352 | 125.3° | 119.9° |
| N34 | C35 | H351 | H352 | 116.2° | 119.9° |
| N34 | C35 | C36 | O37 | 40.7° | 62.9° |
| N34 | C35 | C36 | H361 | 84.6° | 177.1° |
| N34 | C35 | C36 | H362 | 166.0° | 57.3° |
| C36 | C35 | H351 | H352 | 116.2° | 120.0° |
| C35 | C36 | O37 | H361 | 125.3° | 120.1° |
| C35 | C36 | O37 | H362 | 125.3° | 120.2° |
| C35 | C36 | H361 | H362 | 118.7° | 119.8° |
| H351 | C35 | C36 | O37 | 165.9° | 177.1° |
| H351 | C35 | C36 | H361 | 40.6° | 57.0° |
| H351 | C35 | C36 | H362 | 68.7° | 62.7° |
| H352 | C35 | C36 | O37 | 84.6° | 57.1° |
| H352 | C35 | C36 | H361 | 150.1° | 63.0° |
| H352 | C35 | C36 | H362 | 40.7° | 177.2° |
| O37 | C36 | H361 | H362 | 118.7° | 119.9° |
