PQT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| O | C10 | doub | 1.21Å | 1.22Å | |
| O1 | C10 | sing | 1.34Å | 1.31Å | |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | N | sing | 1.40Å | 1.42Å | |
| C10 | C7 | sing | 1.51Å | 1.51Å | |
| C3 | CL | sing | 1.74Å | 1.73Å | |
| C8 | C7 | sing | 1.55Å | 1.54Å | |
| C8 | C9 | sing | 1.54Å | 1.52Å | |
| N | C6 | sing | 1.48Å | 1.46Å | |
| N | C9 | sing | 1.48Å | 1.47Å | |
| C6 | C7 | sing | 1.55Å | 1.53Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å | |
| C | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C | C1 | 120.4° | 120.1° |
| C | C5 | C4 | 120.3° | 120.1° |
| C | C5 | H3 | 119.9° | 119.9° |
| C5 | C | H11 | 119.8° | 119.9° |
| C | C1 | C2 | 120.1° | 119.9° |
| C | C1 | H1 | 119.9° | 120.1° |
| C1 | C | H11 | 119.8° | 119.9° |
| C5 | C4 | C3 | 119.7° | 120.1° |
| C5 | C4 | H2 | 120.1° | 120.0° |
| C4 | C5 | H3 | 119.9° | 119.9° |
| C1 | C2 | C3 | 119.1° | 119.8° |
| C1 | C2 | N | 119.8° | 120.1° |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C4 | C3 | C2 | 120.4° | 119.9° |
| C4 | C3 | CL | 118.3° | 120.1° |
| C3 | C4 | H2 | 120.1° | 120.0° |
| O | C10 | O1 | 124.0° | 120.0° |
| O | C10 | C7 | 122.6° | 120.0° |
| O1 | C10 | C7 | 113.4° | 120.0° |
| C10 | O1 | H10 | 109.5° | 117.0° |
| C3 | C2 | N | 121.0° | 120.1° |
| C2 | C3 | CL | 121.2° | 120.0° |
| C2 | N | C6 | 121.1° | 111.1° |
| C2 | N | C9 | 123.7° | 111.0° |
| C10 | C7 | C8 | 110.9° | 110.7° |
| C10 | C7 | C6 | 114.5° | 110.7° |
| C10 | C7 | H12 | 109.8° | 110.7° |
| C7 | C8 | C9 | 105.8° | 105.1° |
| C8 | C7 | C6 | 102.4° | 102.9° |
| C7 | C8 | H6 | 110.4° | 110.3° |
| C7 | C8 | H7 | 110.4° | 110.3° |
| C8 | C7 | H12 | 109.4° | 110.7° |
| C8 | C9 | N | 103.5° | 107.1° |
| C9 | C8 | H6 | 110.4° | 110.3° |
| C9 | C8 | H7 | 110.4° | 110.3° |
| C8 | C9 | H8 | 110.9° | 109.9° |
| C8 | C9 | H9 | 111.0° | 109.9° |
| C6 | N | C9 | 108.8° | 105.8° |
| N | C6 | C7 | 108.6° | 103.2° |
| N | C6 | H4 | 109.7° | 110.7° |
| N | C6 | H5 | 109.7° | 110.8° |
| N | C9 | H8 | 110.9° | 109.9° |
| N | C9 | H9 | 110.9° | 110.1° |
| C7 | C6 | H4 | 109.7° | 110.7° |
| C7 | C6 | H5 | 109.7° | 110.7° |
| C6 | C7 | H12 | 109.5° | 110.8° |
| H4 | C6 | H5 | 109.5° | 110.5° |
| H6 | C8 | H7 | 109.4° | 110.4° |
| H8 | C9 | H9 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C | C1 | H11 | 180.0° | 179.6° |
| C | C5 | C4 | H3 | 180.0° | 179.7° |
| C5 | C | C1 | C2 | 0.6° | 0.4° |
| C | C5 | C4 | C3 | 0.2° | 0.3° |
| C5 | C | C1 | H1 | 179.4° | 179.7° |
| C | C5 | C4 | H2 | 179.8° | 179.8° |
| C1 | C | C5 | C4 | 0.7° | 0.5° |
| C | C1 | C2 | H1 | 180.0° | 179.8° |
| C | C1 | C2 | C3 | 0.4° | 0.1° |
| C | C1 | C2 | N | 179.5° | 179.8° |
| C1 | C | C5 | H3 | 179.3° | 179.8° |
| C5 | C4 | C3 | H2 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 1.2° | 0.0° |
| C5 | C4 | C3 | CL | 176.3° | 179.9° |
| C4 | C5 | C | H11 | 179.3° | 179.9° |
| C1 | C2 | C3 | C4 | 1.3° | 0.1° |
| C1 | C2 | C3 | N | 179.1° | 179.9° |
| C1 | C2 | C3 | CL | 176.1° | 180.0° |
| C1 | C2 | N | C6 | 19.0° | 59.9° |
| C1 | C2 | N | C9 | 129.9° | 57.5° |
| C2 | C1 | C | H11 | 179.4° | 180.0° |
| C4 | C3 | C2 | CL | 177.4° | 179.9° |
| C4 | C3 | C2 | N | 179.6° | 180.0° |
| C3 | C4 | C5 | H3 | 179.8° | 180.0° |
| O | C10 | O1 | C7 | 180.0° | 179.9° |
| O | C10 | C7 | C8 | 28.4° | 113.5° |
| O | C10 | C7 | C6 | 143.7° | 0.0° |
| O | C10 | O1 | H10 | 0.0° | 0.1° |
| O | C10 | C7 | H12 | 92.7° | 123.3° |
| O1 | C10 | C7 | C8 | 151.7° | 66.4° |
| O1 | C10 | C7 | C6 | 36.4° | 180.0° |
| O1 | C10 | C7 | H12 | 87.3° | 56.8° |
| C3 | C2 | N | C6 | 160.1° | 120.0° |
| C3 | C2 | N | C9 | 51.0° | 122.6° |
| C3 | C2 | C1 | H1 | 179.6° | 180.0° |
| C2 | C3 | C4 | H2 | 178.8° | 179.9° |
| N | C2 | C3 | CL | 3.0° | 0.1° |
| C2 | N | C9 | C8 | 124.5° | 145.9° |
| C2 | N | C6 | C9 | 153.0° | 120.5° |
| C2 | N | C6 | C7 | 142.0° | 159.7° |
| N | C2 | C1 | H1 | 0.5° | 0.1° |
| C2 | N | C6 | H4 | 22.1° | 41.3° |
| C2 | N | C6 | H5 | 98.1° | 81.7° |
| C2 | N | C9 | H8 | 5.5° | 26.5° |
| C2 | N | C9 | H9 | 116.4° | 94.6° |
| C10 | C7 | C8 | C6 | 122.6° | 118.3° |
| C10 | C7 | C8 | H12 | 121.3° | 123.2° |
| C10 | C7 | C8 | C9 | 149.4° | 140.3° |
| C10 | C7 | C6 | N | 130.3° | 155.8° |
| C10 | C7 | C6 | H12 | 123.8° | 123.2° |
| C10 | C7 | C6 | H4 | 10.4° | 37.3° |
| C10 | C7 | C6 | H5 | 109.9° | 85.6° |
| C10 | C7 | C8 | H6 | 30.0° | 100.8° |
| C10 | C7 | C8 | H7 | 91.2° | 21.5° |
| C7 | C10 | O1 | H10 | 179.9° | 180.0° |
| CL | C3 | C4 | H2 | 3.7° | 0.0° |
| C7 | C8 | C9 | H6 | 119.4° | 118.9° |
| C7 | C8 | C9 | H7 | 119.4° | 118.9° |
| C8 | C7 | C6 | N | 10.1° | 37.4° |
| C7 | C8 | C9 | N | 33.8° | 1.2° |
| C8 | C7 | C6 | H12 | 116.0° | 118.4° |
| C8 | C7 | C6 | H4 | 109.8° | 81.0° |
| C8 | C7 | C6 | H5 | 130.0° | 156.1° |
| C7 | C8 | H6 | H7 | 121.7° | 122.2° |
| C7 | C8 | C9 | H8 | 152.8° | 118.2° |
| C7 | C8 | C9 | H9 | 85.3° | 120.8° |
| C8 | C9 | N | C6 | 27.6° | 25.3° |
| C8 | C9 | N | H8 | 119.0° | 119.4° |
| C8 | C9 | N | H9 | 119.1° | 119.5° |
| C9 | C8 | C7 | C6 | 26.7° | 22.0° |
| C9 | C8 | H6 | H7 | 121.7° | 122.1° |
| C8 | C9 | H8 | H9 | 122.8° | 121.0° |
| C9 | C8 | C7 | H12 | 89.3° | 96.4° |
| N | C6 | C7 | H4 | 119.9° | 118.4° |
| N | C6 | C7 | H5 | 119.8° | 118.7° |
| N | C6 | H4 | H5 | 120.4° | 123.2° |
| C6 | N | C9 | H8 | 146.6° | 94.1° |
| C6 | N | C9 | H9 | 91.5° | 144.8° |
| N | C6 | C7 | H12 | 105.9° | 81.0° |
| C9 | N | C6 | C7 | 11.0° | 39.2° |
| C9 | N | C6 | H4 | 130.9° | 79.3° |
| C9 | N | C6 | H5 | 108.9° | 157.7° |
| N | C9 | C8 | H6 | 85.6° | 117.7° |
| N | C9 | C8 | H7 | 153.2° | 120.1° |
| N | C9 | H8 | H9 | 122.8° | 121.3° |
| C7 | C6 | H4 | H5 | 120.4° | 123.0° |
| C6 | C7 | C8 | H6 | 92.7° | 140.9° |
| C6 | C7 | C8 | H7 | 146.2° | 96.9° |
| H1 | C1 | C | H11 | 0.6° | 0.2° |
| H2 | C4 | C5 | H3 | 0.2° | 0.1° |
| H3 | C5 | C | H11 | 0.7° | 0.2° |
| H4 | C6 | C7 | H12 | 134.2° | 160.6° |
| H5 | C6 | C7 | H12 | 13.9° | 37.7° |
| H6 | C8 | C9 | H8 | 33.4° | 122.9° |
| H6 | C8 | C9 | H9 | 155.3° | 1.9° |
| H6 | C8 | C7 | H12 | 151.2° | 22.4° |
| H7 | C8 | C9 | H8 | 87.8° | 0.7° |
| H7 | C8 | C9 | H9 | 34.2° | 120.3° |
| H7 | C8 | C7 | H12 | 30.1° | 144.7° |
