PQK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.49Å | |
| C2 | C1 | doub | 1.34Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.47Å | 1.44Å | Aromatic |
| C1 | N | sing | 1.36Å | 1.39Å | Aromatic |
| O1 | C9 | doub | 1.22Å | 1.30Å | |
| C6 | C5 | sing | 1.53Å | 1.50Å | |
| C6 | C7 | sing | 1.53Å | 1.49Å | |
| C3 | C9 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | O | sing | 1.35Å | 1.23Å | |
| N | C4 | sing | 1.35Å | 1.39Å | Aromatic |
| N | C5 | sing | 1.46Å | 1.45Å | |
| C4 | C8 | sing | 1.51Å | 1.49Å | |
| C5 | C7 | sing | 1.53Å | 1.49Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| O | H4 | sing | 0.97Å | 0.95Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 130.4° | 125.4° |
| C | C1 | N | 122.4° | 125.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.4° | 109.5° |
| C1 | C | H3 | 109.4° | 109.5° |
| C1 | C2 | C3 | 107.8° | 106.4° |
| C2 | C1 | N | 107.2° | 109.1° |
| C1 | C2 | H5 | 126.1° | 126.8° |
| C2 | C3 | C9 | 127.5° | 127.0° |
| C2 | C3 | C4 | 107.5° | 105.9° |
| C3 | C2 | H5 | 126.1° | 126.9° |
| C1 | N | C4 | 110.1° | 110.4° |
| C1 | N | C5 | 121.7° | 124.8° |
| O1 | C9 | C3 | 115.9° | 119.9° |
| O1 | C9 | O | 123.4° | 120.0° |
| C5 | C6 | C7 | 59.7° | 60.0° |
| C6 | C5 | N | 118.0° | 117.5° |
| C6 | C5 | C7 | 59.7° | 60.0° |
| C5 | C6 | H8 | 120.0° | 117.4° |
| C5 | C6 | H9 | 120.1° | 117.5° |
| C6 | C5 | H10 | 115.8° | 117.5° |
| C6 | C7 | C5 | 60.6° | 60.0° |
| C6 | C7 | H6 | 119.9° | 117.5° |
| C6 | C7 | H7 | 119.9° | 117.5° |
| C7 | C6 | H8 | 120.1° | 117.5° |
| C7 | C6 | H9 | 120.0° | 117.5° |
| C9 | C3 | C4 | 125.0° | 127.1° |
| C3 | C9 | O | 120.6° | 120.0° |
| C3 | C4 | N | 107.4° | 108.2° |
| C3 | C4 | C8 | 128.4° | 125.9° |
| C9 | O | H4 | 109.5° | 117.0° |
| C4 | N | C5 | 128.1° | 124.8° |
| N | C4 | C8 | 124.2° | 125.9° |
| N | C5 | C7 | 118.5° | 117.5° |
| N | C5 | H10 | 116.7° | 115.5° |
| C4 | C8 | H11 | 109.5° | 109.5° |
| C4 | C8 | H12 | 109.5° | 109.5° |
| C4 | C8 | H13 | 109.5° | 109.5° |
| C5 | C7 | H6 | 119.9° | 117.5° |
| C5 | C7 | H7 | 119.9° | 117.5° |
| C7 | C5 | H10 | 116.0° | 117.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.4° |
| H2 | C | H3 | 109.5° | 109.4° |
| H6 | C7 | H7 | 109.5° | 115.6° |
| H8 | C6 | H9 | 109.5° | 115.6° |
| H11 | C8 | H12 | 109.5° | 109.4° |
| H11 | C8 | H13 | 109.4° | 109.4° |
| H12 | C8 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | N | 177.2° | 180.0° |
| C | C1 | C2 | C3 | 174.9° | 180.0° |
| C | C1 | N | C4 | 175.1° | 180.0° |
| C | C1 | N | C5 | 8.9° | 0.2° |
| C1 | C | H1 | H2 | 120.0° | 120.1° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C | C1 | C2 | H5 | 5.1° | 0.0° |
| C1 | C2 | C3 | H5 | 180.0° | 180.0° |
| C1 | C2 | C3 | C9 | 178.6° | 180.0° |
| C1 | C2 | C3 | C4 | 1.4° | 0.0° |
| C2 | C1 | N | C4 | 2.3° | 0.0° |
| C2 | C1 | N | C5 | 173.6° | 179.8° |
| C2 | C1 | C | H1 | 88.2° | 95.2° |
| C2 | C1 | C | H2 | 151.8° | 24.9° |
| C2 | C1 | C | H3 | 31.8° | 144.9° |
| C3 | C2 | C1 | N | 2.2° | 0.0° |
| C2 | C3 | C9 | O1 | 4.9° | 180.0° |
| C2 | C3 | C9 | C4 | 180.0° | 180.0° |
| C2 | C3 | C9 | O | 172.9° | 0.0° |
| C2 | C3 | C4 | N | 0.0° | 0.0° |
| C2 | C3 | C4 | C8 | 178.6° | 179.8° |
| C1 | N | C5 | C6 | 84.8° | 116.4° |
| C1 | N | C4 | C3 | 1.4° | 0.0° |
| C1 | N | C4 | C5 | 175.6° | 179.8° |
| C1 | N | C4 | C8 | 177.3° | 179.8° |
| C1 | N | C5 | C7 | 153.5° | 47.8° |
| N | C1 | C | H1 | 88.6° | 84.9° |
| N | C1 | C | H2 | 31.4° | 155.1° |
| N | C1 | C | H3 | 151.4° | 35.1° |
| N | C1 | C2 | H5 | 177.7° | 180.0° |
| C1 | N | C5 | H10 | 60.2° | 97.9° |
| O1 | C9 | C3 | O | 177.8° | 180.0° |
| O1 | C9 | C3 | C4 | 175.1° | 0.0° |
| O1 | C9 | O | H4 | 0.0° | 0.0° |
| C5 | C6 | C7 | H8 | 109.4° | 107.4° |
| C5 | C6 | C7 | H9 | 109.4° | 107.5° |
| C6 | C5 | N | C4 | 100.1° | 63.9° |
| C6 | C5 | N | C7 | 68.8° | 68.6° |
| C6 | C5 | N | H10 | 145.0° | 145.7° |
| C6 | C5 | C7 | H10 | 106.0° | 107.5° |
| C5 | C6 | C7 | H6 | 109.6° | 107.5° |
| C5 | C6 | C7 | H7 | 109.6° | 107.5° |
| C5 | C6 | H8 | H9 | 144.9° | 145.7° |
| C6 | C7 | H6 | H7 | 144.4° | 145.7° |
| C7 | C6 | H8 | H9 | 144.9° | 145.7° |
| C9 | C3 | C4 | N | 180.0° | 180.0° |
| C9 | C3 | C4 | C8 | 1.4° | 0.2° |
| C3 | C9 | O | H4 | 177.6° | 180.0° |
| C9 | C3 | C2 | H5 | 1.4° | 0.0° |
| C4 | C3 | C9 | O | 7.2° | 180.0° |
| C3 | C4 | N | C8 | 178.7° | 179.8° |
| C3 | C4 | N | C5 | 174.2° | 179.8° |
| C4 | C3 | C2 | H5 | 178.6° | 180.0° |
| C3 | C4 | C8 | H11 | 90.8° | 89.7° |
| C3 | C4 | C8 | H12 | 149.2° | 30.2° |
| C3 | C4 | C8 | H13 | 29.2° | 150.3° |
| C4 | N | C5 | C7 | 31.3° | 132.5° |
| C4 | N | C5 | H10 | 115.0° | 81.8° |
| N | C4 | C8 | H11 | 90.7° | 90.0° |
| N | C4 | C8 | H12 | 29.3° | 150.0° |
| N | C4 | C8 | H13 | 149.3° | 30.0° |
| C5 | N | C4 | C8 | 7.1° | 0.0° |
| N | C5 | C7 | H10 | 146.5° | 145.0° |
| N | C5 | C7 | H6 | 142.9° | 145.0° |
| N | C5 | C7 | H7 | 2.1° | 0.0° |
| N | C5 | C6 | H8 | 142.2° | 0.0° |
| N | C5 | C6 | H9 | 1.0° | 145.0° |
| C4 | C8 | H11 | H12 | 120.0° | 120.0° |
| C4 | C8 | H11 | H13 | 120.0° | 120.0° |
| C4 | C8 | H12 | H13 | 120.0° | 120.1° |
| C5 | C7 | H6 | H7 | 144.4° | 145.7° |
| H1 | C | H2 | H3 | 120.0° | 119.9° |
| H6 | C7 | C6 | H8 | 0.3° | 145.1° |
| H6 | C7 | C6 | H9 | 141.0° | 0.0° |
| H6 | C7 | C5 | H10 | 3.6° | 0.0° |
| H7 | C7 | C6 | H8 | 141.0° | 0.0° |
| H7 | C7 | C6 | H9 | 0.2° | 145.0° |
| H7 | C7 | C5 | H10 | 144.3° | 145.0° |
| H8 | C6 | C5 | H10 | 3.0° | 145.0° |
| H9 | C6 | C5 | H10 | 144.3° | 0.0° |
| H11 | C8 | H12 | H13 | 120.0° | 119.9° |
