PQZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | sing | 1.53Å | 1.48Å | |
| C8 | C6 | sing | 1.53Å | 1.49Å | |
| C7 | C6 | sing | 1.53Å | 1.47Å | |
| C6 | C5 | sing | 1.53Å | 1.50Å | |
| C9 | C4 | sing | 1.51Å | 1.49Å | |
| O | C10 | doub | 1.22Å | 1.22Å | |
| C4 | N | sing | 1.35Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | N | sing | 1.46Å | 1.46Å | |
| C10 | C3 | sing | 1.47Å | 1.49Å | |
| C10 | O1 | sing | 1.35Å | 1.31Å | |
| N | C1 | sing | 1.36Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.47Å | 1.43Å | Aromatic |
| C1 | C2 | doub | 1.34Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.49Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| O1 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C6 | 59.3° | 60.0° |
| C8 | C7 | C6 | 60.6° | 60.0° |
| C8 | C7 | H5 | 119.9° | 117.5° |
| C8 | C7 | H6 | 119.9° | 117.5° |
| C7 | C8 | H7 | 120.1° | 117.5° |
| C7 | C8 | H8 | 120.1° | 117.5° |
| C8 | C6 | C7 | 60.1° | 60.0° |
| C8 | C6 | C5 | 118.3° | 117.5° |
| C8 | C6 | H4 | 116.5° | 117.5° |
| C6 | C8 | H7 | 120.1° | 117.5° |
| C6 | C8 | H8 | 120.1° | 117.5° |
| C7 | C6 | C5 | 117.0° | 117.5° |
| C7 | C6 | H4 | 116.8° | 117.4° |
| C6 | C7 | H5 | 119.9° | 117.5° |
| C6 | C7 | H6 | 119.9° | 117.5° |
| C6 | C5 | N | 112.1° | 109.5° |
| C6 | C5 | H2 | 108.8° | 109.4° |
| C6 | C5 | H3 | 108.8° | 109.5° |
| C5 | C6 | H4 | 116.3° | 115.6° |
| C9 | C4 | N | 122.0° | 125.9° |
| C9 | C4 | C3 | 130.9° | 125.9° |
| C4 | C9 | H9 | 109.5° | 109.5° |
| C4 | C9 | H10 | 109.4° | 109.5° |
| C4 | C9 | H11 | 109.5° | 109.5° |
| O | C10 | C3 | 122.3° | 120.0° |
| O | C10 | O1 | 122.2° | 120.0° |
| N | C4 | C3 | 107.1° | 108.2° |
| C4 | N | C5 | 124.5° | 124.8° |
| C4 | N | C1 | 110.4° | 110.3° |
| C4 | C3 | C10 | 127.6° | 127.0° |
| C4 | C3 | C2 | 107.5° | 106.0° |
| C5 | N | C1 | 125.1° | 124.8° |
| N | C5 | H2 | 108.8° | 109.4° |
| N | C5 | H3 | 108.8° | 109.5° |
| C3 | C10 | O1 | 115.5° | 120.0° |
| C10 | C3 | C2 | 124.9° | 127.0° |
| C10 | O1 | H15 | 109.5° | 117.0° |
| N | C1 | C2 | 107.3° | 109.1° |
| N | C1 | C | 122.2° | 125.4° |
| C3 | C2 | C1 | 107.8° | 106.3° |
| C3 | C2 | H1 | 126.1° | 126.9° |
| C2 | C1 | C | 130.5° | 125.5° |
| C1 | C2 | H1 | 126.1° | 126.8° |
| C1 | C | H12 | 109.5° | 109.4° |
| C1 | C | H13 | 109.4° | 109.5° |
| C1 | C | H14 | 109.5° | 109.4° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H5 | C7 | H6 | 109.5° | 115.6° |
| H7 | C8 | H8 | 109.5° | 115.5° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H9 | C9 | H11 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.4° |
| H12 | C | H13 | 109.5° | 109.5° |
| H12 | C | H14 | 109.4° | 109.5° |
| H13 | C | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C6 | H7 | 109.3° | 107.5° |
| C7 | C8 | C6 | H8 | 109.3° | 107.5° |
| C8 | C7 | C6 | H5 | 109.6° | 107.5° |
| C8 | C7 | C6 | H6 | 109.6° | 107.5° |
| C7 | C8 | C6 | C5 | 106.6° | 107.5° |
| C7 | C8 | C6 | H4 | 107.2° | 107.5° |
| C8 | C7 | H5 | H6 | 144.4° | 145.7° |
| C7 | C8 | H7 | H8 | 145.1° | 145.6° |
| C8 | C6 | C5 | H4 | 146.3° | 145.7° |
| C8 | C6 | C5 | N | 98.5° | 116.2° |
| C8 | C6 | C5 | H2 | 21.9° | 3.7° |
| C8 | C6 | C5 | H3 | 141.1° | 123.7° |
| C6 | C8 | H7 | H8 | 145.1° | 145.7° |
| C7 | C6 | C5 | H4 | 144.9° | 145.6° |
| C7 | C6 | C5 | N | 167.4° | 175.1° |
| C7 | C6 | C5 | H2 | 47.0° | 65.0° |
| C7 | C6 | C5 | H3 | 72.2° | 55.0° |
| C6 | C7 | H5 | H6 | 144.5° | 145.7° |
| C6 | C5 | N | C4 | 91.2° | 90.0° |
| C6 | C5 | N | H2 | 120.4° | 120.0° |
| C6 | C5 | N | H3 | 120.4° | 120.0° |
| C6 | C5 | N | C1 | 90.2° | 90.4° |
| C6 | C5 | H2 | H3 | 118.8° | 120.0° |
| C5 | C6 | C7 | H5 | 0.9° | 145.0° |
| C5 | C6 | C7 | H6 | 141.6° | 0.0° |
| C5 | C6 | C8 | H7 | 144.1° | 0.0° |
| C5 | C6 | C8 | H8 | 2.7° | 145.0° |
| C9 | C4 | N | C3 | 179.7° | 179.6° |
| C9 | C4 | N | C5 | 1.7° | 0.4° |
| C9 | C4 | C3 | C10 | 1.8° | 0.1° |
| C9 | C4 | N | C1 | 179.6° | 180.0° |
| C9 | C4 | C3 | C2 | 179.5° | 179.8° |
| C4 | C9 | H9 | H10 | 120.0° | 120.0° |
| C4 | C9 | H9 | H11 | 120.0° | 120.0° |
| C4 | C9 | H10 | H11 | 120.0° | 120.0° |
| O | C10 | C3 | C4 | 3.6° | 0.1° |
| O | C10 | C3 | O1 | 177.7° | 179.9° |
| O | C10 | C3 | C2 | 174.9° | 180.0° |
| O | C10 | O1 | H15 | 0.0° | 0.0° |
| C4 | N | C5 | C1 | 178.6° | 179.6° |
| N | C4 | C3 | C10 | 177.9° | 179.7° |
| N | C4 | C3 | C2 | 0.8° | 0.2° |
| C4 | N | C1 | C2 | 0.3° | 0.4° |
| C4 | N | C1 | C | 179.7° | 179.9° |
| C4 | N | C5 | H2 | 29.1° | 30.0° |
| C4 | N | C5 | H3 | 148.4° | 150.0° |
| N | C4 | C9 | H9 | 89.9° | 90.0° |
| N | C4 | C9 | H10 | 150.1° | 150.0° |
| N | C4 | C9 | H11 | 30.2° | 30.0° |
| C3 | C4 | N | C5 | 178.1° | 180.0° |
| C4 | C3 | C10 | C2 | 178.5° | 179.9° |
| C4 | C3 | C10 | O1 | 178.7° | 180.0° |
| C3 | C4 | N | C1 | 0.7° | 0.3° |
| C4 | C3 | C2 | C1 | 0.7° | 0.0° |
| C4 | C3 | C2 | H1 | 179.3° | 180.0° |
| C3 | C4 | C9 | H9 | 89.8° | 90.4° |
| C3 | C4 | C9 | H10 | 30.2° | 29.6° |
| C3 | C4 | C9 | H11 | 150.2° | 149.6° |
| C5 | N | C1 | C2 | 178.5° | 180.0° |
| C5 | N | C1 | C | 0.9° | 0.2° |
| N | C5 | H2 | H3 | 118.8° | 120.0° |
| N | C5 | C6 | H4 | 47.8° | 29.5° |
| C10 | C3 | C2 | C1 | 178.1° | 179.9° |
| C10 | C3 | C2 | H1 | 1.9° | 0.1° |
| C3 | C10 | O1 | H15 | 177.7° | 180.0° |
| O1 | C10 | C3 | C2 | 2.8° | 0.1° |
| N | C1 | C2 | C3 | 0.2° | 0.2° |
| N | C1 | C2 | C | 179.3° | 179.8° |
| N | C1 | C2 | H1 | 179.7° | 179.8° |
| C1 | N | C5 | H2 | 149.4° | 149.6° |
| C1 | N | C5 | H3 | 30.2° | 29.6° |
| N | C1 | C | H12 | 90.3° | 90.2° |
| N | C1 | C | H13 | 149.7° | 29.7° |
| N | C1 | C | H14 | 29.7° | 149.8° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 179.1° | 180.0° |
| C2 | C1 | C | H12 | 90.5° | 90.0° |
| C2 | C1 | C | H13 | 29.6° | 150.0° |
| C2 | C1 | C | H14 | 149.6° | 29.9° |
| C | C1 | C2 | H1 | 0.9° | 0.0° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H14 | 120.0° | 120.0° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| H2 | C5 | C6 | H4 | 168.1° | 149.4° |
| H3 | C5 | C6 | H4 | 72.6° | 90.6° |
| H4 | C6 | C7 | H5 | 143.8° | 0.0° |
| H4 | C6 | C7 | H6 | 3.0° | 145.0° |
| H4 | C6 | C8 | H7 | 2.1° | 145.0° |
| H4 | C6 | C8 | H8 | 143.6° | 0.0° |
| H5 | C7 | C8 | H7 | 141.1° | 145.0° |
| H5 | C7 | C8 | H8 | 0.3° | 0.0° |
| H6 | C7 | C8 | H7 | 0.4° | 0.0° |
| H6 | C7 | C8 | H8 | 141.1° | 145.0° |
| H9 | C9 | H10 | H11 | 120.0° | 120.0° |
| H12 | C | H13 | H14 | 120.0° | 120.0° |
