PQ5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C | doub | 1.22Å | 1.22Å | |
| C | O | sing | 1.35Å | 1.30Å | |
| C | C1 | sing | 1.47Å | 1.49Å | |
| C2 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.36Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | O1 | sing | 1.36Å | 1.37Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C13 | sing | 1.48Å | 1.49Å | |
| C14 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| O1 | C7 | sing | 1.43Å | 1.43Å | |
| C13 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.48Å | |
| C12 | N3 | sing | 1.37Å | 1.36Å | Aromatic |
| C12 | N1 | sing | 1.34Å | 1.34Å | Aromatic |
| N3 | C15 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | O2 | sing | 1.44Å | 1.42Å | |
| N1 | C11 | doub | 1.32Å | 1.34Å | Aromatic |
| C15 | C16 | doub | 1.35Å | 1.35Å | Aromatic |
| O2 | C9 | sing | 1.43Å | 1.42Å | |
| C11 | C16 | sing | 1.41Å | 1.42Å | Aromatic |
| C11 | N | sing | 1.40Å | 1.36Å | |
| C9 | C10 | sing | 1.53Å | 1.50Å | |
| C10 | N | sing | 1.48Å | 1.45Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| O | H13 | sing | 0.97Å | 0.95Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C | O | 121.9° | 120.0° |
| O3 | C | C1 | 120.2° | 120.0° |
| O | C | C1 | 117.3° | 120.0° |
| C | O | H13 | 109.5° | 117.0° |
| C | C1 | C2 | 117.5° | 120.1° |
| C | C1 | C6 | 124.6° | 120.1° |
| C1 | C2 | C3 | 121.0° | 120.2° |
| C2 | C1 | C6 | 117.7° | 119.9° |
| C1 | C2 | H4 | 119.5° | 119.9° |
| C2 | C3 | C4 | 120.7° | 120.3° |
| C2 | C3 | H2 | 119.6° | 119.9° |
| C3 | C2 | H4 | 119.5° | 119.9° |
| C1 | C6 | O1 | 116.0° | 120.0° |
| C1 | C6 | C5 | 121.6° | 119.7° |
| C3 | C4 | C5 | 119.1° | 120.1° |
| C3 | C4 | C13 | 120.4° | 119.6° |
| C4 | C3 | H2 | 119.6° | 119.9° |
| O1 | C6 | C5 | 122.2° | 120.3° |
| C6 | O1 | C7 | 118.3° | 117.3° |
| C6 | C5 | C4 | 119.9° | 119.9° |
| C6 | C5 | H3 | 120.0° | 120.1° |
| C5 | C4 | C13 | 120.4° | 120.4° |
| C4 | C5 | H3 | 120.1° | 120.0° |
| C4 | C13 | C14 | 128.0° | 125.9° |
| C4 | C13 | C12 | 128.1° | 127.2° |
| C13 | C14 | N2 | 113.4° | 108.8° |
| C14 | C13 | C12 | 103.8° | 107.0° |
| C13 | C14 | H16 | 123.3° | 125.6° |
| C14 | N2 | N3 | 104.2° | 109.3° |
| N2 | C14 | H16 | 123.3° | 125.6° |
| O1 | C7 | C8 | 108.2° | 109.5° |
| O1 | C7 | H11 | 109.8° | 109.7° |
| O1 | C7 | H12 | 109.8° | 109.2° |
| C13 | C12 | N3 | 106.2° | 106.8° |
| C13 | C12 | N1 | 130.9° | 132.8° |
| N2 | N3 | C12 | 112.3° | 108.0° |
| N2 | N3 | C15 | 126.5° | 131.9° |
| C7 | C8 | O2 | 108.6° | 108.7° |
| C7 | C8 | H5 | 109.7° | 110.3° |
| C7 | C8 | H6 | 109.7° | 109.4° |
| C8 | C7 | H11 | 109.8° | 109.5° |
| C8 | C7 | H12 | 109.8° | 109.5° |
| N3 | C12 | N1 | 122.8° | 120.4° |
| C12 | N3 | C15 | 121.1° | 120.1° |
| C12 | N1 | C11 | 115.8° | 120.6° |
| N3 | C15 | C16 | 118.7° | 119.1° |
| N3 | C15 | H1 | 120.7° | 120.5° |
| C8 | O2 | C9 | 114.0° | 113.5° |
| O2 | C8 | H5 | 109.7° | 109.5° |
| O2 | C8 | H6 | 109.7° | 109.5° |
| N1 | C11 | C16 | 124.0° | 120.5° |
| N1 | C11 | N | 114.8° | 119.9° |
| C15 | C16 | C11 | 117.5° | 119.1° |
| C16 | C15 | H1 | 120.7° | 120.4° |
| C15 | C16 | H15 | 121.3° | 120.4° |
| O2 | C9 | C10 | 108.2° | 109.3° |
| O2 | C9 | H7 | 109.8° | 109.5° |
| O2 | C9 | H8 | 109.8° | 109.6° |
| C16 | C11 | N | 121.2° | 119.7° |
| C11 | C16 | H15 | 121.3° | 120.5° |
| C11 | N | C10 | 124.2° | 114.2° |
| C11 | N | H14 | 105.7° | 122.8° |
| C9 | C10 | N | 112.0° | 108.8° |
| C10 | C9 | H7 | 109.8° | 109.5° |
| C10 | C9 | H8 | 109.8° | 109.5° |
| C9 | C10 | H9 | 108.8° | 109.6° |
| C9 | C10 | H10 | 108.8° | 109.6° |
| N | C10 | H9 | 108.8° | 109.6° |
| N | C10 | H10 | 108.8° | 109.6° |
| C10 | N | H14 | 105.7° | 123.0° |
| H5 | C8 | H6 | 109.5° | 109.4° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.7° |
| H11 | C7 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C | O | C1 | 171.3° | 180.0° |
| O3 | C | C1 | C2 | 26.9° | 180.0° |
| O3 | C | C1 | C6 | 157.6° | 0.0° |
| O3 | C | O | H13 | 0.0° | 0.0° |
| O | C | C1 | C2 | 161.7° | 0.0° |
| O | C | C1 | C6 | 13.8° | 180.0° |
| C | C1 | C2 | C6 | 175.8° | 180.0° |
| C | C1 | C2 | C3 | 176.6° | 179.8° |
| C | C1 | C6 | O1 | 10.5° | 1.1° |
| C | C1 | C6 | C5 | 175.4° | 179.4° |
| C | C1 | C2 | H4 | 3.4° | 0.2° |
| C1 | C | O | H13 | 171.3° | 180.0° |
| C1 | C2 | C3 | H4 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.3° |
| C2 | C1 | C6 | O1 | 174.0° | 178.9° |
| C2 | C1 | C6 | C5 | 0.1° | 0.7° |
| C1 | C2 | C3 | H2 | 179.8° | 179.7° |
| C3 | C2 | C1 | C6 | 0.8° | 0.1° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.4° | 0.2° |
| C2 | C3 | C4 | C13 | 175.0° | 179.9° |
| C1 | C6 | O1 | C5 | 174.1° | 179.6° |
| C1 | C6 | C5 | C4 | 1.7° | 1.2° |
| C1 | C6 | O1 | C7 | 147.0° | 135.0° |
| C1 | C6 | C5 | H3 | 178.3° | 178.9° |
| C6 | C1 | C2 | H4 | 179.2° | 179.9° |
| C3 | C4 | C5 | C6 | 2.3° | 1.0° |
| C3 | C4 | C5 | C13 | 176.4° | 179.7° |
| C3 | C4 | C13 | C14 | 1.2° | 13.8° |
| C3 | C4 | C13 | C12 | 177.0° | 166.7° |
| C3 | C4 | C5 | H3 | 177.7° | 179.1° |
| C4 | C3 | C2 | H4 | 179.8° | 179.7° |
| O1 | C6 | C5 | C4 | 172.1° | 178.3° |
| C6 | O1 | C7 | C8 | 100.8° | 113.9° |
| O1 | C6 | C5 | H3 | 7.9° | 1.6° |
| C6 | O1 | C7 | H11 | 139.4° | 6.3° |
| C6 | O1 | C7 | H12 | 19.0° | 126.3° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | C13 | 174.1° | 179.3° |
| C5 | C6 | O1 | C7 | 38.9° | 45.4° |
| C5 | C4 | C13 | C14 | 177.5° | 166.5° |
| C5 | C4 | C13 | C12 | 0.7° | 13.0° |
| C5 | C4 | C3 | H2 | 178.6° | 179.7° |
| C4 | C13 | C14 | C12 | 178.5° | 179.6° |
| C4 | C13 | C14 | N2 | 178.7° | 178.4° |
| C4 | C13 | C12 | N3 | 178.6° | 177.1° |
| C4 | C13 | C12 | N1 | 5.4° | 4.9° |
| C13 | C4 | C3 | H2 | 5.0° | 0.0° |
| C13 | C4 | C5 | H3 | 5.9° | 0.6° |
| C4 | C13 | C14 | H16 | 1.3° | 1.7° |
| C13 | C14 | N2 | H16 | 180.0° | 179.9° |
| C13 | C14 | N2 | N3 | 0.2° | 0.5° |
| C14 | C13 | C12 | N3 | 0.1° | 2.4° |
| C14 | C13 | C12 | N1 | 176.0° | 175.5° |
| N2 | C14 | C13 | C12 | 0.2° | 1.2° |
| C14 | N2 | N3 | C12 | 0.2° | 2.0° |
| C14 | N2 | N3 | C15 | 177.6° | 177.8° |
| O1 | C7 | C8 | H11 | 119.8° | 120.3° |
| O1 | C7 | C8 | H12 | 119.8° | 119.7° |
| O1 | C7 | C8 | O2 | 147.1° | 148.2° |
| O1 | C7 | C8 | H5 | 27.2° | 28.1° |
| O1 | C7 | C8 | H6 | 93.1° | 92.3° |
| O1 | C7 | H11 | H12 | 120.6° | 119.9° |
| C13 | C12 | N3 | N2 | 0.1° | 2.7° |
| C13 | C12 | N3 | N1 | 176.4° | 178.3° |
| C13 | C12 | N3 | C15 | 177.6° | 177.1° |
| C13 | C12 | N1 | C11 | 179.6° | 179.4° |
| C12 | C13 | C14 | H16 | 179.8° | 178.7° |
| N2 | N3 | C12 | C15 | 177.6° | 179.8° |
| N2 | N3 | C12 | N1 | 176.3° | 175.6° |
| N2 | N3 | C15 | C16 | 177.5° | 177.6° |
| N2 | N3 | C15 | H1 | 2.5° | 2.7° |
| N3 | N2 | C14 | H16 | 179.8° | 179.6° |
| C7 | C8 | O2 | H5 | 119.8° | 120.6° |
| C7 | C8 | O2 | H6 | 119.9° | 119.4° |
| C7 | C8 | O2 | C9 | 140.6° | 98.9° |
| C7 | C8 | H5 | H6 | 120.4° | 120.4° |
| C8 | C7 | H11 | H12 | 120.6° | 120.0° |
| N3 | C12 | N1 | C11 | 4.2° | 2.8° |
| C12 | N3 | C15 | C16 | 0.3° | 2.6° |
| C12 | N3 | C15 | H1 | 179.7° | 177.1° |
| N1 | C12 | N3 | C15 | 1.2° | 4.6° |
| C12 | N1 | C11 | C16 | 5.9° | 0.9° |
| C12 | N1 | C11 | N | 173.3° | 179.4° |
| N3 | C15 | C16 | H1 | 180.0° | 179.7° |
| N3 | C15 | C16 | C11 | 1.2° | 1.0° |
| N3 | C15 | C16 | H15 | 178.8° | 179.0° |
| C8 | O2 | C9 | C10 | 146.6° | 143.6° |
| O2 | C8 | H5 | H6 | 120.4° | 120.0° |
| C8 | O2 | C9 | H7 | 26.8° | 96.5° |
| C8 | O2 | C9 | H8 | 93.6° | 23.6° |
| O2 | C8 | C7 | H11 | 93.1° | 27.9° |
| O2 | C8 | C7 | H12 | 27.3° | 92.1° |
| N1 | C11 | C16 | C15 | 4.5° | 2.8° |
| N1 | C11 | C16 | N | 179.1° | 179.7° |
| N1 | C11 | N | C10 | 27.5° | 9.7° |
| N1 | C11 | N | H14 | 149.6° | 170.4° |
| N1 | C11 | C16 | H15 | 175.5° | 177.2° |
| C15 | C16 | C11 | H15 | 180.0° | 180.0° |
| C15 | C16 | C11 | N | 174.6° | 177.5° |
| O2 | C9 | C10 | H7 | 119.8° | 119.9° |
| O2 | C9 | C10 | H8 | 119.8° | 120.0° |
| O2 | C9 | C10 | N | 148.4° | 173.0° |
| C9 | O2 | C8 | H5 | 20.8° | 21.7° |
| C9 | O2 | C8 | H6 | 99.5° | 141.6° |
| O2 | C9 | H7 | H8 | 120.6° | 120.2° |
| O2 | C9 | C10 | H9 | 91.3° | 53.2° |
| O2 | C9 | C10 | H10 | 28.0° | 67.2° |
| C16 | C11 | N | C10 | 153.3° | 170.6° |
| C11 | C16 | C15 | H1 | 178.8° | 179.3° |
| C16 | C11 | N | H14 | 31.2° | 9.3° |
| C11 | N | C10 | C9 | 89.7° | 75.4° |
| C11 | N | C10 | H14 | 122.0° | 179.9° |
| C11 | N | C10 | H9 | 149.9° | 164.8° |
| C11 | N | C10 | H10 | 30.7° | 44.4° |
| N | C11 | C16 | H15 | 5.3° | 2.5° |
| C9 | C10 | N | H9 | 120.4° | 119.8° |
| C9 | C10 | N | H10 | 120.4° | 119.8° |
| C10 | C9 | H7 | H8 | 120.6° | 120.1° |
| C9 | C10 | H9 | H10 | 118.8° | 120.3° |
| C9 | C10 | N | H14 | 148.3° | 104.7° |
| N | C10 | C9 | H7 | 28.5° | 53.1° |
| N | C10 | C9 | H8 | 91.9° | 67.0° |
| N | C10 | H9 | H10 | 118.8° | 120.3° |
| H1 | C15 | C16 | H15 | 1.2° | 0.7° |
| H2 | C3 | C2 | H4 | 0.2° | 0.3° |
| H5 | C8 | C7 | H11 | 147.0° | 92.2° |
| H5 | C8 | C7 | H12 | 92.6° | 147.8° |
| H6 | C8 | C7 | H11 | 26.7° | 147.4° |
| H6 | C8 | C7 | H12 | 147.1° | 27.4° |
| H7 | C9 | C10 | H9 | 148.9° | 66.7° |
| H7 | C9 | C10 | H10 | 91.8° | 172.9° |
| H8 | C9 | C10 | H9 | 28.5° | 173.2° |
| H8 | C9 | C10 | H10 | 147.8° | 52.8° |
| H9 | C10 | N | H14 | 27.9° | 15.1° |
| H10 | C10 | N | H14 | 91.4° | 135.5° |
