PQ8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C16 | doub | 1.22Å | 1.22Å | |
| C16 | O4 | sing | 1.35Å | 1.30Å | |
| C16 | C15 | sing | 1.47Å | 1.49Å | |
| C14 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.36Å | 1.38Å | Aromatic |
| C15 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | O6 | sing | 1.36Å | 1.36Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.49Å | |
| C19 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | N3 | sing | 1.37Å | 1.36Å | Aromatic |
| C10 | N1 | sing | 1.34Å | 1.34Å | Aromatic |
| N3 | C20 | sing | 1.37Å | 1.37Å | Aromatic |
| N1 | C9 | doub | 1.32Å | 1.33Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.50Å | |
| C7 | O2 | sing | 1.43Å | 1.42Å | |
| C20 | C21 | doub | 1.35Å | 1.35Å | Aromatic |
| C8 | O3 | sing | 1.43Å | 1.42Å | |
| C9 | C21 | sing | 1.41Å | 1.42Å | Aromatic |
| C9 | N | sing | 1.39Å | 1.39Å | |
| C6 | O2 | sing | 1.43Å | 1.43Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | N | sing | 1.47Å | 1.47Å | |
| N | C | sing | 1.35Å | 1.40Å | |
| C | O | doub | 1.22Å | 1.21Å | |
| C | O1 | sing | 1.35Å | 1.34Å | |
| O1 | C1 | sing | 1.45Å | 1.49Å | |
| C3 | C1 | sing | 1.53Å | 1.51Å | |
| C4 | C1 | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| O6 | H10 | sing | 0.97Å | 0.95Å | |
| O4 | H11 | sing | 0.97Å | 0.95Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.09Å | 1.10Å | |
| C3 | H21 | sing | 1.09Å | 1.10Å | |
| C5 | H22 | sing | 1.09Å | 1.10Å | |
| C5 | H23 | sing | 1.09Å | 1.10Å | |
| C6 | H24 | sing | 1.09Å | 1.10Å | |
| C6 | H25 | sing | 1.09Å | 1.10Å | |
| O3 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C16 | O4 | 123.1° | 120.0° |
| O5 | C16 | C15 | 122.4° | 120.0° |
| O4 | C16 | C15 | 114.5° | 120.0° |
| C16 | O4 | H11 | 109.5° | 117.0° |
| C16 | C15 | C14 | 120.8° | 120.0° |
| C16 | C15 | C17 | 120.2° | 120.1° |
| C15 | C14 | C13 | 120.9° | 120.2° |
| C14 | C15 | C17 | 118.2° | 119.9° |
| C15 | C14 | H9 | 119.6° | 119.9° |
| C14 | C13 | C12 | 120.8° | 120.3° |
| C14 | C13 | H8 | 119.6° | 119.9° |
| C13 | C14 | H9 | 119.6° | 119.9° |
| C15 | C17 | O6 | 121.6° | 120.2° |
| C15 | C17 | C18 | 120.8° | 119.7° |
| C13 | C12 | C18 | 119.1° | 120.1° |
| C13 | C12 | C11 | 120.4° | 119.9° |
| C12 | C13 | H8 | 119.6° | 119.8° |
| O6 | C17 | C18 | 117.6° | 120.1° |
| C17 | O6 | H10 | 109.5° | 114.0° |
| C17 | C18 | C12 | 120.3° | 119.9° |
| C17 | C18 | H12 | 119.9° | 120.0° |
| C18 | C12 | C11 | 120.4° | 119.9° |
| C12 | C18 | H12 | 119.8° | 120.1° |
| C12 | C11 | C19 | 127.8° | 126.5° |
| C12 | C11 | C10 | 128.1° | 126.4° |
| C11 | C19 | N2 | 113.5° | 108.8° |
| C19 | C11 | C10 | 104.0° | 107.1° |
| C11 | C19 | H13 | 123.2° | 125.6° |
| C19 | N2 | N3 | 104.2° | 109.4° |
| N2 | C19 | H13 | 123.2° | 125.6° |
| C11 | C10 | N3 | 106.4° | 106.8° |
| C11 | C10 | N1 | 130.8° | 132.4° |
| N2 | N3 | C10 | 111.8° | 107.9° |
| N2 | N3 | C20 | 127.6° | 132.2° |
| N3 | C10 | N1 | 122.7° | 120.8° |
| C10 | N3 | C20 | 120.5° | 119.9° |
| C10 | N1 | C9 | 117.2° | 120.8° |
| N3 | C20 | C21 | 118.5° | 119.2° |
| N3 | C20 | H14 | 120.7° | 120.4° |
| N1 | C9 | C21 | 122.6° | 120.0° |
| N1 | C9 | N | 118.6° | 120.0° |
| C8 | C7 | O2 | 109.4° | 109.4° |
| C7 | C8 | O3 | 112.0° | 109.4° |
| C8 | C7 | H4 | 109.5° | 109.5° |
| C8 | C7 | H5 | 109.5° | 109.5° |
| C7 | C8 | H6 | 108.8° | 109.4° |
| C7 | C8 | H7 | 108.8° | 109.5° |
| C7 | O2 | C6 | 114.7° | 114.0° |
| O2 | C7 | H4 | 109.5° | 109.5° |
| O2 | C7 | H5 | 109.5° | 109.5° |
| C20 | C21 | C9 | 118.4° | 119.4° |
| C21 | C20 | H14 | 120.7° | 120.4° |
| C20 | C21 | H15 | 120.8° | 120.3° |
| O3 | C8 | H6 | 108.9° | 109.5° |
| O3 | C8 | H7 | 108.8° | 109.5° |
| C8 | O3 | H26 | 109.5° | 114.0° |
| C21 | C9 | N | 118.8° | 120.0° |
| C9 | C21 | H15 | 120.8° | 120.3° |
| C9 | N | C5 | 118.8° | 120.0° |
| C9 | N | C | 118.9° | 120.0° |
| O2 | C6 | C5 | 109.4° | 109.5° |
| O2 | C6 | H24 | 109.5° | 109.4° |
| O2 | C6 | H25 | 109.5° | 109.5° |
| C6 | C5 | N | 112.7° | 109.4° |
| C6 | C5 | H22 | 108.6° | 109.5° |
| C6 | C5 | H23 | 108.6° | 109.5° |
| C5 | C6 | H24 | 109.5° | 109.4° |
| C5 | C6 | H25 | 109.5° | 109.5° |
| C5 | N | C | 122.2° | 120.1° |
| N | C5 | H22 | 108.7° | 109.4° |
| N | C5 | H23 | 108.7° | 109.5° |
| N | C | O | 123.2° | 119.9° |
| N | C | O1 | 110.6° | 120.0° |
| O | C | O1 | 126.2° | 120.0° |
| C | O1 | C1 | 121.3° | 117.0° |
| O1 | C1 | C3 | 108.5° | 109.5° |
| O1 | C1 | C4 | 112.9° | 109.5° |
| O1 | C1 | C2 | 102.3° | 109.5° |
| C3 | C1 | C4 | 110.8° | 109.5° |
| C3 | C1 | C2 | 111.1° | 109.5° |
| C1 | C3 | H19 | 109.5° | 109.5° |
| C1 | C3 | H20 | 109.5° | 109.5° |
| C1 | C3 | H21 | 109.5° | 109.5° |
| C4 | C1 | C2 | 111.0° | 109.4° |
| C1 | C4 | H16 | 109.5° | 109.5° |
| C1 | C4 | H17 | 109.5° | 109.5° |
| C1 | C4 | H18 | 109.5° | 109.5° |
| C1 | C2 | H1 | 109.5° | 109.4° |
| C1 | C2 | H2 | 109.5° | 109.4° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | H3 | 109.5° | 109.5° |
| H2 | C2 | H3 | 109.4° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.4° |
| H16 | C4 | H17 | 109.4° | 109.5° |
| H16 | C4 | H18 | 109.5° | 109.5° |
| H17 | C4 | H18 | 109.5° | 109.5° |
| H19 | C3 | H20 | 109.5° | 109.5° |
| H19 | C3 | H21 | 109.5° | 109.4° |
| H20 | C3 | H21 | 109.5° | 109.5° |
| H22 | C5 | H23 | 109.5° | 109.5° |
| H24 | C6 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C16 | O4 | C15 | 179.7° | 179.9° |
| O5 | C16 | C15 | C14 | 9.3° | 180.0° |
| O5 | C16 | C15 | C17 | 178.9° | 0.0° |
| O5 | C16 | O4 | H11 | 0.0° | 0.0° |
| O4 | C16 | C15 | C14 | 170.4° | 0.0° |
| O4 | C16 | C15 | C17 | 0.9° | 180.0° |
| C16 | C15 | C14 | C17 | 169.7° | 180.0° |
| C16 | C15 | C14 | C13 | 169.9° | 180.0° |
| C16 | C15 | C17 | O6 | 9.7° | 0.1° |
| C16 | C15 | C17 | C18 | 170.0° | 180.0° |
| C16 | C15 | C14 | H9 | 10.1° | 0.0° |
| C15 | C16 | O4 | H11 | 179.8° | 180.0° |
| C15 | C14 | C13 | H9 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.2° | 0.0° |
| C14 | C15 | C17 | O6 | 179.5° | 180.0° |
| C14 | C15 | C17 | C18 | 0.2° | 0.0° |
| C15 | C14 | C13 | H8 | 179.8° | 180.0° |
| C13 | C14 | C15 | C17 | 0.2° | 0.0° |
| C14 | C13 | C12 | H8 | 180.0° | 180.0° |
| C14 | C13 | C12 | C18 | 0.6° | 0.0° |
| C14 | C13 | C12 | C11 | 177.1° | 179.7° |
| C15 | C17 | O6 | C18 | 179.7° | 180.0° |
| C15 | C17 | C18 | C12 | 0.1° | 0.0° |
| C17 | C15 | C14 | H9 | 179.8° | 179.9° |
| C15 | C17 | O6 | H10 | 180.0° | 90.0° |
| C15 | C17 | C18 | H12 | 179.9° | 179.7° |
| C13 | C12 | C18 | C17 | 0.5° | 0.0° |
| C13 | C12 | C18 | C11 | 177.7° | 179.7° |
| C13 | C12 | C11 | C19 | 7.8° | 130.3° |
| C13 | C12 | C11 | C10 | 177.6° | 49.7° |
| C12 | C13 | C14 | H9 | 179.8° | 179.9° |
| C13 | C12 | C18 | H12 | 179.5° | 179.7° |
| O6 | C17 | C18 | C12 | 179.9° | 180.0° |
| O6 | C17 | C18 | H12 | 0.1° | 0.2° |
| C17 | C18 | C12 | H12 | 180.0° | 179.7° |
| C17 | C18 | C12 | C11 | 177.2° | 179.7° |
| C18 | C17 | O6 | H10 | 0.3° | 90.0° |
| C18 | C12 | C11 | C19 | 169.8° | 50.0° |
| C18 | C12 | C11 | C10 | 4.7° | 130.0° |
| C18 | C12 | C13 | H8 | 179.4° | 180.0° |
| C12 | C11 | C19 | C10 | 175.6° | 180.0° |
| C12 | C11 | C19 | N2 | 174.3° | 179.7° |
| C12 | C11 | C10 | N3 | 173.9° | 180.0° |
| C12 | C11 | C10 | N1 | 4.3° | 0.4° |
| C11 | C12 | C13 | H8 | 2.9° | 0.3° |
| C11 | C12 | C18 | H12 | 2.8° | 0.0° |
| C12 | C11 | C19 | H13 | 5.7° | 0.0° |
| C11 | C19 | N2 | H13 | 180.0° | 179.6° |
| C11 | C19 | N2 | N3 | 0.3° | 0.5° |
| C19 | C11 | C10 | N3 | 1.7° | 0.0° |
| C19 | C11 | C10 | N1 | 179.8° | 179.6° |
| N2 | C19 | C11 | C10 | 1.3° | 0.3° |
| C19 | N2 | N3 | C10 | 0.8° | 0.6° |
| C19 | N2 | N3 | C20 | 177.3° | 179.8° |
| C11 | C10 | N3 | N2 | 1.6° | 0.3° |
| C11 | C10 | N3 | N1 | 178.3° | 179.6° |
| C11 | C10 | N3 | C20 | 176.6° | 180.0° |
| C11 | C10 | N1 | C9 | 177.2° | 179.6° |
| C10 | C11 | C19 | H13 | 178.7° | 180.0° |
| N2 | N3 | C10 | C20 | 178.3° | 179.7° |
| N2 | N3 | C10 | N1 | 180.0° | 180.0° |
| N2 | N3 | C20 | C21 | 179.1° | 179.8° |
| N3 | N2 | C19 | H13 | 179.7° | 179.8° |
| N2 | N3 | C20 | H14 | 0.9° | 0.4° |
| N3 | C10 | N1 | C9 | 0.7° | 0.1° |
| C10 | N3 | C20 | C21 | 1.2° | 0.6° |
| C10 | N3 | C20 | H14 | 178.8° | 180.0° |
| N1 | C10 | N3 | C20 | 1.7° | 0.3° |
| C10 | N1 | C9 | C21 | 0.9° | 0.0° |
| C10 | N1 | C9 | N | 177.7° | 179.8° |
| N3 | C20 | C21 | H14 | 180.0° | 179.5° |
| N3 | C20 | C21 | C9 | 0.3° | 0.5° |
| N3 | C20 | C21 | H15 | 179.7° | 179.4° |
| N1 | C9 | C21 | C20 | 1.3° | 0.3° |
| N1 | C9 | C21 | N | 178.5° | 179.8° |
| N1 | C9 | N | C5 | 40.1° | 174.0° |
| N1 | C9 | N | C | 143.8° | 6.0° |
| N1 | C9 | C21 | H15 | 178.7° | 179.7° |
| C8 | C7 | O2 | H4 | 120.0° | 120.0° |
| C8 | C7 | O2 | H5 | 120.0° | 120.0° |
| C7 | C8 | O3 | H6 | 120.4° | 120.0° |
| C7 | C8 | O3 | H7 | 120.4° | 120.0° |
| C8 | C7 | O2 | C6 | 164.9° | 180.0° |
| C8 | C7 | H4 | H5 | 120.0° | 120.0° |
| C7 | C8 | H6 | H7 | 118.8° | 120.0° |
| C7 | C8 | O3 | H26 | 180.0° | 180.0° |
| O2 | C7 | C8 | O3 | 59.4° | 65.0° |
| C7 | O2 | C6 | C5 | 127.3° | 180.0° |
| O2 | C7 | H4 | H5 | 120.0° | 120.0° |
| O2 | C7 | C8 | H6 | 179.8° | 175.0° |
| O2 | C7 | C8 | H7 | 61.0° | 55.0° |
| C7 | O2 | C6 | H24 | 7.3° | 60.0° |
| C7 | O2 | C6 | H25 | 112.7° | 60.0° |
| C20 | C21 | C9 | H15 | 180.0° | 180.0° |
| C20 | C21 | C9 | N | 177.2° | 180.0° |
| O3 | C8 | C7 | H4 | 179.4° | 175.0° |
| O3 | C8 | C7 | H5 | 60.6° | 55.0° |
| O3 | C8 | H6 | H7 | 118.8° | 120.1° |
| C21 | C9 | N | C5 | 141.3° | 6.2° |
| C21 | C9 | N | C | 34.8° | 173.7° |
| C9 | C21 | C20 | H14 | 179.7° | 180.0° |
| C9 | N | C5 | C6 | 102.4° | 90.0° |
| C9 | N | C5 | C | 175.9° | 180.0° |
| C9 | N | C | O | 36.7° | 175.0° |
| C9 | N | C | O1 | 141.0° | 5.0° |
| N | C9 | C21 | H15 | 2.8° | 0.0° |
| C9 | N | C5 | H22 | 137.2° | 150.0° |
| C9 | N | C5 | H23 | 18.1° | 30.0° |
| O2 | C6 | C5 | H24 | 120.0° | 119.9° |
| O2 | C6 | C5 | H25 | 120.0° | 120.1° |
| O2 | C6 | C5 | N | 160.5° | 65.0° |
| C6 | O2 | C7 | H4 | 44.9° | 60.0° |
| C6 | O2 | C7 | H5 | 75.1° | 60.0° |
| O2 | C6 | C5 | H22 | 40.0° | 54.9° |
| O2 | C6 | C5 | H23 | 79.0° | 175.0° |
| O2 | C6 | H24 | H25 | 120.0° | 120.1° |
| C6 | C5 | N | H22 | 120.5° | 120.0° |
| C6 | C5 | N | H23 | 120.5° | 120.0° |
| C6 | C5 | N | C | 81.7° | 90.0° |
| C6 | C5 | H22 | H23 | 118.5° | 120.1° |
| C5 | C6 | H24 | H25 | 120.1° | 120.0° |
| C5 | N | C | O | 147.4° | 5.0° |
| C5 | N | C | O1 | 34.9° | 175.0° |
| N | C5 | H22 | H23 | 118.5° | 120.0° |
| N | C5 | C6 | H24 | 79.5° | 175.1° |
| N | C5 | C6 | H25 | 40.5° | 55.1° |
| N | C | O | O1 | 177.4° | 180.0° |
| N | C | O1 | C1 | 120.0° | 180.0° |
| C | N | C5 | H22 | 38.7° | 30.0° |
| C | N | C5 | H23 | 157.8° | 150.0° |
| O | C | O1 | C1 | 62.4° | 0.0° |
| C | O1 | C1 | C3 | 103.8° | 180.0° |
| C | O1 | C1 | C4 | 19.4° | 60.0° |
| C | O1 | C1 | C2 | 138.7° | 60.0° |
| O1 | C1 | C3 | C4 | 124.4° | 120.0° |
| O1 | C1 | C3 | C2 | 111.7° | 120.0° |
| O1 | C1 | C4 | C2 | 114.2° | 120.0° |
| O1 | C1 | C2 | H1 | 180.0° | 60.0° |
| O1 | C1 | C2 | H2 | 60.0° | 180.0° |
| O1 | C1 | C2 | H3 | 60.0° | 60.0° |
| O1 | C1 | C4 | H16 | 180.0° | 180.0° |
| O1 | C1 | C4 | H17 | 60.0° | 60.0° |
| O1 | C1 | C4 | H18 | 60.0° | 60.0° |
| O1 | C1 | C3 | H19 | 180.0° | 60.0° |
| O1 | C1 | C3 | H20 | 60.0° | 60.0° |
| O1 | C1 | C3 | H21 | 60.0° | 180.0° |
| C3 | C1 | C4 | C2 | 123.9° | 120.0° |
| C3 | C1 | C2 | H1 | 64.4° | 60.0° |
| C3 | C1 | C2 | H2 | 55.6° | 60.0° |
| C3 | C1 | C2 | H3 | 175.6° | 180.0° |
| C3 | C1 | C4 | H16 | 58.1° | 60.0° |
| C3 | C1 | C4 | H17 | 178.1° | 60.0° |
| C3 | C1 | C4 | H18 | 61.9° | 180.0° |
| C1 | C3 | H19 | H20 | 120.0° | 120.0° |
| C1 | C3 | H19 | H21 | 120.0° | 120.0° |
| C1 | C3 | H20 | H21 | 120.0° | 120.0° |
| C4 | C1 | C2 | H1 | 59.4° | 180.0° |
| C4 | C1 | C2 | H2 | 179.4° | 60.0° |
| C4 | C1 | C2 | H3 | 60.7° | 60.0° |
| C1 | C4 | H16 | H17 | 120.0° | 120.0° |
| C1 | C4 | H16 | H18 | 120.0° | 120.0° |
| C1 | C4 | H17 | H18 | 120.0° | 120.0° |
| C4 | C1 | C3 | H19 | 55.6° | 180.0° |
| C4 | C1 | C3 | H20 | 64.5° | 60.0° |
| C4 | C1 | C3 | H21 | 175.6° | 60.0° |
| C1 | C2 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | C4 | H16 | 65.8° | 60.0° |
| C2 | C1 | C4 | H17 | 54.2° | 180.0° |
| C2 | C1 | C4 | H18 | 174.2° | 60.0° |
| C2 | C1 | C3 | H19 | 68.3° | 60.0° |
| C2 | C1 | C3 | H20 | 171.7° | 180.0° |
| C2 | C1 | C3 | H21 | 51.7° | 60.0° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H4 | C7 | C8 | H6 | 60.2° | 55.0° |
| H4 | C7 | C8 | H7 | 59.0° | 65.0° |
| H5 | C7 | C8 | H6 | 59.8° | 65.0° |
| H5 | C7 | C8 | H7 | 179.0° | 175.0° |
| H6 | C8 | O3 | H26 | 59.6° | 60.0° |
| H7 | C8 | O3 | H26 | 59.6° | 60.0° |
| H8 | C13 | C14 | H9 | 0.2° | 0.1° |
| H14 | C20 | C21 | H15 | 0.3° | 0.0° |
| H16 | C4 | H17 | H18 | 119.9° | 120.0° |
| H19 | C3 | H20 | H21 | 120.0° | 120.0° |
| H22 | C5 | C6 | H24 | 160.0° | 65.0° |
| H22 | C5 | C6 | H25 | 79.9° | 175.0° |
| H23 | C5 | C6 | H24 | 41.0° | 55.1° |
| H23 | C5 | C6 | H25 | 161.0° | 64.9° |
