PQ6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C13 | doub | 1.31Å | 1.33Å | Aromatic |
| N2 | C12 | sing | 1.33Å | 1.34Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.42Å | Aromatic |
| C14 | C19 | sing | 1.42Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.36Å | 1.37Å | Aromatic |
| C11 | C19 | sing | 1.41Å | 1.42Å | Aromatic |
| C11 | N1 | sing | 1.40Å | 1.40Å | |
| C19 | C18 | doub | 1.40Å | 1.42Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| O1 | C10 | doub | 1.21Å | 1.22Å | |
| CL | C7 | sing | 1.74Å | 1.74Å | |
| N1 | C10 | sing | 1.35Å | 1.33Å | |
| C10 | C1 | sing | 1.51Å | 1.54Å | |
| C18 | C17 | sing | 1.36Å | 1.36Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| N | C | sing | 1.47Å | 1.46Å | |
| C | C1 | sing | 1.53Å | 1.54Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C9 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C9 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | O | sing | 1.36Å | 1.37Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | O | sing | 1.43Å | 1.44Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| N | H14 | sing | 1.01Å | 1.00Å | |
| N | H15 | sing | 1.01Å | 1.00Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | N2 | C12 | 117.3° | 122.9° |
| N2 | C13 | C14 | 124.2° | 120.2° |
| N2 | C13 | H5 | 117.9° | 120.0° |
| N2 | C12 | C11 | 124.6° | 121.6° |
| N2 | C12 | H19 | 117.7° | 119.2° |
| C13 | C14 | C15 | 123.5° | 122.0° |
| C13 | C14 | C19 | 117.6° | 118.7° |
| C14 | C13 | H5 | 117.9° | 119.9° |
| C12 | C11 | C19 | 117.9° | 118.4° |
| C12 | C11 | N1 | 126.0° | 120.8° |
| C11 | C12 | H19 | 117.7° | 119.2° |
| C15 | C14 | C19 | 118.8° | 119.3° |
| C14 | C15 | C16 | 120.7° | 119.6° |
| C14 | C15 | H6 | 119.6° | 120.2° |
| C14 | C19 | C11 | 117.9° | 118.2° |
| C14 | C19 | C18 | 118.3° | 119.7° |
| C15 | C16 | C17 | 120.7° | 121.1° |
| C16 | C15 | H6 | 119.7° | 120.2° |
| C15 | C16 | H18 | 119.7° | 119.5° |
| C19 | C11 | N1 | 116.0° | 120.8° |
| C11 | C19 | C18 | 123.4° | 122.2° |
| C11 | N1 | C10 | 130.8° | 119.9° |
| C11 | N1 | H1 | 114.6° | 120.0° |
| C19 | C18 | C17 | 121.0° | 119.5° |
| C19 | C18 | H17 | 119.6° | 120.2° |
| C16 | C17 | C18 | 120.5° | 120.9° |
| C16 | C17 | H7 | 119.7° | 119.5° |
| C17 | C16 | H18 | 119.7° | 119.4° |
| O1 | C10 | N1 | 120.6° | 120.1° |
| O1 | C10 | C1 | 121.3° | 120.0° |
| CL | C7 | C8 | 118.7° | 120.0° |
| CL | C7 | C6 | 119.3° | 120.0° |
| N1 | C10 | C1 | 117.1° | 120.0° |
| C10 | N1 | H1 | 114.6° | 120.0° |
| C10 | C1 | C | 114.5° | 109.5° |
| C10 | C1 | C9 | 101.6° | 109.4° |
| C10 | C1 | C2 | 110.4° | 109.1° |
| C18 | C17 | H7 | 119.7° | 119.6° |
| C17 | C18 | H17 | 119.5° | 120.2° |
| C8 | C7 | C6 | 122.0° | 120.0° |
| C7 | C8 | C9 | 119.4° | 120.3° |
| C7 | C8 | H4 | 120.3° | 119.9° |
| C7 | C6 | C5 | 119.3° | 119.9° |
| C7 | C6 | H3 | 120.3° | 120.0° |
| C8 | C9 | C1 | 119.3° | 118.7° |
| C8 | C9 | C4 | 118.6° | 119.9° |
| C9 | C8 | H4 | 120.3° | 119.9° |
| N | C | C1 | 112.8° | 109.5° |
| N | C | H12 | 108.6° | 109.4° |
| N | C | H13 | 108.6° | 109.4° |
| C | N | H14 | 109.5° | 110.9° |
| C | N | H15 | 109.5° | 111.0° |
| C | C1 | C9 | 110.9° | 109.4° |
| C | C1 | C2 | 109.5° | 109.7° |
| C1 | C | H12 | 108.6° | 109.5° |
| C1 | C | H13 | 108.6° | 109.5° |
| C6 | C5 | C4 | 119.2° | 120.2° |
| C6 | C5 | H2 | 120.4° | 119.9° |
| C5 | C6 | H3 | 120.4° | 120.0° |
| C9 | C1 | C2 | 109.7° | 109.7° |
| C1 | C9 | C4 | 121.9° | 121.4° |
| C1 | C2 | C3 | 111.8° | 108.4° |
| C1 | C2 | H10 | 108.9° | 109.7° |
| C1 | C2 | H11 | 108.9° | 109.8° |
| C9 | C4 | C5 | 121.5° | 119.7° |
| C9 | C4 | O | 122.8° | 121.8° |
| C5 | C4 | O | 115.6° | 118.5° |
| C4 | C5 | H2 | 120.4° | 119.9° |
| C4 | O | C3 | 115.3° | 117.9° |
| C2 | C3 | O | 112.2° | 108.4° |
| C2 | C3 | H8 | 108.8° | 109.7° |
| C2 | C3 | H9 | 108.8° | 109.7° |
| C3 | C2 | H10 | 108.9° | 109.7° |
| C3 | C2 | H11 | 108.9° | 109.6° |
| O | C3 | H8 | 108.8° | 109.7° |
| O | C3 | H9 | 108.8° | 109.7° |
| H8 | C3 | H9 | 109.5° | 109.6° |
| H10 | C2 | H11 | 109.5° | 109.7° |
| H12 | C | H13 | 109.5° | 109.5° |
| H14 | N | H15 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C13 | C14 | H5 | 180.0° | 179.7° |
| C13 | N2 | C12 | C11 | 2.1° | 0.0° |
| N2 | C13 | C14 | C15 | 175.2° | 179.8° |
| N2 | C13 | C14 | C19 | 1.2° | 0.2° |
| C13 | N2 | C12 | H19 | 177.9° | 179.9° |
| C12 | N2 | C13 | C14 | 3.1° | 0.0° |
| N2 | C12 | C11 | H19 | 180.0° | 179.9° |
| N2 | C12 | C11 | C19 | 3.2° | 0.3° |
| N2 | C12 | C11 | N1 | 175.0° | 179.8° |
| C12 | N2 | C13 | H5 | 177.0° | 179.7° |
| C13 | C14 | C15 | C19 | 176.4° | 180.0° |
| C13 | C14 | C15 | C16 | 179.4° | 180.0° |
| C13 | C14 | C19 | C11 | 6.4° | 0.5° |
| C13 | C14 | C19 | C18 | 179.9° | 179.5° |
| C13 | C14 | C15 | H6 | 0.6° | 0.0° |
| C12 | C11 | C19 | C14 | 7.3° | 0.5° |
| C12 | C11 | C19 | N1 | 178.4° | 179.5° |
| C12 | C11 | C19 | C18 | 179.6° | 179.5° |
| C12 | C11 | N1 | C10 | 14.6° | 27.0° |
| C12 | C11 | N1 | H1 | 165.4° | 152.7° |
| C14 | C15 | C16 | H6 | 180.0° | 180.0° |
| C15 | C14 | C19 | C11 | 170.2° | 179.5° |
| C15 | C14 | C19 | C18 | 3.3° | 0.5° |
| C14 | C15 | C16 | C17 | 0.6° | 1.0° |
| C15 | C14 | C13 | H5 | 4.8° | 0.0° |
| C14 | C15 | C16 | H18 | 179.4° | 180.0° |
| C19 | C14 | C15 | C16 | 3.0° | 0.0° |
| C14 | C19 | C11 | C18 | 173.1° | 180.0° |
| C14 | C19 | C11 | N1 | 171.1° | 180.0° |
| C14 | C19 | C18 | C17 | 1.2° | 0.0° |
| C19 | C14 | C13 | H5 | 178.8° | 180.0° |
| C19 | C14 | C15 | H6 | 176.9° | 180.0° |
| C14 | C19 | C18 | H17 | 178.8° | 180.0° |
| C15 | C16 | C17 | H18 | 180.0° | 179.0° |
| C15 | C16 | C17 | C18 | 1.6° | 1.6° |
| C15 | C16 | C17 | H7 | 178.4° | 179.5° |
| C19 | C11 | N1 | C10 | 163.6° | 152.5° |
| C11 | C19 | C18 | C17 | 171.9° | 180.0° |
| C19 | C11 | N1 | H1 | 16.4° | 27.8° |
| C11 | C19 | C18 | H17 | 8.1° | 0.0° |
| C19 | C11 | C12 | H19 | 176.9° | 179.8° |
| N1 | C11 | C19 | C18 | 2.0° | 0.0° |
| C11 | N1 | C10 | O1 | 35.1° | 4.7° |
| C11 | N1 | C10 | H1 | 180.0° | 179.8° |
| C11 | N1 | C10 | C1 | 156.5° | 175.3° |
| N1 | C11 | C12 | H19 | 5.0° | 0.3° |
| C19 | C18 | C17 | C16 | 1.3° | 1.1° |
| C19 | C18 | C17 | H17 | 180.0° | 179.9° |
| C19 | C18 | C17 | H7 | 178.8° | 180.0° |
| C16 | C17 | C18 | H7 | 180.0° | 178.9° |
| C17 | C16 | C15 | H6 | 179.4° | 179.0° |
| C16 | C17 | C18 | H17 | 178.8° | 179.0° |
| O1 | C10 | N1 | C1 | 168.3° | 180.0° |
| O1 | C10 | C1 | C | 119.1° | 120.1° |
| O1 | C10 | C1 | C9 | 0.5° | 120.0° |
| O1 | C10 | C1 | C2 | 116.8° | 0.0° |
| O1 | C10 | N1 | H1 | 144.8° | 175.0° |
| CL | C7 | C8 | C6 | 177.7° | 179.7° |
| CL | C7 | C8 | C9 | 176.7° | 180.0° |
| CL | C7 | C6 | C5 | 176.8° | 179.9° |
| CL | C7 | C6 | H3 | 3.2° | 0.1° |
| CL | C7 | C8 | H4 | 3.2° | 0.2° |
| N1 | C10 | C1 | C | 72.6° | 59.9° |
| N1 | C10 | C1 | C9 | 167.8° | 60.0° |
| N1 | C10 | C1 | C2 | 51.4° | 179.9° |
| C10 | C1 | C9 | C8 | 76.5° | 77.5° |
| C10 | C1 | C | N | 67.5° | 65.3° |
| C10 | C1 | C | C9 | 114.2° | 119.9° |
| C10 | C1 | C | C2 | 124.6° | 119.7° |
| C10 | C1 | C9 | C2 | 116.8° | 119.7° |
| C10 | C1 | C9 | C4 | 98.7° | 101.9° |
| C10 | C1 | C2 | C3 | 70.4° | 71.8° |
| C1 | C10 | N1 | H1 | 23.5° | 5.0° |
| C10 | C1 | C2 | H10 | 50.0° | 48.0° |
| C10 | C1 | C2 | H11 | 169.3° | 168.6° |
| C10 | C1 | C | H12 | 172.0° | 54.6° |
| C10 | C1 | C | H13 | 53.0° | 174.7° |
| C18 | C17 | C16 | H18 | 178.4° | 179.4° |
| C7 | C8 | C9 | H4 | 180.0° | 179.8° |
| C8 | C7 | C6 | C5 | 0.9° | 0.1° |
| C7 | C8 | C9 | C1 | 175.0° | 179.8° |
| C7 | C8 | C9 | C4 | 0.3° | 0.3° |
| C8 | C7 | C6 | H3 | 179.0° | 179.9° |
| C6 | C7 | C8 | C9 | 1.0° | 0.3° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.4° | 0.0° |
| C7 | C6 | C5 | H2 | 179.6° | 180.0° |
| C6 | C7 | C8 | H4 | 179.0° | 180.0° |
| C8 | C9 | C1 | C | 45.6° | 42.4° |
| C8 | C9 | C1 | C4 | 175.2° | 179.4° |
| C8 | C9 | C1 | C2 | 166.7° | 162.7° |
| C8 | C9 | C4 | C5 | 1.7° | 0.2° |
| C8 | C9 | C4 | O | 174.8° | 179.9° |
| N | C | C1 | H12 | 120.5° | 120.0° |
| N | C | C1 | H13 | 120.5° | 119.9° |
| N | C | C1 | C9 | 178.3° | 174.7° |
| N | C | C1 | C2 | 57.1° | 54.4° |
| N | C | H12 | H13 | 118.5° | 119.9° |
| C | N | H14 | H15 | 120.0° | 123.9° |
| C | C1 | C9 | C2 | 121.1° | 120.4° |
| C | C1 | C9 | C4 | 139.2° | 138.2° |
| C | C1 | C2 | C3 | 162.7° | 168.3° |
| C | C1 | C2 | H10 | 76.9° | 71.9° |
| C | C1 | C2 | H11 | 42.3° | 48.7° |
| C1 | C | H12 | H13 | 118.5° | 120.1° |
| C1 | C | N | H14 | 180.0° | 57.5° |
| C1 | C | N | H15 | 60.0° | 178.6° |
| C6 | C5 | C4 | C9 | 1.8° | 0.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | O | 175.0° | 179.8° |
| C1 | C9 | C4 | C5 | 173.5° | 179.6° |
| C1 | C9 | C4 | O | 10.0° | 0.6° |
| C9 | C1 | C2 | C3 | 40.8° | 48.1° |
| C1 | C9 | C8 | H4 | 5.0° | 0.5° |
| C9 | C1 | C2 | H10 | 161.1° | 167.9° |
| C9 | C1 | C2 | H11 | 79.6° | 71.5° |
| C9 | C1 | C | H12 | 57.8° | 65.3° |
| C9 | C1 | C | H13 | 61.2° | 54.8° |
| C2 | C1 | C9 | C4 | 18.2° | 17.8° |
| C1 | C2 | C3 | H10 | 120.3° | 119.8° |
| C1 | C2 | C3 | H11 | 120.3° | 119.8° |
| C1 | C2 | C3 | O | 57.9° | 64.6° |
| C1 | C2 | C3 | H8 | 62.5° | 175.6° |
| C1 | C2 | C3 | H9 | 178.3° | 55.2° |
| C1 | C2 | H10 | H11 | 118.9° | 120.6° |
| C2 | C1 | C | H12 | 63.4° | 174.3° |
| C2 | C1 | C | H13 | 177.6° | 65.6° |
| C9 | C4 | C5 | O | 176.7° | 179.7° |
| C9 | C4 | O | C3 | 25.1° | 17.4° |
| C9 | C4 | C5 | H2 | 178.2° | 180.0° |
| C4 | C9 | C8 | H4 | 179.6° | 179.9° |
| C5 | C4 | O | C3 | 158.3° | 162.8° |
| C4 | C5 | C6 | H3 | 179.6° | 180.0° |
| C4 | O | C3 | C2 | 48.8° | 49.2° |
| O | C4 | C5 | H2 | 5.0° | 0.2° |
| C4 | O | C3 | H8 | 71.6° | 169.0° |
| C4 | O | C3 | H9 | 169.2° | 70.5° |
| C2 | C3 | O | H8 | 120.4° | 119.7° |
| C2 | C3 | O | H9 | 120.4° | 119.8° |
| C2 | C3 | H8 | H9 | 118.7° | 120.5° |
| C3 | C2 | H10 | H11 | 118.9° | 120.4° |
| O | C3 | H8 | H9 | 118.8° | 120.6° |
| O | C3 | C2 | H10 | 178.2° | 175.6° |
| O | C3 | C2 | H11 | 62.5° | 55.1° |
| H2 | C5 | C6 | H3 | 0.4° | 0.0° |
| H6 | C15 | C16 | H18 | 0.6° | 0.0° |
| H7 | C17 | C18 | H17 | 1.2° | 0.1° |
| H7 | C17 | C16 | H18 | 1.5° | 0.5° |
| H8 | C3 | C2 | H10 | 57.8° | 55.8° |
| H8 | C3 | C2 | H11 | 177.1° | 64.6° |
| H9 | C3 | C2 | H10 | 61.4° | 64.6° |
| H9 | C3 | C2 | H11 | 58.0° | 174.9° |
| H12 | C | N | H14 | 59.5° | 62.5° |
| H12 | C | N | H15 | 60.4° | 61.4° |
| H13 | C | N | H14 | 59.5° | 177.5° |
| H13 | C | N | H15 | 179.5° | 58.6° |
