PKW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.36Å | 1.39Å | Aromatic |
| C2 | C16 | doub | 1.41Å | 1.40Å | Aromatic |
| N1 | C1 | doub | 1.30Å | 1.31Å | Aromatic |
| C5 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | N3 | sing | 1.40Å | 1.42Å | |
| C16 | N | sing | 1.37Å | 1.39Å | Aromatic |
| C1 | N | sing | 1.36Å | 1.36Å | Aromatic |
| CL | C13 | sing | 1.74Å | 1.74Å | |
| N3 | C6 | sing | 1.35Å | 1.35Å | |
| O | C6 | doub | 1.21Å | 1.23Å | |
| N | C | sing | 1.47Å | 1.46Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C15 | sing | 1.51Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.56Å | |
| C15 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | O1 | sing | 1.36Å | 1.37Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| O1 | C9 | sing | 1.43Å | 1.43Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N2 | C4 | 117.8° | 122.5° |
| N2 | C3 | C2 | 123.4° | 120.4° |
| N2 | C3 | H11 | 118.3° | 119.8° |
| N2 | C4 | C5 | 123.8° | 121.1° |
| N2 | C4 | H2 | 118.1° | 119.5° |
| C3 | C2 | N1 | 131.2° | 134.4° |
| C3 | C2 | C16 | 118.7° | 118.7° |
| C2 | C3 | H11 | 118.3° | 119.8° |
| C4 | C5 | C16 | 118.3° | 118.7° |
| C4 | C5 | N3 | 120.5° | 120.6° |
| C5 | C4 | H2 | 118.1° | 119.4° |
| N1 | C2 | C16 | 110.0° | 106.9° |
| C2 | N1 | C1 | 104.3° | 109.6° |
| C2 | C16 | C5 | 118.1° | 118.5° |
| C2 | C16 | N | 105.1° | 106.1° |
| N1 | C1 | N | 114.5° | 110.1° |
| N1 | C1 | H15 | 122.8° | 125.0° |
| C16 | C5 | N3 | 121.2° | 120.6° |
| C5 | C16 | N | 136.8° | 135.3° |
| C5 | N3 | C6 | 124.7° | 120.0° |
| C5 | N3 | H1 | 117.6° | 120.0° |
| C16 | N | C1 | 106.0° | 107.3° |
| C16 | N | C | 128.2° | 126.3° |
| C1 | N | C | 125.8° | 126.3° |
| N | C1 | H15 | 122.7° | 124.9° |
| CL | C13 | C14 | 118.9° | 120.0° |
| CL | C13 | C12 | 119.2° | 120.0° |
| N3 | C6 | O | 123.0° | 120.0° |
| N3 | C6 | C7 | 114.8° | 120.0° |
| C6 | N3 | H1 | 117.6° | 120.0° |
| O | C6 | C7 | 122.1° | 120.0° |
| N | C | H12 | 109.5° | 109.4° |
| N | C | H13 | 109.4° | 109.5° |
| N | C | H14 | 109.5° | 109.4° |
| C6 | C7 | C15 | 107.3° | 109.4° |
| C6 | C7 | C8 | 108.4° | 109.4° |
| C6 | C7 | H3 | 109.0° | 109.4° |
| C13 | C14 | C15 | 119.7° | 120.3° |
| C14 | C13 | C12 | 121.9° | 119.9° |
| C13 | C14 | H8 | 120.2° | 119.8° |
| C14 | C15 | C7 | 122.0° | 118.7° |
| C14 | C15 | C10 | 118.2° | 119.9° |
| C15 | C14 | H8 | 120.1° | 119.9° |
| C13 | C12 | C11 | 119.2° | 119.9° |
| C13 | C12 | H6 | 120.4° | 120.0° |
| C15 | C7 | C8 | 114.3° | 109.7° |
| C7 | C15 | C10 | 119.8° | 121.4° |
| C15 | C7 | H3 | 109.2° | 109.5° |
| C7 | C8 | C9 | 111.9° | 108.3° |
| C8 | C7 | H3 | 108.5° | 109.4° |
| C7 | C8 | H4 | 108.8° | 109.7° |
| C7 | C8 | H5 | 108.8° | 109.7° |
| C15 | C10 | C11 | 121.6° | 119.7° |
| C15 | C10 | O1 | 122.3° | 121.8° |
| C12 | C11 | C10 | 119.5° | 120.2° |
| C11 | C12 | H6 | 120.4° | 120.0° |
| C12 | C11 | H7 | 120.2° | 119.9° |
| C11 | C10 | O1 | 116.1° | 118.5° |
| C10 | C11 | H7 | 120.3° | 119.9° |
| C10 | O1 | C9 | 113.2° | 117.8° |
| C8 | C9 | O1 | 112.2° | 108.4° |
| C9 | C8 | H4 | 108.9° | 109.8° |
| C9 | C8 | H5 | 108.9° | 109.7° |
| C8 | C9 | H9 | 108.8° | 109.6° |
| C8 | C9 | H10 | 108.8° | 109.7° |
| O1 | C9 | H9 | 108.8° | 109.7° |
| O1 | C9 | H10 | 108.8° | 109.7° |
| H4 | C8 | H5 | 109.5° | 109.7° |
| H9 | C9 | H10 | 109.5° | 109.7° |
| H12 | C | H13 | 109.5° | 109.5° |
| H12 | C | H14 | 109.4° | 109.4° |
| H13 | C | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C3 | C2 | H11 | 180.0° | 179.9° |
| C3 | N2 | C4 | C5 | 1.3° | 0.1° |
| N2 | C3 | C2 | N1 | 179.5° | 179.9° |
| N2 | C3 | C2 | C16 | 1.8° | 0.1° |
| C3 | N2 | C4 | H2 | 178.7° | 179.9° |
| C4 | N2 | C3 | C2 | 0.2° | 0.1° |
| N2 | C4 | C5 | H2 | 180.0° | 180.0° |
| N2 | C4 | C5 | C16 | 0.4° | 0.1° |
| N2 | C4 | C5 | N3 | 178.9° | 180.0° |
| C4 | N2 | C3 | H11 | 179.8° | 180.0° |
| C3 | C2 | N1 | C16 | 178.8° | 180.0° |
| C3 | C2 | N1 | C1 | 177.3° | 180.0° |
| C3 | C2 | C16 | C5 | 2.7° | 0.0° |
| C3 | C2 | C16 | N | 177.0° | 180.0° |
| C4 | C5 | C16 | C2 | 1.7° | 0.0° |
| C4 | C5 | C16 | N3 | 179.3° | 179.9° |
| C4 | C5 | C16 | N | 177.9° | 179.9° |
| C4 | C5 | N3 | C6 | 79.4° | 32.2° |
| C4 | C5 | N3 | H1 | 100.7° | 147.8° |
| N1 | C2 | C16 | C5 | 178.3° | 180.0° |
| N1 | C2 | C16 | N | 2.0° | 0.0° |
| C2 | N1 | C1 | N | 0.5° | 0.0° |
| N1 | C2 | C3 | H11 | 0.5° | 0.0° |
| C2 | N1 | C1 | H15 | 179.5° | 180.0° |
| C16 | C2 | N1 | C1 | 1.5° | 0.0° |
| C2 | C16 | C5 | N | 179.5° | 179.9° |
| C2 | C16 | C5 | N3 | 179.0° | 180.0° |
| C2 | C16 | N | C1 | 1.6° | 0.0° |
| C2 | C16 | N | C | 177.9° | 180.0° |
| C16 | C2 | C3 | H11 | 178.2° | 180.0° |
| N1 | C1 | N | C16 | 0.8° | 0.0° |
| N1 | C1 | N | H15 | 180.0° | 180.0° |
| N1 | C1 | N | C | 178.8° | 180.0° |
| C5 | C16 | N | C1 | 178.8° | 179.9° |
| C16 | C5 | N3 | C6 | 99.9° | 147.9° |
| C5 | C16 | N | C | 1.7° | 0.1° |
| C16 | C5 | N3 | H1 | 80.0° | 32.1° |
| C16 | C5 | C4 | H2 | 179.6° | 180.0° |
| N3 | C5 | C16 | N | 1.4° | 0.1° |
| C5 | N3 | C6 | H1 | 180.0° | 180.0° |
| C5 | N3 | C6 | O | 7.7° | 5.2° |
| C5 | N3 | C6 | C7 | 169.5° | 174.8° |
| N3 | C5 | C4 | H2 | 1.1° | 0.0° |
| C16 | N | C1 | C | 179.5° | 179.9° |
| C16 | N | C | H12 | 180.0° | 83.6° |
| C16 | N | C | H13 | 60.0° | 156.4° |
| C16 | N | C | H14 | 60.0° | 36.4° |
| C16 | N | C1 | H15 | 179.2° | 180.0° |
| C1 | N | C | H12 | 0.6° | 96.5° |
| C1 | N | C | H13 | 120.6° | 23.5° |
| C1 | N | C | H14 | 119.4° | 143.6° |
| CL | C13 | C14 | C12 | 179.7° | 180.0° |
| CL | C13 | C14 | C15 | 179.9° | 179.9° |
| CL | C13 | C12 | C11 | 178.9° | 179.9° |
| CL | C13 | C12 | H6 | 1.1° | 0.1° |
| CL | C13 | C14 | H8 | 0.1° | 0.0° |
| N3 | C6 | O | C7 | 177.0° | 180.0° |
| N3 | C6 | C7 | C15 | 147.0° | 77.2° |
| N3 | C6 | C7 | C8 | 89.1° | 162.6° |
| N3 | C6 | C7 | H3 | 28.9° | 42.7° |
| O | C6 | C7 | C15 | 35.8° | 102.8° |
| O | C6 | C7 | C8 | 88.1° | 17.4° |
| O | C6 | N3 | H1 | 172.3° | 174.8° |
| O | C6 | C7 | H3 | 153.9° | 137.3° |
| N | C | H12 | H13 | 120.0° | 120.0° |
| N | C | H12 | H14 | 120.0° | 119.9° |
| N | C | H13 | H14 | 120.0° | 120.0° |
| C | N | C1 | H15 | 1.3° | 0.1° |
| C6 | C7 | C15 | C14 | 67.1° | 42.3° |
| C6 | C7 | C15 | C8 | 120.3° | 120.1° |
| C6 | C7 | C15 | H3 | 118.0° | 119.9° |
| C6 | C7 | C8 | H3 | 118.3° | 119.9° |
| C6 | C7 | C15 | C10 | 112.0° | 137.8° |
| C6 | C7 | C8 | C9 | 136.3° | 168.3° |
| C7 | C6 | N3 | H1 | 10.5° | 5.1° |
| C6 | C7 | C8 | H4 | 15.9° | 48.5° |
| C6 | C7 | C8 | H5 | 103.3° | 72.1° |
| C13 | C14 | C15 | H8 | 180.0° | 179.9° |
| C13 | C14 | C15 | C7 | 178.3° | 179.8° |
| C13 | C14 | C15 | C10 | 0.9° | 0.0° |
| C14 | C13 | C12 | C11 | 0.8° | 0.2° |
| C14 | C13 | C12 | H6 | 179.2° | 179.9° |
| C15 | C14 | C13 | C12 | 0.2° | 0.1° |
| C14 | C15 | C7 | C10 | 179.2° | 179.9° |
| C14 | C15 | C7 | C8 | 172.6° | 162.3° |
| C14 | C15 | C10 | C11 | 0.5° | 0.1° |
| C14 | C15 | C10 | O1 | 179.8° | 179.7° |
| C14 | C15 | C7 | H3 | 50.8° | 77.6° |
| C13 | C12 | C11 | H6 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 1.1° | 0.1° |
| C13 | C12 | C11 | H7 | 178.9° | 179.9° |
| C12 | C13 | C14 | H8 | 179.8° | 180.0° |
| C15 | C7 | C8 | H3 | 122.1° | 120.1° |
| C7 | C15 | C10 | C11 | 178.7° | 179.8° |
| C7 | C15 | C10 | O1 | 0.6° | 0.4° |
| C15 | C7 | C8 | C9 | 16.7° | 48.2° |
| C15 | C7 | C8 | H4 | 103.7° | 71.5° |
| C15 | C7 | C8 | H5 | 137.1° | 167.9° |
| C7 | C15 | C14 | H8 | 1.7° | 0.3° |
| C8 | C7 | C15 | C10 | 8.2° | 17.8° |
| C7 | C8 | C9 | H4 | 120.4° | 119.7° |
| C7 | C8 | C9 | H5 | 120.4° | 119.7° |
| C7 | C8 | C9 | O1 | 50.1° | 64.8° |
| C7 | C8 | H4 | H5 | 118.8° | 120.5° |
| C7 | C8 | C9 | H9 | 170.5° | 175.5° |
| C7 | C8 | C9 | H10 | 70.3° | 55.0° |
| C15 | C10 | C11 | C12 | 0.5° | 0.0° |
| C15 | C10 | C11 | O1 | 179.3° | 179.8° |
| C15 | C10 | O1 | C9 | 33.9° | 17.2° |
| C10 | C15 | C7 | H3 | 130.0° | 102.3° |
| C15 | C10 | C11 | H7 | 179.5° | 179.9° |
| C10 | C15 | C14 | H8 | 179.2° | 179.8° |
| C12 | C11 | C10 | H7 | 180.0° | 180.0° |
| C12 | C11 | C10 | O1 | 178.8° | 179.8° |
| C11 | C10 | O1 | C9 | 146.9° | 163.0° |
| C10 | C11 | C12 | H6 | 178.9° | 180.0° |
| C10 | O1 | C9 | C8 | 59.7° | 49.2° |
| O1 | C10 | C11 | H7 | 1.2° | 0.3° |
| C10 | O1 | C9 | H9 | 179.9° | 168.9° |
| C10 | O1 | C9 | H10 | 60.7° | 70.5° |
| C8 | C9 | O1 | H9 | 120.4° | 119.7° |
| C8 | C9 | O1 | H10 | 120.4° | 119.8° |
| C9 | C8 | C7 | H3 | 105.4° | 71.9° |
| C9 | C8 | H4 | H5 | 118.9° | 120.6° |
| C8 | C9 | H9 | H10 | 118.7° | 120.6° |
| O1 | C9 | C8 | H4 | 70.2° | 54.9° |
| O1 | C9 | C8 | H5 | 170.5° | 175.5° |
| O1 | C9 | H9 | H10 | 118.7° | 120.5° |
| H3 | C7 | C8 | H4 | 134.2° | 168.4° |
| H3 | C7 | C8 | H5 | 15.0° | 47.8° |
| H4 | C8 | C9 | H9 | 50.2° | 64.8° |
| H4 | C8 | C9 | H10 | 169.4° | 174.7° |
| H5 | C8 | C9 | H9 | 69.1° | 55.9° |
| H5 | C8 | C9 | H10 | 50.1° | 64.7° |
| H6 | C12 | C11 | H7 | 1.1° | 0.0° |
| H12 | C | H13 | H14 | 120.0° | 120.0° |
