PXK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C7 | sing | 1.37Å | 1.37Å | Aromatic |
| N6 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.35Å | Aromatic |
| C3 | N4 | sing | 1.33Å | 1.33Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| N4 | C5 | doub | 1.28Å | 1.29Å | Aromatic |
| C8 | C2 | sing | 1.41Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C5 | S1 | sing | 1.71Å | 1.71Å | Aromatic |
| C2 | S1 | sing | 1.76Å | 1.76Å | Aromatic |
| C9 | C10 | sing | 1.47Å | 1.48Å | |
| C10 | C11 | trip | 1.17Å | 1.17Å | |
| C11 | C12 | sing | 1.47Å | 1.47Å | |
| C15 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C14 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| N6 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | N6 | C3 | 107.8° | 108.8° |
| N6 | C7 | C8 | 110.2° | 109.0° |
| N6 | C7 | H2 | 124.9° | 125.5° |
| C7 | N6 | H14 | 126.1° | 125.5° |
| N6 | C3 | N4 | 140.6° | 140.8° |
| N6 | C3 | C2 | 106.4° | 106.7° |
| C3 | N6 | H14 | 126.1° | 125.6° |
| C7 | C8 | C2 | 106.5° | 107.7° |
| C7 | C8 | C9 | 125.9° | 126.1° |
| C8 | C7 | H2 | 124.9° | 125.5° |
| N4 | C3 | C2 | 112.9° | 112.5° |
| C3 | N4 | C5 | 117.1° | 117.8° |
| C3 | C2 | C8 | 108.9° | 107.7° |
| C3 | C2 | S1 | 107.9° | 108.2° |
| N4 | C5 | S1 | 111.3° | 111.0° |
| N4 | C5 | H1 | 124.3° | 124.5° |
| C2 | C8 | C9 | 127.5° | 126.2° |
| C8 | C2 | S1 | 143.1° | 144.1° |
| C8 | C9 | C10 | 111.6° | 109.5° |
| C8 | C9 | H3 | 108.9° | 109.5° |
| C8 | C9 | H4 | 108.9° | 109.4° |
| C5 | S1 | C2 | 90.6° | 90.5° |
| S1 | C5 | H1 | 124.4° | 124.5° |
| C9 | C10 | C11 | 177.3° | 180.0° |
| C10 | C9 | H3 | 108.9° | 109.5° |
| C10 | C9 | H4 | 108.9° | 109.5° |
| C10 | C11 | C12 | 178.2° | 180.0° |
| C11 | C12 | C15 | 110.5° | 109.5° |
| C11 | C12 | C14 | 109.2° | 109.5° |
| C11 | C12 | C13 | 110.3° | 109.5° |
| C15 | C12 | C14 | 108.6° | 109.5° |
| C15 | C12 | C13 | 109.2° | 109.5° |
| C12 | C15 | H11 | 109.5° | 109.4° |
| C12 | C15 | H12 | 109.5° | 109.5° |
| C12 | C15 | H13 | 109.5° | 109.5° |
| C14 | C12 | C13 | 108.9° | 109.5° |
| C12 | C14 | H8 | 109.5° | 109.4° |
| C12 | C14 | H9 | 109.4° | 109.5° |
| C12 | C14 | H10 | 109.5° | 109.4° |
| C12 | C13 | H5 | 109.5° | 109.5° |
| C12 | C13 | H6 | 109.4° | 109.4° |
| C12 | C13 | H7 | 109.5° | 109.4° |
| H3 | C9 | H4 | 109.5° | 109.5° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H5 | C13 | H7 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.5° | 109.5° |
| H8 | C14 | H10 | 109.5° | 109.5° |
| H9 | C14 | H10 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.4° | 109.5° |
| H11 | C15 | H13 | 109.5° | 109.4° |
| H12 | C15 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | N6 | C3 | H14 | 180.0° | 179.9° |
| N6 | C7 | C8 | H2 | 180.0° | 179.9° |
| C7 | N6 | C3 | N4 | 177.7° | 179.9° |
| C7 | N6 | C3 | C2 | 2.5° | 0.1° |
| N6 | C7 | C8 | C2 | 2.1° | 0.1° |
| N6 | C7 | C8 | C9 | 179.1° | 180.0° |
| C3 | N6 | C7 | C8 | 2.9° | 0.1° |
| N6 | C3 | N4 | C2 | 179.9° | 179.8° |
| N6 | C3 | N4 | C5 | 178.1° | 179.9° |
| N6 | C3 | C2 | C8 | 1.2° | 0.1° |
| N6 | C3 | C2 | S1 | 179.2° | 180.0° |
| C3 | N6 | C7 | H2 | 177.0° | 179.9° |
| C7 | C8 | C2 | C3 | 0.6° | 0.0° |
| C7 | C8 | C2 | C9 | 176.9° | 180.0° |
| C7 | C8 | C2 | S1 | 176.3° | 180.0° |
| C7 | C8 | C9 | C10 | 154.2° | 95.0° |
| C7 | C8 | C9 | H3 | 33.9° | 25.0° |
| C7 | C8 | C9 | H4 | 85.5° | 145.0° |
| C8 | C7 | N6 | H14 | 177.1° | 180.0° |
| N4 | C3 | C2 | C8 | 178.9° | 179.9° |
| C3 | N4 | C5 | S1 | 2.2° | 0.1° |
| N4 | C3 | C2 | S1 | 0.9° | 0.1° |
| C3 | N4 | C5 | H1 | 177.8° | 180.0° |
| N4 | C3 | N6 | H14 | 2.3° | 0.2° |
| C2 | C3 | N4 | C5 | 2.1° | 0.1° |
| C3 | C2 | C8 | S1 | 176.8° | 180.0° |
| C3 | C2 | C8 | C9 | 177.5° | 180.0° |
| C3 | C2 | S1 | C5 | 0.2° | 0.0° |
| C2 | C3 | N6 | H14 | 177.5° | 179.9° |
| N4 | C5 | S1 | H1 | 180.0° | 180.0° |
| N4 | C5 | S1 | C2 | 1.3° | 0.0° |
| C8 | C2 | S1 | C5 | 176.7° | 180.0° |
| C2 | C8 | C9 | C10 | 22.2° | 84.9° |
| C2 | C8 | C7 | H2 | 177.8° | 180.0° |
| C2 | C8 | C9 | H3 | 142.5° | 155.0° |
| C2 | C8 | C9 | H4 | 98.1° | 35.0° |
| C9 | C8 | C2 | S1 | 0.6° | 0.0° |
| C8 | C9 | C10 | H3 | 120.3° | 120.0° |
| C8 | C9 | C10 | H4 | 120.3° | 120.0° |
| C8 | C9 | C10 | C11 | 22.9° | 178.2° |
| C9 | C8 | C7 | H2 | 0.8° | 0.0° |
| C8 | C9 | H3 | H4 | 119.0° | 120.0° |
| C2 | S1 | C5 | H1 | 178.7° | 180.0° |
| C9 | C10 | C11 | C12 | 1.0° | 167.6° |
| C10 | C9 | H3 | H4 | 119.0° | 120.0° |
| C10 | C11 | C12 | C15 | 107.8° | 45.8° |
| C10 | C11 | C12 | C14 | 11.6° | 165.8° |
| C10 | C11 | C12 | C13 | 131.2° | 74.2° |
| C11 | C10 | C9 | H3 | 143.2° | 58.2° |
| C11 | C10 | C9 | H4 | 97.4° | 61.8° |
| C11 | C12 | C15 | C14 | 119.8° | 120.0° |
| C11 | C12 | C15 | C13 | 121.6° | 120.0° |
| C11 | C12 | C14 | C13 | 120.5° | 120.0° |
| C11 | C12 | C13 | H5 | 180.0° | 59.9° |
| C11 | C12 | C13 | H6 | 60.0° | 180.0° |
| C11 | C12 | C13 | H7 | 60.0° | 60.1° |
| C11 | C12 | C14 | H8 | 180.0° | 60.0° |
| C11 | C12 | C14 | H9 | 60.0° | 180.0° |
| C11 | C12 | C14 | H10 | 60.0° | 60.0° |
| C11 | C12 | C15 | H11 | 180.0° | 60.0° |
| C11 | C12 | C15 | H12 | 60.0° | 180.0° |
| C11 | C12 | C15 | H13 | 60.0° | 60.0° |
| C15 | C12 | C14 | C13 | 118.9° | 120.0° |
| C15 | C12 | C13 | H5 | 58.3° | 180.0° |
| C15 | C12 | C13 | H6 | 61.7° | 59.9° |
| C15 | C12 | C13 | H7 | 178.3° | 60.0° |
| C15 | C12 | C14 | H8 | 59.4° | 60.0° |
| C15 | C12 | C14 | H9 | 179.4° | 60.0° |
| C15 | C12 | C14 | H10 | 60.6° | 180.0° |
| C12 | C15 | H11 | H12 | 120.0° | 120.0° |
| C12 | C15 | H11 | H13 | 120.0° | 120.0° |
| C12 | C15 | H12 | H13 | 120.0° | 120.0° |
| C14 | C12 | C13 | H5 | 60.2° | 60.0° |
| C14 | C12 | C13 | H6 | 179.8° | 60.0° |
| C14 | C12 | C13 | H7 | 59.8° | 180.0° |
| C12 | C14 | H8 | H9 | 120.0° | 120.0° |
| C12 | C14 | H8 | H10 | 120.0° | 119.9° |
| C12 | C14 | H9 | H10 | 120.0° | 119.9° |
| C14 | C12 | C15 | H11 | 60.2° | 180.0° |
| C14 | C12 | C15 | H12 | 59.8° | 60.0° |
| C14 | C12 | C15 | H13 | 179.8° | 60.0° |
| C12 | C13 | H5 | H6 | 120.0° | 120.0° |
| C12 | C13 | H5 | H7 | 120.0° | 119.9° |
| C12 | C13 | H6 | H7 | 120.0° | 119.9° |
| C13 | C12 | C14 | H8 | 59.5° | 180.0° |
| C13 | C12 | C14 | H9 | 60.5° | 60.0° |
| C13 | C12 | C14 | H10 | 179.5° | 60.0° |
| C13 | C12 | C15 | H11 | 58.4° | 60.0° |
| C13 | C12 | C15 | H12 | 178.4° | 60.0° |
| C13 | C12 | C15 | H13 | 61.6° | 180.0° |
| H2 | C7 | N6 | H14 | 2.9° | 0.1° |
| H5 | C13 | H6 | H7 | 120.0° | 120.1° |
| H8 | C14 | H9 | H10 | 120.0° | 120.1° |
| H11 | C15 | H12 | H13 | 120.0° | 120.0° |
