PKY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | P1 | doub | 1.48Å | 1.52Å | |
| O6 | P1 | sing | 1.61Å | 1.52Å | |
| P1 | O5 | sing | 1.61Å | 1.52Å | |
| P1 | O4 | sing | 1.61Å | 1.60Å | |
| O4 | B1 | sing | 1.42Å | 1.44Å | |
| B1 | O2 | sing | 1.42Å | 1.55Å | |
| B1 | C1 | sing | 1.57Å | 1.61Å | |
| C1 | N5 | sing | 1.46Å | 1.46Å | |
| C9 | N5 | sing | 1.35Å | 1.34Å | Aromatic |
| C9 | C8 | doub | 1.37Å | 1.40Å | Aromatic |
| N5 | N6 | sing | 1.29Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C10 | sing | 1.48Å | 1.50Å | |
| C8 | N7 | sing | 1.34Å | 1.36Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.42Å | Aromatic |
| N6 | N7 | doub | 1.29Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C2 | sing | 1.48Å | 1.52Å | |
| C2 | N8 | sing | 1.35Å | 1.42Å | |
| C2 | O7 | doub | 1.22Å | 1.22Å | |
| N8 | H1 | sing | 0.97Å | 1.00Å | |
| N8 | H2 | sing | 0.97Å | 1.00Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| O2 | H10 | sing | 0.97Å | 0.95Å | |
| O6 | H11 | sing | 0.97Å | 0.95Å | |
| O5 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | P1 | O6 | 108.3° | 109.5° |
| O3 | P1 | O5 | 110.8° | 109.5° |
| O3 | P1 | O4 | 106.3° | 109.5° |
| O6 | P1 | O5 | 109.0° | 109.5° |
| O6 | P1 | O4 | 112.4° | 109.5° |
| P1 | O6 | H11 | 109.5° | 114.0° |
| O5 | P1 | O4 | 109.9° | 109.4° |
| P1 | O5 | H12 | 109.5° | 114.0° |
| P1 | O4 | B1 | 126.3° | 114.0° |
| O4 | B1 | O2 | 115.7° | 120.0° |
| O4 | B1 | C1 | 106.4° | 120.0° |
| O2 | B1 | C1 | 110.5° | 120.0° |
| B1 | O2 | H10 | 109.5° | 114.0° |
| B1 | C1 | N5 | 111.4° | 109.5° |
| B1 | C1 | H8 | 109.0° | 109.5° |
| B1 | C1 | H9 | 109.0° | 109.4° |
| C1 | N5 | C9 | 136.2° | 125.7° |
| C1 | N5 | N6 | 112.3° | 125.7° |
| N5 | C1 | H8 | 109.0° | 109.5° |
| N5 | C1 | H9 | 109.0° | 109.5° |
| N5 | C9 | C8 | 105.9° | 106.0° |
| C9 | N5 | N6 | 111.4° | 108.5° |
| N5 | C9 | H7 | 127.0° | 127.0° |
| C9 | C8 | C10 | 128.5° | 126.9° |
| C9 | C8 | N7 | 109.2° | 106.2° |
| C8 | C9 | H7 | 127.1° | 127.0° |
| N5 | N6 | N7 | 105.4° | 110.5° |
| C14 | C15 | C10 | 118.5° | 120.1° |
| C15 | C14 | C13 | 121.1° | 120.3° |
| C15 | C14 | H5 | 119.5° | 119.9° |
| C14 | C15 | H6 | 120.7° | 120.0° |
| C15 | C10 | C8 | 120.4° | 120.1° |
| C15 | C10 | C11 | 120.4° | 119.9° |
| C10 | C15 | H6 | 120.8° | 119.9° |
| C14 | C13 | C12 | 121.2° | 120.1° |
| C14 | C13 | H4 | 119.4° | 119.9° |
| C13 | C14 | H5 | 119.5° | 119.8° |
| C10 | C8 | N7 | 122.4° | 126.9° |
| C8 | C10 | C11 | 119.2° | 120.0° |
| C8 | N7 | N6 | 108.1° | 108.8° |
| C10 | C11 | C12 | 120.9° | 119.7° |
| C10 | C11 | H3 | 119.6° | 120.2° |
| C13 | C12 | C11 | 118.0° | 119.8° |
| C13 | C12 | C2 | 121.7° | 120.1° |
| C12 | C13 | H4 | 119.4° | 119.9° |
| C11 | C12 | C2 | 120.3° | 120.1° |
| C12 | C11 | H3 | 119.5° | 120.1° |
| C12 | C2 | N8 | 123.0° | 120.0° |
| C12 | C2 | O7 | 119.4° | 120.0° |
| N8 | C2 | O7 | 117.6° | 120.0° |
| C2 | N8 | H1 | 120.0° | 120.0° |
| C2 | N8 | H2 | 120.0° | 119.9° |
| H1 | N8 | H2 | 120.0° | 120.0° |
| H8 | C1 | H9 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | P1 | O6 | O5 | 120.7° | 120.0° |
| O3 | P1 | O6 | O4 | 117.2° | 120.0° |
| O3 | P1 | O5 | O4 | 117.3° | 120.0° |
| O3 | P1 | O4 | B1 | 144.5° | 60.0° |
| O3 | P1 | O6 | H11 | 0.0° | 60.0° |
| O3 | P1 | O5 | H12 | 0.0° | 180.0° |
| O6 | P1 | O5 | O4 | 123.6° | 120.0° |
| O6 | P1 | O4 | B1 | 97.2° | 180.0° |
| O6 | P1 | O5 | H12 | 119.1° | 60.0° |
| O5 | P1 | O4 | B1 | 24.4° | 60.0° |
| O5 | P1 | O6 | H11 | 120.6° | 60.0° |
| P1 | O4 | B1 | O2 | 44.2° | 0.0° |
| P1 | O4 | B1 | C1 | 78.9° | 180.0° |
| O4 | P1 | O6 | H11 | 117.2° | 180.0° |
| O4 | P1 | O5 | H12 | 117.3° | 60.0° |
| O4 | B1 | O2 | C1 | 121.0° | 180.0° |
| O4 | B1 | C1 | N5 | 148.5° | 180.0° |
| O4 | B1 | C1 | H8 | 28.2° | 59.9° |
| O4 | B1 | C1 | H9 | 91.1° | 60.0° |
| O4 | B1 | O2 | H10 | 180.0° | 0.1° |
| O2 | B1 | C1 | N5 | 22.1° | 0.0° |
| O2 | B1 | C1 | H8 | 98.2° | 120.0° |
| O2 | B1 | C1 | H9 | 142.5° | 120.0° |
| B1 | C1 | N5 | H8 | 120.3° | 120.0° |
| B1 | C1 | N5 | H9 | 120.3° | 119.9° |
| B1 | C1 | N5 | C9 | 81.4° | 90.0° |
| B1 | C1 | N5 | N6 | 99.9° | 90.5° |
| B1 | C1 | H8 | H9 | 119.1° | 119.9° |
| C1 | B1 | O2 | H10 | 59.0° | 180.0° |
| C1 | N5 | C9 | N6 | 178.7° | 179.5° |
| C1 | N5 | C9 | C8 | 179.3° | 180.0° |
| C1 | N5 | N6 | N7 | 179.2° | 179.8° |
| C1 | N5 | C9 | H7 | 0.7° | 0.5° |
| N5 | C1 | H8 | H9 | 119.1° | 120.0° |
| N5 | C9 | C8 | H7 | 180.0° | 179.5° |
| N5 | C9 | C8 | C10 | 179.8° | 179.8° |
| N5 | C9 | C8 | N7 | 0.9° | 0.4° |
| C9 | N5 | N6 | N7 | 0.2° | 0.3° |
| C9 | N5 | C1 | H8 | 38.9° | 150.0° |
| C9 | N5 | C1 | H9 | 158.3° | 29.9° |
| C8 | C9 | N5 | N6 | 0.7° | 0.4° |
| C9 | C8 | C10 | C15 | 16.0° | 4.7° |
| C9 | C8 | C10 | N7 | 179.2° | 179.7° |
| C9 | C8 | C10 | C11 | 164.2° | 175.1° |
| C9 | C8 | N7 | N6 | 0.9° | 0.3° |
| N5 | N6 | N7 | C8 | 0.4° | 0.0° |
| N6 | N5 | C9 | H7 | 179.3° | 180.0° |
| N6 | N5 | C1 | H8 | 139.8° | 29.5° |
| N6 | N5 | C1 | H9 | 20.4° | 149.5° |
| C14 | C15 | C10 | H6 | 180.0° | 179.7° |
| C15 | C14 | C13 | H5 | 180.0° | 179.9° |
| C14 | C15 | C10 | C8 | 179.5° | 180.0° |
| C14 | C15 | C10 | C11 | 0.3° | 0.2° |
| C15 | C14 | C13 | C12 | 0.7° | 0.1° |
| C15 | C14 | C13 | H4 | 179.3° | 180.0° |
| C10 | C15 | C14 | C13 | 0.2° | 0.2° |
| C15 | C10 | C8 | C11 | 179.9° | 179.8° |
| C15 | C10 | C8 | N7 | 163.2° | 175.0° |
| C15 | C10 | C11 | C12 | 0.4° | 0.0° |
| C15 | C10 | C11 | H3 | 179.5° | 180.0° |
| C10 | C15 | C14 | H5 | 179.8° | 179.7° |
| C14 | C13 | C12 | H4 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 1.5° | 0.3° |
| C14 | C13 | C12 | C2 | 178.6° | 180.0° |
| C13 | C14 | C15 | H6 | 179.8° | 179.9° |
| C10 | C8 | N7 | N6 | 179.8° | 180.0° |
| C8 | C10 | C11 | C12 | 179.7° | 179.8° |
| C8 | C10 | C11 | H3 | 0.3° | 0.2° |
| C8 | C10 | C15 | H6 | 0.5° | 0.3° |
| C10 | C8 | C9 | H7 | 0.2° | 0.3° |
| N7 | C8 | C10 | C11 | 16.6° | 5.2° |
| N7 | C8 | C9 | H7 | 179.1° | 180.0° |
| C10 | C11 | C12 | C13 | 1.3° | 0.3° |
| C10 | C11 | C12 | H3 | 180.0° | 180.0° |
| C10 | C11 | C12 | C2 | 178.5° | 180.0° |
| C11 | C10 | C15 | H6 | 179.7° | 179.9° |
| C13 | C12 | C11 | C2 | 177.2° | 179.7° |
| C13 | C12 | C2 | N8 | 26.5° | 0.3° |
| C13 | C12 | C2 | O7 | 151.4° | 180.0° |
| C13 | C12 | C11 | H3 | 178.6° | 179.7° |
| C12 | C13 | C14 | H5 | 179.2° | 180.0° |
| C11 | C12 | C2 | N8 | 156.5° | 180.0° |
| C11 | C12 | C2 | O7 | 25.6° | 0.3° |
| C11 | C12 | C13 | H4 | 178.5° | 179.8° |
| C12 | C2 | N8 | O7 | 177.9° | 179.7° |
| C12 | C2 | N8 | H1 | 177.9° | 179.8° |
| C12 | C2 | N8 | H2 | 2.1° | 0.3° |
| C2 | C12 | C11 | H3 | 1.5° | 0.0° |
| C2 | C12 | C13 | H4 | 1.4° | 0.1° |
| C2 | N8 | H1 | H2 | 180.0° | 179.9° |
| O7 | C2 | N8 | H1 | 0.0° | 0.0° |
| O7 | C2 | N8 | H2 | 180.0° | 180.0° |
| H4 | C13 | C14 | H5 | 0.7° | 0.1° |
| H5 | C14 | C15 | H6 | 0.2° | 0.0° |
