PD8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.22Å | 1.23Å | |
| C2 | N3 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C23 | sing | 1.47Å | 1.48Å | Aromatic |
| N3 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| N3 | H3 | sing | 1.02Å | 1.02Å | |
| C4 | N5 | sing | 1.37Å | 1.36Å | |
| C4 | N6 | doub | 1.31Å | 1.31Å | Aromatic |
| N5 | H5N1 | sing | 0.99Å | 1.02Å | |
| N5 | H5N2 | sing | 0.99Å | 1.02Å | |
| N6 | C7 | sing | 1.40Å | 1.36Å | Aromatic |
| C7 | N8 | doub | 1.35Å | 1.38Å | Aromatic |
| C7 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| N8 | C9 | sing | 1.35Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.49Å | 1.52Å | |
| C10 | N22 | sing | 1.35Å | 1.33Å | Aromatic |
| C11 | N12 | sing | 1.44Å | 1.47Å | |
| C11 | H111 | sing | 1.10Å | 1.12Å | |
| C11 | H112 | sing | 1.10Å | 1.11Å | |
| N12 | C13 | sing | 1.39Å | 1.44Å | |
| N12 | H12 | sing | 1.01Å | 1.02Å | |
| C13 | C14 | doub | 1.41Å | 1.42Å | Aromatic |
| C13 | C21 | sing | 1.41Å | 1.45Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.45Å | 1.48Å | |
| C16 | C20 | sing | 1.40Å | 1.42Å | Aromatic |
| C17 | O19 | doub | 1.24Å | 1.21Å | |
| C17 | O27 | sing | 1.36Å | 1.42Å | |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| N22 | C23 | doub | 1.35Å | 1.35Å | Aromatic |
| P23 | O24 | sing | 1.62Å | 1.52Å | |
| P23 | O25 | doub | 1.50Å | 1.50Å | |
| P23 | O26 | sing | 1.62Å | 1.60Å | |
| P23 | O27 | sing | 1.62Å | 1.61Å | |
| HO1 | O26 | sing | 0.98Å | 0.95Å | |
| HO2 | O24 | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | N3 | 120.6° | 125.1° |
| O1 | C2 | C23 | 126.8° | 121.1° |
| N3 | C2 | C23 | 112.6° | 113.7° |
| C2 | N3 | C4 | 123.1° | 124.3° |
| C2 | N3 | H3 | 118.4° | 117.7° |
| C2 | C23 | C7 | 119.2° | 119.2° |
| C2 | C23 | N22 | 116.9° | 117.2° |
| C4 | N3 | H3 | 118.5° | 117.9° |
| N3 | C4 | N5 | 114.2° | 115.8° |
| N3 | C4 | N6 | 124.1° | 121.7° |
| N5 | C4 | N6 | 121.7° | 122.5° |
| C4 | N5 | H5N1 | 114.2° | 118.4° |
| C4 | N5 | H5N2 | 121.7° | 118.3° |
| C4 | N6 | C7 | 117.8° | 118.1° |
| H5N1 | N5 | H5N2 | 124.1° | 123.3° |
| N6 | C7 | N8 | 122.2° | 116.7° |
| N6 | C7 | C23 | 123.2° | 122.8° |
| N8 | C7 | C23 | 114.6° | 120.4° |
| C7 | N8 | C9 | 121.8° | 116.5° |
| C7 | C23 | N22 | 124.0° | 123.6° |
| N8 | C9 | C10 | 119.9° | 122.2° |
| N8 | C9 | H9 | 120.1° | 115.5° |
| C10 | C9 | H9 | 120.0° | 122.3° |
| C9 | C10 | C11 | 123.5° | 120.5° |
| C9 | C10 | N22 | 118.4° | 122.0° |
| C11 | C10 | N22 | 118.0° | 117.5° |
| C10 | C11 | N12 | 114.0° | 112.4° |
| C10 | C11 | H111 | 110.5° | 111.3° |
| C10 | C11 | H112 | 110.6° | 111.6° |
| C10 | N22 | C23 | 121.2° | 115.3° |
| N12 | C11 | H111 | 110.6° | 107.4° |
| N12 | C11 | H112 | 110.5° | 107.1° |
| C11 | N12 | C13 | 117.7° | 123.8° |
| C11 | N12 | H12 | 121.2° | 118.2° |
| H111 | C11 | H112 | 99.7° | 106.6° |
| C13 | N12 | H12 | 121.2° | 118.0° |
| N12 | C13 | C14 | 122.5° | 120.8° |
| N12 | C13 | C21 | 119.0° | 120.8° |
| C14 | C13 | C21 | 118.5° | 118.3° |
| C13 | C14 | C15 | 119.3° | 120.8° |
| C13 | C14 | H14 | 120.3° | 119.7° |
| C13 | C21 | C20 | 121.7° | 120.8° |
| C13 | C21 | H21 | 119.2° | 119.7° |
| C15 | C14 | H14 | 120.3° | 119.4° |
| C14 | C15 | C16 | 121.8° | 120.0° |
| C14 | C15 | H15 | 119.1° | 119.4° |
| C16 | C15 | H15 | 119.1° | 120.6° |
| C15 | C16 | C17 | 117.8° | 120.0° |
| C15 | C16 | C20 | 120.0° | 120.0° |
| C17 | C16 | C20 | 122.1° | 120.0° |
| C16 | C17 | O19 | 122.1° | 125.0° |
| C16 | C17 | O27 | 111.2° | 112.0° |
| C16 | C20 | C21 | 118.7° | 120.0° |
| C16 | C20 | H20 | 120.7° | 120.6° |
| O19 | C17 | O27 | 126.6° | 123.0° |
| C17 | O27 | P23 | 120.0° | 125.8° |
| C21 | C20 | H20 | 120.6° | 119.3° |
| C20 | C21 | H21 | 119.2° | 119.5° |
| O24 | P23 | O25 | 110.6° | 115.0° |
| O24 | P23 | O26 | 109.7° | 103.4° |
| O24 | P23 | O27 | 112.3° | 103.0° |
| P23 | O24 | HO2 | 109.5° | 118.9° |
| O25 | P23 | O26 | 109.3° | 115.4° |
| O25 | P23 | O27 | 108.7° | 114.8° |
| O26 | P23 | O27 | 106.1° | 103.6° |
| P23 | O26 | HO1 | 109.5° | 119.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | N3 | C23 | 179.8° | 179.9° |
| O1 | C2 | N3 | C4 | 179.2° | 179.9° |
| O1 | C2 | N3 | H3 | 0.8° | 0.0° |
| O1 | C2 | C23 | C7 | 178.6° | 179.9° |
| O1 | C2 | C23 | N22 | 1.6° | 0.1° |
| C2 | N3 | C4 | H3 | 180.0° | 179.9° |
| C2 | N3 | C4 | N5 | 179.5° | 179.9° |
| C2 | N3 | C4 | N6 | 0.3° | 0.0° |
| N3 | C2 | C23 | C7 | 1.2° | 0.0° |
| N3 | C2 | C23 | N22 | 178.6° | 180.0° |
| C23 | C2 | N3 | C4 | 0.6° | 0.0° |
| C23 | C2 | N3 | H3 | 179.4° | 179.9° |
| C2 | C23 | C7 | N6 | 1.1° | 0.0° |
| C2 | C23 | C7 | N8 | 178.3° | 180.0° |
| C2 | C23 | C7 | N22 | 179.9° | 180.0° |
| C2 | C23 | N22 | C10 | 179.9° | 180.0° |
| N3 | C4 | N5 | N6 | 179.2° | 180.0° |
| N3 | C4 | N5 | H5N1 | 180.0° | 126.8° |
| N3 | C4 | N5 | H5N2 | 0.8° | 53.2° |
| N3 | C4 | N6 | C7 | 0.5° | 0.0° |
| H3 | N3 | C4 | N5 | 0.5° | 0.1° |
| H3 | N3 | C4 | N6 | 179.7° | 179.9° |
| C4 | N5 | H5N1 | H5N2 | 179.2° | 180.0° |
| N5 | C4 | N6 | C7 | 179.7° | 180.0° |
| N6 | C4 | N5 | H5N1 | 0.8° | 53.2° |
| N6 | C4 | N5 | H5N2 | 180.0° | 126.8° |
| C4 | N6 | C7 | N8 | 179.2° | 180.0° |
| C4 | N6 | C7 | C23 | 0.2° | 0.0° |
| N6 | C7 | N8 | C23 | 179.5° | 180.0° |
| N6 | C7 | N8 | C9 | 178.9° | 180.0° |
| N6 | C7 | C23 | N22 | 178.7° | 180.0° |
| C7 | N8 | C9 | C10 | 0.1° | 0.0° |
| C7 | N8 | C9 | H9 | 179.9° | 180.0° |
| N8 | C7 | C23 | N22 | 1.8° | 0.0° |
| C23 | C7 | N8 | C9 | 1.7° | 0.0° |
| C7 | C23 | N22 | C10 | 0.0° | 0.0° |
| N8 | C9 | C10 | H9 | 180.0° | 180.0° |
| N8 | C9 | C10 | C11 | 179.3° | 179.8° |
| N8 | C9 | C10 | N22 | 1.9° | 0.0° |
| C9 | C10 | C11 | N22 | 178.8° | 179.8° |
| C9 | C10 | C11 | N12 | 47.2° | 90.0° |
| C9 | C10 | C11 | H111 | 78.1° | 149.5° |
| C9 | C10 | C11 | H112 | 172.4° | 30.4° |
| C9 | C10 | N22 | C23 | 1.9° | 0.0° |
| H9 | C9 | C10 | C11 | 0.7° | 0.1° |
| H9 | C9 | C10 | N22 | 178.1° | 179.9° |
| C10 | C11 | N12 | H111 | 125.2° | 122.8° |
| C10 | C11 | N12 | H112 | 125.3° | 123.0° |
| C10 | C11 | H111 | H112 | 116.4° | 122.0° |
| C10 | C11 | N12 | C13 | 101.7° | 177.3° |
| C10 | C11 | N12 | H12 | 78.3° | 2.6° |
| C11 | C10 | N22 | C23 | 179.2° | 179.8° |
| N22 | C10 | C11 | N12 | 134.0° | 90.2° |
| N22 | C10 | C11 | H111 | 100.7° | 30.3° |
| N22 | C10 | C11 | H112 | 8.8° | 149.4° |
| N12 | C11 | H111 | H112 | 116.4° | 114.6° |
| C11 | N12 | C13 | H12 | 180.0° | 180.0° |
| C11 | N12 | C13 | C14 | 171.5° | 180.0° |
| C11 | N12 | C13 | C21 | 9.2° | 0.1° |
| H111 | C11 | N12 | C13 | 23.5° | 59.9° |
| H111 | C11 | N12 | H12 | 156.5° | 120.1° |
| H112 | C11 | N12 | C13 | 133.0° | 54.3° |
| H112 | C11 | N12 | H12 | 47.0° | 125.7° |
| N12 | C13 | C14 | C21 | 179.3° | 180.0° |
| N12 | C13 | C14 | C15 | 179.7° | 180.0° |
| N12 | C13 | C14 | H14 | 0.3° | 0.1° |
| N12 | C13 | C21 | C20 | 179.8° | 179.9° |
| N12 | C13 | C21 | H21 | 0.2° | 0.1° |
| H12 | N12 | C13 | C14 | 8.5° | 0.1° |
| H12 | N12 | C13 | C21 | 170.8° | 179.9° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.5° | 0.0° |
| C13 | C14 | C15 | H15 | 179.5° | 180.0° |
| C14 | C13 | C21 | C20 | 0.5° | 0.0° |
| C14 | C13 | C21 | H21 | 179.5° | 179.9° |
| C21 | C13 | C14 | C15 | 0.5° | 0.0° |
| C21 | C13 | C14 | H14 | 179.6° | 180.0° |
| C13 | C21 | C20 | C16 | 0.6° | 0.0° |
| C13 | C21 | C20 | H21 | 180.0° | 180.0° |
| C13 | C21 | C20 | H20 | 179.4° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 179.0° | 180.0° |
| C14 | C15 | C16 | C20 | 0.5° | 0.0° |
| H14 | C14 | C15 | C16 | 179.6° | 180.0° |
| H14 | C14 | C15 | H15 | 0.5° | 0.1° |
| C15 | C16 | C17 | C20 | 178.5° | 180.0° |
| C15 | C16 | C17 | O19 | 170.9° | 0.0° |
| C15 | C16 | C17 | O27 | 11.4° | 179.9° |
| C15 | C16 | C20 | C21 | 0.6° | 0.0° |
| C15 | C16 | C20 | H20 | 179.4° | 180.0° |
| H15 | C15 | C16 | C17 | 0.9° | 0.1° |
| H15 | C15 | C16 | C20 | 179.5° | 180.0° |
| C16 | C17 | O19 | O27 | 177.4° | 180.0° |
| C17 | C16 | C20 | C21 | 179.0° | 179.9° |
| C17 | C16 | C20 | H20 | 1.0° | 0.0° |
| C16 | C17 | O27 | P23 | 171.7° | 180.0° |
| C20 | C16 | C17 | O19 | 10.6° | 179.9° |
| C20 | C16 | C17 | O27 | 167.1° | 0.1° |
| C16 | C20 | C21 | H20 | 180.0° | 179.9° |
| C16 | C20 | C21 | H21 | 179.4° | 179.9° |
| O19 | C17 | O27 | P23 | 5.9° | 0.1° |
| C17 | O27 | P23 | O24 | 33.7° | 174.2° |
| C17 | O27 | P23 | O25 | 89.0° | 60.0° |
| C17 | O27 | P23 | O26 | 153.6° | 66.8° |
| H20 | C20 | C21 | H21 | 0.6° | 0.0° |
| O24 | P23 | O25 | O26 | 120.9° | 120.3° |
| O24 | P23 | O25 | O27 | 123.8° | 119.3° |
| O24 | P23 | O26 | O27 | 121.5° | 107.1° |
| O24 | P23 | O26 | HO1 | 124.9° | 77.8° |
| O25 | P23 | O26 | O27 | 117.1° | 126.4° |
| O25 | P23 | O26 | HO1 | 3.5° | 48.7° |
| O25 | P23 | O24 | HO2 | 178.1° | 48.1° |
| O26 | P23 | O24 | HO2 | 61.3° | 78.5° |
| O27 | P23 | O26 | HO1 | 113.5° | 175.1° |
| O27 | P23 | O24 | HO2 | 56.4° | 173.8° |
