P1S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C1 | C5 | sing | 1.53Å | 1.53Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12A | sing | 1.09Å | 1.10Å | |
| O1 | C2 | sing | 1.37Å | 1.40Å | |
| C2 | C3 | sing | 1.38Å | 1.46Å | Aromatic |
| C2 | C6 | doub | 1.39Å | 1.44Å | Aromatic |
| C3 | C4 | sing | 1.50Å | 1.55Å | |
| C3 | C9 | doub | 1.39Å | 1.43Å | Aromatic |
| C4 | C5 | sing | 1.54Å | 1.59Å | |
| C4 | O2 | sing | 1.44Å | 1.43Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C11 | sing | 1.52Å | 1.52Å | |
| C5 | O5 | sing | 1.43Å | 1.44Å | |
| C6 | C7 | sing | 1.38Å | 1.44Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.43Å | Aromatic |
| C7 | C17 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.38Å | 1.42Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| O2 | C10 | sing | 1.35Å | 1.38Å | |
| C10 | C11 | sing | 1.40Å | 1.43Å | Aromatic |
| C10 | C12 | doub | 1.40Å | 1.43Å | Aromatic |
| C11 | C15 | doub | 1.39Å | 1.43Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.40Å | 1.43Å | Aromatic |
| C13 | O3 | sing | 1.36Å | 1.39Å | |
| C14 | C15 | sing | 1.39Å | 1.44Å | Aromatic |
| C14 | O4 | sing | 1.35Å | 1.39Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| O3 | C16 | sing | 1.44Å | 1.44Å | |
| C16 | O4 | sing | 1.44Å | 1.45Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C17 | O6 | sing | 1.43Å | 1.45Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C5 | 110.6° | 109.2° |
| O1 | C1 | H11 | 108.9° | 109.5° |
| O1 | C1 | H12A | 109.1° | 109.5° |
| C1 | O1 | C2 | 112.2° | 106.6° |
| C5 | C1 | H11 | 108.9° | 109.5° |
| C5 | C1 | H12A | 109.1° | 109.5° |
| C1 | C5 | C4 | 114.3° | 109.3° |
| C1 | C5 | C11 | 116.4° | 109.7° |
| C1 | C5 | O5 | 108.2° | 112.1° |
| H11 | C1 | H12A | 110.3° | 109.6° |
| O1 | C2 | C3 | 120.7° | 121.9° |
| O1 | C2 | C6 | 121.3° | 118.2° |
| C3 | C2 | C6 | 118.0° | 119.9° |
| C2 | C3 | C4 | 119.7° | 122.3° |
| C2 | C3 | C9 | 120.0° | 119.5° |
| C2 | C6 | C7 | 121.7° | 120.3° |
| C2 | C6 | H6 | 119.1° | 119.9° |
| C4 | C3 | C9 | 120.2° | 118.2° |
| C3 | C4 | C5 | 112.1° | 111.0° |
| C3 | C4 | O2 | 103.3° | 109.4° |
| C3 | C4 | H4 | 111.4° | 110.7° |
| C3 | C9 | C8 | 120.5° | 120.4° |
| C3 | C9 | H9 | 119.8° | 119.8° |
| C5 | C4 | O2 | 108.0° | 103.9° |
| C5 | C4 | H4 | 106.9° | 110.8° |
| C4 | C5 | C11 | 100.8° | 101.7° |
| C4 | C5 | O5 | 111.9° | 111.9° |
| O2 | C4 | H4 | 115.2° | 110.8° |
| C4 | O2 | C10 | 110.4° | 109.3° |
| C11 | C5 | O5 | 104.7° | 111.5° |
| C5 | C11 | C10 | 109.8° | 107.4° |
| C5 | C11 | C15 | 128.9° | 128.9° |
| C5 | O5 | HO5 | 109.5° | 106.8° |
| C7 | C6 | H6 | 119.1° | 119.8° |
| C6 | C7 | C8 | 119.0° | 119.8° |
| C6 | C7 | C17 | 121.6° | 120.1° |
| C8 | C7 | C17 | 119.5° | 120.1° |
| C7 | C8 | C9 | 120.7° | 120.1° |
| C7 | C8 | H8 | 119.7° | 120.0° |
| C7 | C17 | O6 | 108.5° | 109.5° |
| C7 | C17 | H171 | 110.0° | 109.5° |
| C7 | C17 | H172 | 109.8° | 109.5° |
| C9 | C8 | H8 | 119.6° | 119.9° |
| C8 | C9 | H9 | 119.7° | 119.8° |
| O2 | C10 | C11 | 110.9° | 111.4° |
| O2 | C10 | C12 | 126.2° | 127.1° |
| C11 | C10 | C12 | 122.9° | 121.5° |
| C10 | C11 | C15 | 121.3° | 123.7° |
| C10 | C12 | C13 | 115.7° | 115.1° |
| C10 | C12 | H12 | 122.1° | 122.5° |
| C11 | C15 | C14 | 115.7° | 114.6° |
| C11 | C15 | H15 | 122.1° | 122.7° |
| C13 | C12 | H12 | 122.2° | 122.5° |
| C12 | C13 | C14 | 122.1° | 122.7° |
| C12 | C13 | O3 | 128.6° | 128.6° |
| C14 | C13 | O3 | 109.3° | 108.7° |
| C13 | C14 | C15 | 122.3° | 122.3° |
| C13 | C14 | O4 | 108.5° | 108.8° |
| C13 | O3 | C16 | 107.4° | 105.6° |
| C15 | C14 | O4 | 129.1° | 128.8° |
| C14 | C15 | H15 | 122.1° | 122.7° |
| C14 | O4 | C16 | 107.4° | 105.5° |
| O3 | C16 | O4 | 107.3° | 104.0° |
| O3 | C16 | H161 | 110.7° | 110.5° |
| O3 | C16 | H162 | 110.2° | 110.5° |
| O4 | C16 | H161 | 110.7° | 110.5° |
| O4 | C16 | H162 | 110.2° | 110.6° |
| H161 | C16 | H162 | 107.8° | 110.5° |
| O6 | C17 | H171 | 110.0° | 109.4° |
| O6 | C17 | H172 | 109.8° | 109.5° |
| C17 | O6 | HO6 | 109.5° | 106.8° |
| H171 | C17 | H172 | 108.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C5 | H11 | 119.6° | 119.9° |
| O1 | C1 | C5 | H12A | 120.0° | 119.9° |
| O1 | C1 | H11 | H12A | 119.7° | 120.2° |
| C1 | O1 | C2 | C3 | 38.5° | 39.5° |
| C1 | O1 | C2 | C6 | 141.7° | 142.0° |
| O1 | C1 | C5 | C4 | 51.7° | 63.6° |
| O1 | C1 | C5 | C11 | 65.3° | 174.4° |
| O1 | C1 | C5 | O5 | 177.1° | 61.1° |
| C5 | C1 | H11 | H12A | 119.7° | 120.2° |
| C5 | C1 | O1 | C2 | 64.2° | 70.2° |
| C1 | C5 | C4 | C3 | 14.0° | 24.2° |
| C1 | C5 | C4 | C11 | 125.7° | 116.0° |
| C1 | C5 | C4 | O5 | 123.5° | 124.8° |
| C1 | C5 | C4 | O2 | 127.1° | 93.3° |
| C1 | C5 | C4 | H4 | 108.4° | 147.6° |
| C1 | C5 | C11 | O5 | 119.5° | 124.9° |
| C1 | C5 | C11 | C10 | 125.3° | 102.2° |
| C1 | C5 | C11 | C15 | 55.1° | 78.6° |
| C1 | C5 | O5 | HO5 | 78.2° | 62.1° |
| H11 | C1 | O1 | C2 | 55.4° | 169.9° |
| H11 | C1 | C5 | C4 | 67.8° | 176.5° |
| H11 | C1 | C5 | C11 | 175.1° | 65.7° |
| H11 | C1 | C5 | O5 | 57.6° | 58.8° |
| H12A | C1 | O1 | C2 | 175.8° | 49.7° |
| H12A | C1 | C5 | C4 | 171.7° | 56.2° |
| H12A | C1 | C5 | C11 | 54.6° | 54.5° |
| H12A | C1 | C5 | O5 | 62.9° | 179.1° |
| O1 | C2 | C3 | C6 | 179.8° | 178.5° |
| O1 | C2 | C3 | C4 | 0.5° | 2.0° |
| O1 | C2 | C3 | C9 | 179.6° | 178.1° |
| O1 | C2 | C6 | C7 | 179.6° | 178.0° |
| O1 | C2 | C6 | H6 | 0.4° | 0.2° |
| C2 | C3 | C4 | C9 | 179.1° | 179.8° |
| C2 | C3 | C4 | C5 | 11.5° | 5.0° |
| C2 | C3 | C4 | O2 | 104.5° | 119.0° |
| C2 | C3 | C4 | H4 | 131.3° | 118.6° |
| C3 | C2 | C6 | C7 | 0.2° | 0.6° |
| C3 | C2 | C6 | H6 | 179.8° | 178.8° |
| C2 | C3 | C9 | C8 | 0.1° | 0.1° |
| C2 | C3 | C9 | H9 | 179.9° | 179.9° |
| C6 | C2 | C3 | C4 | 179.3° | 179.4° |
| C6 | C2 | C3 | C9 | 0.2° | 0.4° |
| C2 | C6 | C7 | H6 | 180.0° | 178.1° |
| C2 | C6 | C7 | C8 | 0.1° | 0.6° |
| C2 | C6 | C7 | C17 | 179.9° | 179.8° |
| C3 | C4 | C5 | O2 | 113.1° | 117.5° |
| C3 | C4 | C5 | H4 | 122.3° | 123.5° |
| C3 | C4 | O2 | H4 | 121.7° | 122.3° |
| C3 | C4 | C5 | C11 | 111.7° | 140.2° |
| C3 | C4 | C5 | O5 | 137.5° | 100.7° |
| C4 | C3 | C9 | C8 | 179.2° | 179.7° |
| C4 | C3 | C9 | H9 | 0.8° | 0.3° |
| C3 | C4 | O2 | C10 | 117.5° | 143.9° |
| C9 | C3 | C4 | C5 | 169.4° | 174.9° |
| C9 | C3 | C4 | O2 | 74.6° | 60.8° |
| C9 | C3 | C4 | H4 | 49.7° | 61.6° |
| C3 | C9 | C8 | C7 | 0.0° | 0.0° |
| C3 | C9 | C8 | H9 | 180.0° | 180.0° |
| C3 | C9 | C8 | H8 | 179.9° | 179.9° |
| C5 | C4 | O2 | H4 | 119.4° | 119.1° |
| C4 | C5 | C11 | O5 | 116.3° | 119.4° |
| C5 | C4 | O2 | C10 | 1.3° | 25.3° |
| C4 | C5 | C11 | C10 | 1.0° | 13.5° |
| C4 | C5 | C11 | C15 | 179.4° | 165.7° |
| C4 | C5 | O5 | HO5 | 48.6° | 174.6° |
| O2 | C4 | C5 | C11 | 1.4° | 22.7° |
| O2 | C4 | C5 | O5 | 109.4° | 141.9° |
| C4 | O2 | C10 | C11 | 0.7° | 17.5° |
| C4 | O2 | C10 | C12 | 179.2° | 162.6° |
| H4 | C4 | C5 | C11 | 125.9° | 96.4° |
| H4 | C4 | C5 | O5 | 15.1° | 22.8° |
| H4 | C4 | O2 | C10 | 120.8° | 93.8° |
| C5 | C11 | C10 | O2 | 0.3° | 1.5° |
| C5 | C11 | C10 | C15 | 179.7° | 179.2° |
| C5 | C11 | C10 | C12 | 179.8° | 178.6° |
| C5 | C11 | C15 | C14 | 179.9° | 178.7° |
| C5 | C11 | C15 | H15 | 0.1° | 1.3° |
| C11 | C5 | O5 | HO5 | 157.0° | 61.4° |
| O5 | C5 | C11 | C10 | 115.3° | 132.9° |
| O5 | C5 | C11 | C15 | 64.4° | 46.2° |
| C6 | C7 | C8 | C17 | 179.8° | 179.7° |
| C6 | C7 | C8 | C9 | 0.0° | 0.3° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| C6 | C7 | C17 | O6 | 94.4° | 90.3° |
| C6 | C7 | C17 | H171 | 145.2° | 149.7° |
| C6 | C7 | C17 | H172 | 25.6° | 29.7° |
| H6 | C6 | C7 | C8 | 179.9° | 178.7° |
| H6 | C6 | C7 | C17 | 0.1° | 1.7° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C8 | C7 | C17 | O6 | 85.4° | 90.0° |
| C8 | C7 | C17 | H171 | 35.0° | 29.9° |
| C8 | C7 | C17 | H172 | 154.6° | 149.9° |
| C17 | C7 | C8 | C9 | 179.8° | 179.9° |
| C17 | C7 | C8 | H8 | 0.2° | 0.2° |
| C7 | C17 | O6 | H171 | 120.4° | 120.0° |
| C7 | C17 | O6 | H172 | 120.0° | 120.0° |
| C7 | C17 | H171 | H172 | 120.3° | 120.1° |
| C7 | C17 | O6 | HO6 | 178.1° | 180.0° |
| H8 | C8 | C9 | H9 | 0.0° | 0.1° |
| O2 | C10 | C11 | C12 | 179.9° | 179.9° |
| O2 | C10 | C11 | C15 | 180.0° | 179.3° |
| O2 | C10 | C12 | C13 | 179.8° | 179.5° |
| O2 | C10 | C12 | H12 | 0.2° | 0.5° |
| C11 | C10 | C12 | C13 | 0.1° | 0.4° |
| C11 | C10 | C12 | H12 | 179.9° | 179.6° |
| C10 | C11 | C15 | C14 | 0.3° | 0.3° |
| C10 | C11 | C15 | H15 | 179.8° | 179.7° |
| C12 | C10 | C11 | C15 | 0.1° | 0.6° |
| C10 | C12 | C13 | H12 | 180.0° | 180.0° |
| C10 | C12 | C13 | C14 | 0.2° | 0.0° |
| C10 | C12 | C13 | O3 | 179.8° | 180.0° |
| C11 | C15 | C14 | C13 | 0.2° | 0.0° |
| C11 | C15 | C14 | H15 | 180.0° | 179.9° |
| C11 | C15 | C14 | O4 | 179.7° | 180.0° |
| C12 | C13 | C14 | O3 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.2° |
| C12 | C13 | C14 | O4 | 180.0° | 179.9° |
| C12 | C13 | O3 | C16 | 180.0° | 163.5° |
| H12 | C12 | C13 | C14 | 179.8° | 179.9° |
| H12 | C12 | C13 | O3 | 0.2° | 0.0° |
| C13 | C14 | C15 | O4 | 179.9° | 180.0° |
| C13 | C14 | C15 | H15 | 179.9° | 179.9° |
| C14 | C13 | O3 | C16 | 0.0° | 16.5° |
| C13 | C14 | O4 | C16 | 0.0° | 16.8° |
| O3 | C13 | C14 | C15 | 179.9° | 179.8° |
| O3 | C13 | C14 | O4 | 0.0° | 0.2° |
| C13 | O3 | C16 | O4 | 0.0° | 26.1° |
| C13 | O3 | C16 | H161 | 120.8° | 92.6° |
| C13 | O3 | C16 | H162 | 120.0° | 144.8° |
| C15 | C14 | O4 | C16 | 179.9° | 163.2° |
| O4 | C14 | C15 | H15 | 0.2° | 0.1° |
| C14 | O4 | C16 | O3 | 0.0° | 26.1° |
| C14 | O4 | C16 | H161 | 120.8° | 92.5° |
| C14 | O4 | C16 | H162 | 120.0° | 144.8° |
| O3 | C16 | O4 | H161 | 120.9° | 118.6° |
| O3 | C16 | O4 | H162 | 120.0° | 118.7° |
| O3 | C16 | H161 | H162 | 120.6° | 122.6° |
| O4 | C16 | H161 | H162 | 120.6° | 122.7° |
| O6 | C17 | H171 | H172 | 120.3° | 120.0° |
| H171 | C17 | O6 | HO6 | 61.5° | 60.0° |
| H172 | C17 | O6 | HO6 | 58.1° | 59.9° |
