YS4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | P1 | doub | 1.48Å | 1.52Å | |
| O2 | P1 | sing | 1.61Å | 1.54Å | |
| P1 | O3 | sing | 1.61Å | 1.59Å | |
| P1 | C13 | sing | 1.82Å | 1.82Å | |
| C14 | N2 | doub | 1.32Å | 1.36Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C12 | sing | 1.32Å | 1.38Å | Aromatic |
| C15 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | N1 | sing | 1.47Å | 1.49Å | |
| C13 | P2 | sing | 1.82Å | 1.83Å | |
| O5 | P2 | doub | 1.48Å | 1.54Å | |
| C6 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C9 | sing | 1.39Å | 1.33Å | Aromatic |
| C12 | N1 | sing | 1.39Å | 1.35Å | |
| C12 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.46Å | |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| P2 | O6 | sing | 1.61Å | 1.53Å | |
| P2 | O7 | sing | 1.61Å | 1.53Å | |
| C9 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | O1 | sing | 1.36Å | 1.41Å | |
| C4 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.43Å | Aromatic |
| O1 | C2 | sing | 1.43Å | 1.35Å | |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| O6 | H1 | sing | 0.97Å | 0.95Å | |
| O7 | H2 | sing | 0.97Å | 0.95Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | H4 | sing | 0.97Å | 0.95Å | |
| O2 | H5 | sing | 0.97Å | 0.95Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | P1 | O2 | 109.3° | 109.5° |
| O4 | P1 | O3 | 113.6° | 109.5° |
| O4 | P1 | C13 | 113.8° | 109.5° |
| O2 | P1 | O3 | 106.2° | 109.5° |
| O2 | P1 | C13 | 108.7° | 109.5° |
| P1 | O2 | H5 | 109.5° | 114.0° |
| O3 | P1 | C13 | 104.9° | 109.5° |
| P1 | O3 | H4 | 109.5° | 114.0° |
| P1 | C13 | N1 | 109.9° | 109.5° |
| P1 | C13 | P2 | 112.2° | 109.5° |
| P1 | C13 | H3 | 108.3° | 109.5° |
| N2 | C14 | C15 | 118.9° | 121.0° |
| C14 | N2 | C12 | 120.2° | 121.9° |
| N2 | C14 | H8 | 120.6° | 119.5° |
| C14 | C15 | C10 | 123.1° | 119.1° |
| C15 | C14 | H8 | 120.5° | 119.5° |
| C14 | C15 | H9 | 118.5° | 120.4° |
| N2 | C12 | N1 | 118.5° | 119.6° |
| N2 | C12 | C11 | 120.3° | 120.7° |
| C15 | C10 | C11 | 117.5° | 118.3° |
| C15 | C10 | C9 | 119.7° | 120.8° |
| C10 | C15 | H9 | 118.5° | 120.4° |
| N1 | C13 | P2 | 105.6° | 109.5° |
| C13 | N1 | C12 | 124.5° | 120.0° |
| N1 | C13 | H3 | 112.6° | 109.5° |
| C13 | N1 | H6 | 105.6° | 120.0° |
| C13 | P2 | O5 | 109.2° | 109.4° |
| C13 | P2 | O6 | 110.5° | 109.5° |
| C13 | P2 | O7 | 107.7° | 109.5° |
| P2 | C13 | H3 | 108.2° | 109.4° |
| O5 | P2 | O6 | 109.0° | 109.5° |
| O5 | P2 | O7 | 115.5° | 109.5° |
| C5 | C6 | C9 | 119.4° | 120.0° |
| C6 | C5 | C4 | 123.4° | 120.0° |
| C5 | C6 | H10 | 120.3° | 120.1° |
| C6 | C5 | H11 | 118.3° | 120.0° |
| C6 | C9 | C10 | 121.0° | 120.1° |
| C6 | C9 | C8 | 118.7° | 119.9° |
| C9 | C6 | H10 | 120.3° | 120.0° |
| N1 | C12 | C11 | 120.8° | 119.6° |
| C12 | N1 | H6 | 105.6° | 120.0° |
| C12 | C11 | C10 | 119.9° | 118.9° |
| C12 | C11 | H7 | 120.1° | 120.5° |
| C11 | C10 | C9 | 122.7° | 120.8° |
| C10 | C11 | H7 | 120.0° | 120.6° |
| C10 | C9 | C8 | 120.3° | 120.1° |
| C5 | C4 | O1 | 116.6° | 119.9° |
| C5 | C4 | C7 | 118.0° | 120.2° |
| C4 | C5 | H11 | 118.3° | 120.0° |
| O6 | P2 | O7 | 104.8° | 109.5° |
| P2 | O6 | H1 | 109.5° | 114.0° |
| P2 | O7 | H2 | 109.5° | 114.0° |
| C9 | C8 | C7 | 122.9° | 120.0° |
| C9 | C8 | H12 | 118.5° | 120.0° |
| O1 | C4 | C7 | 125.4° | 119.9° |
| C4 | O1 | C2 | 117.1° | 117.0° |
| C4 | C7 | C8 | 117.4° | 120.0° |
| C4 | C7 | H13 | 121.3° | 120.0° |
| C7 | C8 | H12 | 118.5° | 120.0° |
| C8 | C7 | H13 | 121.3° | 120.0° |
| O1 | C2 | C1 | 109.9° | 109.4° |
| O1 | C2 | C3 | 101.5° | 109.5° |
| O1 | C2 | H14 | 115.4° | 109.4° |
| C1 | C2 | C3 | 104.3° | 109.5° |
| C1 | C2 | H14 | 112.6° | 109.5° |
| C2 | C1 | H15 | 109.5° | 109.5° |
| C2 | C1 | H16 | 109.5° | 109.4° |
| C2 | C1 | H17 | 109.5° | 109.5° |
| C3 | C2 | H14 | 112.0° | 109.5° |
| C2 | C3 | H18 | 109.5° | 109.5° |
| C2 | C3 | H19 | 109.5° | 109.5° |
| C2 | C3 | H20 | 109.5° | 109.5° |
| H15 | C1 | H16 | 109.5° | 109.5° |
| H15 | C1 | H17 | 109.5° | 109.5° |
| H16 | C1 | H17 | 109.5° | 109.4° |
| H18 | C3 | H19 | 109.5° | 109.4° |
| H18 | C3 | H20 | 109.4° | 109.4° |
| H19 | C3 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | P1 | O2 | O3 | 122.9° | 120.0° |
| O4 | P1 | O2 | C13 | 124.8° | 120.0° |
| O4 | P1 | O3 | C13 | 124.9° | 120.0° |
| O4 | P1 | C13 | N1 | 174.8° | 60.0° |
| O4 | P1 | C13 | P2 | 57.7° | 60.0° |
| O4 | P1 | C13 | H3 | 61.7° | 180.0° |
| O4 | P1 | O3 | H4 | 0.0° | 59.9° |
| O4 | P1 | O2 | H5 | 0.0° | 60.0° |
| O2 | P1 | O3 | C13 | 115.0° | 120.0° |
| O2 | P1 | C13 | N1 | 63.1° | 180.0° |
| O2 | P1 | C13 | P2 | 179.8° | 60.0° |
| O2 | P1 | C13 | H3 | 60.4° | 60.0° |
| O2 | P1 | O3 | H4 | 120.2° | 180.0° |
| O3 | P1 | C13 | N1 | 50.1° | 60.0° |
| O3 | P1 | C13 | P2 | 67.0° | 180.0° |
| O3 | P1 | C13 | H3 | 173.6° | 60.0° |
| O3 | P1 | O2 | H5 | 122.9° | 180.0° |
| P1 | C13 | N1 | P2 | 121.3° | 120.0° |
| P1 | C13 | N1 | H3 | 120.9° | 120.0° |
| P1 | C13 | P2 | H3 | 119.5° | 120.0° |
| P1 | C13 | P2 | O5 | 59.0° | 60.0° |
| P1 | C13 | N1 | C12 | 73.8° | 75.0° |
| P1 | C13 | P2 | O6 | 60.9° | 180.0° |
| P1 | C13 | P2 | O7 | 174.9° | 60.0° |
| C13 | P1 | O3 | H4 | 124.9° | 60.0° |
| C13 | P1 | O2 | H5 | 124.8° | 60.0° |
| P1 | C13 | N1 | H6 | 48.2° | 105.0° |
| N2 | C14 | C15 | H8 | 180.0° | 179.9° |
| N2 | C14 | C15 | C10 | 2.0° | 0.2° |
| C14 | N2 | C12 | N1 | 176.1° | 180.0° |
| C14 | N2 | C12 | C11 | 3.4° | 0.3° |
| N2 | C14 | C15 | H9 | 177.9° | 180.0° |
| C15 | C14 | N2 | C12 | 0.5° | 0.0° |
| C14 | C15 | C10 | H9 | 180.0° | 179.8° |
| C14 | C15 | C10 | C11 | 1.6° | 0.2° |
| C14 | C15 | C10 | C9 | 178.4° | 179.9° |
| N2 | C12 | N1 | C13 | 25.2° | 179.7° |
| N2 | C12 | N1 | C11 | 172.7° | 179.7° |
| N2 | C12 | C11 | C10 | 3.8° | 0.3° |
| N2 | C12 | N1 | H6 | 147.3° | 0.3° |
| N2 | C12 | C11 | H7 | 176.2° | 179.8° |
| C12 | N2 | C14 | H8 | 179.4° | 180.0° |
| C15 | C10 | C9 | C6 | 19.4° | 179.8° |
| C15 | C10 | C11 | C12 | 1.3° | 0.1° |
| C15 | C10 | C11 | C9 | 180.0° | 179.8° |
| C15 | C10 | C9 | C8 | 160.7° | 0.0° |
| C15 | C10 | C11 | H7 | 178.7° | 180.0° |
| C10 | C15 | C14 | H8 | 178.0° | 179.8° |
| N1 | C13 | P2 | H3 | 120.8° | 120.0° |
| N1 | C13 | P2 | O5 | 178.8° | 60.0° |
| C13 | N1 | C12 | H6 | 122.1° | 180.0° |
| C13 | N1 | C12 | C11 | 147.5° | 0.0° |
| N1 | C13 | P2 | O6 | 58.8° | 60.0° |
| N1 | C13 | P2 | O7 | 55.1° | 180.0° |
| C13 | P2 | O5 | O6 | 120.9° | 120.0° |
| C13 | P2 | O5 | O7 | 121.5° | 120.0° |
| P2 | C13 | N1 | C12 | 164.9° | 165.0° |
| C13 | P2 | O6 | O7 | 115.8° | 120.0° |
| C13 | P2 | O6 | H1 | 120.1° | 60.0° |
| C13 | P2 | O7 | H2 | 122.4° | 180.0° |
| P2 | C13 | N1 | H6 | 73.1° | 15.0° |
| O5 | P2 | O6 | O7 | 124.2° | 120.0° |
| O5 | P2 | O6 | H1 | 0.0° | 180.0° |
| O5 | P2 | O7 | H2 | 0.0° | 60.0° |
| O5 | P2 | C13 | H3 | 60.4° | 180.0° |
| C5 | C6 | C9 | H10 | 180.0° | 179.9° |
| C5 | C6 | C9 | C10 | 178.3° | 179.9° |
| C6 | C5 | C4 | H11 | 180.0° | 179.9° |
| C5 | C6 | C9 | C8 | 1.8° | 0.2° |
| C6 | C5 | C4 | O1 | 178.9° | 180.0° |
| C6 | C5 | C4 | C7 | 4.6° | 0.4° |
| C6 | C9 | C10 | C11 | 160.7° | 0.5° |
| C6 | C9 | C10 | C8 | 179.9° | 179.8° |
| C9 | C6 | C5 | C4 | 1.5° | 0.1° |
| C6 | C9 | C8 | C7 | 2.0° | 0.2° |
| C9 | C6 | C5 | H11 | 178.5° | 180.0° |
| C6 | C9 | C8 | H12 | 178.0° | 179.7° |
| N1 | C12 | C11 | C10 | 176.4° | 180.0° |
| C12 | N1 | C13 | H3 | 47.1° | 45.0° |
| N1 | C12 | C11 | H7 | 3.6° | 0.1° |
| C12 | C11 | C10 | H7 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 178.6° | 179.7° |
| C11 | C12 | N1 | H6 | 25.4° | 180.0° |
| C11 | C10 | C9 | C8 | 19.2° | 179.8° |
| C11 | C10 | C15 | H9 | 178.4° | 180.0° |
| C10 | C9 | C8 | C7 | 178.1° | 180.0° |
| C9 | C10 | C11 | H7 | 1.4° | 0.2° |
| C9 | C10 | C15 | H9 | 1.6° | 0.2° |
| C10 | C9 | C6 | H10 | 1.7° | 0.0° |
| C10 | C9 | C8 | H12 | 1.9° | 0.0° |
| C5 | C4 | O1 | C7 | 176.2° | 179.7° |
| C5 | C4 | C7 | C8 | 4.2° | 0.3° |
| C5 | C4 | O1 | C2 | 168.1° | 5.4° |
| C4 | C5 | C6 | H10 | 178.5° | 180.0° |
| C5 | C4 | C7 | H13 | 175.8° | 179.7° |
| O6 | P2 | O7 | H2 | 119.9° | 60.0° |
| O6 | P2 | C13 | H3 | 179.6° | 60.0° |
| O7 | P2 | O6 | H1 | 124.2° | 60.0° |
| O7 | P2 | C13 | H3 | 65.7° | 60.0° |
| C9 | C8 | C7 | C4 | 1.1° | 0.1° |
| C9 | C8 | C7 | H12 | 180.0° | 179.9° |
| C8 | C9 | C6 | H10 | 178.2° | 179.8° |
| C9 | C8 | C7 | H13 | 178.9° | 180.0° |
| O1 | C4 | C7 | C8 | 179.6° | 180.0° |
| C4 | O1 | C2 | C1 | 71.5° | 155.2° |
| C4 | O1 | C2 | C3 | 178.6° | 84.9° |
| O1 | C4 | C5 | H11 | 1.1° | 0.1° |
| O1 | C4 | C7 | H13 | 0.4° | 0.0° |
| C4 | O1 | C2 | H14 | 57.2° | 35.1° |
| C4 | C7 | C8 | H13 | 180.0° | 180.0° |
| C7 | C4 | O1 | C2 | 8.2° | 174.3° |
| C7 | C4 | C5 | H11 | 175.4° | 179.8° |
| C4 | C7 | C8 | H12 | 178.9° | 180.0° |
| O1 | C2 | C1 | C3 | 108.2° | 120.0° |
| O1 | C2 | C1 | H14 | 130.2° | 120.0° |
| O1 | C2 | C3 | H14 | 123.7° | 120.0° |
| O1 | C2 | C1 | H15 | 180.0° | 60.0° |
| O1 | C2 | C1 | H16 | 60.0° | 180.0° |
| O1 | C2 | C1 | H17 | 60.0° | 60.0° |
| O1 | C2 | C3 | H18 | 180.0° | 180.0° |
| O1 | C2 | C3 | H19 | 60.0° | 60.0° |
| O1 | C2 | C3 | H20 | 60.0° | 60.1° |
| C1 | C2 | C3 | H14 | 122.1° | 120.1° |
| C2 | C1 | H15 | H16 | 120.0° | 120.0° |
| C2 | C1 | H15 | H17 | 120.0° | 120.0° |
| C2 | C1 | H16 | H17 | 120.0° | 119.9° |
| C1 | C2 | C3 | H18 | 65.7° | 60.1° |
| C1 | C2 | C3 | H19 | 174.3° | 59.9° |
| C1 | C2 | C3 | H20 | 54.3° | 180.0° |
| C3 | C2 | C1 | H15 | 71.8° | 59.9° |
| C3 | C2 | C1 | H16 | 48.2° | 60.1° |
| C3 | C2 | C1 | H17 | 168.2° | 180.0° |
| C2 | C3 | H18 | H19 | 120.0° | 120.0° |
| C2 | C3 | H18 | H20 | 120.0° | 120.0° |
| C2 | C3 | H19 | H20 | 120.0° | 120.1° |
| H3 | C13 | N1 | H6 | 169.1° | 135.0° |
| H8 | C14 | C15 | H9 | 2.0° | 0.1° |
| H10 | C6 | C5 | H11 | 1.5° | 0.1° |
| H12 | C8 | C7 | H13 | 1.1° | 0.1° |
| H14 | C2 | C1 | H15 | 49.8° | 180.0° |
| H14 | C2 | C1 | H16 | 169.8° | 60.0° |
| H14 | C2 | C1 | H17 | 70.2° | 59.9° |
| H14 | C2 | C3 | H18 | 56.4° | 60.0° |
| H14 | C2 | C3 | H19 | 63.6° | NaN° |
| H14 | C2 | C3 | H20 | 176.3° | 59.9° |
| H15 | C1 | H16 | H17 | 120.0° | 120.0° |
| H18 | C3 | H19 | H20 | 120.0° | 119.9° |
