OAT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.36Å | 1.36Å | |
| C | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| O1 | C3 | sing | 1.36Å | 1.36Å | |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | S | sing | 1.76Å | 1.77Å | |
| C6 | S | sing | 1.76Å | 1.78Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| N | C10 | sing | 1.46Å | 1.51Å | |
| S1 | N | sing | 1.66Å | 1.66Å | |
| C11 | S1 | sing | 1.76Å | 1.77Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| O2 | C14 | sing | 1.36Å | 1.36Å | |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| O3 | C15 | sing | 1.36Å | 1.37Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| O4 | S1 | doub | 1.42Å | 1.43Å | |
| O5 | S1 | doub | 1.42Å | 1.43Å | |
| C17 | N | sing | 1.40Å | 1.45Å | |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| O6 | C20 | sing | 1.36Å | 1.36Å | |
| C20 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| O7 | C21 | sing | 1.36Å | 1.37Å | |
| C21 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
| C22 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| O8 | S | doub | 1.42Å | 1.44Å | |
| S | O9 | doub | 1.42Å | 1.44Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| O | H | sing | 0.97Å | 0.95Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| O7 | H17 | sing | 0.97Å | 0.95Å | |
| O6 | H16 | sing | 0.97Å | 0.95Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| O3 | H12 | sing | 0.97Å | 0.95Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 119.0° | 120.1° |
| O | C | C3 | 121.5° | 120.1° |
| C | O | H | 109.5° | 114.0° |
| C | C1 | C2 | 120.6° | 120.0° |
| C1 | C | C3 | 119.5° | 119.8° |
| C | C1 | H1 | 119.7° | 120.0° |
| C1 | C2 | C5 | 119.3° | 120.1° |
| C1 | C2 | H2 | 120.3° | 119.9° |
| C2 | C1 | H1 | 119.7° | 120.0° |
| C | C3 | O1 | 120.9° | 120.0° |
| C | C3 | C4 | 120.0° | 119.9° |
| O1 | C3 | C4 | 119.1° | 120.1° |
| C3 | O1 | H3 | 109.5° | 114.0° |
| C3 | C4 | C5 | 119.4° | 120.0° |
| C3 | C4 | H4 | 120.3° | 120.0° |
| C4 | C5 | C2 | 121.1° | 120.2° |
| C4 | C5 | S | 119.3° | 119.9° |
| C5 | C4 | H4 | 120.3° | 120.0° |
| C2 | C5 | S | 119.6° | 119.9° |
| C5 | C2 | H2 | 120.3° | 119.9° |
| C5 | S | C6 | 105.9° | 107.2° |
| C5 | S | O8 | 108.1° | 106.4° |
| C5 | S | O9 | 107.7° | 106.4° |
| S | C6 | C7 | 120.3° | 120.0° |
| S | C6 | C24 | 119.8° | 120.0° |
| C6 | S | O8 | 108.4° | 106.4° |
| C6 | S | O9 | 108.1° | 106.4° |
| C6 | C7 | C8 | 119.4° | 120.0° |
| C7 | C6 | C24 | 120.0° | 120.0° |
| C6 | C7 | H5 | 120.3° | 120.1° |
| C7 | C8 | C9 | 121.4° | 120.0° |
| C7 | C8 | H6 | 119.3° | 120.0° |
| C8 | C7 | H5 | 120.3° | 120.0° |
| C8 | C9 | C10 | 121.0° | 120.0° |
| C8 | C9 | C23 | 118.1° | 120.0° |
| C9 | C8 | H6 | 119.3° | 120.0° |
| C9 | C10 | N | 117.4° | 109.5° |
| C10 | C9 | C23 | 120.1° | 120.0° |
| C9 | C10 | H7 | 107.5° | 109.5° |
| C9 | C10 | H8 | 107.4° | 109.5° |
| C10 | N | S1 | 122.5° | 120.0° |
| C10 | N | C17 | 118.7° | 120.0° |
| N | C10 | H7 | 107.5° | 109.5° |
| N | C10 | H8 | 107.5° | 109.5° |
| N | S1 | C11 | 107.8° | 107.2° |
| N | S1 | O4 | 106.5° | 106.4° |
| N | S1 | O5 | 106.6° | 106.4° |
| S1 | N | C17 | 114.4° | 120.0° |
| S1 | C11 | C12 | 119.9° | 119.9° |
| S1 | C11 | C16 | 119.4° | 119.9° |
| C11 | S1 | O4 | 107.7° | 106.4° |
| C11 | S1 | O5 | 108.4° | 106.4° |
| C11 | C12 | C13 | 119.3° | 120.1° |
| C12 | C11 | C16 | 120.6° | 120.2° |
| C11 | C12 | H9 | 120.3° | 119.9° |
| C12 | C13 | C14 | 120.6° | 120.0° |
| C12 | C13 | H10 | 119.7° | 120.0° |
| C13 | C12 | H9 | 120.3° | 120.0° |
| C13 | C14 | O2 | 120.5° | 120.1° |
| C13 | C14 | C15 | 119.5° | 119.9° |
| C14 | C13 | H10 | 119.7° | 120.0° |
| O2 | C14 | C15 | 120.0° | 120.0° |
| C14 | O2 | H11 | 109.5° | 114.0° |
| C14 | C15 | O3 | 120.4° | 120.1° |
| C14 | C15 | C16 | 119.8° | 119.8° |
| O3 | C15 | C16 | 119.8° | 120.1° |
| C15 | O3 | H12 | 109.5° | 113.9° |
| C15 | C16 | C11 | 120.1° | 120.0° |
| C15 | C16 | H13 | 119.9° | 120.0° |
| C11 | C16 | H13 | 119.9° | 120.0° |
| O4 | S1 | O5 | 119.3° | 123.2° |
| N | C17 | C18 | 121.7° | 120.0° |
| N | C17 | C22 | 119.2° | 120.0° |
| C17 | C18 | C19 | 120.1° | 120.1° |
| C18 | C17 | C22 | 119.1° | 120.0° |
| C17 | C18 | H14 | 119.9° | 120.0° |
| C18 | C19 | C20 | 120.7° | 120.0° |
| C18 | C19 | H15 | 119.6° | 120.0° |
| C19 | C18 | H14 | 120.0° | 120.0° |
| C19 | C20 | O6 | 120.0° | 120.0° |
| C19 | C20 | C21 | 119.4° | 120.1° |
| C20 | C19 | H15 | 119.7° | 120.0° |
| O6 | C20 | C21 | 120.6° | 119.9° |
| C20 | O6 | H16 | 109.5° | 114.0° |
| C20 | C21 | O7 | 121.7° | 120.1° |
| C20 | C21 | C22 | 119.3° | 119.9° |
| O7 | C21 | C22 | 118.9° | 120.0° |
| C21 | O7 | H17 | 109.5° | 114.0° |
| C21 | C22 | C17 | 121.2° | 119.9° |
| C21 | C22 | H18 | 119.4° | 120.1° |
| C17 | C22 | H18 | 119.4° | 120.0° |
| C9 | C23 | C24 | 121.4° | 120.0° |
| C9 | C23 | H19 | 119.3° | 120.1° |
| C23 | C24 | C6 | 119.7° | 120.0° |
| C23 | C24 | H20 | 120.2° | 120.0° |
| C24 | C23 | H19 | 119.3° | 119.9° |
| C6 | C24 | H20 | 120.2° | 120.0° |
| O8 | S | O9 | 118.1° | 123.1° |
| H7 | C10 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | C3 | 178.4° | 180.0° |
| O | C | C1 | C2 | 180.0° | 179.9° |
| O | C | C3 | O1 | 2.1° | 0.0° |
| O | C | C3 | C4 | 178.5° | 179.7° |
| O | C | C1 | H1 | 0.0° | 0.0° |
| C | C1 | C2 | H1 | 180.0° | 179.9° |
| C1 | C | C3 | O1 | 179.5° | 180.0° |
| C1 | C | C3 | C4 | 0.1° | 0.3° |
| C | C1 | C2 | C5 | 1.3° | 0.1° |
| C | C1 | C2 | H2 | 178.7° | 179.7° |
| C1 | C | O | H | 180.0° | 90.0° |
| C2 | C1 | C | C3 | 1.6° | 0.1° |
| C1 | C2 | C5 | C4 | 0.3° | 0.2° |
| C1 | C2 | C5 | H2 | 180.0° | 179.8° |
| C1 | C2 | C5 | S | 179.8° | 179.8° |
| C | C3 | O1 | C4 | 179.4° | 179.7° |
| C | C3 | C4 | C5 | 1.5° | 0.6° |
| C3 | C | C1 | H1 | 178.5° | 180.0° |
| C3 | C | O | H | 1.6° | 90.0° |
| C | C3 | O1 | H3 | 180.0° | 90.1° |
| C | C3 | C4 | H4 | 178.5° | 180.0° |
| O1 | C3 | C4 | C5 | 177.9° | 179.7° |
| O1 | C3 | C4 | H4 | 2.1° | 0.3° |
| C3 | C4 | C5 | H4 | 180.0° | 179.4° |
| C3 | C4 | C5 | C2 | 1.7° | 0.5° |
| C3 | C4 | C5 | S | 178.4° | 179.5° |
| C4 | C3 | O1 | H3 | 0.6° | 90.2° |
| C4 | C5 | C2 | S | 179.8° | 180.0° |
| C4 | C5 | S | C6 | 95.1° | 90.0° |
| C4 | C5 | S | O8 | 20.8° | 156.5° |
| C4 | C5 | S | O9 | 149.5° | 23.6° |
| C4 | C5 | C2 | H2 | 179.7° | 180.0° |
| C2 | C5 | S | C6 | 85.0° | 90.0° |
| C2 | C5 | S | O8 | 159.0° | 23.5° |
| C2 | C5 | S | O9 | 30.4° | 156.4° |
| C5 | C2 | C1 | H1 | 178.7° | 180.0° |
| C2 | C5 | C4 | H4 | 178.3° | 180.0° |
| C5 | S | C6 | O8 | 115.7° | 113.5° |
| C5 | S | C6 | O9 | 115.1° | 113.6° |
| C5 | S | C6 | C7 | 94.0° | 90.0° |
| C5 | S | C6 | C24 | 85.7° | 89.7° |
| C5 | S | O8 | O9 | 122.5° | 122.9° |
| S | C5 | C2 | H2 | 0.2° | 0.0° |
| S | C5 | C4 | H4 | 1.6° | 0.1° |
| S | C6 | C7 | C24 | 179.6° | 179.8° |
| S | C6 | C7 | C8 | 177.7° | 179.7° |
| S | C6 | C24 | C23 | 177.7° | 179.9° |
| C6 | S | O8 | O9 | 123.3° | 123.0° |
| S | C6 | C24 | H20 | 2.3° | 0.0° |
| S | C6 | C7 | H5 | 2.3° | 0.0° |
| C6 | C7 | C8 | H5 | 180.0° | 179.8° |
| C6 | C7 | C8 | C9 | 0.6° | 0.5° |
| C7 | C6 | C24 | C23 | 1.9° | 0.3° |
| C7 | C6 | S | O8 | 21.8° | 156.4° |
| C7 | C6 | S | O9 | 150.9° | 23.5° |
| C7 | C6 | C24 | H20 | 178.1° | 179.8° |
| C6 | C7 | C8 | H6 | 179.4° | 179.7° |
| C7 | C8 | C9 | H6 | 180.0° | 179.8° |
| C7 | C8 | C9 | C10 | 167.0° | 179.8° |
| C7 | C8 | C9 | C23 | 3.0° | 0.2° |
| C8 | C7 | C6 | C24 | 1.9° | 0.5° |
| C8 | C9 | C10 | C23 | 169.8° | 180.0° |
| C8 | C9 | C10 | N | 54.6° | 95.3° |
| C8 | C9 | C23 | C24 | 3.1° | 0.0° |
| C8 | C9 | C23 | H19 | 176.9° | 179.9° |
| C9 | C8 | C7 | H5 | 179.4° | 179.8° |
| C8 | C9 | C10 | H7 | 66.5° | 144.7° |
| C8 | C9 | C10 | H8 | 175.8° | 24.8° |
| C9 | C10 | N | H7 | 121.1° | 120.0° |
| C9 | C10 | N | H8 | 121.1° | 120.0° |
| C9 | C10 | N | S1 | 115.7° | 97.7° |
| C9 | C10 | N | C17 | 89.1° | 82.3° |
| C10 | C9 | C23 | C24 | 167.1° | 180.0° |
| C10 | C9 | C23 | H19 | 12.9° | 0.1° |
| C10 | C9 | C8 | H6 | 13.0° | 0.0° |
| C9 | C10 | H7 | H8 | 116.4° | 120.0° |
| C10 | N | S1 | C17 | 156.1° | 180.0° |
| C10 | N | S1 | C11 | 86.9° | 94.9° |
| C10 | N | S1 | O4 | 157.7° | 151.6° |
| C10 | N | S1 | O5 | 29.3° | 18.6° |
| C10 | N | C17 | C18 | 35.3° | 118.6° |
| C10 | N | C17 | C22 | 145.7° | 61.1° |
| N | C10 | C9 | C23 | 135.5° | 84.7° |
| N | C10 | H7 | H8 | 116.4° | 120.0° |
| N | S1 | C11 | O4 | 114.6° | 113.6° |
| N | S1 | C11 | O5 | 115.0° | 113.5° |
| N | S1 | C11 | C12 | 135.3° | 95.0° |
| N | S1 | C11 | C16 | 48.1° | 84.6° |
| N | S1 | O4 | O5 | 120.5° | 123.0° |
| S1 | N | C17 | C18 | 121.8° | 61.4° |
| S1 | N | C17 | C22 | 57.2° | 118.9° |
| S1 | N | C10 | H7 | 5.4° | 142.3° |
| S1 | N | C10 | H8 | 123.2° | 22.4° |
| S1 | C11 | C12 | C16 | 176.6° | 179.6° |
| S1 | C11 | C12 | C13 | 175.3° | 179.8° |
| S1 | C11 | C16 | C15 | 174.7° | 180.0° |
| C11 | S1 | O4 | O5 | 124.0° | 122.9° |
| C11 | S1 | N | C17 | 117.0° | 85.1° |
| S1 | C11 | C16 | H13 | 5.3° | 0.1° |
| S1 | C11 | C12 | H9 | 4.7° | 0.1° |
| C11 | C12 | C13 | H9 | 180.0° | 179.7° |
| C11 | C12 | C13 | C14 | 0.5° | 0.6° |
| C12 | C11 | C16 | C15 | 1.9° | 0.3° |
| C12 | C11 | S1 | O4 | 110.0° | 18.6° |
| C12 | C11 | S1 | O5 | 20.4° | 151.5° |
| C12 | C11 | C16 | H13 | 178.1° | 179.8° |
| C11 | C12 | C13 | H10 | 179.5° | 179.7° |
| C12 | C13 | C14 | H10 | 180.0° | 179.8° |
| C12 | C13 | C14 | O2 | 175.1° | 179.7° |
| C12 | C13 | C14 | C15 | 1.7° | 0.3° |
| C13 | C12 | C11 | C16 | 1.3° | 0.6° |
| C13 | C14 | O2 | C15 | 176.8° | 180.0° |
| C13 | C14 | C15 | O3 | 178.7° | 180.0° |
| C13 | C14 | C15 | C16 | 1.1° | 0.0° |
| C13 | C14 | O2 | H11 | 180.0° | 90.0° |
| C14 | C13 | C12 | H9 | 179.5° | 179.8° |
| O2 | C14 | C15 | O3 | 4.5° | 0.0° |
| O2 | C14 | C15 | C16 | 175.8° | 180.0° |
| O2 | C14 | C13 | H10 | 4.9° | 0.0° |
| C14 | C15 | O3 | C16 | 179.7° | 180.0° |
| C14 | C15 | C16 | C11 | 0.7° | 0.0° |
| C14 | C15 | C16 | H13 | 179.3° | 179.9° |
| C14 | C15 | O3 | H12 | 180.0° | 90.0° |
| C15 | C14 | O2 | H11 | 3.2° | 90.0° |
| C15 | C14 | C13 | H10 | 178.3° | 180.0° |
| O3 | C15 | C16 | C11 | 179.6° | 180.0° |
| O3 | C15 | C16 | H13 | 0.5° | 0.1° |
| C15 | C16 | C11 | H13 | 180.0° | 179.9° |
| C16 | C15 | O3 | H12 | 0.2° | 90.0° |
| C16 | C11 | S1 | O4 | 66.6° | 161.8° |
| C16 | C11 | S1 | O5 | 163.0° | 28.9° |
| C16 | C11 | C12 | H9 | 178.7° | 179.7° |
| O4 | S1 | N | C17 | 1.6° | 28.4° |
| O5 | S1 | N | C17 | 126.8° | 161.4° |
| N | C17 | C18 | C22 | 179.0° | 179.7° |
| N | C17 | C18 | C19 | 178.3° | 179.8° |
| N | C17 | C22 | C21 | 179.0° | 180.0° |
| C17 | N | C10 | H7 | 149.7° | 37.7° |
| C17 | N | C10 | H8 | 32.0° | 157.6° |
| N | C17 | C22 | H18 | 1.0° | 0.0° |
| N | C17 | C18 | H14 | 1.7° | 0.0° |
| C17 | C18 | C19 | H14 | 180.0° | 179.7° |
| C17 | C18 | C19 | C20 | 1.1° | 0.5° |
| C18 | C17 | C22 | C21 | 2.0° | 0.3° |
| C18 | C17 | C22 | H18 | 178.0° | 179.7° |
| C17 | C18 | C19 | H15 | 178.9° | 179.7° |
| C18 | C19 | C20 | H15 | 180.0° | 179.8° |
| C18 | C19 | C20 | O6 | 177.6° | 179.7° |
| C18 | C19 | C20 | C21 | 1.3° | 0.2° |
| C19 | C18 | C17 | C22 | 2.7° | 0.5° |
| C19 | C20 | O6 | C21 | 178.9° | 180.0° |
| C19 | C20 | C21 | O7 | 175.9° | 180.0° |
| C19 | C20 | C21 | C22 | 2.0° | 0.0° |
| C19 | C20 | O6 | H16 | 180.0° | 90.0° |
| C20 | C19 | C18 | H14 | 178.9° | 179.8° |
| O6 | C20 | C21 | O7 | 5.2° | 0.0° |
| O6 | C20 | C21 | C22 | 176.9° | 180.0° |
| O6 | C20 | C19 | H15 | 2.4° | 0.0° |
| C20 | C21 | O7 | C22 | 177.9° | 180.0° |
| C20 | C21 | C22 | C17 | 0.4° | 0.0° |
| C20 | C21 | C22 | H18 | 179.6° | 180.0° |
| C20 | C21 | O7 | H17 | 180.0° | 89.9° |
| C21 | C20 | O6 | H16 | 1.1° | 90.0° |
| C21 | C20 | C19 | H15 | 178.7° | 180.0° |
| O7 | C21 | C22 | C17 | 177.6° | 180.0° |
| O7 | C21 | C22 | H18 | 2.4° | 0.0° |
| C21 | C22 | C17 | H18 | 180.0° | 180.0° |
| C22 | C21 | O7 | H17 | 2.1° | 90.0° |
| C22 | C17 | C18 | H14 | 177.3° | 179.7° |
| C9 | C23 | C24 | H19 | 180.0° | 179.9° |
| C9 | C23 | C24 | C6 | 0.6° | 0.1° |
| C9 | C23 | C24 | H20 | 179.3° | 180.0° |
| C23 | C9 | C8 | H6 | 177.0° | 180.0° |
| C23 | C9 | C10 | H7 | 103.3° | 35.3° |
| C23 | C9 | C10 | H8 | 14.4° | 155.2° |
| C23 | C24 | C6 | H20 | 180.0° | 179.9° |
| C24 | C6 | S | O8 | 158.6° | 23.8° |
| C24 | C6 | S | O9 | 29.5° | 156.7° |
| C6 | C24 | C23 | H19 | 179.4° | 180.0° |
| C24 | C6 | C7 | H5 | 178.1° | 179.7° |
| H2 | C2 | C1 | H1 | 1.3° | 0.2° |
| H20 | C24 | C23 | H19 | 0.7° | 0.1° |
| H6 | C8 | C7 | H5 | 0.6° | 0.1° |
| H15 | C19 | C18 | H14 | 1.1° | 0.0° |
| H10 | C13 | C12 | H9 | 0.5° | 0.0° |
