OD9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.36Å | 1.36Å | |
| C | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| O1 | C1 | sing | 1.36Å | 1.36Å | |
| C1 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | N | sing | 1.47Å | 1.47Å | |
| N | S | sing | 1.66Å | 1.61Å | |
| C10 | S | sing | 1.76Å | 1.78Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| O2 | C12 | sing | 1.36Å | 1.36Å | |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| O3 | C13 | sing | 1.36Å | 1.36Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.48Å | 1.49Å | |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| O4 | C18 | sing | 1.36Å | 1.36Å | |
| C18 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| O5 | C19 | sing | 1.36Å | 1.36Å | |
| C19 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| O6 | S | doub | 1.42Å | 1.43Å | |
| S | O7 | doub | 1.42Å | 1.43Å | |
| C22 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H21 | sing | 1.08Å | 1.08Å | |
| C25 | H22 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å | |
| O5 | H16 | sing | 0.97Å | 0.95Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å | |
| O4 | H15 | sing | 0.97Å | 0.95Å | |
| O3 | H12 | sing | 0.97Å | 0.95Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| O | H | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 120.5° | 120.1° |
| O | C | C25 | 120.0° | 120.0° |
| C | O | H | 109.5° | 114.1° |
| C | C1 | O1 | 121.1° | 120.1° |
| C | C1 | C2 | 119.9° | 119.9° |
| C1 | C | C25 | 119.4° | 119.9° |
| O1 | C1 | C2 | 118.9° | 120.1° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| C1 | C2 | C3 | 120.8° | 120.0° |
| C1 | C2 | H2 | 119.6° | 120.1° |
| C2 | C3 | C4 | 120.2° | 119.9° |
| C2 | C3 | C24 | 118.8° | 120.2° |
| C3 | C2 | H2 | 119.6° | 120.0° |
| C3 | C4 | C5 | 109.2° | 109.5° |
| C4 | C3 | C24 | 120.9° | 119.9° |
| C3 | C4 | H3 | 109.5° | 109.5° |
| C3 | C4 | H4 | 109.6° | 109.5° |
| C4 | C5 | C6 | 121.0° | 120.0° |
| C4 | C5 | C23 | 120.6° | 120.0° |
| C5 | C4 | H3 | 109.5° | 109.5° |
| C5 | C4 | H4 | 109.5° | 109.5° |
| C5 | C6 | C7 | 120.9° | 120.0° |
| C6 | C5 | C23 | 118.0° | 120.0° |
| C5 | C6 | H5 | 119.5° | 120.0° |
| C6 | C7 | C8 | 120.9° | 120.0° |
| C6 | C7 | H6 | 119.6° | 120.0° |
| C7 | C6 | H5 | 119.5° | 120.0° |
| C7 | C8 | C9 | 121.4° | 120.0° |
| C7 | C8 | C22 | 118.1° | 120.0° |
| C8 | C7 | H6 | 119.6° | 120.0° |
| C8 | C9 | N | 112.0° | 109.5° |
| C9 | C8 | C22 | 120.3° | 120.0° |
| C8 | C9 | H8 | 108.8° | 109.5° |
| C8 | C9 | H7 | 108.8° | 109.5° |
| C9 | N | S | 119.9° | 120.0° |
| N | C9 | H8 | 108.8° | 109.5° |
| N | C9 | H7 | 108.8° | 109.4° |
| C9 | N | H9 | 106.8° | 120.0° |
| N | S | C10 | 109.3° | 107.2° |
| N | S | O6 | 106.8° | 106.4° |
| N | S | O7 | 106.5° | 106.4° |
| S | N | H9 | 106.8° | 120.0° |
| S | C10 | C11 | 116.4° | 120.0° |
| S | C10 | C15 | 121.3° | 120.0° |
| C10 | S | O6 | 107.7° | 106.4° |
| C10 | S | O7 | 106.9° | 106.4° |
| C10 | C11 | C12 | 119.5° | 120.1° |
| C11 | C10 | C15 | 122.0° | 120.0° |
| C10 | C11 | H10 | 120.3° | 119.9° |
| C11 | C12 | O2 | 118.3° | 120.0° |
| C11 | C12 | C13 | 119.9° | 120.1° |
| C12 | C11 | H10 | 120.3° | 120.0° |
| O2 | C12 | C13 | 121.7° | 119.9° |
| C12 | O2 | H11 | 109.5° | 114.0° |
| C12 | C13 | O3 | 120.0° | 120.0° |
| C12 | C13 | C14 | 119.9° | 120.0° |
| O3 | C13 | C14 | 120.1° | 120.0° |
| C13 | O3 | H12 | 109.5° | 114.0° |
| C13 | C14 | C15 | 121.7° | 119.8° |
| C13 | C14 | H13 | 119.2° | 120.1° |
| C14 | C15 | C10 | 116.7° | 119.9° |
| C14 | C15 | C16 | 117.1° | 120.0° |
| C15 | C14 | H13 | 119.1° | 120.1° |
| C10 | C15 | C16 | 125.3° | 120.1° |
| C15 | C16 | C17 | 121.0° | 120.0° |
| C15 | C16 | C21 | 120.7° | 120.1° |
| C16 | C17 | C18 | 120.9° | 119.8° |
| C17 | C16 | C21 | 118.0° | 119.9° |
| C16 | C17 | H14 | 119.5° | 120.1° |
| C17 | C18 | O4 | 120.5° | 120.0° |
| C17 | C18 | C19 | 119.8° | 120.0° |
| C18 | C17 | H14 | 119.5° | 120.1° |
| O4 | C18 | C19 | 119.3° | 120.0° |
| C18 | O4 | H15 | 109.5° | 114.0° |
| C18 | C19 | O5 | 120.7° | 119.9° |
| C18 | C19 | C20 | 119.4° | 120.1° |
| O5 | C19 | C20 | 119.6° | 120.0° |
| C19 | O5 | H16 | 109.5° | 114.1° |
| C19 | C20 | C21 | 120.3° | 120.1° |
| C19 | C20 | H17 | 119.8° | 119.9° |
| C20 | C21 | C16 | 121.3° | 120.0° |
| C20 | C21 | H18 | 119.4° | 120.0° |
| C21 | C20 | H17 | 119.8° | 119.9° |
| C16 | C21 | H18 | 119.4° | 120.0° |
| O6 | S | O7 | 119.4° | 123.2° |
| C8 | C22 | C23 | 121.0° | 120.0° |
| C8 | C22 | H19 | 119.5° | 119.9° |
| C22 | C23 | C5 | 121.1° | 120.0° |
| C23 | C22 | H19 | 119.5° | 120.0° |
| C22 | C23 | H20 | 119.5° | 120.0° |
| C5 | C23 | H20 | 119.4° | 120.0° |
| C3 | C24 | C25 | 121.0° | 120.1° |
| C3 | C24 | H21 | 119.5° | 120.0° |
| C24 | C25 | C | 120.2° | 120.0° |
| C25 | C24 | H21 | 119.5° | 120.0° |
| C24 | C25 | H22 | 119.9° | 119.9° |
| C | C25 | H22 | 119.9° | 120.0° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H8 | C9 | H7 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | C25 | 176.6° | 179.5° |
| O | C | C1 | O1 | 8.4° | 0.0° |
| O | C | C1 | C2 | 174.4° | 180.0° |
| O | C | C25 | C24 | 175.6° | 179.7° |
| O | C | C25 | H22 | 4.4° | 0.2° |
| C | C1 | O1 | C2 | 177.2° | 180.0° |
| C | C1 | C2 | C3 | 1.9° | 0.0° |
| C1 | C | C25 | C24 | 1.0° | 0.8° |
| C | C1 | C2 | H2 | 178.1° | 179.7° |
| C1 | C | C25 | H22 | 179.0° | 179.7° |
| C | C1 | O1 | H1 | 180.0° | 90.0° |
| C1 | C | O | H | 180.0° | 90.0° |
| O1 | C1 | C2 | C3 | 175.3° | 180.0° |
| O1 | C1 | C | C25 | 175.0° | 179.5° |
| O1 | C1 | C2 | H2 | 4.7° | 0.3° |
| C1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 175.2° | 179.8° |
| C1 | C2 | C3 | C24 | 0.5° | 0.3° |
| C2 | C1 | C | C25 | 2.1° | 0.5° |
| C2 | C1 | O1 | H1 | 2.8° | 90.0° |
| C2 | C3 | C4 | C24 | 175.7° | 180.0° |
| C2 | C3 | C4 | C5 | 92.6° | 90.0° |
| C2 | C3 | C24 | C25 | 0.6° | 0.0° |
| C2 | C3 | C4 | H3 | 147.4° | 150.0° |
| C2 | C3 | C4 | H4 | 27.3° | 30.0° |
| C2 | C3 | C24 | H21 | 179.4° | 180.0° |
| C3 | C4 | C5 | H3 | 120.0° | 120.0° |
| C3 | C4 | C5 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | C6 | 92.4° | 90.0° |
| C3 | C4 | C5 | C23 | 80.2° | 89.7° |
| C4 | C3 | C24 | C25 | 176.3° | 179.9° |
| C4 | C3 | C2 | H2 | 4.8° | 0.0° |
| C3 | C4 | H3 | H4 | 120.1° | 120.0° |
| C4 | C3 | C24 | H21 | 3.7° | 0.0° |
| C4 | C5 | C6 | C23 | 172.8° | 179.8° |
| C4 | C5 | C6 | C7 | 172.9° | 180.0° |
| C4 | C5 | C23 | C22 | 173.6° | 179.7° |
| C5 | C4 | C3 | C24 | 83.0° | 90.0° |
| C4 | C5 | C6 | H5 | 7.1° | 0.2° |
| C5 | C4 | H3 | H4 | 120.1° | 120.0° |
| C4 | C5 | C23 | H20 | 6.4° | 0.3° |
| C5 | C6 | C7 | H5 | 180.0° | 179.8° |
| C5 | C6 | C7 | C8 | 2.0° | 0.1° |
| C6 | C5 | C23 | C22 | 0.8° | 0.5° |
| C5 | C6 | C7 | H6 | 178.0° | 180.0° |
| C6 | C5 | C4 | H3 | 147.6° | 30.0° |
| C6 | C5 | C4 | H4 | 27.6° | 150.0° |
| C6 | C5 | C23 | H20 | 179.2° | 179.9° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 170.6° | 180.0° |
| C6 | C7 | C8 | C22 | 3.4° | 0.1° |
| C7 | C6 | C5 | C23 | 0.1° | 0.2° |
| C7 | C8 | C9 | C22 | 173.8° | 180.0° |
| C7 | C8 | C9 | N | 66.7° | 90.0° |
| C7 | C8 | C22 | C23 | 2.7° | 0.3° |
| C7 | C8 | C22 | H19 | 177.3° | 180.0° |
| C8 | C7 | C6 | H5 | 178.0° | 179.7° |
| C7 | C8 | C9 | H8 | 173.0° | 30.0° |
| C7 | C8 | C9 | H7 | 53.7° | 150.0° |
| C8 | C9 | N | H8 | 120.4° | 120.0° |
| C8 | C9 | N | H7 | 120.4° | 120.0° |
| C8 | C9 | N | S | 175.1° | 165.0° |
| C9 | C8 | C22 | C23 | 171.3° | 179.7° |
| C9 | C8 | C22 | H19 | 8.7° | 0.0° |
| C9 | C8 | C7 | H6 | 9.4° | 0.0° |
| C8 | C9 | H8 | H7 | 118.8° | 120.0° |
| C8 | C9 | N | H9 | 53.6° | 15.0° |
| C9 | N | S | H9 | 121.4° | 180.0° |
| C9 | N | S | C10 | 51.6° | 65.0° |
| C9 | N | S | O6 | 167.8° | 48.5° |
| C9 | N | S | O7 | 63.6° | 178.5° |
| N | C9 | C8 | C22 | 119.5° | 90.0° |
| N | C9 | H8 | H7 | 118.9° | 120.0° |
| N | S | C10 | O6 | 115.6° | 113.5° |
| N | S | C10 | O7 | 114.9° | 113.5° |
| N | S | C10 | C11 | 100.6° | 107.6° |
| N | S | C10 | C15 | 85.6° | 72.4° |
| N | S | O6 | O7 | 120.7° | 122.9° |
| S | N | C9 | H8 | 64.6° | 45.0° |
| S | N | C9 | H7 | 54.7° | 75.0° |
| S | C10 | C11 | C15 | 173.8° | 179.9° |
| S | C10 | C11 | C12 | 169.8° | 179.9° |
| S | C10 | C15 | C14 | 166.7° | 179.5° |
| S | C10 | C15 | C16 | 24.5° | 0.2° |
| C10 | S | O6 | O7 | 122.0° | 123.0° |
| S | C10 | C11 | H10 | 10.2° | 0.3° |
| C10 | S | N | H9 | 69.9° | 115.0° |
| C10 | C11 | C12 | H10 | 180.0° | 179.7° |
| C10 | C11 | C12 | O2 | 179.5° | 179.7° |
| C10 | C11 | C12 | C13 | 0.6° | 0.2° |
| C11 | C10 | C15 | C14 | 6.8° | 0.5° |
| C11 | C10 | C15 | C16 | 162.1° | 179.8° |
| C11 | C10 | S | O6 | 143.8° | 138.8° |
| C11 | C10 | S | O7 | 14.4° | 5.9° |
| C11 | C12 | O2 | C13 | 179.9° | 179.9° |
| C11 | C12 | C13 | O3 | 178.7° | 179.9° |
| C11 | C12 | C13 | C14 | 2.1° | 0.1° |
| C12 | C11 | C10 | C15 | 4.0° | 0.0° |
| C11 | C12 | O2 | H11 | 180.0° | 90.0° |
| O2 | C12 | C13 | O3 | 1.2° | 0.0° |
| O2 | C12 | C13 | C14 | 178.0° | 180.0° |
| O2 | C12 | C11 | H10 | 0.5° | 0.0° |
| C12 | C13 | O3 | C14 | 179.2° | 180.0° |
| C12 | C13 | C14 | C15 | 0.9° | 0.5° |
| C13 | C12 | C11 | H10 | 179.4° | 179.9° |
| C12 | C13 | C14 | H13 | 179.1° | 180.0° |
| C13 | C12 | O2 | H11 | 0.1° | 90.1° |
| C12 | C13 | O3 | H12 | 180.0° | 90.0° |
| O3 | C13 | C14 | C15 | 178.3° | 179.4° |
| O3 | C13 | C14 | H13 | 1.7° | 0.0° |
| C13 | C14 | C15 | H13 | 180.0° | 179.4° |
| C13 | C14 | C15 | C10 | 5.2° | 0.7° |
| C13 | C14 | C15 | C16 | 164.6° | 180.0° |
| C14 | C13 | O3 | H12 | 0.8° | 90.0° |
| C14 | C15 | C10 | C16 | 168.8° | 179.3° |
| C14 | C15 | C16 | C17 | 136.4° | 114.8° |
| C14 | C15 | C16 | C21 | 37.3° | 65.3° |
| C10 | C15 | C16 | C17 | 32.4° | 64.5° |
| C10 | C15 | C16 | C21 | 153.9° | 115.5° |
| C15 | C10 | S | O6 | 30.0° | 41.1° |
| C15 | C10 | S | O7 | 159.5° | 174.1° |
| C15 | C10 | C11 | H10 | 176.0° | 179.7° |
| C10 | C15 | C14 | H13 | 174.8° | 179.8° |
| C15 | C16 | C17 | C21 | 173.8° | 180.0° |
| C15 | C16 | C17 | C18 | 174.5° | 179.5° |
| C15 | C16 | C21 | C20 | 176.0° | 179.7° |
| C15 | C16 | C21 | H18 | 3.9° | 0.0° |
| C15 | C16 | C17 | H14 | 5.5° | 0.1° |
| C16 | C15 | C14 | H13 | 15.4° | 0.5° |
| C16 | C17 | C18 | H14 | 180.0° | 179.4° |
| C16 | C17 | C18 | O4 | 169.2° | 179.7° |
| C16 | C17 | C18 | C19 | 3.3° | 0.6° |
| C17 | C16 | C21 | C20 | 2.2° | 0.3° |
| C17 | C16 | C21 | H18 | 177.8° | 180.0° |
| C17 | C18 | O4 | C19 | 172.5° | 179.7° |
| C17 | C18 | C19 | O5 | 167.0° | 179.7° |
| C17 | C18 | C19 | C20 | 5.7° | 0.3° |
| C18 | C17 | C16 | C21 | 0.7° | 0.6° |
| C17 | C18 | O4 | H15 | 180.0° | 90.3° |
| O4 | C18 | C19 | O5 | 20.5° | 0.0° |
| O4 | C18 | C19 | C20 | 166.8° | 180.0° |
| O4 | C18 | C17 | H14 | 10.8° | 0.3° |
| C18 | C19 | O5 | C20 | 172.7° | 180.0° |
| C18 | C19 | C20 | C21 | 4.3° | 0.0° |
| C18 | C19 | C20 | H17 | 175.7° | 180.0° |
| C19 | C18 | C17 | H14 | 176.7° | 180.0° |
| C18 | C19 | O5 | H16 | 180.0° | 90.0° |
| C19 | C18 | O4 | H15 | 7.5° | 90.0° |
| O5 | C19 | C20 | C21 | 168.5° | 180.0° |
| O5 | C19 | C20 | H17 | 11.5° | 0.0° |
| C19 | C20 | C21 | H17 | 180.0° | 180.0° |
| C19 | C20 | C21 | C16 | 0.3° | 0.0° |
| C19 | C20 | C21 | H18 | 179.7° | 179.8° |
| C20 | C19 | O5 | H16 | 7.4° | 90.0° |
| C20 | C21 | C16 | H18 | 180.0° | 179.8° |
| C16 | C21 | C20 | H17 | 179.7° | 180.0° |
| C21 | C16 | C17 | H14 | 179.3° | 180.0° |
| O6 | S | N | H9 | 46.3° | 131.5° |
| O7 | S | N | H9 | 175.0° | 1.5° |
| C8 | C22 | C23 | H19 | 180.0° | 179.7° |
| C8 | C22 | C23 | C5 | 0.6° | 0.5° |
| C22 | C8 | C7 | H6 | 176.6° | 180.0° |
| C22 | C8 | C9 | H8 | 0.9° | 150.0° |
| C22 | C8 | C9 | H7 | 120.1° | 30.0° |
| C8 | C22 | C23 | H20 | 179.4° | 180.0° |
| C22 | C23 | C5 | H20 | 180.0° | 179.4° |
| C5 | C23 | C22 | H19 | 179.4° | 179.7° |
| C23 | C5 | C6 | H5 | 179.9° | 180.0° |
| C23 | C5 | C4 | H3 | 39.8° | 150.2° |
| C23 | C5 | C4 | H4 | 159.9° | 30.2° |
| C3 | C24 | C25 | H21 | 180.0° | 179.9° |
| C3 | C24 | C25 | C | 0.4° | 0.6° |
| C24 | C3 | C2 | H2 | 179.5° | 180.0° |
| C24 | C3 | C4 | H3 | 37.0° | 30.0° |
| C24 | C3 | C4 | H4 | 157.0° | 150.0° |
| C3 | C24 | C25 | H22 | 179.6° | 180.0° |
| C24 | C25 | C | H22 | 180.0° | 179.4° |
| C | C25 | C24 | H21 | 179.6° | 179.5° |
| C25 | C | O | H | 3.4° | 89.5° |
| H18 | C21 | C20 | H17 | 0.2° | 0.3° |
| H19 | C22 | C23 | H20 | 0.6° | 0.3° |
| H6 | C7 | C6 | H5 | 2.0° | 0.2° |
| H21 | C24 | C25 | H22 | 0.4° | 0.0° |
| H8 | C9 | N | H9 | 174.0° | 135.0° |
| H7 | C9 | N | H9 | 66.8° | 105.0° |
