O9R
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 | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | S | sing | 1.76Å | 1.77Å | |
| C5 | S | sing | 1.76Å | 1.76Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| N | C9 | sing | 1.46Å | 1.47Å | |
| S1 | N | sing | 1.66Å | 1.61Å | |
| O1 | S1 | doub | 1.42Å | 1.43Å | |
| C10 | S1 | sing | 1.76Å | 1.77Å | |
| 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 |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| O4 | C19 | sing | 1.36Å | 1.37Å | |
| C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| O5 | S1 | doub | 1.42Å | 1.43Å | |
| C8 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| O6 | S | doub | 1.42Å | 1.44Å | |
| S | O7 | doub | 1.42Å | 1.44Å | |
| C24 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C24 | H20 | sing | 1.08Å | 1.08Å | |
| O | H | sing | 0.97Å | 0.95Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| O3 | H11 | sing | 0.97Å | 0.95Å | |
| O2 | H10 | sing | 0.97Å | 0.95Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| O4 | H15 | sing | 0.97Å | 0.95Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 121.3° | 120.1° |
| O | C | C24 | 117.8° | 120.1° |
| C | O | H | 109.5° | 114.0° |
| C | C1 | C2 | 119.5° | 120.0° |
| C1 | C | C24 | 120.7° | 119.8° |
| C | C1 | H1 | 120.2° | 120.0° |
| C1 | C2 | C3 | 120.6° | 120.0° |
| C1 | C2 | H2 | 119.7° | 119.9° |
| C2 | C1 | H1 | 120.2° | 120.0° |
| C2 | C3 | C4 | 119.1° | 120.1° |
| C2 | C3 | H3 | 120.4° | 119.9° |
| C3 | C2 | H2 | 119.7° | 120.0° |
| C3 | C4 | S | 120.0° | 120.0° |
| C3 | C4 | C24 | 121.2° | 120.0° |
| C4 | C3 | H3 | 120.4° | 120.0° |
| C4 | S | C5 | 104.6° | 107.2° |
| C4 | S | O6 | 108.3° | 106.4° |
| C4 | S | O7 | 107.9° | 106.4° |
| S | C4 | C24 | 118.7° | 120.0° |
| S | C5 | C6 | 120.3° | 120.0° |
| S | C5 | C23 | 119.2° | 120.0° |
| C5 | S | O6 | 108.3° | 106.4° |
| C5 | S | O7 | 107.9° | 106.4° |
| C5 | C6 | C7 | 119.2° | 120.0° |
| C6 | C5 | C23 | 120.5° | 120.0° |
| C5 | C6 | H4 | 120.4° | 120.0° |
| C6 | C7 | C8 | 121.0° | 120.0° |
| C6 | C7 | H5 | 119.5° | 120.0° |
| C7 | C6 | H4 | 120.4° | 120.0° |
| C7 | C8 | C9 | 121.7° | 120.0° |
| C7 | C8 | C22 | 118.4° | 120.0° |
| C8 | C7 | H5 | 119.5° | 120.0° |
| C8 | C9 | N | 116.4° | 109.5° |
| C9 | C8 | C22 | 119.1° | 120.0° |
| C8 | C9 | H6 | 107.7° | 109.5° |
| C8 | C9 | H7 | 107.7° | 109.5° |
| C9 | N | S1 | 117.6° | 120.0° |
| N | C9 | H6 | 107.7° | 109.5° |
| N | C9 | H7 | 107.7° | 109.5° |
| C9 | N | H8 | 107.4° | 120.0° |
| N | S1 | O1 | 107.2° | 106.4° |
| N | S1 | C10 | 106.4° | 107.2° |
| N | S1 | O5 | 107.3° | 106.4° |
| S1 | N | H8 | 107.4° | 120.0° |
| O1 | S1 | C10 | 108.9° | 106.4° |
| O1 | S1 | O5 | 119.2° | 123.2° |
| S1 | C10 | C11 | 117.0° | 120.0° |
| S1 | C10 | C15 | 120.2° | 120.0° |
| C10 | S1 | O5 | 107.3° | 106.4° |
| C10 | C11 | C12 | 118.9° | 120.1° |
| C11 | C10 | C15 | 122.8° | 120.0° |
| C10 | C11 | H9 | 120.5° | 119.9° |
| C11 | C12 | O2 | 117.6° | 119.9° |
| C11 | C12 | C13 | 120.0° | 120.1° |
| C12 | C11 | H9 | 120.5° | 119.9° |
| O2 | C12 | C13 | 122.4° | 120.0° |
| C12 | O2 | H10 | 109.5° | 114.0° |
| C12 | C13 | O3 | 120.1° | 120.0° |
| C12 | C13 | C14 | 119.9° | 120.0° |
| O3 | C13 | C14 | 119.6° | 120.0° |
| C13 | O3 | H11 | 109.5° | 114.0° |
| C13 | C14 | C15 | 121.7° | 119.9° |
| C13 | C14 | H12 | 119.1° | 120.0° |
| C14 | C15 | C10 | 116.4° | 119.9° |
| C14 | C15 | C16 | 118.3° | 120.0° |
| C15 | C14 | H12 | 119.2° | 120.1° |
| C10 | C15 | C16 | 125.3° | 120.0° |
| C15 | C16 | C17 | 121.1° | 120.1° |
| C15 | C16 | C21 | 120.8° | 120.1° |
| C16 | C17 | C18 | 121.2° | 119.9° |
| C17 | C16 | C21 | 117.7° | 119.9° |
| C16 | C17 | H13 | 119.4° | 120.0° |
| C17 | C18 | C19 | 120.0° | 120.0° |
| C17 | C18 | H14 | 120.0° | 120.0° |
| C18 | C17 | H13 | 119.4° | 120.0° |
| C18 | C19 | O4 | 119.8° | 119.9° |
| C18 | C19 | C20 | 119.6° | 120.2° |
| C19 | C18 | H14 | 120.0° | 120.0° |
| O4 | C19 | C20 | 120.5° | 119.9° |
| C19 | O4 | H15 | 109.5° | 114.0° |
| C19 | C20 | C21 | 119.9° | 120.0° |
| C19 | C20 | H16 | 120.1° | 120.0° |
| C20 | C21 | C16 | 121.5° | 119.9° |
| C20 | C21 | H17 | 119.3° | 120.0° |
| C21 | C20 | H16 | 120.0° | 120.0° |
| C16 | C21 | H17 | 119.3° | 120.1° |
| C8 | C22 | C23 | 121.3° | 120.0° |
| C8 | C22 | H18 | 119.3° | 120.0° |
| C22 | C23 | C5 | 119.4° | 120.0° |
| C22 | C23 | H19 | 120.3° | 120.0° |
| C23 | C22 | H18 | 119.4° | 120.0° |
| C5 | C23 | H19 | 120.3° | 120.0° |
| O6 | S | O7 | 119.0° | 123.1° |
| C4 | C24 | C | 118.8° | 120.0° |
| C4 | C24 | H20 | 120.6° | 120.0° |
| C | C24 | H20 | 120.6° | 120.0° |
| H6 | C9 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | C24 | 174.7° | 179.7° |
| O | C | C1 | C2 | 172.1° | 180.0° |
| O | C | C24 | C4 | 173.2° | 179.7° |
| O | C | C1 | H1 | 7.9° | 0.1° |
| O | C | C24 | H20 | 6.8° | 0.0° |
| C | C1 | C2 | H1 | 180.0° | 179.9° |
| C | C1 | C2 | C3 | 1.2° | 0.1° |
| C1 | C | C24 | C4 | 1.7° | 0.5° |
| C | C1 | C2 | H2 | 178.8° | 179.9° |
| C1 | C | C24 | H20 | 178.3° | 179.7° |
| C1 | C | O | H | 180.0° | 89.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.9° | 0.1° |
| C2 | C1 | C | C24 | 2.6° | 0.3° |
| C1 | C2 | C3 | H3 | 179.1° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | S | 175.4° | 180.0° |
| C2 | C3 | C4 | C24 | 1.8° | 0.3° |
| C3 | C2 | C1 | H1 | 178.8° | 179.9° |
| C3 | C4 | S | C24 | 177.3° | 179.7° |
| C3 | C4 | S | C5 | 98.6° | 90.0° |
| C3 | C4 | S | O6 | 16.6° | 23.5° |
| C3 | C4 | S | O7 | 146.6° | 156.5° |
| C3 | C4 | C24 | C | 0.5° | 0.5° |
| C4 | C3 | C2 | H2 | 179.1° | 179.9° |
| C3 | C4 | C24 | H20 | 179.5° | 179.7° |
| C4 | S | C5 | O6 | 115.3° | 113.5° |
| C4 | S | C5 | O7 | 114.7° | 113.6° |
| C4 | S | C5 | C6 | 90.9° | 90.0° |
| C4 | S | C5 | C23 | 90.7° | 89.7° |
| C4 | S | O6 | O7 | 123.5° | 123.0° |
| S | C4 | C24 | C | 176.7° | 179.8° |
| S | C4 | C3 | H3 | 4.6° | 0.0° |
| S | C4 | C24 | H20 | 3.3° | 0.0° |
| S | C5 | C6 | C23 | 178.4° | 179.8° |
| S | C5 | C6 | C7 | 176.1° | 179.7° |
| S | C5 | C23 | C22 | 176.0° | 180.0° |
| C5 | S | O6 | O7 | 123.6° | 122.9° |
| C5 | S | C4 | C24 | 78.6° | 90.3° |
| S | C5 | C23 | H19 | 3.9° | 0.0° |
| S | C5 | C6 | H4 | 3.9° | 0.1° |
| C5 | C6 | C7 | H4 | 180.0° | 179.8° |
| C5 | C6 | C7 | C8 | 0.9° | 0.5° |
| C6 | C5 | C23 | C22 | 2.4° | 0.3° |
| C6 | C5 | S | O6 | 24.4° | 156.4° |
| C6 | C5 | S | O7 | 154.4° | 23.5° |
| C6 | C5 | C23 | H19 | 177.6° | 179.7° |
| C5 | C6 | C7 | H5 | 179.1° | 179.7° |
| C6 | C7 | C8 | H5 | 180.0° | 179.8° |
| C6 | C7 | C8 | C9 | 166.0° | 179.8° |
| C6 | C7 | C8 | C22 | 3.8° | 0.2° |
| C7 | C6 | C5 | C23 | 2.3° | 0.5° |
| C7 | C8 | C9 | C22 | 169.7° | 180.0° |
| C7 | C8 | C9 | N | 54.8° | 90.0° |
| C7 | C8 | C22 | C23 | 3.7° | 0.1° |
| C7 | C8 | C22 | H18 | 176.3° | 180.0° |
| C8 | C7 | C6 | H4 | 179.1° | 179.7° |
| C7 | C8 | C9 | H6 | 175.8° | 30.0° |
| C7 | C8 | C9 | H7 | 66.2° | 150.0° |
| C8 | C9 | N | H6 | 121.0° | 120.0° |
| C8 | C9 | N | H7 | 121.0° | 120.0° |
| C8 | C9 | N | S1 | 173.1° | 165.0° |
| C9 | C8 | C22 | C23 | 166.3° | 180.0° |
| C9 | C8 | C22 | H18 | 13.7° | 0.0° |
| C9 | C8 | C7 | H5 | 14.1° | 0.0° |
| C8 | C9 | H6 | H7 | 116.8° | 120.0° |
| C8 | C9 | N | H8 | 52.0° | 15.0° |
| C9 | N | S1 | H8 | 121.2° | 179.9° |
| C9 | N | S1 | O1 | 165.2° | 178.5° |
| C9 | N | S1 | C10 | 78.5° | 65.0° |
| C9 | N | S1 | O5 | 36.1° | 48.5° |
| N | C9 | C8 | C22 | 135.5° | 90.0° |
| N | C9 | H6 | H7 | 116.9° | 120.0° |
| N | S1 | O1 | C10 | 114.7° | 114.1° |
| N | S1 | O1 | O5 | 121.9° | 123.0° |
| N | S1 | C10 | O5 | 114.6° | 113.5° |
| N | S1 | C10 | C11 | 108.2° | 107.4° |
| N | S1 | C10 | C15 | 72.6° | 72.3° |
| S1 | N | C9 | H6 | 65.9° | 45.0° |
| S1 | N | C9 | H7 | 52.1° | 75.0° |
| O1 | S1 | C10 | O5 | 130.2° | 132.9° |
| O1 | S1 | C10 | C11 | 136.6° | 6.1° |
| O1 | S1 | C10 | C15 | 42.6° | 174.1° |
| O1 | S1 | N | H8 | 73.6° | 1.4° |
| S1 | C10 | C11 | C15 | 179.2° | 179.7° |
| S1 | C10 | C11 | C12 | 176.4° | 179.7° |
| S1 | C10 | C15 | C14 | 177.1° | 180.0° |
| S1 | C10 | C15 | C16 | 1.0° | 0.0° |
| C10 | S1 | N | H8 | 42.7° | 115.0° |
| S1 | C10 | C11 | H9 | 3.6° | 0.0° |
| C10 | C11 | C12 | H9 | 180.0° | 179.7° |
| C10 | C11 | C12 | O2 | 179.8° | 179.7° |
| C10 | C11 | C12 | C13 | 0.1° | 0.6° |
| C11 | C10 | C15 | C14 | 2.1° | 0.3° |
| C11 | C10 | C15 | C16 | 179.9° | 179.7° |
| C11 | C10 | S1 | O5 | 6.4° | 139.1° |
| C11 | C12 | O2 | C13 | 179.9° | 179.7° |
| C11 | C12 | C13 | O3 | 170.0° | 179.7° |
| C11 | C12 | C13 | C14 | 3.2° | 0.3° |
| C12 | C11 | C10 | C15 | 2.8° | 0.6° |
| C11 | C12 | O2 | H10 | 180.0° | 89.7° |
| O2 | C12 | C13 | O3 | 9.9° | 0.0° |
| O2 | C12 | C13 | C14 | 176.9° | 180.0° |
| O2 | C12 | C11 | H9 | 0.1° | 0.1° |
| C12 | C13 | O3 | C14 | 173.3° | 180.0° |
| C12 | C13 | C14 | C15 | 4.0° | 0.0° |
| C12 | C13 | C14 | H12 | 176.0° | 180.0° |
| C12 | C13 | O3 | H11 | 180.0° | 90.0° |
| C13 | C12 | O2 | H10 | 0.1° | 90.0° |
| C13 | C12 | C11 | H9 | 179.9° | 179.8° |
| O3 | C13 | C14 | C15 | 169.3° | 180.0° |
| O3 | C13 | C14 | H12 | 10.7° | 0.0° |
| C13 | C14 | C15 | H12 | 180.0° | 180.0° |
| C13 | C14 | C15 | C10 | 1.3° | 0.0° |
| C13 | C14 | C15 | C16 | 176.9° | 180.0° |
| C14 | C13 | O3 | H11 | 6.7° | 90.0° |
| C14 | C15 | C10 | C16 | 178.1° | 180.0° |
| C14 | C15 | C16 | C17 | 83.5° | 115.4° |
| C14 | C15 | C16 | C21 | 103.2° | 64.3° |
| C10 | C15 | C16 | C17 | 98.4° | 64.5° |
| C10 | C15 | C16 | C21 | 74.8° | 115.7° |
| C15 | C10 | S1 | O5 | 172.8° | 41.2° |
| C10 | C15 | C14 | H12 | 178.7° | 180.0° |
| C15 | C10 | C11 | H9 | 177.2° | 179.8° |
| C15 | C16 | C17 | C21 | 173.5° | 179.7° |
| C15 | C16 | C17 | C18 | 170.7° | 179.8° |
| C15 | C16 | C21 | C20 | 170.3° | 180.0° |
| C16 | C15 | C14 | H12 | 3.1° | 0.0° |
| C15 | C16 | C21 | H17 | 9.7° | 0.0° |
| C15 | C16 | C17 | H13 | 9.3° | 0.0° |
| C16 | C17 | C18 | H13 | 180.0° | 179.8° |
| C16 | C17 | C18 | C19 | 0.0° | 0.5° |
| C17 | C16 | C21 | C20 | 3.2° | 0.3° |
| C17 | C16 | C21 | H17 | 176.8° | 179.7° |
| C16 | C17 | C18 | H14 | 180.0° | 179.7° |
| C17 | C18 | C19 | H14 | 180.0° | 179.8° |
| C17 | C18 | C19 | O4 | 174.8° | 179.7° |
| C17 | C18 | C19 | C20 | 2.5° | 0.2° |
| C18 | C17 | C16 | C21 | 2.8° | 0.5° |
| C18 | C19 | O4 | C20 | 177.2° | 180.0° |
| C18 | C19 | C20 | C21 | 2.0° | 0.0° |
| C18 | C19 | C20 | H16 | 178.0° | 180.0° |
| C18 | C19 | O4 | H15 | 180.0° | 90.0° |
| C19 | C18 | C17 | H13 | 180.0° | 179.7° |
| O4 | C19 | C20 | C21 | 175.2° | 180.0° |
| O4 | C19 | C20 | H16 | 4.7° | 0.0° |
| O4 | C19 | C18 | H14 | 5.2° | 0.1° |
| C19 | C20 | C21 | H16 | 180.0° | 180.0° |
| C19 | C20 | C21 | C16 | 0.9° | 0.0° |
| C19 | C20 | C21 | H17 | 179.1° | 180.0° |
| C20 | C19 | O4 | H15 | 2.8° | 90.0° |
| C20 | C19 | C18 | H14 | 177.5° | 179.9° |
| C20 | C21 | C16 | H17 | 180.0° | 180.0° |
| C16 | C21 | C20 | H16 | 179.1° | 180.0° |
| C21 | C16 | C17 | H13 | 177.2° | 179.7° |
| O5 | S1 | N | H8 | 157.3° | 131.6° |
| C8 | C22 | C23 | H18 | 180.0° | 179.9° |
| C8 | C22 | C23 | C5 | 0.7° | 0.0° |
| C8 | C22 | C23 | H19 | 179.3° | 180.0° |
| C22 | C8 | C7 | H5 | 176.1° | 180.0° |
| C22 | C8 | C9 | H6 | 14.5° | 150.0° |
| C22 | C8 | C9 | H7 | 103.5° | 30.0° |
| C22 | C23 | C5 | H19 | 180.0° | 180.0° |
| C23 | C5 | S | O6 | 154.0° | 23.8° |
| C23 | C5 | S | O7 | 24.0° | 156.7° |
| C5 | C23 | C22 | H18 | 179.3° | 180.0° |
| C23 | C5 | C6 | H4 | 177.7° | 179.7° |
| O6 | S | C4 | C24 | 166.1° | 156.2° |
| O7 | S | C4 | C24 | 36.1° | 23.3° |
| C4 | C24 | C | H20 | 180.0° | 179.8° |
| C24 | C4 | C3 | H3 | 178.2° | 179.7° |
| C24 | C | C1 | H1 | 177.4° | 179.8° |
| C24 | C | O | H | 5.2° | 89.8° |
| H3 | C3 | C2 | H2 | 0.9° | 0.0° |
| H2 | C2 | C1 | H1 | 1.2° | 0.1° |
| H19 | C23 | C22 | H18 | 0.7° | 0.0° |
| H5 | C7 | C6 | H4 | 0.9° | 0.1° |
| H6 | C9 | N | H8 | 173.0° | 135.1° |
| H7 | C9 | N | H8 | 69.0° | 104.9° |
| H17 | C21 | C20 | H16 | 0.9° | 0.0° |
| H14 | C18 | C17 | H13 | 0.0° | 0.1° |
