O9I
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 | 1.39Å | 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 | 1.39Å | Aromatic |
| C5 | S | sing | 1.76Å | 1.76Å | |
| C6 | S | sing | 1.76Å | 1.76Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| N | C10 | sing | 1.47Å | 1.46Å | |
| S1 | N | sing | 1.66Å | 1.61Å | |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| C11 | S1 | sing | 1.76Å | 1.78Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| O3 | C13 | sing | 1.36Å | 1.36Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| O4 | C14 | sing | 1.36Å | 1.36Å | |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| C17 | C16 | sing | 1.48Å | 1.50Å | |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| O5 | C20 | sing | 1.36Å | 1.37Å | |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| O6 | S1 | doub | 1.42Å | 1.43Å | |
| C9 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| O7 | S | doub | 1.42Å | 1.44Å | |
| S | O8 | doub | 1.42Å | 1.44Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å | |
| O | H | sing | 0.97Å | 0.95Å | |
| C24 | H20 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| O4 | H12 | sing | 0.97Å | 0.95Å | |
| O3 | H11 | sing | 0.97Å | 0.95Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| O5 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 120.6° | 120.1° |
| O | C | C3 | 119.7° | 120.0° |
| C | O | H | 109.5° | 114.0° |
| C | C1 | C2 | 120.3° | 120.0° |
| C1 | C | C3 | 119.6° | 119.8° |
| C | C1 | H1 | 119.9° | 120.0° |
| C1 | C2 | C5 | 119.3° | 120.1° |
| C2 | C1 | H1 | 119.8° | 120.0° |
| C1 | C2 | H2 | 120.3° | 119.9° |
| C | C3 | O1 | 122.6° | 120.1° |
| C | C3 | C4 | 120.0° | 119.8° |
| O1 | C3 | C4 | 117.4° | 120.1° |
| C3 | O1 | H3 | 109.5° | 114.0° |
| C3 | C4 | C5 | 119.7° | 120.0° |
| C3 | C4 | H4 | 120.1° | 120.0° |
| C4 | C5 | C2 | 121.1° | 120.1° |
| C4 | C5 | S | 118.6° | 119.9° |
| C5 | C4 | H4 | 120.1° | 120.0° |
| C2 | C5 | S | 120.3° | 119.9° |
| C5 | C2 | H2 | 120.4° | 119.9° |
| C5 | S | C6 | 104.0° | 107.2° |
| C5 | S | O7 | 107.6° | 106.4° |
| C5 | S | O8 | 108.6° | 106.4° |
| S | C6 | C7 | 120.5° | 120.0° |
| S | C6 | C24 | 119.0° | 120.0° |
| C6 | S | O7 | 108.0° | 106.4° |
| C6 | S | O8 | 108.3° | 106.4° |
| C6 | C7 | C8 | 119.2° | 120.0° |
| C7 | C6 | C24 | 120.5° | 120.0° |
| C6 | C7 | H5 | 120.4° | 119.9° |
| C7 | C8 | C9 | 120.9° | 120.0° |
| C8 | C7 | H5 | 120.4° | 120.1° |
| C7 | C8 | H6 | 119.6° | 120.0° |
| C8 | C9 | C10 | 122.0° | 120.0° |
| C8 | C9 | C23 | 118.5° | 120.0° |
| C9 | C8 | H6 | 119.5° | 120.0° |
| C9 | C10 | N | 113.8° | 109.4° |
| C10 | C9 | C23 | 118.7° | 120.0° |
| C9 | C10 | H7 | 108.4° | 109.4° |
| C9 | C10 | H8 | 108.4° | 109.5° |
| C10 | N | S1 | 118.0° | 120.0° |
| N | C10 | H7 | 108.4° | 109.5° |
| N | C10 | H8 | 108.4° | 109.5° |
| C10 | N | H9 | 107.3° | 120.0° |
| N | S1 | O2 | 106.4° | 106.4° |
| N | S1 | C11 | 107.6° | 107.2° |
| N | S1 | O6 | 107.0° | 106.4° |
| S1 | N | H9 | 107.3° | 120.0° |
| O2 | S1 | C11 | 109.2° | 106.4° |
| O2 | S1 | O6 | 119.2° | 123.2° |
| S1 | C11 | C12 | 114.3° | 119.9° |
| S1 | C11 | C16 | 124.8° | 120.0° |
| C11 | S1 | O6 | 106.9° | 106.4° |
| C11 | C12 | C13 | 120.5° | 120.1° |
| C12 | C11 | C16 | 120.8° | 120.1° |
| C11 | C12 | H10 | 119.7° | 120.0° |
| C12 | C13 | O3 | 118.7° | 119.9° |
| C12 | C13 | C14 | 119.8° | 120.1° |
| C13 | C12 | H10 | 119.7° | 119.9° |
| O3 | C13 | C14 | 121.5° | 120.0° |
| C13 | O3 | H11 | 109.5° | 114.0° |
| C13 | C14 | O4 | 119.1° | 120.0° |
| C13 | C14 | C15 | 119.6° | 120.0° |
| O4 | C14 | C15 | 121.3° | 120.0° |
| C14 | O4 | H12 | 109.5° | 114.0° |
| C14 | C15 | C16 | 122.0° | 119.9° |
| C14 | C15 | H13 | 119.0° | 120.1° |
| C15 | C16 | C11 | 116.9° | 119.9° |
| C15 | C16 | C17 | 116.2° | 120.1° |
| C16 | C15 | H13 | 119.0° | 120.0° |
| C11 | C16 | C17 | 125.6° | 120.1° |
| C16 | C17 | C18 | 120.5° | 120.1° |
| C16 | C17 | C22 | 121.9° | 120.1° |
| C17 | C18 | C19 | 121.5° | 120.0° |
| C18 | C17 | C22 | 117.2° | 119.8° |
| C17 | C18 | H14 | 119.2° | 120.0° |
| C18 | C19 | C20 | 120.1° | 120.1° |
| C19 | C18 | H14 | 119.2° | 120.1° |
| C18 | C19 | H15 | 120.0° | 120.0° |
| C19 | C20 | O5 | 118.9° | 120.0° |
| C19 | C20 | C21 | 119.4° | 120.1° |
| C20 | C19 | H15 | 120.0° | 119.9° |
| O5 | C20 | C21 | 121.7° | 119.9° |
| C20 | O5 | H16 | 109.5° | 114.0° |
| C20 | C21 | C22 | 120.0° | 120.1° |
| C20 | C21 | H17 | 120.0° | 119.9° |
| C21 | C22 | C17 | 121.5° | 119.9° |
| C22 | C21 | H17 | 120.0° | 120.0° |
| C21 | C22 | H18 | 119.2° | 120.1° |
| C17 | C22 | H18 | 119.2° | 120.0° |
| C9 | C23 | C24 | 121.4° | 120.0° |
| C9 | C23 | H19 | 119.3° | 120.0° |
| C23 | C24 | C6 | 119.4° | 120.0° |
| C24 | C23 | H19 | 119.3° | 120.0° |
| C23 | C24 | H20 | 120.3° | 120.0° |
| C6 | C24 | H20 | 120.3° | 120.0° |
| O7 | S | O8 | 119.4° | 123.2° |
| H7 | C10 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | C3 | 178.7° | 179.9° |
| O | C | C1 | C2 | 178.0° | 180.0° |
| O | C | C3 | O1 | 1.1° | 0.3° |
| O | C | C3 | C4 | 178.6° | 179.5° |
| O | C | C1 | H1 | 2.0° | 0.3° |
| C | C1 | C2 | H1 | 180.0° | 179.7° |
| C1 | C | C3 | O1 | 177.6° | 179.7° |
| C1 | C | C3 | C4 | 0.1° | 0.6° |
| C | C1 | C2 | C5 | 0.4° | 0.3° |
| C | C1 | C2 | H2 | 179.6° | 179.7° |
| C1 | C | O | H | 180.0° | 90.0° |
| C2 | C1 | C | C3 | 0.7° | 0.0° |
| C1 | C2 | C5 | C4 | 0.4° | 0.0° |
| C1 | C2 | C5 | H2 | 180.0° | 179.9° |
| C1 | C2 | C5 | S | 179.8° | 180.0° |
| C | C3 | O1 | C4 | 177.5° | 179.1° |
| C | C3 | C4 | C5 | 0.7° | 0.9° |
| C3 | C | C1 | H1 | 179.3° | 179.7° |
| C | C3 | C4 | H4 | 179.3° | 179.1° |
| C | C3 | O1 | H3 | 180.0° | 90.9° |
| C3 | C | O | H | 1.3° | 90.1° |
| O1 | C3 | C4 | C5 | 176.9° | 180.0° |
| O1 | C3 | C4 | H4 | 3.1° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C2 | 1.0° | 0.6° |
| C3 | C4 | C5 | S | 179.6° | 179.4° |
| C4 | C3 | O1 | H3 | 2.4° | 90.0° |
| C4 | C5 | C2 | S | 179.4° | 180.0° |
| C4 | C5 | S | C6 | 84.5° | 90.0° |
| C4 | C5 | S | O7 | 29.9° | 156.4° |
| C4 | C5 | S | O8 | 160.4° | 23.5° |
| C4 | C5 | C2 | H2 | 179.6° | 180.0° |
| C2 | C5 | S | C6 | 94.9° | 90.0° |
| C2 | C5 | S | O7 | 150.7° | 23.5° |
| C2 | C5 | S | O8 | 20.2° | 156.4° |
| C5 | C2 | C1 | H1 | 179.6° | 179.9° |
| C2 | C5 | C4 | H4 | 179.0° | 179.4° |
| C5 | S | C6 | O7 | 114.1° | 113.5° |
| C5 | S | C6 | O8 | 115.4° | 113.5° |
| C5 | S | C6 | C7 | 86.9° | 90.0° |
| C5 | S | C6 | C24 | 93.7° | 89.8° |
| C5 | S | O7 | O8 | 124.2° | 123.0° |
| S | C5 | C2 | H2 | 0.2° | 0.1° |
| S | C5 | C4 | H4 | 0.4° | 0.6° |
| S | C6 | C7 | C24 | 179.3° | 179.8° |
| S | C6 | C7 | C8 | 176.7° | 180.0° |
| S | C6 | C24 | C23 | 176.3° | 179.6° |
| C6 | S | O7 | O8 | 124.1° | 123.0° |
| S | C6 | C7 | H5 | 3.3° | 0.0° |
| S | C6 | C24 | H20 | 3.8° | 0.3° |
| C6 | C7 | C8 | H5 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 1.0° | 0.0° |
| C7 | C6 | C24 | C23 | 3.1° | 0.6° |
| C7 | C6 | S | O7 | 158.9° | 156.5° |
| C7 | C6 | S | O8 | 28.4° | 23.5° |
| C6 | C7 | C8 | H6 | 179.0° | 179.9° |
| C7 | C6 | C24 | H20 | 176.9° | 179.9° |
| C7 | C8 | C9 | H6 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 166.0° | 180.0° |
| C7 | C8 | C9 | C23 | 4.1° | 0.0° |
| C8 | C7 | C6 | C24 | 2.6° | 0.2° |
| C8 | C9 | C10 | C23 | 170.0° | 180.0° |
| C8 | C9 | C10 | N | 46.1° | 90.0° |
| C8 | C9 | C23 | C24 | 3.6° | 0.4° |
| C9 | C8 | C7 | H5 | 179.0° | 180.0° |
| C8 | C9 | C10 | H7 | 166.7° | 150.0° |
| C8 | C9 | C10 | H8 | 74.6° | 30.0° |
| C8 | C9 | C23 | H19 | 176.4° | 179.9° |
| C9 | C10 | N | H7 | 120.6° | 119.9° |
| C9 | C10 | N | H8 | 120.6° | 120.0° |
| C9 | C10 | N | S1 | 176.2° | 165.0° |
| C10 | C9 | C23 | C24 | 166.8° | 179.7° |
| C10 | C9 | C8 | H6 | 14.0° | 0.1° |
| C9 | C10 | H7 | H8 | 118.0° | 120.0° |
| C10 | C9 | C23 | H19 | 13.3° | 0.1° |
| C9 | C10 | N | H9 | 55.0° | 15.1° |
| C10 | N | S1 | H9 | 121.2° | 179.9° |
| C10 | N | S1 | O2 | 172.6° | 48.5° |
| C10 | N | S1 | C11 | 70.4° | 65.0° |
| C10 | N | S1 | O6 | 44.2° | 178.5° |
| N | C10 | C9 | C23 | 143.9° | 90.0° |
| N | C10 | H7 | H8 | 118.0° | 120.1° |
| N | S1 | O2 | C11 | 115.8° | 114.1° |
| N | S1 | O2 | O6 | 121.0° | 123.0° |
| N | S1 | C11 | O6 | 114.7° | 113.5° |
| N | S1 | C11 | C12 | 105.1° | 108.0° |
| N | S1 | C11 | C16 | 78.1° | 72.3° |
| S1 | N | C10 | H7 | 63.2° | 45.0° |
| S1 | N | C10 | H8 | 55.5° | 75.0° |
| O2 | S1 | C11 | O6 | 130.3° | 132.9° |
| O2 | S1 | C11 | C12 | 139.9° | 138.5° |
| O2 | S1 | C11 | C16 | 36.9° | 41.3° |
| O2 | S1 | N | H9 | 66.2° | 131.5° |
| S1 | C11 | C12 | C16 | 176.9° | 179.7° |
| S1 | C11 | C12 | C13 | 173.7° | 180.0° |
| S1 | C11 | C16 | C15 | 170.5° | 180.0° |
| S1 | C11 | C16 | C17 | 23.2° | 0.0° |
| C11 | S1 | N | H9 | 50.8° | 115.0° |
| S1 | C11 | C12 | H10 | 6.3° | 0.0° |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | O3 | 177.6° | 179.7° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C16 | C15 | 6.1° | 0.3° |
| C12 | C11 | C16 | C17 | 160.2° | 179.7° |
| C12 | C11 | S1 | O6 | 9.6° | 5.6° |
| C12 | C13 | O3 | C14 | 177.5° | 179.8° |
| C12 | C13 | C14 | O4 | 177.9° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.2° |
| C13 | C12 | C11 | C16 | 3.2° | 0.3° |
| C12 | C13 | O3 | H11 | 180.0° | 89.8° |
| O3 | C13 | C14 | O4 | 4.7° | 0.2° |
| O3 | C13 | C14 | C15 | 177.6° | 180.0° |
| O3 | C13 | C12 | H10 | 2.4° | 0.2° |
| C13 | C14 | O4 | C15 | 177.7° | 179.8° |
| C13 | C14 | C15 | C16 | 3.0° | 0.2° |
| C13 | C14 | C15 | H13 | 177.0° | 179.7° |
| C13 | C14 | O4 | H12 | 180.0° | 90.2° |
| C14 | C13 | O3 | H11 | 2.5° | 89.9° |
| C14 | C13 | C12 | H10 | 179.9° | 180.0° |
| O4 | C14 | C15 | C16 | 174.6° | 180.0° |
| O4 | C14 | C15 | H13 | 5.4° | 0.1° |
| C14 | C15 | C16 | H13 | 180.0° | 179.9° |
| C14 | C15 | C16 | C11 | 6.1° | 0.1° |
| C14 | C15 | C16 | C17 | 161.6° | 180.0° |
| C15 | C14 | O4 | H12 | 2.3° | 90.0° |
| C15 | C16 | C11 | C17 | 166.3° | 180.0° |
| C15 | C16 | C17 | C18 | 30.7° | 115.7° |
| C15 | C16 | C17 | C22 | 156.3° | 63.7° |
| C11 | C16 | C17 | C18 | 135.7° | 64.3° |
| C11 | C16 | C17 | C22 | 37.2° | 116.2° |
| C16 | C11 | S1 | O6 | 167.2° | 174.2° |
| C11 | C16 | C15 | H13 | 173.9° | 180.0° |
| C16 | C11 | C12 | H10 | 176.8° | 179.7° |
| C16 | C17 | C18 | C22 | 173.3° | 179.5° |
| C16 | C17 | C18 | C19 | 168.6° | 180.0° |
| C16 | C17 | C22 | C21 | 168.3° | 179.9° |
| C17 | C16 | C15 | H13 | 18.4° | 0.0° |
| C16 | C17 | C18 | H14 | 11.4° | 0.3° |
| C16 | C17 | C22 | H18 | 11.7° | 0.3° |
| C17 | C18 | C19 | H14 | 180.0° | 179.7° |
| C17 | C18 | C19 | C20 | 0.7° | 0.3° |
| C18 | C17 | C22 | C21 | 4.8° | 0.5° |
| C17 | C18 | C19 | H15 | 179.3° | 179.8° |
| C18 | C17 | C22 | H18 | 175.1° | 179.7° |
| C18 | C19 | C20 | H15 | 180.0° | 179.9° |
| C18 | C19 | C20 | O5 | 174.9° | 180.0° |
| C18 | C19 | C20 | C21 | 3.4° | 0.0° |
| C19 | C18 | C17 | C22 | 4.7° | 0.5° |
| C19 | C20 | O5 | C21 | 178.2° | 180.0° |
| C19 | C20 | C21 | C22 | 3.3° | 0.0° |
| C20 | C19 | C18 | H14 | 179.3° | 179.9° |
| C19 | C20 | C21 | H17 | 176.7° | 180.0° |
| C19 | C20 | O5 | H16 | 180.0° | 89.9° |
| O5 | C20 | C21 | C22 | 175.0° | 180.0° |
| O5 | C20 | C19 | H15 | 5.1° | 0.1° |
| O5 | C20 | C21 | H17 | 5.0° | 0.0° |
| C20 | C21 | C22 | H17 | 180.0° | 179.9° |
| C20 | C21 | C22 | C17 | 0.9° | 0.2° |
| C21 | C20 | C19 | H15 | 176.6° | 179.9° |
| C20 | C21 | C22 | H18 | 179.0° | 180.0° |
| C21 | C20 | O5 | H16 | 1.7° | 90.1° |
| C21 | C22 | C17 | H18 | 180.0° | 179.8° |
| C22 | C17 | C18 | H14 | 175.3° | 179.7° |
| C17 | C22 | C21 | H17 | 179.1° | 179.7° |
| O6 | S1 | N | H9 | 165.4° | 1.5° |
| C9 | C23 | C24 | H19 | 180.0° | 179.7° |
| C9 | C23 | C24 | C6 | 0.1° | 0.6° |
| C23 | C9 | C8 | H6 | 176.0° | 180.0° |
| C23 | C9 | C10 | H7 | 23.3° | 30.0° |
| C23 | C9 | C10 | H8 | 95.5° | 150.0° |
| C9 | C23 | C24 | H20 | 179.9° | 180.0° |
| C23 | C24 | C6 | H20 | 180.0° | 179.4° |
| C24 | C6 | S | O7 | 20.4° | 23.7° |
| C24 | C6 | S | O8 | 150.9° | 156.7° |
| C24 | C6 | C7 | H5 | 177.4° | 179.8° |
| C6 | C24 | C23 | H19 | 179.9° | 179.6° |
| H1 | C1 | C2 | H2 | 0.4° | 0.0° |
| H5 | C7 | C8 | H6 | 1.0° | 0.1° |
| H7 | C10 | N | H9 | 175.6° | 135.0° |
| H8 | C10 | N | H9 | 65.7° | 104.9° |
| H14 | C18 | C19 | H15 | 0.7° | 0.0° |
| H17 | C21 | C22 | H18 | 1.0° | 0.1° |
| H19 | C23 | C24 | H20 | 0.1° | 0.3° |
