I8R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | O1 | sing | 1.43Å | 1.37Å | |
| O1 | C8 | sing | 1.36Å | 1.36Å | |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.39Å | Aromatic |
| C11 | O2 | sing | 1.43Å | 1.45Å | |
| O2 | C10 | sing | 1.36Å | 1.38Å | |
| C10 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | N | sing | 1.35Å | 1.40Å | Aromatic |
| C6 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| N | C5 | doub | 1.28Å | 1.30Å | Aromatic |
| C12 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | O3 | sing | 1.36Å | 1.37Å | |
| C14 | S | sing | 1.76Å | 1.73Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.45Å | |
| C5 | S | sing | 1.71Å | 1.75Å | Aromatic |
| C4 | C3 | sing | 1.53Å | 1.33Å | |
| O3 | C13 | sing | 1.43Å | 1.38Å | |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.46Å | |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | O4 | sing | 1.36Å | 1.36Å | |
| C17 | C | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | O4 | sing | 1.43Å | 1.37Å | |
| C1 | C | sing | 1.39Å | 1.38Å | Aromatic |
| C | O | sing | 1.36Å | 1.36Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H19 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| O | H | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | O1 | C8 | 117.2° | 117.0° |
| O1 | C9 | H6 | 109.5° | 109.5° |
| O1 | C9 | H7 | 109.5° | 109.4° |
| O1 | C9 | H5 | 109.5° | 109.5° |
| O1 | C8 | C7 | 125.0° | 119.8° |
| O1 | C8 | C10 | 114.2° | 119.7° |
| C7 | C8 | C10 | 120.8° | 120.5° |
| C8 | C7 | C6 | 119.2° | 120.4° |
| C8 | C7 | H4 | 120.4° | 119.8° |
| C8 | C10 | O2 | 120.5° | 120.1° |
| C8 | C10 | C12 | 119.9° | 119.9° |
| C7 | C6 | N | 126.6° | 129.5° |
| C7 | C6 | C14 | 119.8° | 118.7° |
| C6 | C7 | H4 | 120.4° | 119.8° |
| C11 | O2 | C10 | 116.4° | 117.1° |
| O2 | C11 | H9 | 109.5° | 109.4° |
| O2 | C11 | H8 | 109.5° | 109.4° |
| O2 | C11 | H10 | 109.5° | 109.5° |
| O2 | C10 | C12 | 119.6° | 120.1° |
| C10 | C12 | C14 | 119.3° | 120.1° |
| C10 | C12 | O3 | 121.4° | 120.0° |
| N | C6 | C14 | 113.5° | 111.8° |
| C6 | N | C5 | 111.0° | 117.8° |
| C6 | C14 | C12 | 121.0° | 120.4° |
| C6 | C14 | S | 111.2° | 108.0° |
| N | C5 | C4 | 122.7° | 124.2° |
| N | C5 | S | 116.0° | 111.5° |
| C14 | C12 | O3 | 119.3° | 120.0° |
| C12 | C14 | S | 127.5° | 131.5° |
| C12 | O3 | C13 | 111.4° | 117.0° |
| C14 | S | C5 | 88.3° | 90.8° |
| C4 | C5 | S | 121.1° | 124.3° |
| C5 | C4 | C3 | 124.6° | 109.5° |
| C5 | C4 | H3 | 105.6° | 109.4° |
| C5 | C4 | H19 | 105.6° | 109.5° |
| C4 | C3 | C2 | 124.7° | 109.5° |
| C3 | C4 | H3 | 105.6° | 109.5° |
| C3 | C4 | H19 | 105.6° | 109.5° |
| C4 | C3 | H2 | 105.5° | 109.5° |
| C4 | C3 | H20 | 105.5° | 109.5° |
| O3 | C13 | H11 | 109.5° | 109.5° |
| O3 | C13 | H13 | 109.5° | 109.5° |
| O3 | C13 | H12 | 109.5° | 109.5° |
| C16 | C15 | C2 | 121.1° | 120.2° |
| C15 | C16 | C17 | 119.7° | 120.0° |
| C16 | C15 | H14 | 119.5° | 119.9° |
| C15 | C16 | H15 | 120.1° | 120.0° |
| C15 | C2 | C3 | 118.8° | 120.0° |
| C15 | C2 | C1 | 118.7° | 120.1° |
| C2 | C15 | H14 | 119.5° | 119.9° |
| C3 | C2 | C1 | 122.1° | 119.9° |
| C2 | C3 | H2 | 105.5° | 109.5° |
| C2 | C3 | H20 | 105.5° | 109.5° |
| C16 | C17 | O4 | 125.6° | 120.1° |
| C16 | C17 | C | 120.0° | 119.8° |
| C17 | C16 | H15 | 120.1° | 120.0° |
| C2 | C1 | C | 120.9° | 120.0° |
| C2 | C1 | H1 | 119.5° | 120.0° |
| O4 | C17 | C | 114.4° | 120.1° |
| C17 | O4 | C18 | 115.8° | 117.0° |
| C17 | C | C1 | 119.5° | 119.9° |
| C17 | C | O | 119.9° | 120.1° |
| O4 | C18 | H16 | 109.5° | 109.5° |
| O4 | C18 | H17 | 109.5° | 109.5° |
| O4 | C18 | H18 | 109.4° | 109.4° |
| C1 | C | O | 120.5° | 120.0° |
| C | C1 | H1 | 119.5° | 120.0° |
| C | O | H | 109.5° | 114.0° |
| H3 | C4 | H19 | 109.5° | 109.5° |
| H9 | C11 | H8 | 109.4° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H8 | C11 | H10 | 109.5° | 109.5° |
| H11 | C13 | H13 | 109.5° | 109.4° |
| H11 | C13 | H12 | 109.5° | 109.5° |
| H13 | C13 | H12 | 109.5° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.5° |
| H16 | C18 | H18 | 109.5° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.4° |
| H2 | C3 | H20 | 109.5° | 109.5° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H6 | C9 | H5 | 109.5° | 109.5° |
| H7 | C9 | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | O1 | C8 | C7 | 1.4° | 0.0° |
| C9 | O1 | C8 | C10 | 179.9° | 179.7° |
| O1 | C9 | H6 | H7 | 120.0° | 120.0° |
| O1 | C9 | H6 | H5 | 120.0° | 120.0° |
| O1 | C9 | H7 | H5 | 120.0° | 119.9° |
| O1 | C8 | C7 | C10 | 178.6° | 179.7° |
| O1 | C8 | C7 | C6 | 178.8° | 179.8° |
| O1 | C8 | C10 | O2 | 3.9° | 0.3° |
| O1 | C8 | C10 | C12 | 177.5° | 179.7° |
| O1 | C8 | C7 | H4 | 1.2° | 0.4° |
| C8 | O1 | C9 | H6 | 180.0° | 60.0° |
| C8 | O1 | C9 | H7 | 60.0° | 60.0° |
| C8 | O1 | C9 | H5 | 60.0° | 179.9° |
| C8 | C7 | C6 | H4 | 180.0° | 179.9° |
| C7 | C8 | C10 | O2 | 177.4° | 180.0° |
| C7 | C8 | C10 | C12 | 1.2° | 0.0° |
| C8 | C7 | C6 | N | 173.5° | 179.9° |
| C8 | C7 | C6 | C14 | 1.7° | 0.1° |
| C10 | C8 | C7 | C6 | 0.2° | 0.1° |
| C8 | C10 | O2 | C11 | 67.2° | 90.1° |
| C8 | C10 | O2 | C12 | 178.6° | 180.0° |
| C8 | C10 | C12 | C14 | 1.1° | 0.0° |
| C8 | C10 | C12 | O3 | 179.7° | 180.0° |
| C10 | C8 | C7 | H4 | 179.8° | 179.9° |
| C7 | C6 | N | C14 | 175.4° | 180.0° |
| C7 | C6 | N | C5 | 174.3° | 180.0° |
| C7 | C6 | C14 | C12 | 1.9° | 0.1° |
| C7 | C6 | C14 | S | 175.3° | 180.0° |
| C11 | O2 | C10 | C12 | 114.2° | 89.9° |
| O2 | C11 | H9 | H8 | 120.0° | 119.9° |
| O2 | C11 | H9 | H10 | 120.0° | 120.0° |
| O2 | C11 | H8 | H10 | 120.0° | 120.0° |
| O2 | C10 | C12 | C14 | 177.6° | 180.0° |
| O2 | C10 | C12 | O3 | 1.7° | 0.0° |
| C10 | O2 | C11 | H9 | 180.0° | 58.7° |
| C10 | O2 | C11 | H8 | 60.0° | 61.3° |
| C10 | O2 | C11 | H10 | 60.0° | 178.6° |
| C10 | C12 | C14 | C6 | 0.5° | 0.1° |
| C10 | C12 | C14 | O3 | 179.2° | 180.0° |
| C10 | C12 | C14 | S | 172.7° | 179.9° |
| C10 | C12 | O3 | C13 | 88.5° | 90.2° |
| N | C6 | C14 | C12 | 173.9° | 179.9° |
| N | C6 | C14 | S | 0.5° | 0.0° |
| C6 | N | C5 | C4 | 173.1° | 179.9° |
| C6 | N | C5 | S | 1.3° | 0.0° |
| N | C6 | C7 | H4 | 6.5° | 0.0° |
| C14 | C6 | N | C5 | 1.1° | 0.0° |
| C6 | C14 | C12 | S | 172.3° | 179.9° |
| C6 | C14 | C12 | O3 | 178.7° | 180.0° |
| C6 | C14 | S | C5 | 0.2° | 0.0° |
| C14 | C6 | C7 | H4 | 178.3° | 180.0° |
| N | C5 | S | C14 | 0.9° | 0.0° |
| N | C5 | C4 | S | 174.2° | 180.0° |
| N | C5 | C4 | C3 | 166.3° | 90.1° |
| N | C5 | C4 | H3 | 71.6° | 150.0° |
| N | C5 | C4 | H19 | 44.3° | 30.0° |
| C12 | C14 | S | C5 | 172.7° | 179.9° |
| C14 | C12 | O3 | C13 | 92.3° | 89.9° |
| O3 | C12 | C14 | S | 6.5° | 0.1° |
| C12 | O3 | C13 | H11 | 180.0° | 178.8° |
| C12 | O3 | C13 | H13 | 60.0° | 61.3° |
| C12 | O3 | C13 | H12 | 60.0° | 58.7° |
| C14 | S | C5 | C4 | 173.6° | 180.0° |
| C5 | C4 | C3 | H3 | 122.1° | 119.9° |
| C5 | C4 | C3 | H19 | 122.0° | 120.0° |
| C5 | C4 | C3 | C2 | 87.6° | 180.0° |
| C5 | C4 | H3 | H19 | 113.2° | 120.0° |
| C5 | C4 | C3 | H2 | 150.3° | 59.9° |
| C5 | C4 | C3 | H20 | 34.5° | 60.0° |
| S | C5 | C4 | C3 | 19.5° | 90.0° |
| S | C5 | C4 | H3 | 102.5° | 30.0° |
| S | C5 | C4 | H19 | 141.6° | 150.0° |
| C4 | C3 | C2 | C15 | 8.9° | 90.3° |
| C4 | C3 | C2 | H2 | 122.1° | 120.0° |
| C4 | C3 | C2 | H20 | 122.1° | 120.0° |
| C4 | C3 | C2 | C1 | 178.8° | 90.0° |
| C3 | C4 | H3 | H19 | 113.2° | 120.1° |
| C4 | C3 | H2 | H20 | 113.1° | 120.0° |
| O3 | C13 | H11 | H13 | 120.0° | 120.0° |
| O3 | C13 | H11 | H12 | 120.0° | 120.0° |
| O3 | C13 | H13 | H12 | 120.0° | 120.0° |
| C16 | C15 | C2 | H14 | 180.0° | 179.9° |
| C16 | C15 | C2 | C3 | 170.3° | 179.7° |
| C15 | C16 | C17 | H15 | 180.0° | 180.0° |
| C16 | C15 | C2 | C1 | 2.3° | 0.0° |
| C15 | C16 | C17 | O4 | 176.2° | 180.0° |
| C15 | C16 | C17 | C | 1.0° | 0.0° |
| C15 | C2 | C3 | C1 | 172.3° | 179.7° |
| C2 | C15 | C16 | C17 | 1.0° | 0.0° |
| C15 | C2 | C1 | C | 1.6° | 0.1° |
| C15 | C2 | C1 | H1 | 178.4° | 180.0° |
| C2 | C15 | C16 | H15 | 179.1° | 180.0° |
| C15 | C2 | C3 | H2 | 131.0° | 29.7° |
| C15 | C2 | C3 | H20 | 113.1° | 149.7° |
| C3 | C2 | C1 | C | 170.7° | 179.7° |
| C2 | C3 | C4 | H3 | 34.5° | 60.0° |
| C2 | C3 | C4 | H19 | 150.4° | 60.0° |
| C3 | C2 | C1 | H1 | 9.3° | 0.3° |
| C3 | C2 | C15 | H14 | 9.7° | 0.4° |
| C2 | C3 | H2 | H20 | 113.2° | 120.0° |
| C16 | C17 | O4 | C | 177.4° | 179.9° |
| C16 | C17 | O4 | C18 | 10.1° | 0.0° |
| C16 | C17 | C | C1 | 1.7° | 0.0° |
| C16 | C17 | C | O | 177.9° | 179.9° |
| C17 | C16 | C15 | H14 | 179.0° | 179.9° |
| C2 | C1 | C | C17 | 0.4° | 0.0° |
| C2 | C1 | C | H1 | 180.0° | 179.9° |
| C2 | C1 | C | O | 179.2° | 180.0° |
| C1 | C2 | C15 | H14 | 177.8° | 180.0° |
| C1 | C2 | C3 | H2 | 56.7° | 150.0° |
| C1 | C2 | C3 | H20 | 59.2° | 30.0° |
| O4 | C17 | C | C1 | 175.9° | 179.9° |
| O4 | C17 | C | O | 4.6° | 0.0° |
| O4 | C17 | C16 | H15 | 3.8° | 0.0° |
| C17 | O4 | C18 | H16 | 180.0° | 60.0° |
| C17 | O4 | C18 | H17 | 60.0° | 60.0° |
| C17 | O4 | C18 | H18 | 60.0° | 180.0° |
| C | C17 | O4 | C18 | 167.3° | 179.9° |
| C17 | C | C1 | O | 179.6° | 179.9° |
| C17 | C | C1 | H1 | 179.7° | 180.0° |
| C | C17 | C16 | H15 | 178.9° | 180.0° |
| C17 | C | O | H | 180.0° | 89.9° |
| O4 | C18 | H16 | H17 | 120.0° | 120.0° |
| O4 | C18 | H16 | H18 | 120.0° | 120.0° |
| O4 | C18 | H17 | H18 | 120.0° | 119.9° |
| C1 | C | O | H | 0.4° | 90.0° |
| O | C | C1 | H1 | 0.8° | 0.1° |
| H3 | C4 | C3 | H2 | 87.6° | 60.0° |
| H3 | C4 | C3 | H20 | 156.5° | 180.0° |
| H19 | C4 | C3 | H2 | 28.3° | 180.0° |
| H19 | C4 | C3 | H20 | 87.6° | 60.0° |
| H9 | C11 | H8 | H10 | 120.0° | 120.1° |
| H11 | C13 | H13 | H12 | 120.0° | 120.0° |
| H14 | C15 | C16 | H15 | 0.9° | 0.1° |
| H16 | C18 | H17 | H18 | 120.0° | 120.0° |
| H6 | C9 | H7 | H5 | 120.0° | 120.0° |
