8JO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.37Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.36Å | Aromatic |
| C7 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.43Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.43Å | Aromatic |
| C6 | C1 | doub | 1.41Å | 1.43Å | Aromatic |
| O1 | C4 | sing | 1.36Å | 1.37Å | |
| O1 | C11 | sing | 1.43Å | 1.43Å | |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| C4 | C3 | sing | 1.37Å | 1.37Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.77Å | |
| C1 | C2 | sing | 1.36Å | 1.37Å | Aromatic |
| S1 | N1 | sing | 1.66Å | 1.63Å | |
| S1 | O3 | doub | 1.42Å | 1.43Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| N1 | C12 | sing | 1.40Å | 1.42Å | |
| C17 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.40Å | 1.38Å | Aromatic |
| C15 | F1 | sing | 1.35Å | 1.35Å | |
| C14 | C18 | sing | 1.48Å | 1.51Å | |
| C18 | O4 | doub | 1.22Å | 1.25Å | |
| C18 | O5 | sing | 1.35Å | 1.24Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| O5 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 121.1° | 120.9° |
| C8 | C9 | C10 | 120.3° | 121.0° |
| C9 | C8 | H5 | 119.5° | 119.5° |
| C8 | C9 | H6 | 119.8° | 119.5° |
| C8 | C7 | C5 | 120.1° | 119.7° |
| C8 | C7 | H4 | 120.0° | 120.2° |
| C7 | C8 | H5 | 119.5° | 119.5° |
| C9 | C10 | C6 | 120.5° | 119.6° |
| C10 | C9 | H6 | 119.8° | 119.5° |
| C9 | C10 | H7 | 119.7° | 120.2° |
| C7 | C5 | C6 | 119.0° | 119.4° |
| C7 | C5 | C4 | 122.5° | 121.3° |
| C5 | C7 | H4 | 120.0° | 120.2° |
| C10 | C6 | C5 | 119.0° | 119.4° |
| C10 | C6 | C1 | 122.8° | 121.2° |
| C6 | C10 | H7 | 119.8° | 120.2° |
| C6 | C5 | C4 | 118.5° | 119.3° |
| C5 | C6 | C1 | 118.2° | 119.4° |
| C5 | C4 | O1 | 115.0° | 120.2° |
| C5 | C4 | C3 | 121.2° | 119.6° |
| C6 | C1 | S1 | 122.6° | 120.1° |
| C6 | C1 | C2 | 121.4° | 119.7° |
| C4 | O1 | C11 | 117.0° | 117.0° |
| O1 | C4 | C3 | 123.8° | 120.2° |
| O1 | C11 | H1 | 109.5° | 109.4° |
| O1 | C11 | H2 | 109.5° | 109.5° |
| O1 | C11 | H3 | 109.5° | 109.4° |
| O2 | S1 | C1 | 110.3° | 106.4° |
| O2 | S1 | N1 | 106.9° | 106.4° |
| O2 | S1 | O3 | 117.4° | 123.2° |
| C4 | C3 | C2 | 120.5° | 120.9° |
| C4 | C3 | H10 | 119.7° | 119.5° |
| S1 | C1 | C2 | 116.0° | 120.1° |
| C1 | S1 | N1 | 106.2° | 107.2° |
| C1 | S1 | O3 | 108.0° | 106.4° |
| C1 | C2 | C3 | 120.1° | 121.1° |
| C1 | C2 | H13 | 119.9° | 119.5° |
| N1 | S1 | O3 | 107.5° | 106.4° |
| S1 | N1 | C12 | 125.3° | 120.0° |
| S1 | N1 | H9 | 105.4° | 120.1° |
| C2 | C3 | H10 | 119.7° | 119.6° |
| C3 | C2 | H13 | 120.0° | 119.4° |
| N1 | C12 | C17 | 119.1° | 120.0° |
| N1 | C12 | C13 | 120.7° | 120.0° |
| C12 | N1 | H9 | 105.4° | 119.9° |
| C12 | C17 | C16 | 120.1° | 120.3° |
| C17 | C12 | C13 | 120.2° | 120.1° |
| C12 | C17 | H12 | 120.0° | 119.8° |
| C17 | C16 | C15 | 118.6° | 120.2° |
| C17 | C16 | H11 | 120.7° | 120.0° |
| C16 | C17 | H12 | 119.9° | 119.8° |
| C12 | C13 | C14 | 120.2° | 119.8° |
| C12 | C13 | H8 | 119.9° | 120.1° |
| C16 | C15 | C14 | 123.2° | 119.9° |
| C16 | C15 | F1 | 117.5° | 120.1° |
| C15 | C16 | H11 | 120.7° | 119.9° |
| C13 | C14 | C15 | 117.7° | 119.7° |
| C13 | C14 | C18 | 120.3° | 120.1° |
| C14 | C13 | H8 | 119.9° | 120.1° |
| C14 | C15 | F1 | 119.3° | 120.0° |
| C15 | C14 | C18 | 122.0° | 120.2° |
| C14 | C18 | O4 | 117.7° | 120.0° |
| C14 | C18 | O5 | 118.4° | 120.1° |
| O4 | C18 | O5 | 123.9° | 120.0° |
| C18 | O5 | H14 | 109.5° | 117.0° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H1 | C11 | H3 | 109.4° | 109.5° |
| H2 | C11 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C8 | C9 | C10 | H6 | 180.0° | 180.0° |
| C9 | C8 | C7 | C5 | 0.2° | 0.0° |
| C8 | C9 | C10 | C6 | 0.4° | 0.0° |
| C9 | C8 | C7 | H4 | 179.8° | 179.9° |
| C8 | C9 | C10 | H7 | 179.6° | 180.0° |
| C7 | C8 | C9 | C10 | 0.4° | 0.0° |
| C8 | C7 | C5 | H4 | 180.0° | 179.9° |
| C8 | C7 | C5 | C6 | 0.1° | 0.0° |
| C8 | C7 | C5 | C4 | 179.8° | 180.0° |
| C7 | C8 | C9 | H6 | 179.6° | 180.0° |
| C9 | C10 | C6 | H7 | 180.0° | 180.0° |
| C9 | C10 | C6 | C5 | 0.1° | 0.0° |
| C9 | C10 | C6 | C1 | 179.8° | 180.0° |
| C10 | C9 | C8 | H5 | 179.6° | 180.0° |
| C7 | C5 | C6 | C10 | 0.1° | 0.1° |
| C7 | C5 | C6 | C4 | 179.7° | 179.9° |
| C7 | C5 | C6 | C1 | 179.6° | 180.0° |
| C7 | C5 | C4 | O1 | 1.2° | 0.2° |
| C7 | C5 | C4 | C3 | 179.3° | 180.0° |
| C5 | C7 | C8 | H5 | 179.8° | 180.0° |
| C10 | C6 | C5 | C1 | 179.7° | 180.0° |
| C10 | C6 | C5 | C4 | 179.8° | 180.0° |
| C10 | C6 | C1 | S1 | 1.7° | 0.0° |
| C10 | C6 | C1 | C2 | 179.2° | 180.0° |
| C6 | C10 | C9 | H6 | 179.6° | 180.0° |
| C6 | C5 | C4 | O1 | 179.1° | 179.7° |
| C6 | C5 | C4 | C3 | 1.0° | 0.1° |
| C5 | C6 | C1 | S1 | 178.6° | 180.0° |
| C5 | C6 | C1 | C2 | 1.1° | 0.0° |
| C6 | C5 | C7 | H4 | 179.9° | 180.0° |
| C5 | C6 | C10 | H7 | 179.8° | 179.9° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C5 | C4 | O1 | C3 | 178.0° | 179.8° |
| C5 | C4 | O1 | C11 | 168.5° | 179.7° |
| C5 | C4 | C3 | C2 | 1.2° | 0.1° |
| C4 | C5 | C7 | H4 | 0.2° | 0.1° |
| C5 | C4 | C3 | H10 | 178.8° | 180.0° |
| C6 | C1 | S1 | O2 | 44.8° | 177.4° |
| C6 | C1 | S1 | C2 | 177.6° | 179.9° |
| C6 | C1 | S1 | N1 | 70.6° | 63.9° |
| C6 | C1 | S1 | O3 | 174.4° | 49.7° |
| C6 | C1 | C2 | C3 | 1.0° | 0.0° |
| C1 | C6 | C10 | H7 | 0.1° | 0.0° |
| C6 | C1 | C2 | H13 | 179.0° | 180.0° |
| O1 | C4 | C3 | C2 | 179.1° | 179.7° |
| C4 | O1 | C11 | H1 | 180.0° | 180.0° |
| C4 | O1 | C11 | H2 | 60.0° | 60.0° |
| C4 | O1 | C11 | H3 | 60.0° | 60.0° |
| O1 | C4 | C3 | H10 | 0.9° | 0.2° |
| C11 | O1 | C4 | C3 | 9.5° | 0.0° |
| O1 | C11 | H1 | H2 | 120.0° | 120.0° |
| O1 | C11 | H1 | H3 | 120.0° | 119.9° |
| O1 | C11 | H2 | H3 | 120.0° | 120.0° |
| O2 | S1 | C1 | N1 | 115.4° | 113.5° |
| O2 | S1 | C1 | O3 | 129.6° | 132.9° |
| O2 | S1 | C1 | C2 | 137.6° | 2.5° |
| O2 | S1 | N1 | O3 | 126.9° | 132.9° |
| O2 | S1 | N1 | C12 | 170.4° | 52.3° |
| O2 | S1 | N1 | H9 | 67.5° | 127.8° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C4 | C3 | C2 | H10 | 180.0° | 179.9° |
| C4 | C3 | C2 | H13 | 179.8° | 179.9° |
| C1 | S1 | N1 | O3 | 115.4° | 113.6° |
| S1 | C1 | C2 | C3 | 178.6° | 180.0° |
| C1 | S1 | N1 | C12 | 52.6° | 61.3° |
| C1 | S1 | N1 | H9 | 174.8° | 118.7° |
| S1 | C1 | C2 | H13 | 1.4° | 0.1° |
| C2 | C1 | S1 | N1 | 107.0° | 116.1° |
| C2 | C1 | S1 | O3 | 8.0° | 130.4° |
| C1 | C2 | C3 | H13 | 180.0° | 179.9° |
| C1 | C2 | C3 | H10 | 179.8° | 179.9° |
| S1 | N1 | C12 | H9 | 122.2° | 179.9° |
| S1 | N1 | C12 | C17 | 160.5° | 46.3° |
| S1 | N1 | C12 | C13 | 17.3° | 133.7° |
| O3 | S1 | N1 | C12 | 62.8° | 174.8° |
| O3 | S1 | N1 | H9 | 59.4° | 5.1° |
| N1 | C12 | C17 | C13 | 177.8° | 180.0° |
| N1 | C12 | C17 | C16 | 178.9° | 179.7° |
| N1 | C12 | C13 | C14 | 178.1° | 180.0° |
| N1 | C12 | C13 | H8 | 1.8° | 0.0° |
| N1 | C12 | C17 | H12 | 1.1° | 0.0° |
| C12 | C17 | C16 | H12 | 180.0° | 179.7° |
| C12 | C17 | C16 | C15 | 0.8° | 0.3° |
| C17 | C12 | C13 | C14 | 0.4° | 0.0° |
| C17 | C12 | C13 | H8 | 179.6° | 180.0° |
| C17 | C12 | N1 | H9 | 77.3° | 133.8° |
| C12 | C17 | C16 | H11 | 179.2° | 179.7° |
| C16 | C17 | C12 | C13 | 1.1° | 0.3° |
| C17 | C16 | C15 | H11 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.3° | 0.0° |
| C17 | C16 | C15 | F1 | 180.0° | 180.0° |
| C12 | C13 | C14 | H8 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.6° | 0.2° |
| C12 | C13 | C14 | C18 | 179.2° | 180.0° |
| C13 | C12 | N1 | H9 | 104.9° | 46.2° |
| C13 | C12 | C17 | H12 | 178.9° | 180.0° |
| C16 | C15 | C14 | C13 | 0.9° | 0.2° |
| C16 | C15 | C14 | F1 | 179.7° | 180.0° |
| C16 | C15 | C14 | C18 | 178.9° | 180.0° |
| C15 | C16 | C17 | H12 | 179.2° | 180.0° |
| C13 | C14 | C15 | C18 | 179.9° | 179.8° |
| C13 | C14 | C15 | F1 | 179.3° | 179.8° |
| C13 | C14 | C18 | O4 | 145.7° | 180.0° |
| C13 | C14 | C18 | O5 | 33.5° | 0.0° |
| C15 | C14 | C18 | O4 | 34.1° | 0.2° |
| C15 | C14 | C18 | O5 | 146.7° | 179.7° |
| C15 | C14 | C13 | H8 | 179.4° | 179.8° |
| C14 | C15 | C16 | H11 | 179.8° | 180.0° |
| F1 | C15 | C14 | C18 | 0.8° | 0.0° |
| F1 | C15 | C16 | H11 | 0.0° | 0.0° |
| C14 | C18 | O4 | O5 | 179.1° | 180.0° |
| C18 | C14 | C13 | H8 | 0.7° | 0.0° |
| C14 | C18 | O5 | H14 | 179.1° | 180.0° |
| O4 | C18 | O5 | H14 | 0.0° | 0.0° |
| H1 | C11 | H2 | H3 | 120.0° | 120.0° |
| H4 | C7 | C8 | H5 | 0.2° | 0.1° |
| H5 | C8 | C9 | H6 | 0.4° | 0.0° |
| H6 | C9 | C10 | H7 | 0.4° | 0.1° |
| H10 | C3 | C2 | H13 | 0.2° | 0.0° |
| H11 | C16 | C17 | H12 | 0.8° | 0.0° |
