6B9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C6 | sing | 1.76Å | 1.58Å | |
| C6 | N | doub | 1.31Å | 1.34Å | |
| N | C5 | sing | 1.37Å | 1.39Å | |
| C | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C | C1 | sing | 1.37Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.37Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| C2 | C8 | sing | 1.47Å | 1.48Å | |
| C3 | C7 | sing | 1.48Å | 1.52Å | |
| C14 | C13 | doub | 1.36Å | 1.39Å | |
| C14 | C9 | sing | 1.41Å | 1.40Å | |
| C13 | C12 | sing | 1.41Å | 1.40Å | |
| C8 | C9 | doub | 1.42Å | 1.48Å | |
| C8 | C16 | sing | 1.47Å | 1.50Å | |
| O | C7 | doub | 1.21Å | 1.25Å | |
| C7 | O1 | sing | 1.35Å | 1.35Å | |
| C9 | C10 | sing | 1.41Å | 1.42Å | |
| C17 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.36Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.41Å | 1.41Å | Aromatic |
| C12 | O2 | doub | 1.23Å | 1.36Å | |
| C12 | C11 | sing | 1.40Å | 1.41Å | |
| C18 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | |
| C10 | O3 | sing | 1.35Å | 1.39Å | |
| C15 | O3 | sing | 1.35Å | 1.40Å | |
| C15 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | O4 | sing | 1.36Å | 1.36Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| S | H3 | sing | 1.41Å | 1.30Å | |
| C | H4 | sing | 1.08Å | 1.08Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| O4 | H9 | sing | 0.97Å | 0.95Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S | C6 | N | 126.2° | 120.0° |
| S | C6 | H2 | 116.9° | 120.0° |
| C6 | S | H3 | 102.0° | 100.0° |
| C6 | N | C5 | 131.8° | 120.0° |
| N | C6 | H2 | 116.9° | 120.0° |
| N | C5 | C | 116.2° | 119.9° |
| N | C5 | C4 | 124.2° | 119.9° |
| C5 | C | C1 | 120.7° | 120.3° |
| C | C5 | C4 | 119.6° | 120.2° |
| C5 | C | H4 | 119.7° | 119.8° |
| C | C1 | C2 | 119.1° | 120.1° |
| C1 | C | H4 | 119.7° | 119.8° |
| C | C1 | H6 | 120.4° | 120.0° |
| C5 | C4 | C3 | 120.1° | 119.8° |
| C5 | C4 | H1 | 119.9° | 120.1° |
| C1 | C2 | C3 | 120.6° | 119.8° |
| C1 | C2 | C8 | 126.7° | 120.1° |
| C2 | C1 | H6 | 120.5° | 119.9° |
| C4 | C3 | C2 | 119.9° | 119.7° |
| C4 | C3 | C7 | 115.5° | 120.1° |
| C3 | C4 | H1 | 119.9° | 120.1° |
| C3 | C2 | C8 | 112.7° | 120.1° |
| C2 | C3 | C7 | 124.6° | 120.2° |
| C2 | C8 | C9 | 125.0° | 121.2° |
| C2 | C8 | C16 | 117.2° | 121.2° |
| C3 | C7 | O | 121.4° | 119.9° |
| C3 | C7 | O1 | 117.4° | 120.0° |
| C13 | C14 | C9 | 121.6° | 120.0° |
| C14 | C13 | C12 | 119.5° | 120.2° |
| C14 | C13 | H13 | 120.3° | 119.9° |
| C13 | C14 | H14 | 119.2° | 120.0° |
| C14 | C9 | C8 | 121.0° | 120.3° |
| C14 | C9 | C10 | 117.9° | 120.3° |
| C9 | C14 | H14 | 119.2° | 120.0° |
| C13 | C12 | O2 | 123.2° | 119.8° |
| C13 | C12 | C11 | 120.5° | 120.4° |
| C12 | C13 | H13 | 120.3° | 119.9° |
| C9 | C8 | C16 | 114.2° | 117.6° |
| C8 | C9 | C10 | 121.0° | 119.4° |
| C8 | C16 | C17 | 121.5° | 120.8° |
| C8 | C16 | C15 | 120.4° | 119.0° |
| O | C7 | O1 | 121.0° | 120.0° |
| C7 | O1 | H5 | 109.5° | 117.0° |
| C9 | C10 | C11 | 121.5° | 119.2° |
| C9 | C10 | O3 | 122.4° | 121.1° |
| C16 | C17 | C18 | 120.5° | 119.8° |
| C17 | C16 | C15 | 118.1° | 120.2° |
| C16 | C17 | H7 | 119.7° | 120.2° |
| C17 | C18 | C19 | 120.2° | 120.4° |
| C18 | C17 | H7 | 119.7° | 120.1° |
| C17 | C18 | H8 | 119.9° | 119.8° |
| C16 | C15 | O3 | 122.5° | 120.5° |
| C16 | C15 | C20 | 122.2° | 119.2° |
| O2 | C12 | C11 | 116.3° | 119.8° |
| C12 | C11 | C10 | 119.1° | 119.9° |
| C12 | C11 | H11 | 120.5° | 120.1° |
| C18 | C19 | C20 | 120.4° | 120.6° |
| C18 | C19 | O4 | 120.0° | 119.7° |
| C19 | C18 | H8 | 119.9° | 119.8° |
| C11 | C10 | O3 | 116.1° | 119.7° |
| C10 | C11 | H11 | 120.5° | 120.0° |
| C10 | O3 | C15 | 118.8° | 122.4° |
| O3 | C15 | C20 | 115.3° | 120.3° |
| C15 | C20 | C19 | 118.6° | 119.9° |
| C15 | C20 | H10 | 120.7° | 120.1° |
| C20 | C19 | O4 | 119.6° | 119.7° |
| C19 | C20 | H10 | 120.7° | 120.0° |
| C19 | O4 | H9 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C6 | N | H2 | 180.0° | 180.0° |
| S | C6 | N | C5 | 167.0° | 180.0° |
| C6 | N | C5 | C | 58.4° | 45.0° |
| C6 | N | C5 | C4 | 123.1° | 135.0° |
| N | C6 | S | H3 | 180.0° | 180.0° |
| N | C5 | C | C4 | 178.6° | 180.0° |
| N | C5 | C | C1 | 177.9° | 180.0° |
| N | C5 | C4 | C3 | 177.4° | 180.0° |
| N | C5 | C4 | H1 | 2.6° | 0.0° |
| C5 | N | C6 | H2 | 12.9° | 0.0° |
| N | C5 | C | H4 | 2.1° | 0.0° |
| C5 | C | C1 | H4 | 180.0° | 180.0° |
| C5 | C | C1 | C2 | 0.3° | 0.2° |
| C | C5 | C4 | C3 | 1.1° | 0.0° |
| C | C5 | C4 | H1 | 178.9° | 180.0° |
| C5 | C | C1 | H6 | 179.7° | 179.9° |
| C1 | C | C5 | C4 | 0.7° | 0.0° |
| C | C1 | C2 | H6 | 180.0° | 179.8° |
| C | C1 | C2 | C3 | 0.2° | 0.4° |
| C | C1 | C2 | C8 | 178.5° | 179.8° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 1.1° | 0.2° |
| C5 | C4 | C3 | C7 | 179.9° | 180.0° |
| C4 | C5 | C | H4 | 179.3° | 180.0° |
| C1 | C2 | C3 | C4 | 0.6° | 0.4° |
| C1 | C2 | C3 | C8 | 178.9° | 179.8° |
| C1 | C2 | C3 | C7 | 179.4° | 179.8° |
| C1 | C2 | C8 | C9 | 106.3° | 105.3° |
| C1 | C2 | C8 | C16 | 50.9° | 74.5° |
| C2 | C1 | C | H4 | 179.7° | 179.8° |
| C4 | C3 | C2 | C7 | 178.8° | 179.8° |
| C4 | C3 | C2 | C8 | 178.3° | 179.8° |
| C4 | C3 | C7 | O | 49.1° | 180.0° |
| C4 | C3 | C7 | O1 | 136.0° | 0.2° |
| C3 | C2 | C8 | C9 | 74.9° | 74.9° |
| C3 | C2 | C8 | C16 | 127.9° | 105.3° |
| C2 | C3 | C7 | O | 132.1° | 0.2° |
| C2 | C3 | C7 | O1 | 42.8° | 180.0° |
| C2 | C3 | C4 | H1 | 179.0° | 179.8° |
| C3 | C2 | C1 | H6 | 179.8° | 179.7° |
| C8 | C2 | C3 | C7 | 0.5° | 0.0° |
| C2 | C8 | C9 | C14 | 15.5° | 0.3° |
| C2 | C8 | C9 | C16 | 157.8° | 179.8° |
| C2 | C8 | C9 | C10 | 167.9° | 179.7° |
| C2 | C8 | C16 | C17 | 13.6° | 0.2° |
| C2 | C8 | C16 | C15 | 166.1° | 179.8° |
| C8 | C2 | C1 | H6 | 1.5° | 0.1° |
| C3 | C7 | O | O1 | 174.7° | 179.8° |
| C7 | C3 | C4 | H1 | 0.1° | 0.0° |
| C3 | C7 | O1 | H5 | 175.0° | 179.8° |
| C13 | C14 | C9 | H14 | 180.0° | 179.9° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C13 | C14 | C9 | C8 | 174.9° | 180.0° |
| C13 | C14 | C9 | C10 | 1.8° | 0.1° |
| C14 | C13 | C12 | O2 | 177.6° | 179.9° |
| C14 | C13 | C12 | C11 | 0.4° | 0.0° |
| C9 | C14 | C13 | C12 | 0.5° | 0.0° |
| C14 | C9 | C8 | C10 | 176.6° | 179.9° |
| C14 | C9 | C8 | C16 | 173.3° | 179.9° |
| C14 | C9 | C10 | C11 | 2.9° | 0.1° |
| C14 | C9 | C10 | O3 | 175.5° | 179.9° |
| C9 | C14 | C13 | H13 | 179.5° | 180.0° |
| C13 | C12 | O2 | C11 | 178.1° | 179.9° |
| C13 | C12 | C11 | C10 | 1.5° | 0.1° |
| C13 | C12 | C11 | H11 | 178.5° | 180.0° |
| C12 | C13 | C14 | H14 | 179.4° | 179.9° |
| C9 | C8 | C16 | C17 | 173.2° | 180.0° |
| C9 | C8 | C16 | C15 | 6.5° | 0.0° |
| C8 | C9 | C10 | C11 | 173.8° | 180.0° |
| C8 | C9 | C10 | O3 | 7.9° | 0.0° |
| C8 | C9 | C14 | H14 | 5.1° | 0.1° |
| C16 | C8 | C9 | C10 | 10.1° | 0.0° |
| C8 | C16 | C17 | C15 | 179.6° | 180.0° |
| C8 | C16 | C17 | C18 | 178.6° | 180.0° |
| C8 | C16 | C15 | O3 | 0.3° | 0.0° |
| C8 | C16 | C15 | C20 | 179.6° | 180.0° |
| C8 | C16 | C17 | H7 | 1.4° | 0.0° |
| O | C7 | O1 | H5 | 0.0° | 0.0° |
| C9 | C10 | C11 | C12 | 2.8° | 0.0° |
| C9 | C10 | C11 | O3 | 178.5° | 180.0° |
| C9 | C10 | O3 | C15 | 1.0° | 0.0° |
| C9 | C10 | C11 | H11 | 177.2° | 179.9° |
| C10 | C9 | C14 | H14 | 178.2° | 180.0° |
| C16 | C17 | C18 | H7 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 2.0° | 0.0° |
| C17 | C16 | C15 | O3 | 179.4° | 180.0° |
| C17 | C16 | C15 | C20 | 0.1° | 0.1° |
| C16 | C17 | C18 | H8 | 178.0° | 180.0° |
| C18 | C17 | C16 | C15 | 1.8° | 0.0° |
| C17 | C18 | C19 | H8 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.4° | 0.0° |
| C17 | C18 | C19 | O4 | 178.8° | 180.0° |
| C16 | C15 | O3 | C10 | 2.8° | 0.0° |
| C16 | C15 | O3 | C20 | 179.4° | 179.9° |
| C16 | C15 | C20 | C19 | 1.6° | 0.1° |
| C15 | C16 | C17 | H7 | 178.2° | 180.0° |
| C16 | C15 | C20 | H10 | 178.4° | 180.0° |
| O2 | C12 | C11 | C10 | 176.6° | 180.0° |
| O2 | C12 | C11 | H11 | 3.4° | 0.1° |
| O2 | C12 | C13 | H13 | 2.4° | 0.0° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C12 | C11 | C10 | O3 | 175.7° | 180.0° |
| C11 | C12 | C13 | H13 | 179.6° | 180.0° |
| C18 | C19 | C20 | C15 | 1.4° | 0.0° |
| C18 | C19 | C20 | O4 | 179.2° | 180.0° |
| C19 | C18 | C17 | H7 | 178.0° | 180.0° |
| C18 | C19 | O4 | H9 | 180.0° | 90.0° |
| C18 | C19 | C20 | H10 | 178.6° | 180.0° |
| C11 | C10 | O3 | C15 | 179.5° | 180.0° |
| C10 | O3 | C15 | C20 | 176.6° | 180.0° |
| O3 | C10 | C11 | H11 | 4.4° | 0.1° |
| O3 | C15 | C20 | C19 | 179.0° | 180.0° |
| O3 | C15 | C20 | H10 | 1.0° | 0.0° |
| C15 | C20 | C19 | H10 | 180.0° | 180.0° |
| C15 | C20 | C19 | O4 | 179.4° | 180.0° |
| C20 | C19 | C18 | H8 | 179.6° | 180.0° |
| C20 | C19 | O4 | H9 | 0.8° | 90.0° |
| O4 | C19 | C18 | H8 | 1.2° | 0.0° |
| O4 | C19 | C20 | H10 | 0.6° | 0.0° |
| H2 | C6 | S | H3 | 0.0° | 0.0° |
| H4 | C | C1 | H6 | 0.3° | 0.1° |
| H7 | C17 | C18 | H8 | 2.0° | 0.1° |
| H13 | C13 | C14 | H14 | 0.6° | 0.1° |
