2D4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C11 | sing | 1.39Å | 1.35Å | Aromatic |
| C8 | C1 | doub | 1.33Å | 1.34Å | Aromatic |
| C11 | C10 | doub | 1.33Å | 1.34Å | Aromatic |
| C10 | S2 | sing | 1.76Å | 1.69Å | Aromatic |
| S2 | C1 | sing | 1.76Å | 1.67Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.76Å | |
| S1 | O2 | doub | 1.42Å | 1.51Å | |
| S1 | O1 | doub | 1.42Å | 1.51Å | |
| S1 | N | sing | 1.66Å | 1.63Å | |
| N | C9 | sing | 1.40Å | 1.33Å | |
| C9 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | O3 | sing | 1.36Å | 1.36Å | |
| C5 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.48Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.39Å | Aromatic |
| C3 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C12 | doub | 1.42Å | 1.39Å | Aromatic |
| C17 | C19 | doub | 1.36Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C18 | doub | 1.36Å | 1.39Å | Aromatic |
| C18 | C12 | sing | 1.41Å | 1.39Å | Aromatic |
| C12 | C14 | sing | 1.41Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.36Å | 1.39Å | Aromatic |
| C13 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | O4 | sing | 1.36Å | 1.36Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C8 | C1 | 113.9° | 114.9° |
| C8 | C11 | C10 | 115.9° | 114.9° |
| C11 | C8 | H8 | 123.1° | 122.5° |
| C8 | C11 | H11 | 122.0° | 122.5° |
| C8 | C1 | S2 | 108.5° | 109.6° |
| C8 | C1 | S1 | 125.7° | 125.2° |
| C1 | C8 | H8 | 123.0° | 122.6° |
| C11 | C10 | S2 | 106.5° | 109.6° |
| C10 | C11 | H11 | 122.0° | 122.6° |
| C11 | C10 | H10 | 126.7° | 125.2° |
| C10 | S2 | C1 | 95.1° | 91.0° |
| S2 | C10 | H10 | 126.8° | 125.2° |
| S2 | C1 | S1 | 125.8° | 125.2° |
| C1 | S1 | O2 | 109.6° | 106.4° |
| C1 | S1 | O1 | 109.6° | 106.4° |
| C1 | S1 | N | 104.3° | 107.2° |
| O2 | S1 | O1 | 110.0° | 123.2° |
| O2 | S1 | N | 111.6° | 106.4° |
| O1 | S1 | N | 111.6° | 106.4° |
| S1 | N | C9 | 120.0° | 120.0° |
| S1 | N | H | 106.1° | 120.0° |
| N | C9 | C6 | 120.0° | 119.9° |
| N | C9 | C16 | 120.0° | 120.0° |
| C9 | N | H | 106.1° | 120.0° |
| C6 | C9 | C16 | 120.0° | 120.1° |
| C9 | C6 | C2 | 120.0° | 119.8° |
| C9 | C6 | H6 | 120.0° | 120.1° |
| C9 | C16 | C15 | 120.0° | 120.3° |
| C9 | C16 | H16 | 120.0° | 119.8° |
| C6 | C2 | C5 | 120.0° | 119.7° |
| C6 | C2 | C3 | 120.0° | 120.1° |
| C2 | C6 | H6 | 120.0° | 120.1° |
| C16 | C15 | C5 | 120.0° | 120.1° |
| C15 | C16 | H16 | 120.0° | 119.9° |
| C16 | C15 | H15 | 120.0° | 119.9° |
| C15 | C5 | O3 | 120.0° | 120.0° |
| C15 | C5 | C2 | 120.0° | 119.9° |
| C5 | C15 | H15 | 120.0° | 120.0° |
| O3 | C5 | C2 | 120.0° | 120.0° |
| C5 | O3 | H3 | 109.5° | 114.0° |
| C5 | C2 | C3 | 120.0° | 120.2° |
| C2 | C3 | C4 | 120.0° | 120.4° |
| C2 | C3 | C7 | 120.0° | 120.4° |
| C4 | C3 | C7 | 120.0° | 119.2° |
| C3 | C4 | C17 | 120.0° | 121.2° |
| C3 | C4 | C12 | 120.0° | 119.4° |
| C3 | C7 | C13 | 120.0° | 120.5° |
| C3 | C7 | O4 | 120.0° | 119.7° |
| C17 | C4 | C12 | 120.0° | 119.4° |
| C4 | C17 | C19 | 120.0° | 119.7° |
| C4 | C17 | H17 | 120.0° | 120.1° |
| C4 | C12 | C18 | 120.0° | 119.3° |
| C4 | C12 | C14 | 120.0° | 119.6° |
| C17 | C19 | C20 | 120.0° | 120.9° |
| C19 | C17 | H17 | 120.0° | 120.1° |
| C17 | C19 | H19 | 120.0° | 119.6° |
| C19 | C20 | C18 | 120.0° | 121.0° |
| C20 | C19 | H19 | 120.0° | 119.6° |
| C19 | C20 | H20 | 120.0° | 119.5° |
| C20 | C18 | C12 | 120.0° | 119.7° |
| C18 | C20 | H20 | 120.0° | 119.6° |
| C20 | C18 | H18 | 120.0° | 120.2° |
| C18 | C12 | C14 | 120.0° | 121.1° |
| C12 | C18 | H18 | 120.0° | 120.2° |
| C12 | C14 | C13 | 120.0° | 120.2° |
| C12 | C14 | H14 | 120.0° | 120.0° |
| C14 | C13 | C7 | 120.0° | 121.1° |
| C13 | C14 | H14 | 120.0° | 119.8° |
| C14 | C13 | H13 | 120.0° | 119.6° |
| C13 | C7 | O4 | 120.0° | 119.7° |
| C7 | C13 | H13 | 120.0° | 119.4° |
| C7 | O4 | H4 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C8 | C1 | H8 | 180.0° | 179.7° |
| C8 | C11 | C10 | H11 | 180.0° | 180.0° |
| C8 | C11 | C10 | S2 | 0.0° | 0.1° |
| C11 | C8 | C1 | S2 | 0.0° | 0.0° |
| C11 | C8 | C1 | S1 | 180.0° | 180.0° |
| C8 | C11 | C10 | H10 | 180.0° | 180.0° |
| C1 | C8 | C11 | C10 | 0.0° | 0.0° |
| C8 | C1 | S2 | C10 | 0.0° | 0.0° |
| C8 | C1 | S2 | S1 | 180.0° | 180.0° |
| C8 | C1 | S1 | O2 | 129.9° | 159.1° |
| C8 | C1 | S1 | O1 | 9.0° | 26.2° |
| C8 | C1 | S1 | N | 110.6° | 87.4° |
| C1 | C8 | C11 | H11 | 180.0° | 180.0° |
| C11 | C10 | S2 | H10 | 180.0° | 179.9° |
| C11 | C10 | S2 | C1 | 0.0° | 0.1° |
| C10 | C11 | C8 | H8 | 180.0° | 179.8° |
| C10 | S2 | C1 | S1 | 180.0° | 180.0° |
| S2 | C10 | C11 | H11 | 180.0° | 180.0° |
| S2 | C1 | S1 | O2 | 50.1° | 20.8° |
| S2 | C1 | S1 | O1 | 171.0° | 153.8° |
| S2 | C1 | S1 | N | 69.5° | 92.6° |
| S2 | C1 | C8 | H8 | 180.0° | 179.7° |
| C1 | S2 | C10 | H10 | 180.0° | 180.0° |
| C1 | S1 | O2 | O1 | 120.6° | 123.0° |
| C1 | S1 | O2 | N | 115.0° | 114.0° |
| C1 | S1 | O1 | N | 115.0° | 114.1° |
| C1 | S1 | N | C9 | 78.7° | 65.2° |
| S1 | C1 | C8 | H8 | 0.0° | 0.2° |
| C1 | S1 | N | H | 41.3° | 114.8° |
| O2 | S1 | O1 | N | 124.4° | 123.0° |
| O2 | S1 | N | C9 | 163.0° | 178.7° |
| O2 | S1 | N | H | 76.9° | 1.4° |
| O1 | S1 | N | C9 | 39.5° | 48.4° |
| O1 | S1 | N | H | 159.5° | 131.6° |
| S1 | N | C9 | H | 120.0° | 180.0° |
| S1 | N | C9 | C6 | 83.2° | 105.0° |
| S1 | N | C9 | C16 | 96.7° | 75.3° |
| N | C9 | C6 | C16 | 179.9° | 179.8° |
| N | C9 | C6 | C2 | 180.0° | 180.0° |
| N | C9 | C16 | C15 | 180.0° | 180.0° |
| N | C9 | C6 | H6 | 0.0° | 0.0° |
| N | C9 | C16 | H16 | 0.0° | 0.1° |
| C9 | C6 | C2 | H6 | 180.0° | 180.0° |
| C6 | C9 | C16 | C15 | 0.0° | 0.2° |
| C9 | C6 | C2 | C5 | 0.0° | 0.0° |
| C9 | C6 | C2 | C3 | 179.9° | 180.0° |
| C6 | C9 | N | H | 36.8° | 75.1° |
| C6 | C9 | C16 | H16 | 179.9° | 179.7° |
| C16 | C9 | C6 | C2 | 0.0° | 0.2° |
| C9 | C16 | C15 | H16 | 180.0° | 179.9° |
| C9 | C16 | C15 | C5 | 0.0° | 0.0° |
| C16 | C9 | N | H | 143.3° | 104.7° |
| C16 | C9 | C6 | H6 | 179.9° | 179.8° |
| C9 | C16 | C15 | H15 | 180.0° | 180.0° |
| C6 | C2 | C5 | C15 | 0.1° | 0.3° |
| C6 | C2 | C5 | O3 | 180.0° | 180.0° |
| C6 | C2 | C5 | C3 | 179.9° | 179.9° |
| C6 | C2 | C3 | C4 | 68.4° | 90.1° |
| C6 | C2 | C3 | C7 | 111.7° | 90.3° |
| C16 | C15 | C5 | H15 | 180.0° | 180.0° |
| C16 | C15 | C5 | O3 | 180.0° | 180.0° |
| C16 | C15 | C5 | C2 | 0.1° | 0.3° |
| C15 | C5 | O3 | C2 | 179.9° | 179.7° |
| C15 | C5 | C2 | C3 | 180.0° | 179.8° |
| C5 | C15 | C16 | H16 | 180.0° | 179.9° |
| C15 | C5 | O3 | H3 | 180.0° | 90.0° |
| O3 | C5 | C2 | C3 | 0.1° | 0.0° |
| O3 | C5 | C15 | H15 | 0.0° | 0.0° |
| C5 | C2 | C3 | C4 | 111.7° | 90.0° |
| C5 | C2 | C3 | C7 | 68.3° | 89.7° |
| C5 | C2 | C6 | H6 | 180.0° | 180.0° |
| C2 | C5 | C15 | H15 | 179.9° | 179.7° |
| C2 | C5 | O3 | H3 | 0.1° | 90.3° |
| C2 | C3 | C4 | C7 | 179.9° | 179.7° |
| C2 | C3 | C4 | C17 | 0.0° | 0.0° |
| C2 | C3 | C4 | C12 | 180.0° | 180.0° |
| C2 | C3 | C7 | C13 | 180.0° | 179.7° |
| C2 | C3 | C7 | O4 | 0.1° | 0.0° |
| C3 | C2 | C6 | H6 | 0.1° | 0.0° |
| C3 | C4 | C17 | C12 | 180.0° | 180.0° |
| C3 | C4 | C17 | C19 | 179.9° | 180.0° |
| C3 | C4 | C12 | C18 | 180.0° | 179.9° |
| C3 | C4 | C12 | C14 | 0.0° | 0.1° |
| C4 | C3 | C7 | C13 | 0.1° | 0.6° |
| C4 | C3 | C7 | O4 | 180.0° | 179.7° |
| C3 | C4 | C17 | H17 | 0.1° | 0.0° |
| C7 | C3 | C4 | C17 | 180.0° | 179.7° |
| C7 | C3 | C4 | C12 | 0.0° | 0.3° |
| C3 | C7 | C13 | C14 | 0.1° | 0.6° |
| C3 | C7 | C13 | O4 | 179.9° | 179.7° |
| C3 | C7 | C13 | H13 | 179.9° | 179.7° |
| C3 | C7 | O4 | H4 | 180.0° | 90.0° |
| C4 | C17 | C19 | H17 | 180.0° | 180.0° |
| C4 | C17 | C19 | C20 | 0.1° | 0.0° |
| C17 | C4 | C12 | C18 | 0.0° | 0.0° |
| C17 | C4 | C12 | C14 | 180.0° | 180.0° |
| C4 | C17 | C19 | H19 | 179.9° | 180.0° |
| C12 | C4 | C17 | C19 | 0.1° | 0.0° |
| C4 | C12 | C18 | C20 | 0.1° | 0.1° |
| C4 | C12 | C18 | C14 | 180.0° | 180.0° |
| C4 | C12 | C14 | C13 | 0.0° | 0.0° |
| C12 | C4 | C17 | H17 | 179.9° | 180.0° |
| C4 | C12 | C18 | H18 | 179.9° | 180.0° |
| C4 | C12 | C14 | H14 | 180.0° | 180.0° |
| C17 | C19 | C20 | H19 | 180.0° | 180.0° |
| C17 | C19 | C20 | C18 | 0.0° | 0.0° |
| C17 | C19 | C20 | H20 | 180.0° | 180.0° |
| C19 | C20 | C18 | H20 | 180.0° | 180.0° |
| C19 | C20 | C18 | C12 | 0.1° | 0.0° |
| C20 | C19 | C17 | H17 | 179.9° | 180.0° |
| C19 | C20 | C18 | H18 | 179.9° | 180.0° |
| C20 | C18 | C12 | H18 | 180.0° | 179.9° |
| C20 | C18 | C12 | C14 | 179.9° | 180.0° |
| C18 | C20 | C19 | H19 | 180.0° | 180.0° |
| C18 | C12 | C14 | C13 | 180.0° | 180.0° |
| C12 | C18 | C20 | H20 | 180.0° | 180.0° |
| C18 | C12 | C14 | H14 | 0.0° | 0.0° |
| C12 | C14 | C13 | H14 | 180.0° | 180.0° |
| C12 | C14 | C13 | C7 | 0.0° | 0.3° |
| C14 | C12 | C18 | H18 | 0.1° | 0.0° |
| C12 | C14 | C13 | H13 | 180.0° | 180.0° |
| C14 | C13 | C7 | H13 | 180.0° | 179.7° |
| C14 | C13 | C7 | O4 | 180.0° | 179.7° |
| C7 | C13 | C14 | H14 | 180.0° | 179.7° |
| C13 | C7 | O4 | H4 | 0.0° | 89.8° |
| O4 | C7 | C13 | H13 | 0.0° | 0.0° |
| H8 | C8 | C11 | H11 | 0.0° | 0.3° |
| H11 | C11 | C10 | H10 | 0.0° | 0.1° |
| H16 | C16 | C15 | H15 | 0.0° | 0.0° |
| H17 | C17 | C19 | H19 | 0.1° | 0.0° |
| H19 | C19 | C20 | H20 | 0.0° | 0.0° |
| H20 | C20 | C18 | H18 | 0.1° | 0.1° |
| H14 | C14 | C13 | H13 | 0.0° | 0.0° |
