520
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.39Å | 1.37Å | |
| C1 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.37Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.37Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.47Å | 1.49Å | |
| O1 | C7 | doub | 1.22Å | 1.22Å | |
| C7 | C16 | sing | 1.48Å | 1.50Å | |
| C16 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C10 | sing | 1.48Å | 1.39Å | |
| C10 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | S2 | sing | 1.76Å | 1.76Å | |
| S2 | O3 | doub | 1.42Å | 1.44Å | |
| S2 | N2 | sing | 1.66Å | 1.59Å | |
| S2 | O2 | doub | 1.42Å | 1.44Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C6 | 120.0° | 119.9° |
| N1 | C1 | C2 | 120.0° | 120.0° |
| C1 | N1 | H3 | 109.5° | 120.0° |
| C1 | N1 | H4 | 109.4° | 119.9° |
| C6 | C1 | C2 | 120.0° | 120.1° |
| C1 | C6 | C5 | 120.0° | 120.1° |
| C1 | C6 | H5 | 120.0° | 120.0° |
| C1 | C2 | C3 | 120.0° | 120.1° |
| C1 | C2 | H2 | 120.0° | 119.9° |
| C6 | C5 | C4 | 120.0° | 119.9° |
| C5 | C6 | H5 | 120.0° | 119.9° |
| C6 | C5 | H6 | 120.0° | 120.1° |
| C2 | C3 | C4 | 120.0° | 119.9° |
| C2 | C3 | H1 | 120.0° | 120.1° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C5 | C4 | C3 | 120.0° | 119.9° |
| C5 | C4 | C7 | 120.0° | 120.1° |
| C4 | C5 | H6 | 120.0° | 120.0° |
| C3 | C4 | C7 | 120.0° | 120.0° |
| C4 | C3 | H1 | 120.0° | 120.0° |
| C4 | C7 | O1 | 120.6° | 120.0° |
| C4 | C7 | C16 | 118.9° | 120.0° |
| O1 | C7 | C16 | 120.5° | 120.0° |
| C7 | C16 | C17 | 120.2° | 120.0° |
| C7 | C16 | C15 | 119.9° | 120.0° |
| C17 | C16 | C15 | 120.0° | 120.0° |
| C16 | C17 | C18 | 120.0° | 120.0° |
| C16 | C17 | H7 | 120.0° | 120.0° |
| C16 | C15 | C14 | 120.0° | 120.0° |
| C16 | C15 | H9 | 120.0° | 120.0° |
| C17 | C18 | C19 | 120.1° | 120.0° |
| C18 | C17 | H7 | 120.0° | 120.0° |
| C17 | C18 | H8 | 119.9° | 120.0° |
| C15 | C14 | C19 | 120.1° | 120.0° |
| C14 | C15 | H9 | 120.0° | 120.0° |
| C15 | C14 | H10 | 119.9° | 119.9° |
| C18 | C19 | C14 | 119.8° | 120.1° |
| C18 | C19 | C10 | 120.3° | 119.9° |
| C19 | C18 | H8 | 120.0° | 120.0° |
| C14 | C19 | C10 | 119.8° | 120.0° |
| C19 | C14 | H10 | 119.9° | 120.0° |
| C19 | C10 | C9 | 119.9° | 120.1° |
| C19 | C10 | C11 | 120.0° | 120.1° |
| C9 | C10 | C11 | 120.0° | 119.8° |
| C10 | C9 | C8 | 120.0° | 119.8° |
| C10 | C9 | H11 | 120.0° | 120.0° |
| C10 | C11 | C12 | 120.0° | 119.9° |
| C10 | C11 | H14 | 120.0° | 120.1° |
| C9 | C8 | C13 | 120.0° | 120.1° |
| C8 | C9 | H11 | 120.0° | 120.1° |
| C9 | C8 | H12 | 120.0° | 120.0° |
| C11 | C12 | C13 | 120.1° | 120.1° |
| C11 | C12 | H13 | 120.0° | 120.0° |
| C12 | C11 | H14 | 120.0° | 120.0° |
| C8 | C13 | C12 | 119.9° | 120.3° |
| C8 | C13 | S2 | 119.9° | 119.8° |
| C13 | C8 | H12 | 120.0° | 119.9° |
| C12 | C13 | S2 | 120.1° | 119.9° |
| C13 | C12 | H13 | 120.0° | 119.9° |
| C13 | S2 | O3 | 105.3° | 106.4° |
| C13 | S2 | N2 | 107.5° | 107.2° |
| C13 | S2 | O2 | 107.4° | 106.4° |
| O3 | S2 | N2 | 109.2° | 106.4° |
| O3 | S2 | O2 | 117.6° | 123.2° |
| N2 | S2 | O2 | 109.4° | 106.4° |
| S2 | N2 | H15 | 109.5° | 120.1° |
| S2 | N2 | H16 | 109.4° | 120.0° |
| H3 | N1 | H4 | 109.5° | 120.0° |
| H15 | N2 | H16 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C6 | C2 | 179.9° | 180.0° |
| N1 | C1 | C6 | C5 | 180.0° | 180.0° |
| N1 | C1 | C2 | C3 | 179.9° | 180.0° |
| N1 | C1 | C2 | H2 | 0.0° | 0.0° |
| C1 | N1 | H3 | H4 | 120.0° | 179.9° |
| N1 | C1 | C6 | H5 | 0.0° | 0.0° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| C6 | C1 | N1 | H3 | 180.0° | 0.1° |
| C6 | C1 | N1 | H4 | 60.0° | 180.0° |
| C1 | C6 | C5 | H6 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.7° |
| C2 | C1 | N1 | H3 | 0.1° | 179.9° |
| C2 | C1 | N1 | H4 | 119.9° | 0.0° |
| C2 | C1 | C6 | H5 | 179.9° | 180.0° |
| C6 | C5 | C4 | H6 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.1° |
| C6 | C5 | C4 | C7 | 179.8° | 179.8° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C2 | C3 | C4 | H1 | 180.0° | 179.8° |
| C2 | C3 | C4 | C7 | 179.8° | 179.8° |
| C5 | C4 | C3 | C7 | 179.9° | 179.7° |
| C5 | C4 | C7 | O1 | 86.3° | 145.8° |
| C5 | C4 | C7 | C16 | 93.8° | 34.2° |
| C5 | C4 | C3 | H1 | 179.9° | 179.7° |
| C4 | C5 | C6 | H5 | 179.9° | 180.0° |
| C3 | C4 | C7 | O1 | 93.8° | 33.9° |
| C3 | C4 | C7 | C16 | 86.1° | 146.1° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | H6 | 179.9° | 179.9° |
| C4 | C7 | O1 | C16 | 179.8° | 179.9° |
| C4 | C7 | C16 | C17 | 38.7° | 172.5° |
| C4 | C7 | C16 | C15 | 140.9° | 7.9° |
| C7 | C4 | C3 | H1 | 0.2° | 0.0° |
| C7 | C4 | C5 | H6 | 0.2° | 0.2° |
| O1 | C7 | C16 | C17 | 141.4° | 7.5° |
| O1 | C7 | C16 | C15 | 38.9° | 172.2° |
| C7 | C16 | C17 | C15 | 179.7° | 179.7° |
| C7 | C16 | C17 | C18 | 179.5° | 180.0° |
| C7 | C16 | C15 | C14 | 179.6° | 180.0° |
| C7 | C16 | C17 | H7 | 0.5° | 0.1° |
| C7 | C16 | C15 | H9 | 0.5° | 0.0° |
| C16 | C17 | C18 | H7 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.1° | 0.3° |
| C16 | C17 | C18 | C19 | 0.0° | 0.1° |
| C16 | C17 | C18 | H8 | 180.0° | 180.0° |
| C17 | C16 | C15 | H9 | 179.8° | 179.7° |
| C15 | C16 | C17 | C18 | 0.1° | 0.3° |
| C16 | C15 | C14 | H9 | 180.0° | 180.0° |
| C16 | C15 | C14 | C19 | 0.0° | 0.0° |
| C15 | C16 | C17 | H7 | 179.9° | 179.7° |
| C16 | C15 | C14 | H10 | 180.0° | 180.0° |
| C17 | C18 | C19 | H8 | 180.0° | 180.0° |
| C17 | C18 | C19 | C14 | 0.1° | 0.2° |
| C17 | C18 | C19 | C10 | 178.1° | 180.0° |
| C15 | C14 | C19 | C18 | 0.2° | 0.3° |
| C15 | C14 | C19 | H10 | 180.0° | 180.0° |
| C15 | C14 | C19 | C10 | 178.1° | 180.0° |
| C18 | C19 | C14 | C10 | 178.3° | 179.8° |
| C18 | C19 | C10 | C9 | 22.9° | 180.0° |
| C18 | C19 | C10 | C11 | 159.9° | 0.2° |
| C19 | C18 | C17 | H7 | 180.0° | 180.0° |
| C18 | C19 | C14 | H10 | 179.8° | 179.7° |
| C14 | C19 | C10 | C9 | 155.3° | 0.2° |
| C14 | C19 | C10 | C11 | 21.9° | 180.0° |
| C14 | C19 | C18 | H8 | 179.9° | 179.7° |
| C19 | C14 | C15 | H9 | 180.0° | 180.0° |
| C19 | C10 | C9 | C11 | 177.2° | 179.8° |
| C19 | C10 | C9 | C8 | 176.7° | 180.0° |
| C19 | C10 | C11 | C12 | 176.7° | 179.7° |
| C10 | C19 | C18 | H8 | 1.9° | 0.0° |
| C10 | C19 | C14 | H10 | 1.9° | 0.0° |
| C19 | C10 | C9 | H11 | 3.3° | 0.1° |
| C19 | C10 | C11 | H14 | 3.3° | 0.0° |
| C10 | C9 | C8 | H11 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.5° | 0.5° |
| C10 | C9 | C8 | C13 | 0.1° | 0.0° |
| C10 | C9 | C8 | H12 | 179.9° | 180.0° |
| C9 | C10 | C11 | H14 | 179.4° | 179.8° |
| C11 | C10 | C9 | C8 | 0.5° | 0.2° |
| C10 | C11 | C12 | H14 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 0.1° | 0.6° |
| C11 | C10 | C9 | H11 | 179.5° | 179.7° |
| C10 | C11 | C12 | H13 | 179.9° | 179.7° |
| C9 | C8 | C13 | H12 | 180.0° | 179.9° |
| C9 | C8 | C13 | C12 | 0.4° | 0.0° |
| C9 | C8 | C13 | S2 | 177.1° | 180.0° |
| C11 | C12 | C13 | C8 | 0.4° | 0.3° |
| C11 | C12 | C13 | H13 | 180.0° | 179.7° |
| C11 | C12 | C13 | S2 | 177.1° | 179.7° |
| C8 | C13 | C12 | S2 | 177.5° | 180.0° |
| C8 | C13 | S2 | O3 | 72.1° | 156.5° |
| C8 | C13 | S2 | N2 | 44.2° | 90.0° |
| C8 | C13 | S2 | O2 | 161.9° | 23.6° |
| C13 | C8 | C9 | H11 | 179.9° | 180.0° |
| C8 | C13 | C12 | H13 | 179.6° | 180.0° |
| C12 | C13 | S2 | O3 | 105.4° | 23.5° |
| C12 | C13 | S2 | N2 | 138.2° | 90.0° |
| C12 | C13 | S2 | O2 | 20.6° | 156.4° |
| C12 | C13 | C8 | H12 | 179.6° | 179.9° |
| C13 | C12 | C11 | H14 | 179.9° | 179.7° |
| C13 | S2 | O3 | N2 | 115.2° | 114.1° |
| C13 | S2 | O3 | O2 | 119.5° | 123.0° |
| C13 | S2 | N2 | O2 | 116.3° | 113.6° |
| S2 | C13 | C8 | H12 | 2.9° | 0.1° |
| S2 | C13 | C12 | H13 | 2.8° | 0.0° |
| C13 | S2 | N2 | H15 | 180.0° | 150.0° |
| C13 | S2 | N2 | H16 | 60.0° | 30.1° |
| O3 | S2 | N2 | O2 | 129.9° | 132.9° |
| O3 | S2 | N2 | H15 | 66.2° | 36.5° |
| O3 | S2 | N2 | H16 | 173.8° | 143.6° |
| S2 | N2 | H15 | H16 | 120.0° | 179.9° |
| O2 | S2 | N2 | H15 | 63.7° | 96.4° |
| O2 | S2 | N2 | H16 | 56.3° | 83.5° |
| H1 | C3 | C2 | H2 | 0.0° | 0.3° |
| H5 | C6 | C5 | H6 | 0.1° | 0.0° |
| H7 | C17 | C18 | H8 | 0.0° | 0.0° |
| H9 | C15 | C14 | H10 | 0.0° | 0.0° |
| H11 | C9 | C8 | H12 | 0.1° | 0.1° |
| H13 | C12 | C11 | H14 | 0.1° | 0.0° |
