2EN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C12 | sing | 1.76Å | 1.75Å | Aromatic |
| S | C11 | sing | 1.76Å | 1.70Å | Aromatic |
| C12 | C13 | doub | 1.33Å | 1.36Å | Aromatic |
| C13 | C10 | sing | 1.39Å | 1.43Å | Aromatic |
| C11 | C10 | doub | 1.34Å | 1.39Å | Aromatic |
| C10 | N2 | sing | 1.41Å | 1.43Å | |
| N2 | C9 | sing | 1.35Å | 1.41Å | |
| O1 | C9 | doub | 1.22Å | 1.23Å | |
| C9 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C8 | sing | 1.46Å | 1.46Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | N | sing | 1.47Å | 1.48Å | |
| N | C5 | sing | 1.47Å | 1.47Å | |
| C | C1 | doub | 1.31Å | 1.32Å | |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| O | C3 | sing | 1.36Å | 1.38Å | |
| O | C2 | sing | 1.43Å | 1.44Å | |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | CL | sing | 1.74Å | 1.74Å | |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.52Å | |
| C18 | C19 | sing | 1.51Å | 1.46Å | |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C19 | C20 | doub | 1.31Å | 1.27Å | |
| C16 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | H2 | sing | 1.09Å | 1.10Å | |
| C18 | H3 | sing | 1.09Å | 1.10Å | |
| C19 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C | H10 | sing | 1.08Å | 1.08Å | |
| C | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.09Å | 1.10Å | |
| N | H15 | sing | 1.01Å | 1.00Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| C7 | H19 | sing | 1.09Å | 1.10Å | |
| C7 | H20 | sing | 1.09Å | 1.10Å | |
| C8 | H21 | sing | 1.09Å | 1.10Å | |
| C8 | H22 | sing | 1.09Å | 1.10Å | |
| N1 | H23 | sing | 0.97Å | 1.00Å | |
| N2 | H24 | sing | 0.97Å | 1.00Å | |
| C13 | H25 | sing | 1.08Å | 1.08Å | |
| C12 | H26 | sing | 1.08Å | 1.08Å | |
| C11 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | S | C11 | 92.0° | 91.1° |
| S | C12 | C13 | 110.6° | 109.7° |
| S | C12 | H26 | 124.7° | 125.2° |
| S | C11 | C10 | 112.5° | 109.6° |
| S | C11 | H27 | 123.8° | 125.2° |
| C12 | C13 | C10 | 113.9° | 114.9° |
| C12 | C13 | H25 | 123.0° | 122.6° |
| C13 | C12 | H26 | 124.7° | 125.1° |
| C13 | C10 | C11 | 111.1° | 114.8° |
| C13 | C10 | N2 | 119.5° | 122.6° |
| C10 | C13 | H25 | 123.1° | 122.6° |
| C11 | C10 | N2 | 129.3° | 122.6° |
| C10 | C11 | H27 | 123.8° | 125.2° |
| C10 | N2 | C9 | 127.0° | 120.0° |
| C10 | N2 | H24 | 116.5° | 120.0° |
| N2 | C9 | O1 | 121.5° | 120.0° |
| N2 | C9 | N1 | 115.6° | 120.0° |
| C9 | N2 | H24 | 116.5° | 120.0° |
| O1 | C9 | N1 | 122.9° | 120.0° |
| C9 | N1 | C8 | 122.9° | 120.0° |
| C9 | N1 | H23 | 118.6° | 120.0° |
| N1 | C8 | C7 | 112.6° | 109.4° |
| N1 | C8 | H21 | 108.7° | 109.5° |
| N1 | C8 | H22 | 108.7° | 109.5° |
| C8 | N1 | H23 | 118.5° | 120.1° |
| C8 | C7 | C6 | 116.6° | 109.5° |
| C8 | C7 | H19 | 107.6° | 109.5° |
| C8 | C7 | H20 | 107.7° | 109.5° |
| C7 | C8 | H21 | 108.7° | 109.4° |
| C7 | C8 | H22 | 108.7° | 109.4° |
| C7 | C6 | N | 113.0° | 109.5° |
| C7 | C6 | H17 | 108.6° | 109.5° |
| C7 | C6 | H18 | 108.6° | 109.4° |
| C6 | C7 | H19 | 107.7° | 109.5° |
| C6 | C7 | H20 | 107.7° | 109.4° |
| C6 | N | C5 | 114.3° | 111.0° |
| C6 | N | H15 | 108.2° | 111.0° |
| N | C6 | H17 | 108.6° | 109.5° |
| N | C6 | H18 | 108.6° | 109.5° |
| N | C5 | C4 | 113.1° | 109.5° |
| N | C5 | H13 | 108.5° | 109.5° |
| N | C5 | H14 | 108.6° | 109.5° |
| C5 | N | H15 | 108.2° | 111.0° |
| C | C1 | C2 | 127.0° | 120.0° |
| C | C1 | H9 | 116.5° | 120.0° |
| C1 | C | H10 | 120.0° | 120.0° |
| C1 | C | H11 | 120.0° | 120.0° |
| C5 | C4 | C14 | 120.9° | 120.1° |
| C5 | C4 | C3 | 120.7° | 120.0° |
| C4 | C5 | H13 | 108.6° | 109.5° |
| C4 | C5 | H14 | 108.6° | 109.4° |
| C14 | C4 | C3 | 118.3° | 119.9° |
| C4 | C14 | C15 | 119.8° | 120.1° |
| C4 | C14 | H12 | 120.1° | 119.9° |
| C4 | C3 | O | 118.9° | 120.1° |
| C4 | C3 | C17 | 122.1° | 119.9° |
| C3 | O | C2 | 118.9° | 117.0° |
| O | C3 | C17 | 118.9° | 120.0° |
| O | C2 | C1 | 108.0° | 109.5° |
| O | C2 | H7 | 109.8° | 109.5° |
| O | C2 | H8 | 109.8° | 109.5° |
| C14 | C15 | CL | 119.1° | 120.0° |
| C14 | C15 | C16 | 121.7° | 120.0° |
| C15 | C14 | H12 | 120.1° | 120.0° |
| C3 | C17 | C18 | 121.5° | 120.0° |
| C3 | C17 | C16 | 118.2° | 120.0° |
| CL | C15 | C16 | 119.2° | 120.0° |
| C15 | C16 | C17 | 119.9° | 120.1° |
| C15 | C16 | H1 | 120.0° | 119.9° |
| C17 | C18 | C19 | 113.8° | 109.5° |
| C18 | C17 | C16 | 119.9° | 120.0° |
| C17 | C18 | H2 | 108.4° | 109.5° |
| C17 | C18 | H3 | 108.4° | 109.5° |
| C18 | C19 | C20 | 126.2° | 120.0° |
| C19 | C18 | H2 | 108.4° | 109.5° |
| C19 | C18 | H3 | 108.4° | 109.5° |
| C18 | C19 | H4 | 116.9° | 120.0° |
| C17 | C16 | H1 | 120.1° | 120.0° |
| C1 | C2 | H7 | 109.9° | 109.5° |
| C1 | C2 | H8 | 109.9° | 109.5° |
| C2 | C1 | H9 | 116.5° | 120.0° |
| C20 | C19 | H4 | 116.9° | 120.0° |
| C19 | C20 | H5 | 120.0° | 120.0° |
| C19 | C20 | H6 | 120.0° | 120.0° |
| H2 | C18 | H3 | 109.5° | 109.5° |
| H5 | C20 | H6 | 120.0° | 120.0° |
| H7 | C2 | H8 | 109.4° | 109.4° |
| H10 | C | H11 | 120.0° | 120.0° |
| H13 | C5 | H14 | 109.4° | 109.5° |
| H17 | C6 | H18 | 109.4° | 109.4° |
| H19 | C7 | H20 | 109.5° | 109.5° |
| H21 | C8 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C12 | C13 | H26 | 180.0° | 180.0° |
| S | C12 | C13 | C10 | 0.3° | 0.0° |
| C12 | S | C11 | C10 | 0.4° | 0.3° |
| S | C12 | C13 | H25 | 179.7° | 179.9° |
| C12 | S | C11 | H27 | 179.7° | 180.0° |
| C11 | S | C12 | C13 | 0.4° | 0.2° |
| S | C11 | C10 | C13 | 0.3° | 0.3° |
| S | C11 | C10 | H27 | 180.0° | 179.7° |
| S | C11 | C10 | N2 | 178.1° | 179.9° |
| C11 | S | C12 | H26 | 179.6° | 179.9° |
| C12 | C13 | C10 | H25 | 180.0° | 179.9° |
| C12 | C13 | C10 | C11 | 0.0° | 0.2° |
| C12 | C13 | C10 | N2 | 178.5° | 180.0° |
| C13 | C10 | C11 | N2 | 178.3° | 179.8° |
| C13 | C10 | N2 | C9 | 174.2° | 25.2° |
| C13 | C10 | N2 | H24 | 5.8° | 154.8° |
| C10 | C13 | C12 | H26 | 179.7° | 180.0° |
| C13 | C10 | C11 | H27 | 179.8° | 180.0° |
| C11 | C10 | N2 | C9 | 4.0° | 154.6° |
| C11 | C10 | N2 | H24 | 176.0° | 25.5° |
| C11 | C10 | C13 | H25 | 180.0° | 179.8° |
| C10 | N2 | C9 | H24 | 180.0° | 180.0° |
| C10 | N2 | C9 | O1 | 3.3° | 5.4° |
| C10 | N2 | C9 | N1 | 178.0° | 174.6° |
| N2 | C10 | C13 | H25 | 1.5° | 0.1° |
| N2 | C10 | C11 | H27 | 1.9° | 0.2° |
| N2 | C9 | O1 | N1 | 178.5° | 180.0° |
| N2 | C9 | N1 | C8 | 171.7° | 180.0° |
| N2 | C9 | N1 | H23 | 8.3° | 0.0° |
| O1 | C9 | N1 | C8 | 9.7° | 0.0° |
| O1 | C9 | N1 | H23 | 170.3° | 180.0° |
| O1 | C9 | N2 | H24 | 176.7° | 174.6° |
| C9 | N1 | C8 | H23 | 180.0° | 180.0° |
| C9 | N1 | C8 | C7 | 128.1° | 180.0° |
| C9 | N1 | C8 | H21 | 111.5° | 60.1° |
| C9 | N1 | C8 | H22 | 7.6° | 60.0° |
| N1 | C9 | N2 | H24 | 1.9° | 5.4° |
| N1 | C8 | C7 | H21 | 120.5° | 120.0° |
| N1 | C8 | C7 | H22 | 120.5° | 120.0° |
| N1 | C8 | C7 | C6 | 92.6° | 180.0° |
| N1 | C8 | C7 | H19 | 146.3° | 60.0° |
| N1 | C8 | C7 | H20 | 28.4° | 60.0° |
| N1 | C8 | H21 | H22 | 118.5° | 120.1° |
| C8 | C7 | C6 | H19 | 121.0° | 120.0° |
| C8 | C7 | C6 | H20 | 121.1° | 119.9° |
| C8 | C7 | C6 | N | 112.6° | 180.0° |
| C8 | C7 | C6 | H17 | 7.9° | 60.0° |
| C8 | C7 | C6 | H18 | 126.8° | 60.0° |
| C8 | C7 | H19 | H20 | 116.8° | 120.0° |
| C7 | C8 | H21 | H22 | 118.6° | 119.9° |
| C7 | C8 | N1 | H23 | 51.9° | 0.0° |
| C7 | C6 | N | H17 | 120.6° | 120.1° |
| C7 | C6 | N | H18 | 120.5° | 120.0° |
| C7 | C6 | N | C5 | 101.5° | 180.0° |
| C7 | C6 | N | H15 | 19.3° | 56.0° |
| C7 | C6 | H17 | H18 | 118.3° | 120.0° |
| C6 | C7 | H19 | H20 | 116.8° | 120.0° |
| C6 | C7 | C8 | H21 | 27.8° | 60.0° |
| C6 | C7 | C8 | H22 | 146.9° | 60.1° |
| C6 | N | C5 | H15 | 120.7° | 124.0° |
| C6 | N | C5 | C4 | 136.9° | 180.0° |
| C6 | N | C5 | H13 | 102.6° | 60.0° |
| C6 | N | C5 | H14 | 16.3° | 60.0° |
| N | C6 | H17 | H18 | 118.4° | 120.0° |
| N | C6 | C7 | H19 | 126.4° | 60.0° |
| N | C6 | C7 | H20 | 8.4° | 60.0° |
| N | C5 | C4 | H13 | 120.5° | 120.0° |
| N | C5 | C4 | H14 | 120.6° | 120.0° |
| N | C5 | C4 | C14 | 96.1° | 100.0° |
| N | C5 | C4 | C3 | 79.8° | 79.5° |
| N | C5 | H13 | H14 | 118.3° | 120.0° |
| C5 | N | C6 | H17 | 138.0° | 60.0° |
| C5 | N | C6 | H18 | 19.1° | 60.0° |
| C | C1 | C2 | O | 14.1° | 135.0° |
| C | C1 | C2 | H9 | 180.0° | 180.0° |
| C | C1 | C2 | H7 | 105.7° | 15.0° |
| C | C1 | C2 | H8 | 133.8° | 105.0° |
| C1 | C | H10 | H11 | 180.0° | 180.0° |
| C5 | C4 | C14 | C3 | 176.0° | 179.5° |
| C5 | C4 | C3 | O | 1.3° | 0.3° |
| C5 | C4 | C14 | C15 | 175.5° | 180.0° |
| C5 | C4 | C3 | C17 | 174.7° | 179.7° |
| C5 | C4 | C14 | H12 | 4.5° | 0.3° |
| C4 | C5 | H13 | H14 | 118.3° | 120.0° |
| C4 | C5 | N | H15 | 16.2° | 56.0° |
| C14 | C4 | C3 | O | 177.3° | 179.8° |
| C4 | C14 | C15 | H12 | 180.0° | 179.8° |
| C14 | C4 | C3 | C17 | 1.4° | 0.3° |
| C4 | C14 | C15 | CL | 179.3° | 179.7° |
| C4 | C14 | C15 | C16 | 0.1° | 0.5° |
| C14 | C4 | C5 | H13 | 24.4° | 20.0° |
| C14 | C4 | C5 | H14 | 143.3° | 140.0° |
| C4 | C3 | O | C17 | 176.1° | 180.0° |
| C4 | C3 | O | C2 | 108.7° | 90.0° |
| C3 | C4 | C14 | C15 | 0.5° | 0.5° |
| C4 | C3 | C17 | C18 | 172.3° | 180.0° |
| C4 | C3 | C17 | C16 | 1.6° | 0.0° |
| C3 | C4 | C14 | H12 | 179.5° | 179.7° |
| C3 | C4 | C5 | H13 | 159.7° | 160.5° |
| C3 | C4 | C5 | H14 | 40.8° | 40.5° |
| O | C3 | C17 | C18 | 3.6° | 0.0° |
| O | C3 | C17 | C16 | 177.6° | 180.0° |
| C3 | O | C2 | C1 | 165.0° | 180.0° |
| C3 | O | C2 | H7 | 45.2° | 60.0° |
| C3 | O | C2 | H8 | 75.2° | 59.9° |
| C2 | O | C3 | C17 | 75.2° | 90.1° |
| O | C2 | C1 | H7 | 119.8° | 120.0° |
| O | C2 | C1 | H8 | 119.8° | 120.0° |
| O | C2 | H7 | H8 | 120.6° | 120.0° |
| O | C2 | C1 | H9 | 166.0° | 45.0° |
| C14 | C15 | CL | C16 | 179.2° | 179.8° |
| C14 | C15 | C16 | C17 | 0.2° | 0.3° |
| C14 | C15 | C16 | H1 | 179.8° | 179.8° |
| C3 | C17 | C16 | C15 | 1.0° | 0.0° |
| C3 | C17 | C18 | C16 | 173.8° | 180.0° |
| C3 | C17 | C18 | C19 | 138.5° | 85.0° |
| C3 | C17 | C16 | H1 | 179.0° | 180.0° |
| C3 | C17 | C18 | H2 | 17.8° | 154.9° |
| C3 | C17 | C18 | H3 | 100.9° | 35.0° |
| CL | C15 | C16 | C17 | 179.0° | 180.0° |
| CL | C15 | C16 | H1 | 1.0° | 0.0° |
| CL | C15 | C14 | H12 | 0.7° | 0.1° |
| C15 | C16 | C17 | C18 | 173.0° | 180.0° |
| C15 | C16 | C17 | H1 | 180.0° | 180.0° |
| C16 | C15 | C14 | H12 | 179.9° | 179.7° |
| C17 | C18 | C19 | H2 | 120.7° | 120.0° |
| C17 | C18 | C19 | H3 | 120.6° | 120.0° |
| C17 | C18 | C19 | C20 | 48.4° | 125.0° |
| C18 | C17 | C16 | H1 | 7.0° | 0.0° |
| C17 | C18 | H2 | H3 | 118.0° | 120.0° |
| C17 | C18 | C19 | H4 | 131.6° | 55.1° |
| C19 | C18 | C17 | C16 | 47.7° | 95.0° |
| C18 | C19 | C20 | H4 | 180.0° | 179.9° |
| C19 | C18 | H2 | H3 | 118.0° | 120.0° |
| C18 | C19 | C20 | H5 | 180.0° | 180.0° |
| C18 | C19 | C20 | H6 | 0.0° | 0.1° |
| C16 | C17 | C18 | H2 | 168.3° | 25.0° |
| C16 | C17 | C18 | H3 | 72.9° | 145.0° |
| C1 | C2 | H7 | H8 | 120.7° | 120.0° |
| C2 | C1 | C | H10 | 180.0° | 0.0° |
| C2 | C1 | C | H11 | 0.0° | 180.0° |
| C20 | C19 | C18 | H2 | 72.2° | 5.0° |
| C20 | C19 | C18 | H3 | 169.0° | 115.0° |
| C19 | C20 | H5 | H6 | 180.0° | 179.9° |
| H2 | C18 | C19 | H4 | 107.8° | 175.0° |
| H3 | C18 | C19 | H4 | 11.0° | 65.0° |
| H4 | C19 | C20 | H5 | 0.0° | 0.1° |
| H4 | C19 | C20 | H6 | 180.0° | 180.0° |
| H7 | C2 | C1 | H9 | 74.3° | 165.1° |
| H8 | C2 | C1 | H9 | 46.2° | 75.0° |
| H9 | C1 | C | H10 | 0.0° | 180.0° |
| H9 | C1 | C | H11 | 180.0° | 0.0° |
| H13 | C5 | N | H15 | 136.7° | 64.0° |
| H14 | C5 | N | H15 | 104.4° | 176.0° |
| H15 | N | C6 | H17 | 101.3° | 64.0° |
| H15 | N | C6 | H18 | 139.8° | 176.0° |
| H17 | C6 | C7 | H19 | 113.1° | 180.0° |
| H17 | C6 | C7 | H20 | 129.0° | 60.0° |
| H18 | C6 | C7 | H19 | 5.8° | 60.0° |
| H18 | C6 | C7 | H20 | 112.1° | 180.0° |
| H19 | C7 | C8 | H21 | 93.2° | 180.0° |
| H19 | C7 | C8 | H22 | 25.9° | 60.0° |
| H20 | C7 | C8 | H21 | 148.9° | 60.0° |
| H20 | C7 | C8 | H22 | 92.0° | 180.0° |
| H21 | C8 | N1 | H23 | 68.6° | 120.0° |
| H22 | C8 | N1 | H23 | 172.4° | 119.9° |
| H25 | C13 | C12 | H26 | 0.3° | 0.0° |
