2EE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C23 | sing | 1.76Å | 1.72Å | Aromatic |
| S | C22 | sing | 1.76Å | 1.71Å | Aromatic |
| C23 | C24 | doub | 1.33Å | 1.35Å | Aromatic |
| C24 | C21 | sing | 1.39Å | 1.43Å | Aromatic |
| C22 | C21 | doub | 1.34Å | 1.39Å | Aromatic |
| C21 | N2 | sing | 1.41Å | 1.44Å | |
| N2 | C20 | sing | 1.35Å | 1.40Å | |
| O1 | C20 | doub | 1.22Å | 1.24Å | |
| C20 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C19 | sing | 1.46Å | 1.46Å | |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | N | sing | 1.47Å | 1.48Å | |
| N | C16 | sing | 1.47Å | 1.48Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | CL | sing | 1.74Å | 1.74Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | O | sing | 1.36Å | 1.40Å | |
| C10 | C9 | sing | 1.51Å | 1.50Å | |
| C10 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | O | sing | 1.43Å | 1.44Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C2 | C1 | sing | 1.51Å | 1.42Å | |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C | doub | 1.31Å | 1.18Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.08Å | 1.08Å | |
| C | H13 | sing | 1.08Å | 1.08Å | |
| C | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| N | H17 | sing | 1.01Å | 1.00Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| N1 | H25 | sing | 0.97Å | 1.00Å | |
| N2 | H26 | sing | 0.97Å | 1.00Å | |
| C24 | H27 | sing | 1.08Å | 1.08Å | |
| C23 | H28 | sing | 1.08Å | 1.08Å | |
| C22 | H29 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | S | C22 | 92.9° | 91.0° |
| S | C23 | C24 | 110.6° | 109.7° |
| S | C23 | H28 | 124.7° | 125.1° |
| S | C22 | C21 | 111.2° | 109.6° |
| S | C22 | H29 | 124.4° | 125.3° |
| C23 | C24 | C21 | 114.0° | 114.9° |
| C23 | C24 | H27 | 123.0° | 122.6° |
| C24 | C23 | H28 | 124.7° | 125.2° |
| C24 | C21 | C22 | 111.3° | 114.7° |
| C24 | C21 | N2 | 118.5° | 122.6° |
| C21 | C24 | H27 | 123.0° | 122.5° |
| C22 | C21 | N2 | 130.2° | 122.6° |
| C21 | C22 | H29 | 124.4° | 125.2° |
| C21 | N2 | C20 | 128.1° | 120.0° |
| C21 | N2 | H26 | 115.9° | 120.0° |
| N2 | C20 | O1 | 121.8° | 120.0° |
| N2 | C20 | N1 | 115.1° | 120.0° |
| C20 | N2 | H26 | 116.0° | 120.0° |
| O1 | C20 | N1 | 123.0° | 120.0° |
| C20 | N1 | C19 | 122.8° | 120.0° |
| C20 | N1 | H25 | 118.6° | 120.0° |
| N1 | C19 | C18 | 113.3° | 109.4° |
| N1 | C19 | H23 | 108.5° | 109.5° |
| N1 | C19 | H24 | 108.5° | 109.5° |
| C19 | N1 | H25 | 118.6° | 120.0° |
| C19 | C18 | C17 | 116.0° | 109.5° |
| C19 | C18 | H21 | 107.8° | 109.5° |
| C19 | C18 | H22 | 107.8° | 109.4° |
| C18 | C19 | H23 | 108.5° | 109.5° |
| C18 | C19 | H24 | 108.5° | 109.4° |
| C18 | C17 | N | 113.3° | 109.5° |
| C18 | C17 | H19 | 108.5° | 109.5° |
| C18 | C17 | H20 | 108.5° | 109.4° |
| C17 | C18 | H21 | 107.8° | 109.5° |
| C17 | C18 | H22 | 107.8° | 109.4° |
| C17 | N | C16 | 114.4° | 111.0° |
| C17 | N | H17 | 108.2° | 111.0° |
| N | C17 | H19 | 108.5° | 109.5° |
| N | C17 | H20 | 108.5° | 109.5° |
| N | C16 | C7 | 113.7° | 109.5° |
| N | C16 | H15 | 108.4° | 109.5° |
| N | C16 | H16 | 108.4° | 109.5° |
| C16 | N | H17 | 108.2° | 111.0° |
| C12 | C11 | C10 | 120.9° | 120.0° |
| C11 | C12 | C13 | 120.2° | 120.0° |
| C11 | C12 | H8 | 119.9° | 120.0° |
| C12 | C11 | H9 | 119.6° | 120.0° |
| C11 | C10 | C9 | 119.7° | 120.0° |
| C11 | C10 | C15 | 118.3° | 120.0° |
| C10 | C11 | H9 | 119.6° | 119.9° |
| C12 | C13 | C14 | 119.7° | 120.0° |
| C12 | C13 | H7 | 120.2° | 120.0° |
| C13 | C12 | H8 | 119.9° | 120.0° |
| C16 | C7 | C6 | 120.7° | 120.0° |
| C16 | C7 | C8 | 120.8° | 120.0° |
| C7 | C16 | H15 | 108.4° | 109.4° |
| C7 | C16 | H16 | 108.4° | 109.4° |
| C6 | C7 | C8 | 118.3° | 120.0° |
| C7 | C6 | C5 | 119.9° | 120.0° |
| C7 | C6 | H2 | 120.1° | 120.0° |
| C7 | C8 | C3 | 121.6° | 119.9° |
| C7 | C8 | O | 118.4° | 120.1° |
| C6 | C5 | CL | 119.3° | 120.0° |
| C6 | C5 | C4 | 121.6° | 120.1° |
| C5 | C6 | H2 | 120.0° | 120.0° |
| CL | C5 | C4 | 119.1° | 119.9° |
| C5 | C4 | C3 | 120.2° | 120.0° |
| C5 | C4 | H1 | 119.9° | 120.0° |
| C3 | C8 | O | 119.7° | 120.1° |
| C8 | C3 | C2 | 129.4° | 120.0° |
| C8 | C3 | C4 | 118.2° | 120.0° |
| C8 | O | C9 | 119.8° | 117.0° |
| C9 | C10 | C15 | 121.6° | 120.0° |
| C10 | C9 | O | 114.1° | 109.5° |
| C10 | C9 | H3 | 108.3° | 109.5° |
| C10 | C9 | H4 | 108.3° | 109.5° |
| C10 | C15 | C14 | 120.7° | 120.0° |
| C10 | C15 | H5 | 119.7° | 120.0° |
| O | C9 | H3 | 108.3° | 109.5° |
| O | C9 | H4 | 108.3° | 109.5° |
| C3 | C2 | C1 | 110.8° | 109.5° |
| C2 | C3 | C4 | 112.0° | 120.0° |
| C3 | C2 | H10 | 109.1° | 109.5° |
| C3 | C2 | H11 | 109.1° | 109.5° |
| C2 | C1 | C | 125.5° | 120.0° |
| C1 | C2 | H10 | 109.1° | 109.5° |
| C1 | C2 | H11 | 109.1° | 109.5° |
| C2 | C1 | H12 | 117.3° | 120.0° |
| C3 | C4 | H1 | 119.9° | 120.0° |
| C13 | C14 | C15 | 120.2° | 120.0° |
| C13 | C14 | H6 | 119.9° | 119.9° |
| C14 | C13 | H7 | 120.2° | 120.0° |
| C14 | C15 | H5 | 119.6° | 120.0° |
| C15 | C14 | H6 | 119.9° | 120.0° |
| C | C1 | H12 | 117.2° | 120.0° |
| C1 | C | H13 | 120.0° | 120.0° |
| C1 | C | H14 | 120.0° | 120.0° |
| H3 | C9 | H4 | 109.5° | 109.5° |
| H10 | C2 | H11 | 109.5° | 109.4° |
| H13 | C | H14 | 120.0° | 120.1° |
| H15 | C16 | H16 | 109.5° | 109.5° |
| H19 | C17 | H20 | 109.5° | 109.5° |
| H21 | C18 | H22 | 109.5° | 109.5° |
| H23 | C19 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C23 | C24 | H28 | 180.0° | 179.9° |
| S | C23 | C24 | C21 | 0.4° | 0.1° |
| C23 | S | C22 | C21 | 0.5° | 0.3° |
| S | C23 | C24 | H27 | 179.6° | 179.9° |
| C23 | S | C22 | H29 | 179.5° | 180.0° |
| C22 | S | C23 | C24 | 0.5° | 0.1° |
| S | C22 | C21 | C24 | 0.3° | 0.4° |
| S | C22 | C21 | H29 | 180.0° | 179.7° |
| S | C22 | C21 | N2 | 177.5° | 179.9° |
| C22 | S | C23 | H28 | 179.5° | 179.8° |
| C23 | C24 | C21 | H27 | 180.0° | 179.9° |
| C23 | C24 | C21 | C22 | 0.1° | 0.3° |
| C23 | C24 | C21 | N2 | 178.2° | 180.0° |
| C24 | C21 | C22 | N2 | 177.8° | 179.7° |
| C24 | C21 | N2 | C20 | 177.1° | 31.7° |
| C24 | C21 | N2 | H26 | 2.9° | 148.3° |
| C21 | C24 | C23 | H28 | 179.6° | 180.0° |
| C24 | C21 | C22 | H29 | 179.7° | 179.9° |
| C22 | C21 | N2 | C20 | 0.6° | 148.0° |
| C22 | C21 | N2 | H26 | 179.4° | 32.0° |
| C22 | C21 | C24 | H27 | 179.9° | 179.8° |
| C21 | N2 | C20 | H26 | 180.0° | 180.0° |
| C21 | N2 | C20 | O1 | 5.0° | 5.0° |
| C21 | N2 | C20 | N1 | 177.0° | 175.0° |
| N2 | C21 | C24 | H27 | 1.8° | 0.1° |
| N2 | C21 | C22 | H29 | 2.5° | 0.2° |
| N2 | C20 | O1 | N1 | 177.8° | 180.0° |
| N2 | C20 | N1 | C19 | 164.2° | 180.0° |
| N2 | C20 | N1 | H25 | 15.7° | 0.0° |
| O1 | C20 | N1 | C19 | 17.8° | 0.0° |
| O1 | C20 | N1 | H25 | 162.2° | 180.0° |
| O1 | C20 | N2 | H26 | 175.0° | 175.0° |
| C20 | N1 | C19 | H25 | 180.0° | 179.9° |
| C20 | N1 | C19 | C18 | 135.9° | 180.0° |
| C20 | N1 | C19 | H23 | 103.5° | 60.0° |
| C20 | N1 | C19 | H24 | 15.3° | 60.0° |
| N1 | C20 | N2 | H26 | 3.0° | 5.0° |
| N1 | C19 | C18 | H23 | 120.6° | 120.0° |
| N1 | C19 | C18 | H24 | 120.5° | 120.0° |
| N1 | C19 | C18 | C17 | 88.1° | 180.0° |
| N1 | C19 | C18 | H21 | 151.0° | 60.0° |
| N1 | C19 | C18 | H22 | 32.9° | 60.0° |
| N1 | C19 | H23 | H24 | 118.2° | 120.0° |
| C19 | C18 | C17 | H21 | 120.9° | 120.0° |
| C19 | C18 | C17 | H22 | 120.9° | 120.0° |
| C19 | C18 | C17 | N | 119.7° | 180.0° |
| C19 | C18 | C17 | H19 | 0.8° | 60.0° |
| C19 | C18 | C17 | H20 | 119.7° | 60.0° |
| C19 | C18 | H21 | H22 | 117.0° | 120.0° |
| C18 | C19 | H23 | H24 | 118.2° | 120.0° |
| C18 | C19 | N1 | H25 | 44.1° | 0.0° |
| C18 | C17 | N | H19 | 120.5° | 120.0° |
| C18 | C17 | N | H20 | 120.5° | 119.9° |
| C18 | C17 | N | C16 | 91.3° | 180.0° |
| C18 | C17 | N | H17 | 29.4° | 56.1° |
| C18 | C17 | H19 | H20 | 118.3° | 119.9° |
| C17 | C18 | H21 | H22 | 117.1° | 120.0° |
| C17 | C18 | C19 | H23 | 32.5° | 60.0° |
| C17 | C18 | C19 | H24 | 151.4° | 60.1° |
| C17 | N | C16 | H17 | 120.7° | 124.0° |
| C17 | N | C16 | C7 | 129.1° | 180.0° |
| C17 | N | C16 | H15 | 110.3° | 60.0° |
| C17 | N | C16 | H16 | 8.5° | 60.0° |
| N | C17 | H19 | H20 | 118.3° | 120.1° |
| N | C17 | C18 | H21 | 119.3° | 60.0° |
| N | C17 | C18 | H22 | 1.2° | 60.0° |
| N | C16 | C7 | H15 | 120.6° | 120.0° |
| N | C16 | C7 | H16 | 120.7° | 120.1° |
| N | C16 | C7 | C6 | 90.8° | 100.0° |
| N | C16 | C7 | C8 | 84.2° | 80.0° |
| N | C16 | H15 | H16 | 118.1° | 120.1° |
| C16 | N | C17 | H19 | 148.1° | 60.0° |
| C16 | N | C17 | H20 | 29.2° | 60.0° |
| C12 | C11 | C10 | H9 | 180.0° | 179.3° |
| C11 | C12 | C13 | H8 | 180.0° | 179.7° |
| C12 | C11 | C10 | C9 | 170.8° | 179.7° |
| C12 | C11 | C10 | C15 | 2.1° | 0.6° |
| C11 | C12 | C13 | C14 | 0.7° | 0.3° |
| C11 | C12 | C13 | H7 | 179.3° | 179.7° |
| C10 | C11 | C12 | C13 | 0.8° | 0.6° |
| C11 | C10 | C9 | C15 | 172.7° | 179.7° |
| C11 | C10 | C9 | O | 143.9° | 90.3° |
| C11 | C10 | C15 | C14 | 2.1° | 0.3° |
| C11 | C10 | C9 | H3 | 95.4° | 149.7° |
| C11 | C10 | C9 | H4 | 23.2° | 29.6° |
| C11 | C10 | C15 | H5 | 177.9° | 179.7° |
| C10 | C11 | C12 | H8 | 179.2° | 179.7° |
| C12 | C13 | C14 | H7 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.7° | 0.1° |
| C12 | C13 | C14 | H6 | 179.2° | 180.0° |
| C13 | C12 | C11 | H9 | 179.3° | 180.0° |
| C16 | C7 | C6 | C8 | 175.1° | 179.9° |
| C16 | C7 | C6 | C5 | 173.3° | 179.9° |
| C16 | C7 | C8 | C3 | 169.5° | 179.7° |
| C16 | C7 | C8 | O | 16.5° | 0.1° |
| C16 | C7 | C6 | H2 | 6.7° | 0.1° |
| C7 | C16 | H15 | H16 | 118.0° | 119.9° |
| C7 | C16 | N | H17 | 8.4° | 56.0° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | CL | 175.6° | 180.0° |
| C7 | C6 | C5 | C4 | 2.1° | 0.2° |
| C6 | C7 | C8 | C3 | 5.6° | 0.2° |
| C6 | C7 | C8 | O | 168.4° | 180.0° |
| C6 | C7 | C16 | H15 | 29.8° | 20.0° |
| C6 | C7 | C16 | H16 | 148.6° | 140.0° |
| C8 | C7 | C6 | C5 | 1.8° | 0.0° |
| C7 | C8 | C3 | O | 173.9° | 179.8° |
| C7 | C8 | O | C9 | 161.3° | 92.5° |
| C7 | C8 | C3 | C2 | 166.7° | 180.0° |
| C7 | C8 | C3 | C4 | 5.4° | 0.2° |
| C8 | C7 | C6 | H2 | 178.2° | 180.0° |
| C8 | C7 | C16 | H15 | 155.2° | 160.1° |
| C8 | C7 | C16 | H16 | 36.4° | 40.1° |
| C6 | C5 | CL | C4 | 177.7° | 179.7° |
| C6 | C5 | C4 | C3 | 2.3° | 0.3° |
| C6 | C5 | C4 | H1 | 177.7° | 179.8° |
| CL | C5 | C4 | C3 | 175.4° | 180.0° |
| CL | C5 | C4 | H1 | 4.6° | 0.1° |
| CL | C5 | C6 | H2 | 4.5° | 0.0° |
| C5 | C4 | C3 | C8 | 1.4° | 0.1° |
| C5 | C4 | C3 | C2 | 172.0° | 179.8° |
| C5 | C4 | C3 | H1 | 180.0° | 179.9° |
| C4 | C5 | C6 | H2 | 177.9° | 179.7° |
| C3 | C8 | O | C9 | 24.6° | 87.3° |
| C8 | C3 | C2 | C4 | 172.5° | 179.8° |
| C8 | C3 | C2 | C1 | 139.8° | 84.9° |
| C8 | C3 | C4 | H1 | 178.6° | 180.0° |
| C8 | C3 | C2 | H10 | 19.6° | 155.0° |
| C8 | C3 | C2 | H11 | 100.0° | 35.0° |
| C8 | O | C9 | C10 | 167.2° | 175.2° |
| O | C8 | C3 | C2 | 19.3° | 0.2° |
| O | C8 | C3 | C4 | 168.5° | 180.0° |
| C8 | O | C9 | H3 | 72.1° | 55.1° |
| C8 | O | C9 | H4 | 46.5° | 64.8° |
| C10 | C9 | O | H3 | 120.7° | 120.1° |
| C10 | C9 | O | H4 | 120.7° | 120.0° |
| C9 | C10 | C15 | C14 | 170.7° | 180.0° |
| C10 | C9 | H3 | H4 | 117.9° | 120.0° |
| C9 | C10 | C15 | H5 | 9.3° | 0.0° |
| C9 | C10 | C11 | H9 | 9.2° | 0.4° |
| C15 | C10 | C9 | O | 43.4° | 90.0° |
| C10 | C15 | C14 | C13 | 0.7° | 0.1° |
| C10 | C15 | C14 | H5 | 180.0° | 180.0° |
| C15 | C10 | C9 | H3 | 77.3° | 30.0° |
| C15 | C10 | C9 | H4 | 164.1° | 150.0° |
| C10 | C15 | C14 | H6 | 179.4° | 180.0° |
| C15 | C10 | C11 | H9 | 177.9° | 180.0° |
| O | C9 | H3 | H4 | 117.9° | 120.0° |
| C3 | C2 | C1 | H10 | 120.2° | 120.0° |
| C3 | C2 | C1 | H11 | 120.2° | 120.0° |
| C3 | C2 | C1 | C | 82.7° | 123.2° |
| C2 | C3 | C4 | H1 | 8.0° | 0.2° |
| C3 | C2 | H10 | H11 | 119.4° | 120.0° |
| C3 | C2 | C1 | H12 | 97.3° | 56.7° |
| C1 | C2 | C3 | C4 | 47.7° | 94.9° |
| C2 | C1 | C | H12 | 180.0° | 179.9° |
| C1 | C2 | H10 | H11 | 119.4° | 120.0° |
| C2 | C1 | C | H13 | 180.0° | 0.0° |
| C2 | C1 | C | H14 | 0.0° | 180.0° |
| C4 | C3 | C2 | H10 | 167.9° | 25.2° |
| C4 | C3 | C2 | H11 | 72.6° | 145.1° |
| C13 | C14 | C15 | H6 | 180.0° | 179.9° |
| C13 | C14 | C15 | H5 | 179.3° | 180.0° |
| C14 | C13 | C12 | H8 | 179.3° | 180.0° |
| C15 | C14 | C13 | H7 | 179.3° | 180.0° |
| C | C1 | C2 | H10 | 37.5° | 3.1° |
| C | C1 | C2 | H11 | 157.1° | 116.8° |
| C1 | C | H13 | H14 | 180.0° | 180.0° |
| H5 | C15 | C14 | H6 | 0.6° | 0.1° |
| H6 | C14 | C13 | H7 | 0.8° | 0.1° |
| H7 | C13 | C12 | H8 | 0.7° | 0.1° |
| H8 | C12 | C11 | H9 | 0.7° | 0.3° |
| H10 | C2 | C1 | H12 | 142.5° | 176.8° |
| H11 | C2 | C1 | H12 | 22.9° | 63.3° |
| H12 | C1 | C | H13 | 0.0° | 179.9° |
| H12 | C1 | C | H14 | 180.0° | 0.1° |
| H15 | C16 | N | H17 | 129.0° | 63.9° |
| H16 | C16 | N | H17 | 112.2° | 176.0° |
| H17 | N | C17 | H19 | 91.1° | 63.9° |
| H17 | N | C17 | H20 | 149.9° | 176.0° |
| H19 | C17 | C18 | H21 | 120.1° | NaN° |
| H19 | C17 | C18 | H22 | 121.7° | 60.0° |
| H20 | C17 | C18 | H21 | 1.2° | 60.0° |
| H20 | C17 | C18 | H22 | 119.3° | 180.0° |
| H21 | C18 | C19 | H23 | 88.4° | 180.0° |
| H21 | C18 | C19 | H24 | 30.5° | 59.9° |
| H22 | C18 | C19 | H23 | 153.5° | 60.0° |
| H22 | C18 | C19 | H24 | 87.6° | 180.0° |
| H23 | C19 | N1 | H25 | 76.5° | 120.1° |
| H24 | C19 | N1 | H25 | 164.6° | 119.9° |
| H27 | C24 | C23 | H28 | 0.4° | 0.1° |
