2E9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C7 | sing | 1.74Å | 1.74Å | |
| C9 | C5 | sing | 1.51Å | 1.51Å | |
| C9 | N | sing | 1.47Å | 1.46Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C | doub | 1.31Å | 1.29Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C8 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | O | sing | 1.36Å | 1.36Å | |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| N | C10 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C11 | C12 | sing | 1.53Å | 1.50Å | |
| C12 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C13 | sing | 1.35Å | 1.34Å | |
| C13 | O1 | doub | 1.22Å | 1.23Å | |
| C13 | N2 | sing | 1.35Å | 1.38Å | |
| N2 | C14 | sing | 1.41Å | 1.41Å | |
| C14 | C15 | doub | 1.34Å | 1.39Å | Aromatic |
| C14 | C17 | sing | 1.39Å | 1.43Å | Aromatic |
| C15 | S | sing | 1.76Å | 1.69Å | Aromatic |
| C17 | C16 | doub | 1.33Å | 1.35Å | Aromatic |
| C16 | S | sing | 1.76Å | 1.72Å | Aromatic |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| N | H12 | sing | 1.01Å | 1.00Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| O | H16 | sing | 0.97Å | 0.95Å | |
| C6 | H17 | sing | 1.08Å | 1.08Å | |
| C8 | H18 | sing | 1.08Å | 1.08Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.08Å | 1.08Å | |
| C | H22 | sing | 1.08Å | 1.08Å | |
| C | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C7 | C6 | 119.0° | 120.0° |
| CL | C7 | C8 | 119.1° | 120.0° |
| C5 | C9 | N | 114.5° | 109.5° |
| C9 | C5 | C6 | 121.0° | 120.1° |
| C9 | C5 | C4 | 120.2° | 120.0° |
| C5 | C9 | H14 | 108.2° | 109.5° |
| C5 | C9 | H15 | 108.2° | 109.5° |
| C9 | N | C10 | 113.4° | 111.1° |
| C9 | N | H12 | 108.4° | 111.0° |
| N | C9 | H14 | 108.2° | 109.5° |
| N | C9 | H15 | 108.2° | 109.4° |
| C7 | C6 | C5 | 119.8° | 120.1° |
| C6 | C7 | C8 | 121.9° | 120.1° |
| C7 | C6 | H17 | 120.1° | 120.0° |
| C6 | C5 | C4 | 118.7° | 119.9° |
| C5 | C6 | H17 | 120.1° | 120.0° |
| C7 | C8 | C3 | 119.9° | 120.0° |
| C7 | C8 | H18 | 120.1° | 120.0° |
| C5 | C4 | C3 | 121.6° | 119.9° |
| C5 | C4 | O | 119.0° | 120.0° |
| C | C1 | C2 | 125.9° | 120.0° |
| C | C1 | H21 | 117.0° | 120.0° |
| C1 | C | H22 | 120.0° | 120.0° |
| C1 | C | H23 | 120.0° | 120.0° |
| C1 | C2 | C3 | 112.6° | 109.5° |
| C1 | C2 | H19 | 108.7° | 109.5° |
| C1 | C2 | H20 | 108.7° | 109.5° |
| C2 | C1 | H21 | 117.1° | 120.0° |
| C8 | C3 | C4 | 118.2° | 120.0° |
| C8 | C3 | C2 | 120.1° | 120.0° |
| C3 | C8 | H18 | 120.1° | 120.0° |
| C3 | C4 | O | 119.5° | 120.0° |
| C4 | C3 | C2 | 121.6° | 120.0° |
| C4 | O | H16 | 109.5° | 114.0° |
| C3 | C2 | H19 | 108.7° | 109.5° |
| C3 | C2 | H20 | 108.7° | 109.5° |
| N | C10 | C11 | 111.6° | 109.5° |
| N | C10 | H10 | 108.9° | 109.4° |
| N | C10 | H11 | 108.9° | 109.5° |
| C10 | N | H12 | 108.5° | 111.0° |
| C10 | C11 | C12 | 113.0° | 109.4° |
| C10 | C11 | H8 | 108.6° | 109.5° |
| C10 | C11 | H9 | 108.6° | 109.5° |
| C11 | C10 | H10 | 108.9° | 109.5° |
| C11 | C10 | H11 | 108.9° | 109.5° |
| C11 | C12 | N1 | 113.5° | 109.4° |
| C11 | C12 | H6 | 108.5° | 109.5° |
| C11 | C12 | H7 | 108.5° | 109.5° |
| C12 | C11 | H8 | 108.6° | 109.4° |
| C12 | C11 | H9 | 108.6° | 109.5° |
| C12 | N1 | C13 | 120.6° | 120.0° |
| C12 | N1 | H5 | 119.7° | 120.0° |
| N1 | C12 | H6 | 108.5° | 109.4° |
| N1 | C12 | H7 | 108.5° | 109.5° |
| N1 | C13 | O1 | 122.3° | 120.0° |
| N1 | C13 | N2 | 117.4° | 120.0° |
| C13 | N1 | H5 | 119.7° | 120.0° |
| O1 | C13 | N2 | 120.3° | 120.0° |
| C13 | N2 | C14 | 123.2° | 120.0° |
| C13 | N2 | H1 | 118.4° | 119.9° |
| N2 | C14 | C15 | 129.0° | 122.7° |
| N2 | C14 | C17 | 119.0° | 122.6° |
| C14 | N2 | H1 | 118.5° | 120.0° |
| C15 | C14 | C17 | 112.0° | 114.7° |
| C14 | C15 | S | 110.8° | 109.6° |
| C14 | C15 | H4 | 124.6° | 125.1° |
| C14 | C17 | C16 | 113.1° | 114.9° |
| C14 | C17 | H2 | 123.5° | 122.6° |
| C15 | S | C16 | 93.3° | 91.0° |
| S | C15 | H4 | 124.6° | 125.2° |
| C17 | C16 | S | 110.9° | 109.7° |
| C16 | C17 | H2 | 123.5° | 122.5° |
| C17 | C16 | H3 | 124.6° | 125.2° |
| S | C16 | H3 | 124.6° | 125.1° |
| H6 | C12 | H7 | 109.5° | 109.6° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H14 | C9 | H15 | 109.4° | 109.4° |
| H19 | C2 | H20 | 109.4° | 109.4° |
| H22 | C | H23 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C7 | C6 | C8 | 179.0° | 180.0° |
| CL | C7 | C6 | C5 | 178.2° | 180.0° |
| CL | C7 | C8 | C3 | 178.6° | 179.7° |
| CL | C7 | C6 | H17 | 1.8° | 0.0° |
| CL | C7 | C8 | H18 | 1.4° | 0.0° |
| C5 | C9 | N | H14 | 120.7° | 120.1° |
| C5 | C9 | N | H15 | 120.8° | 120.0° |
| C9 | C5 | C6 | C7 | 176.0° | 180.0° |
| C9 | C5 | C6 | C4 | 177.0° | 179.7° |
| C9 | C5 | C4 | C3 | 176.2° | 180.0° |
| C9 | C5 | C4 | O | 3.3° | 0.0° |
| C5 | C9 | N | C10 | 59.1° | 180.0° |
| C5 | C9 | N | H12 | 179.7° | 56.1° |
| C5 | C9 | H14 | H15 | 117.7° | 120.0° |
| C9 | C5 | C6 | H17 | 4.0° | 0.0° |
| N | C9 | C5 | C6 | 129.6° | 100.2° |
| N | C9 | C5 | C4 | 53.4° | 80.0° |
| C9 | N | C10 | H12 | 120.6° | 124.0° |
| C9 | N | C10 | C11 | 165.5° | 180.0° |
| C9 | N | C10 | H10 | 45.2° | 60.0° |
| C9 | N | C10 | H11 | 74.2° | 60.0° |
| N | C9 | H14 | H15 | 117.7° | 119.9° |
| C7 | C6 | C5 | H17 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 1.0° | 0.3° |
| C6 | C7 | C8 | C3 | 0.4° | 0.2° |
| C6 | C7 | C8 | H18 | 179.6° | 179.9° |
| C5 | C6 | C7 | C8 | 0.9° | 0.0° |
| C6 | C5 | C4 | C3 | 0.8° | 0.3° |
| C6 | C5 | C4 | O | 179.7° | 179.7° |
| C6 | C5 | C9 | H14 | 8.9° | 139.7° |
| C6 | C5 | C9 | H15 | 109.6° | 19.7° |
| C7 | C8 | C3 | H18 | 180.0° | 179.7° |
| C7 | C8 | C3 | C4 | 0.2° | 0.3° |
| C7 | C8 | C3 | C2 | 178.2° | 179.8° |
| C8 | C7 | C6 | H17 | 179.2° | 180.0° |
| C5 | C4 | C3 | C8 | 0.4° | 0.0° |
| C5 | C4 | C3 | O | 179.5° | 180.0° |
| C5 | C4 | C3 | C2 | 178.0° | 180.0° |
| C4 | C5 | C9 | H14 | 174.1° | 40.0° |
| C4 | C5 | C9 | H15 | 67.4° | 160.0° |
| C5 | C4 | O | H16 | 180.0° | 90.0° |
| C4 | C5 | C6 | H17 | 179.0° | 179.7° |
| C | C1 | C2 | H21 | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 94.6° | 125.0° |
| C | C1 | C2 | H19 | 144.9° | 5.0° |
| C | C1 | C2 | H20 | 25.8° | 115.0° |
| C1 | C | H22 | H23 | 180.0° | 179.9° |
| C1 | C2 | C3 | C8 | 35.9° | 95.0° |
| C1 | C2 | C3 | C4 | 142.5° | 85.0° |
| C1 | C2 | C3 | H19 | 120.5° | 120.0° |
| C1 | C2 | C3 | H20 | 120.5° | 120.0° |
| C1 | C2 | H19 | H20 | 118.6° | 120.0° |
| C2 | C1 | C | H22 | 180.0° | 179.9° |
| C2 | C1 | C | H23 | 0.0° | 0.1° |
| C8 | C3 | C4 | C2 | 178.4° | 180.0° |
| C8 | C3 | C4 | O | 179.9° | 180.0° |
| C8 | C3 | C2 | H19 | 156.4° | 25.0° |
| C8 | C3 | C2 | H20 | 84.6° | 144.9° |
| C3 | C4 | O | H16 | 0.6° | 90.0° |
| C4 | C3 | C8 | H18 | 179.8° | 180.0° |
| C4 | C3 | C2 | H19 | 22.0° | 155.0° |
| C4 | C3 | C2 | H20 | 97.0° | 35.0° |
| O | C4 | C3 | C2 | 1.5° | 0.1° |
| C2 | C3 | C8 | H18 | 1.8° | 0.1° |
| C3 | C2 | H19 | H20 | 118.6° | 120.0° |
| C3 | C2 | C1 | H21 | 85.4° | 55.0° |
| N | C10 | C11 | H10 | 120.3° | 119.9° |
| N | C10 | C11 | H11 | 120.3° | 120.0° |
| N | C10 | C11 | C12 | 167.1° | 180.0° |
| N | C10 | C11 | H8 | 46.6° | 60.1° |
| N | C10 | C11 | H9 | 72.3° | 60.0° |
| N | C10 | H10 | H11 | 119.0° | 120.0° |
| C10 | N | C9 | H14 | 61.7° | 59.9° |
| C10 | N | C9 | H15 | 179.8° | 60.0° |
| C10 | C11 | C12 | H8 | 120.5° | 119.9° |
| C10 | C11 | C12 | H9 | 120.5° | 120.0° |
| C10 | C11 | C12 | N1 | 78.3° | 180.0° |
| C10 | C11 | C12 | H6 | 42.3° | 60.1° |
| C10 | C11 | C12 | H7 | 161.1° | 60.0° |
| C10 | C11 | H8 | H9 | 118.4° | 120.0° |
| C11 | C10 | H10 | H11 | 119.0° | 120.0° |
| C11 | C10 | N | H12 | 74.0° | 56.0° |
| C11 | C12 | N1 | H6 | 120.6° | 119.9° |
| C11 | C12 | N1 | H7 | 120.6° | 120.0° |
| C11 | C12 | N1 | C13 | 157.3° | 180.0° |
| C11 | C12 | N1 | H5 | 22.8° | 0.1° |
| C11 | C12 | H6 | H7 | 118.2° | 120.1° |
| C12 | C11 | H8 | H9 | 118.4° | 120.0° |
| C12 | C11 | C10 | H10 | 72.5° | 60.1° |
| C12 | C11 | C10 | H11 | 46.8° | 60.0° |
| C12 | N1 | C13 | H5 | 180.0° | 180.0° |
| C12 | N1 | C13 | O1 | 8.7° | 0.0° |
| C12 | N1 | C13 | N2 | 172.8° | 179.8° |
| N1 | C12 | H6 | H7 | 118.2° | 120.0° |
| N1 | C12 | C11 | H8 | 161.2° | 60.1° |
| N1 | C12 | C11 | H9 | 42.3° | 60.0° |
| N1 | C13 | O1 | N2 | 178.5° | 179.8° |
| N1 | C13 | N2 | C14 | 177.2° | 175.5° |
| N1 | C13 | N2 | H1 | 2.8° | 4.5° |
| C13 | N1 | C12 | H6 | 36.7° | 60.0° |
| C13 | N1 | C12 | H7 | 82.1° | 60.0° |
| O1 | C13 | N2 | C14 | 4.2° | 4.7° |
| O1 | C13 | N2 | H1 | 175.8° | 175.3° |
| O1 | C13 | N1 | H5 | 171.3° | 179.9° |
| C13 | N2 | C14 | H1 | 180.0° | 180.0° |
| C13 | N2 | C14 | C15 | 5.6° | 148.5° |
| C13 | N2 | C14 | C17 | 177.0° | 31.9° |
| N2 | C13 | N1 | H5 | 7.2° | 0.3° |
| N2 | C14 | C15 | C17 | 177.6° | 179.7° |
| N2 | C14 | C15 | S | 177.1° | 179.9° |
| N2 | C14 | C17 | C16 | 177.8° | 180.0° |
| N2 | C14 | C17 | H2 | 2.2° | 0.1° |
| N2 | C14 | C15 | H4 | 2.9° | 0.0° |
| C14 | C15 | S | H4 | 180.0° | 179.9° |
| C15 | C14 | C17 | C16 | 0.0° | 0.3° |
| C14 | C15 | S | C16 | 0.6° | 0.3° |
| C15 | C14 | N2 | H1 | 174.4° | 31.5° |
| C15 | C14 | C17 | H2 | 179.9° | 179.7° |
| C17 | C14 | C15 | S | 0.5° | 0.4° |
| C14 | C17 | C16 | H2 | 180.0° | 180.0° |
| C14 | C17 | C16 | S | 0.4° | 0.0° |
| C17 | C14 | N2 | H1 | 3.0° | 148.1° |
| C14 | C17 | C16 | H3 | 179.5° | 180.0° |
| C17 | C14 | C15 | H4 | 179.5° | 179.7° |
| C15 | S | C16 | C17 | 0.6° | 0.2° |
| C15 | S | C16 | H3 | 179.4° | 179.8° |
| C17 | C16 | S | H3 | 180.0° | 180.0° |
| S | C16 | C17 | H2 | 179.6° | 180.0° |
| C16 | S | C15 | H4 | 179.3° | 179.8° |
| H2 | C17 | C16 | H3 | 0.4° | 0.1° |
| H5 | N1 | C12 | H6 | 143.4° | 120.0° |
| H5 | N1 | C12 | H7 | 97.8° | 119.9° |
| H6 | C12 | C11 | H8 | 78.2° | 180.0° |
| H6 | C12 | C11 | H9 | 162.9° | 59.9° |
| H7 | C12 | C11 | H8 | 40.6° | 59.9° |
| H7 | C12 | C11 | H9 | 78.3° | 180.0° |
| H8 | C11 | C10 | H10 | 166.9° | 180.0° |
| H8 | C11 | C10 | H11 | 73.7° | 60.0° |
| H9 | C11 | C10 | H10 | 48.0° | 59.9° |
| H9 | C11 | C10 | H11 | 167.3° | 180.0° |
| H10 | C10 | N | H12 | 165.7° | 64.0° |
| H11 | C10 | N | H12 | 46.4° | 176.0° |
| H12 | N | C9 | H14 | 58.9° | 64.0° |
| H12 | N | C9 | H15 | 59.6° | 176.0° |
| H19 | C2 | C1 | H21 | 35.1° | 175.0° |
| H20 | C2 | C1 | H21 | 154.2° | 65.0° |
| H21 | C1 | C | H22 | 0.0° | 0.1° |
| H21 | C1 | C | H23 | 180.0° | 180.0° |
