2EF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C11 | sing | 1.76Å | 1.70Å | Aromatic |
| S | C10 | sing | 1.76Å | 1.70Å | Aromatic |
| C11 | C12 | doub | 1.33Å | 1.33Å | Aromatic |
| C10 | C9 | doub | 1.34Å | 1.36Å | Aromatic |
| C12 | C9 | sing | 1.39Å | 1.43Å | Aromatic |
| C9 | N2 | sing | 1.41Å | 1.43Å | |
| N2 | C8 | sing | 1.35Å | 1.39Å | |
| O1 | C8 | doub | 1.22Å | 1.23Å | |
| C8 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C7 | sing | 1.46Å | 1.46Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | N | sing | 1.47Å | 1.47Å | |
| N | C4 | sing | 1.47Å | 1.47Å | |
| O | C2 | sing | 1.36Å | 1.38Å | |
| O | C1 | sing | 1.43Å | 1.43Å | |
| C2 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| I | C16 | sing | 2.09Å | 2.11Å | |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C3 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C1 | sing | 1.53Å | 1.48Å | |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | CL | sing | 1.74Å | 1.74Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 1.01Å | 1.00Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| C11 | H21 | sing | 1.08Å | 1.08Å | |
| C10 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | S | C10 | 93.2° | 91.1° |
| S | C11 | C12 | 110.4° | 109.7° |
| S | C11 | H21 | 124.8° | 125.2° |
| S | C10 | C9 | 110.9° | 109.6° |
| S | C10 | H22 | 124.5° | 125.2° |
| C11 | C12 | C9 | 114.3° | 115.0° |
| C11 | C12 | H20 | 122.8° | 122.5° |
| C12 | C11 | H21 | 124.8° | 125.1° |
| C10 | C9 | C12 | 111.1° | 114.7° |
| C10 | C9 | N2 | 130.5° | 122.6° |
| C9 | C10 | H22 | 124.6° | 125.2° |
| C12 | C9 | N2 | 118.4° | 122.7° |
| C9 | C12 | H20 | 122.8° | 122.5° |
| C9 | N2 | C8 | 127.7° | 120.0° |
| C9 | N2 | H19 | 116.2° | 120.1° |
| N2 | C8 | O1 | 122.1° | 120.0° |
| N2 | C8 | N1 | 115.4° | 120.0° |
| C8 | N2 | H19 | 116.1° | 119.9° |
| O1 | C8 | N1 | 122.5° | 120.0° |
| C8 | N1 | C7 | 122.1° | 120.0° |
| C8 | N1 | H18 | 118.9° | 120.0° |
| N1 | C7 | C6 | 112.7° | 109.5° |
| N1 | C7 | H16 | 108.6° | 109.5° |
| N1 | C7 | H17 | 108.6° | 109.5° |
| C7 | N1 | H18 | 118.9° | 119.9° |
| C7 | C6 | C5 | 114.9° | 109.5° |
| C7 | C6 | H14 | 108.1° | 109.5° |
| C7 | C6 | H15 | 108.1° | 109.4° |
| C6 | C7 | H16 | 108.7° | 109.5° |
| C6 | C7 | H17 | 108.7° | 109.4° |
| C6 | C5 | N | 113.1° | 109.5° |
| C6 | C5 | H12 | 108.5° | 109.5° |
| C6 | C5 | H13 | 108.5° | 109.5° |
| C5 | C6 | H14 | 108.1° | 109.4° |
| C5 | C6 | H15 | 108.1° | 109.4° |
| C5 | N | C4 | 113.3° | 111.0° |
| C5 | N | H10 | 108.5° | 111.0° |
| N | C5 | H12 | 108.5° | 109.5° |
| N | C5 | H13 | 108.6° | 109.5° |
| N | C4 | C3 | 114.5° | 109.4° |
| N | C4 | H8 | 108.2° | 109.4° |
| N | C4 | H9 | 108.2° | 109.4° |
| C4 | N | H10 | 108.5° | 111.0° |
| C2 | O | C1 | 115.5° | 117.0° |
| O | C2 | C16 | 120.5° | 120.0° |
| O | C2 | C3 | 118.9° | 120.0° |
| O | C1 | C | 107.7° | 109.4° |
| O | C1 | H1 | 109.9° | 109.5° |
| O | C1 | H2 | 109.9° | 109.5° |
| C16 | C2 | C3 | 120.4° | 120.0° |
| C2 | C16 | I | 121.2° | 120.0° |
| C2 | C16 | C15 | 120.4° | 119.9° |
| C2 | C3 | C4 | 120.7° | 120.0° |
| C2 | C3 | C13 | 118.4° | 119.9° |
| I | C16 | C15 | 118.4° | 120.1° |
| C16 | C15 | C14 | 118.7° | 120.0° |
| C16 | C15 | H6 | 120.7° | 120.0° |
| C4 | C3 | C13 | 120.9° | 120.0° |
| C3 | C4 | H8 | 108.2° | 109.5° |
| C3 | C4 | H9 | 108.2° | 109.5° |
| C3 | C13 | C14 | 120.3° | 120.1° |
| C3 | C13 | H7 | 119.8° | 119.9° |
| C15 | C14 | C13 | 121.9° | 120.1° |
| C15 | C14 | CL | 118.9° | 119.9° |
| C14 | C15 | H6 | 120.6° | 120.0° |
| C | C1 | H1 | 109.9° | 109.5° |
| C | C1 | H2 | 109.9° | 109.4° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H4 | 109.5° | 109.4° |
| C1 | C | H5 | 109.5° | 109.4° |
| C13 | C14 | CL | 119.2° | 120.0° |
| C14 | C13 | H7 | 119.9° | 119.9° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C | H4 | 109.5° | 109.5° |
| H3 | C | H5 | 109.5° | 109.5° |
| H4 | C | H5 | 109.4° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H12 | C5 | H13 | 109.5° | 109.4° |
| H14 | C6 | H15 | 109.5° | 109.5° |
| H16 | C7 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C11 | C12 | H21 | 180.0° | 180.0° |
| C11 | S | C10 | C9 | 0.2° | 0.3° |
| S | C11 | C12 | C9 | 0.2° | 0.0° |
| S | C11 | C12 | H20 | 179.8° | 180.0° |
| C11 | S | C10 | H22 | 179.9° | 180.0° |
| C10 | S | C11 | C12 | 0.2° | 0.2° |
| S | C10 | C9 | H22 | 180.0° | 179.7° |
| S | C10 | C9 | C12 | 0.1° | 0.4° |
| S | C10 | C9 | N2 | 178.7° | 179.9° |
| C10 | S | C11 | H21 | 179.8° | 179.8° |
| C11 | C12 | C9 | C10 | 0.1° | 0.2° |
| C11 | C12 | C9 | H20 | 180.0° | 180.0° |
| C11 | C12 | C9 | N2 | 179.1° | 179.9° |
| C10 | C9 | C12 | N2 | 179.0° | 179.7° |
| C10 | C9 | N2 | C8 | 3.6° | 154.6° |
| C10 | C9 | N2 | H19 | 176.4° | 25.5° |
| C10 | C9 | C12 | H20 | 179.9° | 179.8° |
| C12 | C9 | N2 | C8 | 175.1° | 25.1° |
| C12 | C9 | N2 | H19 | 4.9° | 154.8° |
| C9 | C12 | C11 | H21 | 179.8° | 180.0° |
| C12 | C9 | C10 | H22 | 179.9° | 179.9° |
| C9 | N2 | C8 | H19 | 180.0° | 179.9° |
| C9 | N2 | C8 | O1 | 2.4° | 5.5° |
| C9 | N2 | C8 | N1 | 178.2° | 174.6° |
| N2 | C9 | C12 | H20 | 0.9° | 0.0° |
| N2 | C9 | C10 | H22 | 1.2° | 0.2° |
| N2 | C8 | O1 | N1 | 179.3° | 179.9° |
| N2 | C8 | N1 | C7 | 158.3° | 180.0° |
| N2 | C8 | N1 | H18 | 21.7° | 0.1° |
| O1 | C8 | N1 | C7 | 22.4° | 0.1° |
| O1 | C8 | N1 | H18 | 157.6° | 180.0° |
| O1 | C8 | N2 | H19 | 177.6° | 174.6° |
| C8 | N1 | C7 | H18 | 180.0° | 179.9° |
| C8 | N1 | C7 | C6 | 178.1° | 180.0° |
| C8 | N1 | C7 | H16 | 57.6° | 60.0° |
| C8 | N1 | C7 | H17 | 61.5° | 60.1° |
| N1 | C8 | N2 | H19 | 1.8° | 5.3° |
| N1 | C7 | C6 | H16 | 120.5° | 120.1° |
| N1 | C7 | C6 | H17 | 120.5° | 120.0° |
| N1 | C7 | C6 | C5 | 129.3° | 180.0° |
| N1 | C7 | C6 | H14 | 8.5° | 60.0° |
| N1 | C7 | C6 | H15 | 109.9° | 60.1° |
| N1 | C7 | H16 | H17 | 118.5° | 120.0° |
| C7 | C6 | C5 | H14 | 120.8° | 120.0° |
| C7 | C6 | C5 | H15 | 120.8° | 120.0° |
| C7 | C6 | C5 | N | 140.6° | 180.0° |
| C7 | C6 | C5 | H12 | 98.9° | 59.9° |
| C7 | C6 | C5 | H13 | 20.0° | 60.0° |
| C7 | C6 | H14 | H15 | 117.5° | 120.0° |
| C6 | C7 | H16 | H17 | 118.5° | 119.9° |
| C6 | C7 | N1 | H18 | 1.9° | 0.1° |
| C6 | C5 | N | H12 | 120.5° | 120.0° |
| C6 | C5 | N | H13 | 120.5° | 120.0° |
| C6 | C5 | N | C4 | 156.1° | 180.0° |
| C6 | C5 | N | H10 | 35.5° | 56.0° |
| C6 | C5 | H12 | H13 | 118.3° | 120.0° |
| C5 | C6 | H14 | H15 | 117.6° | 120.0° |
| C5 | C6 | C7 | H16 | 110.2° | 59.9° |
| C5 | C6 | C7 | H17 | 8.8° | 60.0° |
| C5 | N | C4 | H10 | 120.6° | 123.9° |
| C5 | N | C4 | C3 | 106.7° | 180.0° |
| C5 | N | C4 | H8 | 132.6° | 60.0° |
| C5 | N | C4 | H9 | 14.1° | 60.0° |
| N | C5 | H12 | H13 | 118.4° | 120.0° |
| N | C5 | C6 | H14 | 19.8° | 60.0° |
| N | C5 | C6 | H15 | 98.7° | 60.0° |
| N | C4 | C3 | C2 | 94.3° | 80.0° |
| N | C4 | C3 | H8 | 120.7° | 120.0° |
| N | C4 | C3 | H9 | 120.7° | 120.0° |
| N | C4 | C3 | C13 | 87.5° | 100.0° |
| N | C4 | H8 | H9 | 117.7° | 120.0° |
| C4 | N | C5 | H12 | 83.4° | 60.0° |
| C4 | N | C5 | H13 | 35.5° | 60.0° |
| O | C2 | C16 | C3 | 176.1° | 180.0° |
| O | C2 | C16 | I | 9.5° | 0.0° |
| O | C2 | C16 | C15 | 173.2° | 179.7° |
| O | C2 | C3 | C4 | 8.2° | 0.1° |
| O | C2 | C3 | C13 | 173.5° | 180.0° |
| C2 | O | C1 | C | 179.4° | 180.0° |
| C2 | O | C1 | H1 | 59.7° | 60.0° |
| C2 | O | C1 | H2 | 60.9° | 60.1° |
| C1 | O | C2 | C16 | 81.5° | 90.0° |
| C1 | O | C2 | C3 | 102.4° | 90.0° |
| O | C1 | C | H1 | 119.7° | 120.0° |
| O | C1 | C | H2 | 119.7° | 119.9° |
| O | C1 | H1 | H2 | 120.8° | 120.1° |
| O | C1 | C | H3 | 180.0° | 59.9° |
| O | C1 | C | H4 | 60.0° | 60.1° |
| O | C1 | C | H5 | 60.0° | 180.0° |
| C2 | C16 | I | C15 | 177.4° | 179.7° |
| C16 | C2 | C3 | C4 | 175.7° | 180.0° |
| C16 | C2 | C3 | C13 | 2.6° | 0.0° |
| C2 | C16 | C15 | C14 | 1.1° | 0.2° |
| C2 | C16 | C15 | H6 | 178.9° | 179.8° |
| C3 | C2 | C16 | I | 174.5° | 180.0° |
| C3 | C2 | C16 | C15 | 2.9° | 0.3° |
| C2 | C3 | C4 | C13 | 178.2° | 180.0° |
| C2 | C3 | C13 | C14 | 0.6° | 0.2° |
| C2 | C3 | C13 | H7 | 179.4° | 179.9° |
| C2 | C3 | C4 | H8 | 145.0° | 160.0° |
| C2 | C3 | C4 | H9 | 26.5° | 40.0° |
| I | C16 | C15 | C14 | 176.3° | 180.0° |
| I | C16 | C15 | H6 | 3.7° | 0.0° |
| C16 | C15 | C14 | H6 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 1.0° | 0.0° |
| C16 | C15 | C14 | CL | 177.3° | 180.0° |
| C4 | C3 | C13 | C14 | 177.7° | 179.8° |
| C4 | C3 | C13 | H7 | 2.3° | 0.1° |
| C3 | C4 | H8 | H9 | 117.7° | 120.1° |
| C3 | C4 | N | H10 | 13.9° | 56.1° |
| C3 | C13 | C14 | C15 | 1.3° | 0.3° |
| C3 | C13 | C14 | H7 | 180.0° | 179.7° |
| C3 | C13 | C14 | CL | 177.1° | 179.8° |
| C13 | C3 | C4 | H8 | 33.2° | 20.0° |
| C13 | C3 | C4 | H9 | 151.7° | 140.0° |
| C15 | C14 | C13 | CL | 178.3° | 180.0° |
| C15 | C14 | C13 | H7 | 178.8° | 180.0° |
| C | C1 | H1 | H2 | 120.8° | 120.0° |
| C1 | C | H3 | H4 | 120.0° | 119.9° |
| C1 | C | H3 | H5 | 120.0° | 120.0° |
| C1 | C | H4 | H5 | 120.0° | 119.9° |
| C13 | C14 | C15 | H6 | 179.0° | 180.0° |
| CL | C14 | C15 | H6 | 2.7° | 0.0° |
| CL | C14 | C13 | H7 | 2.9° | 0.1° |
| H1 | C1 | C | H3 | 60.3° | 180.0° |
| H1 | C1 | C | H4 | 179.7° | 60.0° |
| H1 | C1 | C | H5 | 59.7° | 60.0° |
| H2 | C1 | C | H3 | 60.3° | 60.0° |
| H2 | C1 | C | H4 | 59.7° | 180.0° |
| H2 | C1 | C | H5 | 179.7° | 60.1° |
| H3 | C | H4 | H5 | 120.0° | 120.1° |
| H8 | C4 | N | H10 | 106.8° | 64.0° |
| H9 | C4 | N | H10 | 134.6° | 176.1° |
| H10 | N | C5 | H12 | 156.0° | 64.0° |
| H10 | N | C5 | H13 | 85.0° | 176.1° |
| H12 | C5 | C6 | H14 | 140.3° | 180.0° |
| H12 | C5 | C6 | H15 | 21.9° | 60.0° |
| H13 | C5 | C6 | H14 | 100.8° | 60.0° |
| H13 | C5 | C6 | H15 | 140.8° | 180.0° |
| H14 | C6 | C7 | H16 | 129.0° | 179.9° |
| H14 | C6 | C7 | H17 | 111.9° | 60.0° |
| H15 | C6 | C7 | H16 | 10.6° | 60.0° |
| H15 | C6 | C7 | H17 | 129.6° | 180.0° |
| H16 | C7 | N1 | H18 | 122.4° | 120.0° |
| H17 | C7 | N1 | H18 | 118.6° | 120.0° |
| H20 | C12 | C11 | H21 | 0.2° | 0.0° |
