2EB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| I | C14 | sing | 2.10Å | 2.13Å | |
| CL | C12 | sing | 1.74Å | 1.74Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | N | sing | 1.47Å | 1.47Å | |
| C11 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C | O | sing | 1.36Å | 1.36Å | |
| N | C3 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C6 | sing | 1.35Å | 1.35Å | |
| C6 | O1 | doub | 1.22Å | 1.23Å | |
| C6 | N2 | sing | 1.35Å | 1.38Å | |
| N2 | C7 | sing | 1.41Å | 1.42Å | |
| C7 | C8 | doub | 1.34Å | 1.37Å | Aromatic |
| C7 | C10 | sing | 1.39Å | 1.43Å | Aromatic |
| C8 | S | sing | 1.76Å | 1.70Å | Aromatic |
| C10 | C9 | doub | 1.33Å | 1.34Å | Aromatic |
| C9 | S | sing | 1.76Å | 1.70Å | Aromatic |
| O | H1 | sing | 0.97Å | 0.95Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| N | H6 | sing | 1.01Å | 1.00Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C10 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å | |
| C8 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| I | C14 | C | 121.2° | 120.0° |
| I | C14 | C13 | 119.1° | 120.0° |
| CL | C12 | C11 | 118.7° | 120.0° |
| CL | C12 | C13 | 119.2° | 119.9° |
| C1 | C2 | N | 115.8° | 109.5° |
| C2 | C1 | C11 | 120.5° | 120.0° |
| C2 | C1 | C | 120.5° | 120.1° |
| C1 | C2 | H4 | 107.8° | 109.5° |
| C1 | C2 | H5 | 107.8° | 109.5° |
| C2 | N | C3 | 113.5° | 111.1° |
| N | C2 | H4 | 107.9° | 109.4° |
| N | C2 | H5 | 107.9° | 109.5° |
| C2 | N | H6 | 108.5° | 110.9° |
| C1 | C11 | C12 | 120.2° | 120.1° |
| C11 | C1 | C | 118.9° | 119.9° |
| C1 | C11 | H3 | 119.9° | 120.0° |
| C11 | C12 | C13 | 122.1° | 120.1° |
| C12 | C11 | H3 | 119.9° | 119.9° |
| C1 | C | C14 | 119.9° | 119.9° |
| C1 | C | O | 119.9° | 120.0° |
| C12 | C13 | C14 | 119.1° | 120.0° |
| C12 | C13 | H2 | 120.5° | 120.0° |
| C | C14 | C13 | 119.7° | 120.0° |
| C14 | C | O | 120.2° | 120.1° |
| C14 | C13 | H2 | 120.5° | 120.0° |
| C | O | H1 | 109.5° | 114.0° |
| N | C3 | C4 | 112.6° | 109.5° |
| C3 | N | H6 | 108.4° | 111.0° |
| N | C3 | H8 | 108.7° | 109.4° |
| N | C3 | H9 | 108.7° | 109.5° |
| C3 | C4 | C5 | 115.8° | 109.5° |
| C4 | C3 | H8 | 108.7° | 109.5° |
| C4 | C3 | H9 | 108.7° | 109.5° |
| C3 | C4 | H10 | 107.9° | 109.5° |
| C3 | C4 | H11 | 107.9° | 109.5° |
| C4 | C5 | N1 | 112.6° | 109.4° |
| C5 | C4 | H10 | 107.9° | 109.5° |
| C5 | C4 | H11 | 107.9° | 109.4° |
| C4 | C5 | H12 | 108.7° | 109.5° |
| C4 | C5 | H13 | 108.7° | 109.4° |
| C5 | N1 | C6 | 122.2° | 120.0° |
| N1 | C5 | H12 | 108.7° | 109.5° |
| N1 | C5 | H13 | 108.7° | 109.5° |
| C5 | N1 | H14 | 118.9° | 120.1° |
| N1 | C6 | O1 | 122.5° | 120.0° |
| N1 | C6 | N2 | 115.4° | 120.0° |
| C6 | N1 | H14 | 118.8° | 120.0° |
| O1 | C6 | N2 | 122.1° | 120.0° |
| C6 | N2 | C7 | 126.9° | 120.0° |
| C6 | N2 | H15 | 116.6° | 120.0° |
| N2 | C7 | C8 | 130.2° | 122.7° |
| N2 | C7 | C10 | 118.7° | 122.6° |
| C7 | N2 | H15 | 116.5° | 120.0° |
| C8 | C7 | C10 | 111.0° | 114.7° |
| C7 | C8 | S | 111.2° | 109.6° |
| C7 | C8 | H18 | 124.4° | 125.2° |
| C7 | C10 | C9 | 113.9° | 114.9° |
| C7 | C10 | H16 | 123.1° | 122.5° |
| C8 | S | C9 | 93.0° | 91.1° |
| S | C8 | H18 | 124.4° | 125.2° |
| C10 | C9 | S | 110.9° | 109.7° |
| C9 | C10 | H16 | 123.1° | 122.6° |
| C10 | C9 | H17 | 124.5° | 125.1° |
| S | C9 | H17 | 124.6° | 125.2° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H8 | C3 | H9 | 109.5° | 109.5° |
| H10 | C4 | H11 | 109.5° | 109.5° |
| H12 | C5 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| I | C14 | C | C1 | 176.5° | 180.0° |
| I | C14 | C13 | C12 | 176.2° | 180.0° |
| I | C14 | C | C13 | 178.0° | 179.7° |
| I | C14 | C | O | 4.4° | 0.0° |
| I | C14 | C13 | H2 | 3.8° | 0.0° |
| CL | C12 | C11 | C1 | 178.2° | 179.7° |
| CL | C12 | C11 | C13 | 178.3° | 180.0° |
| CL | C12 | C13 | C14 | 177.1° | 180.0° |
| CL | C12 | C13 | H2 | 2.9° | 0.0° |
| CL | C12 | C11 | H3 | 1.8° | 0.0° |
| C1 | C2 | N | H4 | 120.9° | 120.0° |
| C1 | C2 | N | H5 | 120.9° | 120.0° |
| C2 | C1 | C11 | C | 178.9° | 179.7° |
| C2 | C1 | C11 | C12 | 179.2° | 180.0° |
| C2 | C1 | C | C14 | 178.5° | 179.7° |
| C2 | C1 | C | O | 2.3° | 0.3° |
| C1 | C2 | N | C3 | 84.7° | 180.0° |
| C2 | C1 | C11 | H3 | 0.8° | 0.3° |
| C1 | C2 | H4 | H5 | 117.1° | 120.0° |
| C1 | C2 | N | H6 | 154.7° | 56.0° |
| N | C2 | C1 | C11 | 92.0° | 100.0° |
| N | C2 | C1 | C | 89.1° | 80.3° |
| C2 | N | C3 | H6 | 120.6° | 123.9° |
| C2 | N | C3 | C4 | 175.6° | 180.0° |
| N | C2 | H4 | H5 | 117.2° | 120.0° |
| C2 | N | C3 | H8 | 55.2° | 60.0° |
| C2 | N | C3 | H9 | 63.9° | 60.0° |
| C1 | C11 | C12 | H3 | 180.0° | 179.7° |
| C1 | C11 | C12 | C13 | 0.0° | 0.3° |
| C11 | C1 | C | C14 | 0.5° | 0.0° |
| C11 | C1 | C | O | 178.7° | 180.0° |
| C11 | C1 | C2 | H4 | 28.9° | 20.0° |
| C11 | C1 | C2 | H5 | 147.0° | 140.0° |
| C12 | C11 | C1 | C | 0.3° | 0.3° |
| C11 | C12 | C13 | C14 | 1.1° | 0.0° |
| C11 | C12 | C13 | H2 | 178.9° | 180.0° |
| C1 | C | C14 | O | 179.2° | 180.0° |
| C1 | C | C14 | C13 | 1.6° | 0.3° |
| C1 | C | O | H1 | 180.0° | 90.0° |
| C | C1 | C11 | H3 | 179.7° | 180.0° |
| C | C1 | C2 | H4 | 150.0° | 159.7° |
| C | C1 | C2 | H5 | 31.9° | 39.7° |
| C12 | C13 | C14 | C | 1.9° | 0.3° |
| C12 | C13 | C14 | H2 | 180.0° | 180.0° |
| C13 | C12 | C11 | H3 | 180.0° | 180.0° |
| C14 | C | O | H1 | 0.8° | 90.0° |
| C | C14 | C13 | H2 | 178.1° | 179.7° |
| C13 | C14 | C | O | 177.6° | 179.7° |
| N | C3 | C4 | H8 | 120.4° | 120.0° |
| N | C3 | C4 | H9 | 120.5° | 120.0° |
| N | C3 | C4 | C5 | 157.0° | 180.0° |
| C3 | N | C2 | H4 | 36.2° | 60.0° |
| C3 | N | C2 | H5 | 154.4° | 60.0° |
| N | C3 | H8 | H9 | 118.6° | 119.9° |
| N | C3 | C4 | H10 | 82.1° | 60.0° |
| N | C3 | C4 | H11 | 36.1° | 60.0° |
| C3 | C4 | C5 | H10 | 120.9° | 120.0° |
| C3 | C4 | C5 | H11 | 121.0° | 120.0° |
| C3 | C4 | C5 | N1 | 100.1° | 180.0° |
| C4 | C3 | N | H6 | 63.8° | 56.1° |
| C4 | C3 | H8 | H9 | 118.6° | 120.0° |
| C3 | C4 | H10 | H11 | 117.1° | 120.0° |
| C3 | C4 | C5 | H12 | 20.4° | 60.0° |
| C3 | C4 | C5 | H13 | 139.4° | 60.0° |
| C4 | C5 | N1 | H12 | 120.5° | 120.0° |
| C4 | C5 | N1 | H13 | 120.5° | 119.9° |
| C4 | C5 | N1 | C6 | 171.2° | 179.9° |
| C5 | C4 | C3 | H8 | 36.5° | 60.0° |
| C5 | C4 | C3 | H9 | 82.6° | 60.0° |
| C5 | C4 | H10 | H11 | 117.1° | 120.0° |
| C4 | C5 | H12 | H13 | 118.6° | 120.0° |
| C4 | C5 | N1 | H14 | 8.8° | 0.0° |
| C5 | N1 | C6 | H14 | 180.0° | 180.0° |
| C5 | N1 | C6 | O1 | 9.5° | 0.0° |
| C5 | N1 | C6 | N2 | 171.0° | 180.0° |
| N1 | C5 | C4 | H10 | 139.0° | 60.0° |
| N1 | C5 | C4 | H11 | 20.9° | 60.0° |
| N1 | C5 | H12 | H13 | 118.6° | 120.0° |
| N1 | C6 | O1 | N2 | 179.4° | 180.0° |
| N1 | C6 | N2 | C7 | 179.1° | 175.2° |
| C6 | N1 | C5 | H12 | 50.7° | 60.0° |
| C6 | N1 | C5 | H13 | 68.3° | 60.0° |
| N1 | C6 | N2 | H15 | 0.9° | 4.8° |
| O1 | C6 | N2 | C7 | 1.4° | 4.7° |
| O1 | C6 | N1 | H14 | 170.5° | 180.0° |
| O1 | C6 | N2 | H15 | 178.6° | 175.3° |
| C6 | N2 | C7 | H15 | 180.0° | 180.0° |
| C6 | N2 | C7 | C8 | 3.0° | 148.4° |
| C6 | N2 | C7 | C10 | 175.5° | 31.9° |
| N2 | C6 | N1 | H14 | 9.0° | 0.1° |
| N2 | C7 | C8 | C10 | 178.6° | 179.7° |
| N2 | C7 | C8 | S | 178.5° | 179.9° |
| N2 | C7 | C10 | C9 | 178.9° | 180.0° |
| N2 | C7 | C10 | H16 | 1.1° | 0.1° |
| N2 | C7 | C8 | H18 | 1.6° | 0.0° |
| C7 | C8 | S | H18 | 180.0° | 179.9° |
| C8 | C7 | C10 | C9 | 0.1° | 0.3° |
| C7 | C8 | S | C9 | 0.3° | 0.3° |
| C8 | C7 | N2 | H15 | 177.0° | 31.6° |
| C8 | C7 | C10 | H16 | 179.9° | 179.8° |
| C10 | C7 | C8 | S | 0.2° | 0.4° |
| C7 | C10 | C9 | H16 | 180.0° | 179.9° |
| C7 | C10 | C9 | S | 0.3° | 0.0° |
| C10 | C7 | N2 | H15 | 4.4° | 148.1° |
| C7 | C10 | C9 | H17 | 179.7° | 180.0° |
| C10 | C7 | C8 | H18 | 179.8° | 179.7° |
| C8 | S | C9 | C10 | 0.3° | 0.1° |
| C8 | S | C9 | H17 | 179.7° | 179.8° |
| C10 | C9 | S | H17 | 180.0° | 180.0° |
| S | C9 | C10 | H16 | 179.7° | 179.9° |
| C9 | S | C8 | H18 | 179.7° | 179.8° |
| H4 | C2 | N | H6 | 84.4° | 176.0° |
| H5 | C2 | N | H6 | 33.8° | 64.0° |
| H6 | N | C3 | H8 | 175.8° | 176.1° |
| H6 | N | C3 | H9 | 56.7° | 64.0° |
| H8 | C3 | C4 | H10 | 157.5° | 180.0° |
| H8 | C3 | C4 | H11 | 84.4° | 60.0° |
| H9 | C3 | C4 | H10 | 38.4° | 60.0° |
| H9 | C3 | C4 | H11 | 156.5° | NaN° |
| H10 | C4 | C5 | H12 | 100.6° | NaN° |
| H10 | C4 | C5 | H13 | 18.5° | 59.9° |
| H11 | C4 | C5 | H12 | 141.3° | 60.0° |
| H11 | C4 | C5 | H13 | 99.6° | 180.0° |
| H12 | C5 | N1 | H14 | 129.3° | 120.0° |
| H13 | C5 | N1 | H14 | 111.7° | 119.9° |
| H16 | C10 | C9 | H17 | 0.3° | 0.1° |
