EM5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C6 | sing | 1.74Å | 1.71Å | |
| O4 | S1 | doub | 1.42Å | 1.45Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | C20 | sing | 1.53Å | 1.51Å | |
| C6 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C2 | sing | 1.39Å | 1.42Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C24 | sing | 1.53Å | 1.50Å | |
| C24 | C23 | sing | 1.53Å | 1.48Å | |
| S1 | O3 | doub | 1.42Å | 1.44Å | |
| S1 | C2 | sing | 1.76Å | 1.76Å | |
| S1 | N5 | sing | 1.66Å | 1.59Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | C23 | sing | 1.53Å | 1.51Å | |
| C19 | N18 | sing | 1.47Å | 1.47Å | |
| C2 | C10 | doub | 1.38Å | 1.36Å | Aromatic |
| C8 | N18 | sing | 1.39Å | 1.39Å | |
| C8 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C12 | sing | 1.47Å | 1.46Å | |
| C12 | N14 | sing | 1.35Å | 1.27Å | |
| C12 | O13 | doub | 1.22Å | 1.29Å | |
| N14 | C15 | sing | 1.47Å | 1.44Å | |
| C15 | C16 | sing | 1.53Å | 1.44Å | |
| C16 | O17 | sing | 1.43Å | 1.39Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| N5 | H3 | sing | 0.97Å | 1.00Å | |
| N5 | H4 | sing | 0.97Å | 1.00Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| N14 | H9 | sing | 0.97Å | 1.00Å | |
| O17 | H10 | sing | 0.97Å | 0.95Å | |
| N18 | H11 | sing | 0.97Å | 1.00Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C6 | C7 | 117.6° | 119.8° |
| CL1 | C6 | C2 | 121.1° | 119.8° |
| O4 | S1 | O3 | 117.1° | 123.1° |
| O4 | S1 | C2 | 107.3° | 106.4° |
| O4 | S1 | N5 | 110.0° | 106.4° |
| C22 | C21 | C20 | 111.7° | 109.5° |
| C21 | C22 | C24 | 111.5° | 109.5° |
| C21 | C22 | H17 | 109.0° | 109.5° |
| C21 | C22 | H18 | 109.0° | 109.5° |
| C22 | C21 | H19 | 108.9° | 109.5° |
| C22 | C21 | H20 | 108.9° | 109.5° |
| C21 | C20 | C19 | 108.7° | 109.4° |
| C20 | C21 | H19 | 108.9° | 109.5° |
| C20 | C21 | H20 | 108.9° | 109.5° |
| C21 | C20 | H21 | 109.7° | 109.4° |
| C21 | C20 | H22 | 109.7° | 109.5° |
| C7 | C6 | C2 | 121.1° | 120.4° |
| C6 | C7 | C8 | 119.0° | 120.0° |
| C6 | C7 | H1 | 120.5° | 120.0° |
| C6 | C2 | S1 | 121.7° | 119.9° |
| C6 | C2 | C10 | 117.3° | 120.4° |
| C7 | C8 | N18 | 120.3° | 120.2° |
| C7 | C8 | C9 | 120.4° | 119.7° |
| C8 | C7 | H1 | 120.5° | 119.9° |
| C22 | C24 | C23 | 110.4° | 109.5° |
| C22 | C24 | H15 | 109.2° | 109.5° |
| C22 | C24 | H16 | 109.2° | 109.5° |
| C24 | C22 | H17 | 109.0° | 109.5° |
| C24 | C22 | H18 | 109.0° | 109.5° |
| C24 | C23 | C19 | 113.6° | 109.4° |
| C24 | C23 | H13 | 108.4° | 109.5° |
| C24 | C23 | H14 | 108.5° | 109.5° |
| C23 | C24 | H15 | 109.2° | 109.5° |
| C23 | C24 | H16 | 109.2° | 109.5° |
| O3 | S1 | C2 | 104.3° | 106.4° |
| O3 | S1 | N5 | 109.6° | 106.4° |
| C2 | S1 | N5 | 107.9° | 107.2° |
| S1 | C2 | C10 | 120.7° | 119.8° |
| S1 | N5 | H3 | 109.5° | 120.0° |
| S1 | N5 | H4 | 109.4° | 120.0° |
| C20 | C19 | C23 | 109.6° | 109.5° |
| C20 | C19 | N18 | 110.2° | 109.5° |
| C20 | C19 | H12 | 109.3° | 109.5° |
| C19 | C20 | H21 | 109.7° | 109.5° |
| C19 | C20 | H22 | 109.7° | 109.5° |
| C23 | C19 | N18 | 108.3° | 109.4° |
| C23 | C19 | H12 | 109.5° | 109.5° |
| C19 | C23 | H13 | 108.4° | 109.4° |
| C19 | C23 | H14 | 108.4° | 109.5° |
| C19 | N18 | C8 | 122.4° | 120.0° |
| C19 | N18 | H11 | 106.2° | 120.0° |
| N18 | C19 | H12 | 110.1° | 109.5° |
| C2 | C10 | C9 | 124.1° | 119.9° |
| C2 | C10 | H2 | 117.9° | 120.1° |
| N18 | C8 | C9 | 118.9° | 120.2° |
| C8 | N18 | H11 | 106.1° | 120.0° |
| C8 | C9 | C10 | 117.8° | 119.6° |
| C8 | C9 | C12 | 120.4° | 120.2° |
| C10 | C9 | C12 | 121.7° | 120.2° |
| C9 | C10 | H2 | 118.0° | 120.0° |
| C9 | C12 | N14 | 120.7° | 120.0° |
| C9 | C12 | O13 | 120.9° | 120.0° |
| N14 | C12 | O13 | 118.4° | 120.0° |
| C12 | N14 | C15 | 121.9° | 120.0° |
| C12 | N14 | H9 | 119.1° | 120.0° |
| N14 | C15 | C16 | 113.4° | 109.5° |
| N14 | C15 | H5 | 108.5° | 109.4° |
| N14 | C15 | H6 | 108.5° | 109.5° |
| C15 | N14 | H9 | 119.1° | 120.0° |
| C15 | C16 | O17 | 106.1° | 109.5° |
| C16 | C15 | H5 | 108.5° | 109.5° |
| C16 | C15 | H6 | 108.5° | 109.5° |
| C15 | C16 | H7 | 110.3° | 109.4° |
| C15 | C16 | H8 | 110.3° | 109.5° |
| O17 | C16 | H7 | 110.3° | 109.5° |
| O17 | C16 | H8 | 110.3° | 109.5° |
| C16 | O17 | H10 | 109.5° | 114.0° |
| H3 | N5 | H4 | 109.5° | 119.9° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H7 | C16 | H8 | 109.4° | 109.5° |
| H13 | C23 | H14 | 109.5° | 109.5° |
| H15 | C24 | H16 | 109.5° | 109.5° |
| H17 | C22 | H18 | 109.5° | 109.4° |
| H19 | C21 | H20 | 109.5° | 109.5° |
| H21 | C20 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C6 | C7 | C2 | 175.9° | 179.8° |
| CL1 | C6 | C7 | C8 | 178.2° | 179.7° |
| CL1 | C6 | C2 | S1 | 6.4° | 0.3° |
| CL1 | C6 | C2 | C10 | 179.2° | 179.7° |
| CL1 | C6 | C7 | H1 | 1.8° | 0.2° |
| O4 | S1 | C2 | C6 | 61.5° | 48.5° |
| O4 | S1 | O3 | C2 | 118.4° | 122.9° |
| O4 | S1 | O3 | N5 | 126.2° | 123.0° |
| O4 | S1 | C2 | N5 | 118.5° | 113.5° |
| O4 | S1 | C2 | C10 | 124.3° | 131.5° |
| O4 | S1 | N5 | H3 | 180.0° | 113.5° |
| O4 | S1 | N5 | H4 | 60.0° | 66.5° |
| C22 | C21 | C20 | H19 | 120.4° | 120.0° |
| C22 | C21 | C20 | H20 | 120.3° | 120.0° |
| C21 | C22 | C24 | H17 | 120.3° | 120.0° |
| C21 | C22 | C24 | H18 | 120.3° | 120.0° |
| C21 | C22 | C24 | C23 | 52.7° | 60.0° |
| C22 | C21 | C20 | C19 | 57.8° | 60.0° |
| C21 | C22 | C24 | H15 | 172.9° | 60.0° |
| C21 | C22 | C24 | H16 | 67.4° | 180.0° |
| C21 | C22 | H17 | H18 | 119.1° | 120.0° |
| C22 | C21 | H19 | H20 | 119.0° | 120.0° |
| C22 | C21 | C20 | H21 | 177.6° | 60.0° |
| C22 | C21 | C20 | H22 | 62.1° | 180.0° |
| C20 | C21 | C22 | C24 | 55.9° | 60.0° |
| C21 | C20 | C19 | H21 | 119.9° | 119.9° |
| C21 | C20 | C19 | H22 | 119.9° | 120.0° |
| C21 | C20 | C19 | C23 | 57.7° | 60.0° |
| C21 | C20 | C19 | N18 | 176.7° | 180.0° |
| C21 | C20 | C19 | H12 | 62.2° | 60.0° |
| C20 | C21 | C22 | H17 | 64.4° | 180.0° |
| C20 | C21 | C22 | H18 | 176.2° | 60.0° |
| C20 | C21 | H19 | H20 | 118.9° | 120.0° |
| C21 | C20 | H21 | H22 | 120.4° | 120.0° |
| C6 | C7 | C8 | H1 | 180.0° | 179.9° |
| C7 | C6 | C2 | S1 | 177.8° | 180.0° |
| C7 | C6 | C2 | C10 | 3.4° | 0.1° |
| C6 | C7 | C8 | N18 | 178.6° | 180.0° |
| C6 | C7 | C8 | C9 | 5.5° | 0.0° |
| C2 | C6 | C7 | C8 | 5.9° | 0.1° |
| C6 | C2 | S1 | O3 | 63.4° | 178.6° |
| C6 | C2 | S1 | C10 | 174.2° | 180.0° |
| C6 | C2 | S1 | N5 | 180.0° | 65.0° |
| C6 | C2 | C10 | C9 | 0.6° | 0.1° |
| C2 | C6 | C7 | H1 | 174.1° | 180.0° |
| C6 | C2 | C10 | H2 | 179.4° | 180.0° |
| C7 | C8 | N18 | C19 | 0.2° | 5.6° |
| C7 | C8 | N18 | C9 | 173.2° | 179.9° |
| C7 | C8 | C9 | C10 | 2.7° | 0.0° |
| C7 | C8 | C9 | C12 | 179.6° | 179.9° |
| C7 | C8 | N18 | H11 | 121.6° | 174.4° |
| C22 | C24 | C23 | H15 | 120.1° | 120.0° |
| C22 | C24 | C23 | H16 | 120.1° | 120.0° |
| C22 | C24 | C23 | C19 | 55.2° | 60.0° |
| C22 | C24 | C23 | H13 | 65.4° | 179.9° |
| C22 | C24 | C23 | H14 | 175.8° | 60.0° |
| C22 | C24 | H15 | H16 | 119.5° | 120.0° |
| C24 | C22 | H17 | H18 | 119.1° | 120.0° |
| C24 | C22 | C21 | H19 | 64.4° | 60.0° |
| C24 | C22 | C21 | H20 | 176.2° | 180.0° |
| C24 | C23 | C19 | C20 | 58.1° | 60.0° |
| C24 | C23 | C19 | H13 | 120.6° | 120.0° |
| C24 | C23 | C19 | H14 | 120.6° | 120.0° |
| C24 | C23 | C19 | N18 | 178.3° | 180.0° |
| C24 | C23 | C19 | H12 | 61.7° | 60.0° |
| C24 | C23 | H13 | H14 | 118.1° | 120.0° |
| C23 | C24 | H15 | H16 | 119.6° | 120.0° |
| C23 | C24 | C22 | H17 | 67.6° | 180.0° |
| C23 | C24 | C22 | H18 | 173.0° | 60.0° |
| O3 | S1 | C2 | N5 | 116.6° | 113.6° |
| O3 | S1 | C2 | C10 | 110.8° | 1.4° |
| O3 | S1 | N5 | H3 | 49.8° | 113.6° |
| O3 | S1 | N5 | H4 | 169.8° | 66.4° |
| S1 | C2 | C10 | C9 | 175.1° | 180.0° |
| S1 | C2 | C10 | H2 | 5.0° | 0.1° |
| C2 | S1 | N5 | H3 | 63.3° | 0.0° |
| C2 | S1 | N5 | H4 | 56.8° | 180.0° |
| N5 | S1 | C2 | C10 | 5.8° | 115.0° |
| S1 | N5 | H3 | H4 | 120.0° | 180.0° |
| C20 | C19 | C23 | N18 | 120.2° | 120.0° |
| C20 | C19 | C23 | H12 | 119.8° | 120.1° |
| C20 | C19 | N18 | H12 | 120.6° | 120.0° |
| C20 | C19 | N18 | C8 | 80.2° | 155.0° |
| C20 | C19 | N18 | H11 | 41.6° | 25.0° |
| C20 | C19 | C23 | H13 | 62.5° | 180.0° |
| C20 | C19 | C23 | H14 | 178.7° | 59.9° |
| C19 | C20 | C21 | H19 | 62.6° | 60.0° |
| C19 | C20 | C21 | H20 | 178.1° | 180.0° |
| C19 | C20 | H21 | H22 | 120.4° | 120.0° |
| C23 | C19 | N18 | H12 | 119.6° | 120.0° |
| C23 | C19 | N18 | C8 | 160.0° | 85.0° |
| C23 | C19 | N18 | H11 | 78.2° | 95.0° |
| C19 | C23 | H13 | H14 | 118.1° | 120.0° |
| C19 | C23 | C24 | H15 | 175.3° | 60.0° |
| C19 | C23 | C24 | H16 | 65.0° | 180.0° |
| C23 | C19 | C20 | H21 | 177.6° | 59.9° |
| C23 | C19 | C20 | H22 | 62.2° | 180.0° |
| C19 | N18 | C8 | H11 | 121.8° | 180.0° |
| C19 | N18 | C8 | C9 | 173.0° | 174.3° |
| N18 | C19 | C23 | H13 | 57.7° | 60.0° |
| N18 | C19 | C23 | H14 | 61.0° | 60.0° |
| N18 | C19 | C20 | H21 | 63.4° | 60.0° |
| N18 | C19 | C20 | H22 | 56.9° | 60.0° |
| C2 | C10 | C9 | C8 | 0.3° | 0.0° |
| C2 | C10 | C9 | H2 | 180.0° | 179.9° |
| C2 | C10 | C9 | C12 | 177.1° | 179.9° |
| N18 | C8 | C9 | C10 | 175.9° | 180.0° |
| N18 | C8 | C9 | C12 | 7.2° | 0.0° |
| N18 | C8 | C7 | H1 | 1.4° | 0.1° |
| C8 | N18 | C19 | H12 | 40.4° | 35.0° |
| C8 | C9 | C10 | C12 | 176.8° | 179.9° |
| C8 | C9 | C12 | N14 | 126.7° | 174.1° |
| C8 | C9 | C12 | O13 | 54.4° | 6.0° |
| C9 | C8 | C7 | H1 | 174.5° | 180.0° |
| C8 | C9 | C10 | H2 | 179.7° | 180.0° |
| C9 | C8 | N18 | H11 | 65.2° | 5.6° |
| C10 | C9 | C12 | N14 | 56.6° | 5.8° |
| C10 | C9 | C12 | O13 | 122.3° | 174.1° |
| C9 | C12 | N14 | O13 | 179.0° | 179.9° |
| C9 | C12 | N14 | C15 | 175.3° | 180.0° |
| C12 | C9 | C10 | H2 | 2.9° | 0.0° |
| C9 | C12 | N14 | H9 | 4.7° | 0.1° |
| C12 | N14 | C15 | H9 | 180.0° | 180.0° |
| C12 | N14 | C15 | C16 | 122.9° | 180.0° |
| C12 | N14 | C15 | H5 | 2.3° | 60.0° |
| C12 | N14 | C15 | H6 | 116.5° | 59.9° |
| O13 | C12 | N14 | C15 | 5.7° | 0.0° |
| O13 | C12 | N14 | H9 | 174.3° | 180.0° |
| N14 | C15 | C16 | H5 | 120.6° | 119.9° |
| N14 | C15 | C16 | H6 | 120.6° | 120.0° |
| N14 | C15 | C16 | O17 | 77.5° | 65.0° |
| N14 | C15 | H5 | H6 | 118.2° | 120.0° |
| N14 | C15 | C16 | H7 | 163.0° | 175.0° |
| N14 | C15 | C16 | H8 | 41.9° | 55.0° |
| C15 | C16 | O17 | H7 | 119.5° | 119.9° |
| C15 | C16 | O17 | H8 | 119.5° | 120.0° |
| C16 | C15 | H5 | H6 | 118.2° | 120.1° |
| C15 | C16 | H7 | H8 | 121.6° | 120.0° |
| C16 | C15 | N14 | H9 | 57.1° | 0.1° |
| C15 | C16 | O17 | H10 | 180.0° | 180.0° |
| O17 | C16 | C15 | H5 | 43.1° | 175.0° |
| O17 | C16 | C15 | H6 | 161.9° | 55.0° |
| O17 | C16 | H7 | H8 | 121.6° | 120.0° |
| H5 | C15 | C16 | H7 | 76.4° | 55.1° |
| H5 | C15 | C16 | H8 | 162.5° | 65.0° |
| H5 | C15 | N14 | H9 | 177.7° | 120.0° |
| H6 | C15 | C16 | H7 | 42.4° | 65.0° |
| H6 | C15 | C16 | H8 | 78.6° | 175.0° |
| H6 | C15 | N14 | H9 | 63.5° | 120.0° |
| H7 | C16 | O17 | H10 | 60.5° | 60.0° |
| H8 | C16 | O17 | H10 | 60.5° | 60.0° |
| H11 | N18 | C19 | H12 | 162.2° | 145.0° |
| H12 | C19 | C23 | H13 | 177.7° | 60.0° |
| H12 | C19 | C23 | H14 | 58.9° | 180.0° |
| H12 | C19 | C20 | H21 | 57.7° | 180.0° |
| H12 | C19 | C20 | H22 | 177.9° | 60.0° |
| H13 | C23 | C24 | H15 | 54.7° | 59.9° |
| H13 | C23 | C24 | H16 | 174.4° | 60.1° |
| H14 | C23 | C24 | H15 | 64.1° | 180.0° |
| H14 | C23 | C24 | H16 | 55.6° | 60.0° |
| H15 | C24 | C22 | H17 | 52.6° | 60.0° |
| H15 | C24 | C22 | H18 | 66.8° | 180.0° |
| H16 | C24 | C22 | H17 | 172.3° | 60.0° |
| H16 | C24 | C22 | H18 | 52.9° | 60.0° |
| H17 | C22 | C21 | H19 | 175.3° | 60.1° |
| H17 | C22 | C21 | H20 | 55.9° | 59.9° |
| H18 | C22 | C21 | H19 | 55.9° | 180.0° |
| H18 | C22 | C21 | H20 | 63.5° | 60.0° |
| H19 | C21 | C20 | H21 | 57.3° | 180.0° |
| H19 | C21 | C20 | H22 | 177.6° | 60.0° |
| H20 | C21 | C20 | H21 | 62.0° | 60.1° |
| H20 | C21 | C20 | H22 | 58.3° | 60.0° |
