EOQ
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 | 1.47Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.35Å | Aromatic |
| C22 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.49Å | |
| C19 | N18 | sing | 1.47Å | 1.47Å | |
| C25 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| S1 | O3 | doub | 1.42Å | 1.49Å | |
| S1 | C2 | sing | 1.76Å | 1.77Å | |
| S1 | N5 | sing | 1.66Å | 1.60Å | |
| C2 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | N18 | sing | 1.39Å | 1.43Å | |
| C8 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | C12 | sing | 1.47Å | 1.45Å | |
| C12 | N14 | sing | 1.35Å | 1.31Å | |
| C12 | O13 | doub | 1.22Å | 1.26Å | |
| N14 | C15 | sing | 1.47Å | 1.44Å | |
| C15 | C16 | sing | 1.53Å | 1.49Å | |
| C16 | O17 | sing | 1.43Å | 1.41Å | |
| 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 | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C6 | C7 | 113.9° | 119.8° |
| CL1 | C6 | C2 | 124.8° | 119.8° |
| O4 | S1 | O3 | 115.7° | 123.2° |
| O4 | S1 | C2 | 109.7° | 106.4° |
| O4 | S1 | N5 | 108.5° | 106.4° |
| C7 | C6 | C2 | 121.3° | 120.4° |
| C6 | C7 | C8 | 118.8° | 120.1° |
| C6 | C7 | H1 | 120.6° | 120.0° |
| C6 | C2 | S1 | 119.5° | 119.9° |
| C6 | C2 | C10 | 120.3° | 120.3° |
| C7 | C8 | N18 | 115.5° | 120.2° |
| C7 | C8 | C9 | 122.2° | 119.6° |
| C8 | C7 | H1 | 120.6° | 119.9° |
| C25 | C22 | C20 | 118.4° | 120.0° |
| C22 | C25 | C24 | 120.2° | 120.0° |
| C25 | C22 | H14 | 120.8° | 120.0° |
| C22 | C25 | H15 | 119.9° | 120.1° |
| C22 | C20 | C19 | 122.1° | 120.0° |
| C22 | C20 | C21 | 120.5° | 120.0° |
| C20 | C22 | H14 | 120.8° | 120.0° |
| C20 | C19 | N18 | 110.9° | 109.5° |
| C19 | C20 | C21 | 117.3° | 120.0° |
| C20 | C19 | H12 | 109.1° | 109.5° |
| C20 | C19 | H13 | 109.1° | 109.5° |
| C19 | N18 | C8 | 118.7° | 120.0° |
| C19 | N18 | H11 | 107.1° | 120.0° |
| N18 | C19 | H12 | 109.1° | 109.4° |
| N18 | C19 | H13 | 109.1° | 109.4° |
| C25 | C24 | C23 | 121.7° | 120.0° |
| C24 | C25 | H15 | 119.9° | 119.9° |
| C25 | C24 | H16 | 119.2° | 120.0° |
| C20 | C21 | C23 | 121.1° | 120.0° |
| C20 | C21 | H18 | 119.5° | 120.0° |
| O3 | S1 | C2 | 104.4° | 106.4° |
| O3 | S1 | N5 | 108.8° | 106.4° |
| C2 | S1 | N5 | 109.6° | 107.2° |
| S1 | C2 | C10 | 120.1° | 119.8° |
| S1 | N5 | H3 | 109.5° | 120.0° |
| S1 | N5 | H4 | 109.5° | 119.9° |
| C2 | C10 | C9 | 117.1° | 119.9° |
| C2 | C10 | H2 | 121.5° | 120.0° |
| C24 | C23 | C21 | 118.1° | 120.0° |
| C23 | C24 | H16 | 119.2° | 120.0° |
| C24 | C23 | H17 | 121.0° | 120.0° |
| C21 | C23 | H17 | 121.0° | 120.0° |
| C23 | C21 | H18 | 119.5° | 120.1° |
| N18 | C8 | C9 | 122.3° | 120.2° |
| C8 | N18 | H11 | 107.1° | 120.0° |
| C8 | C9 | C10 | 120.4° | 119.6° |
| C8 | C9 | C12 | 120.6° | 120.2° |
| C10 | C9 | C12 | 118.8° | 120.2° |
| C9 | C10 | H2 | 121.5° | 120.0° |
| C9 | C12 | N14 | 118.4° | 120.0° |
| C9 | C12 | O13 | 121.4° | 120.0° |
| N14 | C12 | O13 | 120.2° | 119.9° |
| C12 | N14 | C15 | 118.1° | 120.0° |
| C12 | N14 | H9 | 121.0° | 120.0° |
| N14 | C15 | C16 | 107.7° | 109.4° |
| N14 | C15 | H5 | 109.9° | 109.5° |
| N14 | C15 | H6 | 109.9° | 109.4° |
| C15 | N14 | H9 | 121.0° | 120.0° |
| C15 | C16 | O17 | 106.6° | 109.5° |
| C16 | C15 | H5 | 109.9° | 109.5° |
| C16 | C15 | H6 | 109.9° | 109.5° |
| C15 | C16 | H7 | 110.2° | 109.4° |
| C15 | C16 | H8 | 110.2° | 109.5° |
| O17 | C16 | H7 | 110.2° | 109.5° |
| O17 | C16 | H8 | 110.2° | 109.5° |
| C16 | O17 | H10 | 109.5° | 114.0° |
| H3 | N5 | H4 | 109.5° | 120.0° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H7 | C16 | H8 | 109.5° | 109.5° |
| H12 | C19 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C6 | C7 | C2 | 177.9° | 179.7° |
| CL1 | C6 | C7 | C8 | 178.9° | 179.7° |
| CL1 | C6 | C2 | S1 | 3.4° | 0.3° |
| CL1 | C6 | C2 | C10 | 179.6° | 179.7° |
| CL1 | C6 | C7 | H1 | 1.1° | 0.3° |
| O4 | S1 | C2 | C6 | 59.4° | 48.5° |
| O4 | S1 | O3 | C2 | 120.6° | 123.0° |
| O4 | S1 | O3 | N5 | 122.4° | 123.0° |
| O4 | S1 | C2 | N5 | 119.1° | 113.5° |
| O4 | S1 | C2 | C10 | 123.7° | 131.5° |
| O4 | S1 | N5 | H3 | 180.0° | 126.5° |
| O4 | S1 | N5 | H4 | 60.0° | 53.5° |
| C6 | C7 | C8 | H1 | 180.0° | 179.9° |
| C7 | C6 | C2 | S1 | 174.2° | 180.0° |
| C7 | C6 | C2 | C10 | 2.8° | 0.1° |
| C6 | C7 | C8 | N18 | 178.7° | 179.9° |
| C6 | C7 | C8 | C9 | 0.5° | 0.1° |
| C2 | C6 | C7 | C8 | 1.0° | 0.1° |
| C6 | C2 | S1 | O3 | 65.2° | 178.5° |
| C6 | C2 | S1 | C10 | 177.0° | 179.9° |
| C6 | C2 | S1 | N5 | 178.4° | 65.0° |
| C6 | C2 | C10 | C9 | 3.9° | 0.0° |
| C2 | C6 | C7 | H1 | 179.0° | 180.0° |
| C6 | C2 | C10 | H2 | 176.1° | 180.0° |
| C7 | C8 | N18 | C19 | 7.9° | 5.6° |
| C7 | C8 | N18 | C9 | 179.2° | 180.0° |
| C7 | C8 | C9 | C10 | 1.8° | 0.0° |
| C7 | C8 | C9 | C12 | 176.7° | 180.0° |
| C7 | C8 | N18 | H11 | 113.5° | 174.4° |
| C25 | C22 | C20 | H14 | 180.0° | 180.0° |
| C25 | C22 | C20 | C19 | 179.0° | 180.0° |
| C22 | C25 | C24 | H15 | 180.0° | 180.0° |
| C25 | C22 | C20 | C21 | 1.1° | 0.3° |
| C22 | C25 | C24 | C23 | 1.1° | 0.1° |
| C22 | C25 | C24 | H16 | 178.9° | 180.0° |
| C22 | C20 | C19 | C21 | 178.0° | 179.8° |
| C22 | C20 | C19 | N18 | 83.8° | 89.8° |
| C20 | C22 | C25 | C24 | 0.9° | 0.0° |
| C22 | C20 | C21 | C23 | 1.5° | 0.5° |
| C22 | C20 | C19 | H12 | 36.4° | 150.3° |
| C22 | C20 | C19 | H13 | 156.0° | 30.2° |
| C20 | C22 | C25 | H15 | 179.1° | 180.0° |
| C22 | C20 | C21 | H18 | 178.6° | 179.7° |
| C20 | C19 | N18 | H12 | 120.2° | 120.0° |
| C20 | C19 | N18 | H13 | 120.2° | 120.0° |
| C19 | C20 | C21 | C23 | 179.5° | 179.8° |
| C20 | C19 | N18 | C8 | 163.9° | 180.0° |
| C20 | C19 | N18 | H11 | 74.7° | 0.0° |
| C20 | C19 | H12 | H13 | 119.3° | 120.1° |
| C19 | C20 | C22 | H14 | 1.0° | 0.0° |
| C19 | C20 | C21 | H18 | 0.5° | 0.0° |
| N18 | C19 | C20 | C21 | 94.3° | 90.0° |
| C19 | N18 | C8 | H11 | 121.3° | 180.0° |
| C19 | N18 | C8 | C9 | 171.3° | 174.4° |
| N18 | C19 | H12 | H13 | 119.3° | 119.9° |
| C25 | C24 | C23 | H16 | 180.0° | 179.9° |
| C25 | C24 | C23 | C21 | 1.4° | 0.1° |
| C24 | C25 | C22 | H14 | 179.2° | 180.0° |
| C25 | C24 | C23 | H17 | 178.6° | 180.0° |
| C20 | C21 | C23 | C24 | 1.6° | 0.4° |
| C20 | C21 | C23 | H18 | 180.0° | 179.8° |
| C21 | C20 | C19 | H12 | 145.5° | 29.9° |
| C21 | C20 | C19 | H13 | 26.0° | 150.0° |
| C21 | C20 | C22 | H14 | 179.0° | 179.7° |
| C20 | C21 | C23 | H17 | 178.4° | 179.7° |
| O3 | S1 | C2 | N5 | 116.4° | 113.5° |
| O3 | S1 | C2 | C10 | 111.8° | 1.5° |
| O3 | S1 | N5 | H3 | 53.4° | 6.5° |
| O3 | S1 | N5 | H4 | 173.4° | 173.5° |
| S1 | C2 | C10 | C9 | 173.1° | 180.0° |
| S1 | C2 | C10 | H2 | 6.9° | 0.1° |
| C2 | S1 | N5 | H3 | 60.2° | 120.0° |
| C2 | S1 | N5 | H4 | 59.8° | 60.0° |
| N5 | S1 | C2 | C10 | 4.6° | 115.0° |
| S1 | N5 | H3 | H4 | 120.0° | 180.0° |
| C2 | C10 | C9 | C8 | 3.4° | 0.0° |
| C2 | C10 | C9 | H2 | 180.0° | 179.9° |
| C2 | C10 | C9 | C12 | 178.4° | 180.0° |
| C24 | C23 | C21 | H17 | 180.0° | 179.9° |
| C23 | C24 | C25 | H15 | 178.9° | 179.9° |
| C24 | C23 | C21 | H18 | 178.4° | 179.8° |
| C21 | C23 | C24 | H16 | 178.6° | 179.8° |
| N18 | C8 | C9 | C10 | 177.4° | 180.0° |
| N18 | C8 | C9 | C12 | 2.5° | 0.0° |
| N18 | C8 | C7 | H1 | 1.3° | 0.0° |
| C8 | N18 | C19 | H12 | 43.7° | 60.0° |
| C8 | N18 | C19 | H13 | 75.8° | 60.0° |
| C8 | C9 | C10 | C12 | 175.0° | 180.0° |
| C8 | C9 | C12 | N14 | 133.0° | 174.1° |
| C8 | C9 | C12 | O13 | 44.9° | 5.9° |
| C9 | C8 | C7 | H1 | 179.5° | 180.0° |
| C8 | C9 | C10 | H2 | 176.6° | 180.0° |
| C9 | C8 | N18 | H11 | 67.3° | 5.6° |
| C10 | C9 | C12 | N14 | 42.0° | 5.9° |
| C10 | C9 | C12 | O13 | 140.1° | 174.1° |
| C9 | C12 | N14 | O13 | 178.0° | 180.0° |
| C9 | C12 | N14 | C15 | 176.9° | 180.0° |
| C12 | C9 | C10 | H2 | 1.6° | 0.1° |
| C9 | C12 | N14 | H9 | 3.1° | 0.0° |
| C12 | N14 | C15 | H9 | 180.0° | 180.0° |
| C12 | N14 | C15 | C16 | 120.5° | 180.0° |
| C12 | N14 | C15 | H5 | 0.7° | 60.0° |
| C12 | N14 | C15 | H6 | 119.8° | 60.0° |
| O13 | C12 | N14 | C15 | 1.1° | 0.0° |
| O13 | C12 | N14 | H9 | 178.9° | 180.0° |
| N14 | C15 | C16 | H5 | 119.7° | 120.0° |
| N14 | C15 | C16 | H6 | 119.7° | 119.9° |
| N14 | C15 | C16 | O17 | 78.0° | 65.0° |
| N14 | C15 | H5 | H6 | 120.8° | 120.0° |
| N14 | C15 | C16 | H7 | 162.4° | 175.0° |
| N14 | C15 | C16 | H8 | 41.5° | 55.1° |
| C15 | C16 | O17 | H7 | 119.6° | 120.0° |
| C15 | C16 | O17 | H8 | 119.5° | 120.0° |
| C16 | C15 | H5 | H6 | 120.8° | 120.0° |
| C15 | C16 | H7 | H8 | 121.3° | 120.0° |
| C16 | C15 | N14 | H9 | 59.5° | 0.0° |
| C15 | C16 | O17 | H10 | 180.0° | 180.0° |
| O17 | C16 | C15 | H5 | 41.7° | 175.0° |
| O17 | C16 | C15 | H6 | 162.3° | 55.0° |
| O17 | C16 | H7 | H8 | 121.3° | 120.0° |
| H5 | C15 | C16 | H7 | 77.9° | 55.0° |
| H5 | C15 | C16 | H8 | 161.2° | 65.0° |
| H5 | C15 | N14 | H9 | 179.2° | 120.0° |
| H6 | C15 | C16 | H7 | 42.7° | 65.0° |
| H6 | C15 | C16 | H8 | 78.2° | 175.0° |
| H6 | C15 | N14 | H9 | 60.2° | 120.0° |
| H7 | C16 | O17 | H10 | 60.4° | 60.0° |
| H8 | C16 | O17 | H10 | 60.5° | 60.0° |
| H11 | N18 | C19 | H12 | 165.1° | 120.0° |
| H11 | N18 | C19 | H13 | 45.5° | 120.0° |
| H14 | C22 | C25 | H15 | 0.8° | 0.0° |
| H15 | C25 | C24 | H16 | 1.1° | 0.0° |
| H16 | C24 | C23 | H17 | 1.4° | 0.1° |
| H17 | C23 | C21 | H18 | 1.6° | 0.1° |
