EA3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | O17 | sing | 1.43Å | 1.38Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | N14 | sing | 1.47Å | 1.53Å | |
| O13 | C12 | doub | 1.22Å | 1.27Å | |
| C20 | C21 | sing | 1.53Å | 1.51Å | |
| C20 | C19 | sing | 1.53Å | 1.54Å | |
| C21 | C22 | sing | 1.53Å | 1.56Å | |
| C12 | N14 | sing | 1.35Å | 1.33Å | |
| C12 | C9 | sing | 1.47Å | 1.46Å | |
| C19 | S18 | sing | 1.81Å | 1.82Å | |
| C19 | C24 | sing | 1.53Å | 1.55Å | |
| S18 | C8 | sing | 1.76Å | 1.84Å | |
| C22 | C23 | sing | 1.53Å | 1.58Å | |
| C9 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.53Å | 1.52Å | |
| C10 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | S2 | sing | 1.76Å | 1.78Å | |
| C6 | CL1 | sing | 1.74Å | 1.73Å | |
| N1 | S2 | sing | 1.66Å | 1.63Å | |
| O4 | S2 | doub | 1.42Å | 1.51Å | |
| S2 | O5 | doub | 1.42Å | 1.49Å | |
| N14 | H1 | sing | 0.97Å | 1.00Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| O17 | H6 | sing | 0.97Å | 0.95Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O17 | C16 | C15 | 112.9° | 109.5° |
| O17 | C16 | H4 | 108.6° | 109.5° |
| O17 | C16 | H5 | 108.6° | 109.5° |
| C16 | O17 | H6 | 109.5° | 114.0° |
| C16 | C15 | N14 | 111.0° | 109.5° |
| C16 | C15 | H2 | 109.1° | 109.4° |
| C16 | C15 | H3 | 109.1° | 109.5° |
| C15 | C16 | H4 | 108.6° | 109.5° |
| C15 | C16 | H5 | 108.6° | 109.5° |
| C15 | N14 | C12 | 121.2° | 120.0° |
| C15 | N14 | H1 | 119.4° | 120.0° |
| N14 | C15 | H2 | 109.1° | 109.4° |
| N14 | C15 | H3 | 109.1° | 109.5° |
| O13 | C12 | N14 | 124.3° | 120.0° |
| O13 | C12 | C9 | 120.3° | 120.0° |
| C21 | C20 | C19 | 109.6° | 109.5° |
| C20 | C21 | C22 | 107.6° | 109.4° |
| C20 | C21 | H18 | 110.0° | 109.5° |
| C20 | C21 | H19 | 109.9° | 109.5° |
| C21 | C20 | H20 | 109.4° | 109.5° |
| C21 | C20 | H21 | 109.4° | 109.5° |
| C20 | C19 | S18 | 110.9° | 109.5° |
| C20 | C19 | C24 | 119.6° | 109.4° |
| C20 | C19 | H11 | 105.8° | 109.5° |
| C19 | C20 | H20 | 109.4° | 109.4° |
| C19 | C20 | H21 | 109.4° | 109.5° |
| C21 | C22 | C23 | 107.3° | 109.4° |
| C21 | C22 | H16 | 110.0° | 109.5° |
| C21 | C22 | H17 | 110.0° | 109.5° |
| C22 | C21 | H18 | 110.0° | 109.4° |
| C22 | C21 | H19 | 110.0° | 109.5° |
| N14 | C12 | C9 | 114.8° | 120.0° |
| C12 | N14 | H1 | 119.4° | 120.0° |
| C12 | C9 | C8 | 122.9° | 120.2° |
| C12 | C9 | C10 | 120.0° | 120.2° |
| S18 | C19 | C24 | 110.0° | 109.5° |
| C19 | S18 | C8 | 104.3° | 103.0° |
| S18 | C19 | H11 | 103.3° | 109.5° |
| C19 | C24 | C23 | 113.1° | 109.5° |
| C24 | C19 | H11 | 105.7° | 109.5° |
| C19 | C24 | H12 | 108.6° | 109.5° |
| C19 | C24 | H13 | 108.6° | 109.4° |
| S18 | C8 | C9 | 120.8° | 120.1° |
| S18 | C8 | C7 | 115.8° | 120.2° |
| C22 | C23 | C24 | 113.6° | 109.5° |
| C22 | C23 | H14 | 108.4° | 109.4° |
| C22 | C23 | H15 | 108.4° | 109.5° |
| C23 | C22 | H16 | 110.0° | 109.5° |
| C23 | C22 | H17 | 110.0° | 109.5° |
| C8 | C9 | C10 | 115.9° | 119.6° |
| C9 | C8 | C7 | 123.2° | 119.6° |
| C9 | C10 | C3 | 122.9° | 119.9° |
| C9 | C10 | H7 | 118.6° | 120.0° |
| C8 | C7 | C6 | 117.8° | 120.1° |
| C8 | C7 | H10 | 121.1° | 120.0° |
| C23 | C24 | H12 | 108.5° | 109.5° |
| C23 | C24 | H13 | 108.5° | 109.5° |
| C24 | C23 | H14 | 108.4° | 109.5° |
| C24 | C23 | H15 | 108.5° | 109.5° |
| C10 | C3 | C6 | 118.6° | 120.4° |
| C10 | C3 | S2 | 120.5° | 119.8° |
| C3 | C10 | H7 | 118.6° | 120.1° |
| C7 | C6 | C3 | 120.9° | 120.4° |
| C7 | C6 | CL1 | 116.2° | 119.8° |
| C6 | C7 | H10 | 121.1° | 119.9° |
| C6 | C3 | S2 | 120.4° | 119.8° |
| C3 | C6 | CL1 | 122.9° | 119.8° |
| C3 | S2 | N1 | 104.6° | 107.2° |
| C3 | S2 | O4 | 104.1° | 106.4° |
| C3 | S2 | O5 | 108.0° | 106.4° |
| N1 | S2 | O4 | 111.4° | 106.4° |
| N1 | S2 | O5 | 110.0° | 106.4° |
| S2 | N1 | H8 | 109.5° | 120.0° |
| S2 | N1 | H9 | 109.5° | 120.0° |
| O4 | S2 | O5 | 117.7° | 123.2° |
| H2 | C15 | H3 | 109.5° | 109.5° |
| H4 | C16 | H5 | 109.5° | 109.5° |
| H8 | N1 | H9 | 109.4° | 120.0° |
| H12 | C24 | H13 | 109.5° | 109.5° |
| H14 | C23 | H15 | 109.4° | 109.4° |
| H16 | C22 | H17 | 109.5° | 109.5° |
| H18 | C21 | H19 | 109.4° | 109.5° |
| H20 | C20 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O17 | C16 | C15 | H4 | 120.5° | 120.0° |
| O17 | C16 | C15 | H5 | 120.5° | 120.0° |
| O17 | C16 | C15 | N14 | 58.6° | 65.0° |
| O17 | C16 | C15 | H2 | 61.6° | 55.0° |
| O17 | C16 | C15 | H3 | 178.9° | 175.0° |
| O17 | C16 | H4 | H5 | 118.4° | 120.0° |
| C16 | C15 | N14 | H2 | 120.2° | 120.0° |
| C16 | C15 | N14 | H3 | 120.2° | 120.0° |
| C16 | C15 | N14 | C12 | 129.0° | 180.0° |
| C16 | C15 | N14 | H1 | 50.9° | 0.0° |
| C16 | C15 | H2 | H3 | 119.3° | 120.0° |
| C15 | C16 | H4 | H5 | 118.4° | 120.0° |
| C15 | C16 | O17 | H6 | 180.0° | 180.0° |
| C15 | N14 | C12 | O13 | 5.3° | 0.0° |
| C15 | N14 | C12 | H1 | 180.0° | 180.0° |
| C15 | N14 | C12 | C9 | 176.8° | 179.7° |
| N14 | C15 | H2 | H3 | 119.3° | 120.0° |
| N14 | C15 | C16 | H4 | 179.2° | 175.0° |
| N14 | C15 | C16 | H5 | 61.9° | 55.0° |
| O13 | C12 | N14 | C9 | 171.4° | 179.8° |
| O13 | C12 | C9 | C8 | 59.5° | 0.1° |
| O13 | C12 | C9 | C10 | 107.3° | 179.7° |
| O13 | C12 | N14 | H1 | 174.7° | 180.0° |
| C21 | C20 | C19 | H20 | 120.0° | 120.0° |
| C21 | C20 | C19 | H21 | 120.0° | 120.0° |
| C20 | C21 | C22 | H18 | 119.7° | 120.0° |
| C20 | C21 | C22 | H19 | 119.7° | 120.0° |
| C21 | C20 | C19 | S18 | 85.5° | 180.0° |
| C21 | C20 | C19 | C24 | 44.1° | 60.0° |
| C20 | C21 | C22 | C23 | 69.6° | 60.0° |
| C21 | C20 | C19 | H11 | 163.1° | 60.0° |
| C20 | C21 | C22 | H16 | 50.1° | 60.0° |
| C20 | C21 | C22 | H17 | 170.8° | 180.0° |
| C20 | C21 | H18 | H19 | 120.9° | 120.1° |
| C21 | C20 | H20 | H21 | 119.9° | 120.0° |
| C19 | C20 | C21 | C22 | 62.0° | 60.1° |
| C20 | C19 | S18 | C24 | 134.5° | 120.0° |
| C20 | C19 | S18 | H11 | 113.0° | 120.0° |
| C20 | C19 | C24 | H11 | 119.1° | 120.0° |
| C20 | C19 | S18 | C8 | 167.7° | 70.0° |
| C20 | C19 | C24 | C23 | 31.6° | 60.0° |
| C20 | C19 | C24 | H12 | 152.2° | 60.0° |
| C20 | C19 | C24 | H13 | 88.9° | 180.0° |
| C19 | C20 | C21 | H18 | 178.2° | 180.0° |
| C19 | C20 | C21 | H19 | 57.7° | 59.9° |
| C19 | C20 | H20 | H21 | 120.0° | 120.0° |
| C21 | C22 | C23 | H16 | 119.7° | 120.0° |
| C21 | C22 | C23 | H17 | 119.7° | 120.0° |
| C21 | C22 | C23 | C24 | 57.4° | 60.0° |
| C21 | C22 | C23 | H14 | 178.0° | 180.0° |
| C21 | C22 | C23 | H15 | 63.3° | 60.0° |
| C21 | C22 | H16 | H17 | 121.0° | 120.0° |
| C22 | C21 | H18 | H19 | 120.9° | 120.0° |
| C22 | C21 | C20 | H20 | 177.9° | 180.0° |
| C22 | C21 | C20 | H21 | 58.0° | 60.0° |
| N14 | C12 | C9 | C8 | 128.6° | 179.7° |
| N14 | C12 | C9 | C10 | 64.5° | 0.1° |
| C12 | N14 | C15 | H2 | 8.8° | 60.0° |
| C12 | N14 | C15 | H3 | 110.7° | 60.0° |
| C12 | C9 | C8 | S18 | 10.7° | 0.1° |
| C12 | C9 | C8 | C10 | 167.4° | 179.6° |
| C12 | C9 | C8 | C7 | 175.7° | 180.0° |
| C12 | C9 | C10 | C3 | 175.4° | 180.0° |
| C9 | C12 | N14 | H1 | 3.2° | 0.2° |
| C12 | C9 | C10 | H7 | 4.6° | 0.1° |
| S18 | C19 | C24 | H11 | 110.9° | 120.0° |
| C19 | S18 | C8 | C9 | 58.8° | 173.9° |
| C19 | S18 | C8 | C7 | 115.2° | 6.1° |
| S18 | C19 | C24 | C23 | 98.4° | 180.0° |
| S18 | C19 | C24 | H12 | 22.1° | 59.9° |
| S18 | C19 | C24 | H13 | 141.1° | 60.0° |
| S18 | C19 | C20 | H20 | 34.6° | 60.0° |
| S18 | C19 | C20 | H21 | 154.5° | 60.0° |
| C24 | C19 | S18 | C8 | 57.8° | 170.1° |
| C19 | C24 | C23 | C22 | 37.7° | 60.0° |
| C19 | C24 | C23 | H12 | 120.6° | 120.0° |
| C19 | C24 | C23 | H13 | 120.5° | 119.9° |
| C19 | C24 | H12 | H13 | 118.3° | 119.9° |
| C19 | C24 | C23 | H14 | 158.3° | 180.0° |
| C19 | C24 | C23 | H15 | 82.9° | 60.0° |
| C24 | C19 | C20 | H20 | 164.2° | 180.0° |
| C24 | C19 | C20 | H21 | 75.9° | 60.0° |
| S18 | C8 | C9 | C7 | 173.6° | 180.0° |
| S18 | C8 | C9 | C10 | 178.1° | 179.7° |
| S18 | C8 | C7 | C6 | 178.4° | 180.0° |
| S18 | C8 | C7 | H10 | 1.7° | 0.0° |
| C8 | S18 | C19 | H11 | 54.7° | 50.0° |
| C22 | C23 | C24 | H14 | 120.6° | 120.0° |
| C22 | C23 | C24 | H15 | 120.6° | 120.0° |
| C22 | C23 | C24 | H12 | 158.3° | 60.0° |
| C22 | C23 | C24 | H13 | 82.8° | 180.0° |
| C22 | C23 | H14 | H15 | 118.1° | 120.0° |
| C23 | C22 | H16 | H17 | 121.0° | 120.0° |
| C23 | C22 | C21 | H18 | 170.7° | 180.0° |
| C23 | C22 | C21 | H19 | 50.1° | 60.0° |
| C8 | C9 | C10 | C3 | 7.6° | 0.4° |
| C9 | C8 | C7 | C6 | 7.7° | 0.1° |
| C8 | C9 | C10 | H7 | 172.4° | 179.7° |
| C9 | C8 | C7 | H10 | 172.2° | 179.9° |
| C10 | C9 | C8 | C7 | 8.3° | 0.4° |
| C9 | C10 | C3 | H7 | 180.0° | 179.9° |
| C9 | C10 | C3 | C6 | 6.5° | 0.1° |
| C9 | C10 | C3 | S2 | 178.1° | 180.0° |
| C8 | C7 | C6 | H10 | 180.0° | 180.0° |
| C8 | C7 | C6 | C3 | 6.2° | 0.2° |
| C8 | C7 | C6 | CL1 | 175.8° | 180.0° |
| C23 | C24 | C19 | H11 | 150.7° | 60.0° |
| C23 | C24 | H12 | H13 | 118.3° | 120.0° |
| C24 | C23 | H14 | H15 | 118.1° | 120.1° |
| C24 | C23 | C22 | H16 | 62.3° | 60.0° |
| C24 | C23 | C22 | H17 | 177.0° | 180.0° |
| C10 | C3 | C6 | C7 | 5.6° | 0.2° |
| C10 | C3 | C6 | S2 | 171.6° | 179.9° |
| C10 | C3 | C6 | CL1 | 176.5° | 180.0° |
| C10 | C3 | S2 | N1 | 6.9° | 115.0° |
| C10 | C3 | S2 | O4 | 110.1° | 131.5° |
| C10 | C3 | S2 | O5 | 124.0° | 1.4° |
| C7 | C6 | C3 | CL1 | 177.9° | 179.8° |
| C7 | C6 | C3 | S2 | 177.2° | 179.7° |
| C6 | C3 | S2 | N1 | 178.3° | 65.0° |
| C6 | C3 | S2 | O4 | 61.4° | 48.6° |
| C6 | C3 | S2 | O5 | 64.5° | 178.5° |
| C6 | C3 | C10 | H7 | 173.5° | 180.0° |
| C3 | C6 | C7 | H10 | 173.8° | 179.8° |
| S2 | C3 | C6 | CL1 | 4.9° | 0.1° |
| C3 | S2 | N1 | O4 | 111.8° | 113.5° |
| C3 | S2 | N1 | O5 | 115.7° | 113.5° |
| C3 | S2 | O4 | O5 | 119.4° | 122.9° |
| S2 | C3 | C10 | H7 | 1.9° | 0.1° |
| C3 | S2 | N1 | H8 | 180.0° | 150.0° |
| C3 | S2 | N1 | H9 | 60.0° | 30.0° |
| CL1 | C6 | C7 | H10 | 4.2° | 0.0° |
| N1 | S2 | O4 | O5 | 128.4° | 123.0° |
| S2 | N1 | H8 | H9 | 120.0° | 179.9° |
| O4 | S2 | N1 | H8 | 68.2° | 36.5° |
| O4 | S2 | N1 | H9 | 51.8° | 143.6° |
| O5 | S2 | N1 | H8 | 64.3° | 96.5° |
| O5 | S2 | N1 | H9 | 175.8° | 83.5° |
| H1 | N14 | C15 | H2 | 171.2° | 120.0° |
| H1 | N14 | C15 | H3 | 69.3° | 120.0° |
| H2 | C15 | C16 | H4 | 58.9° | 65.0° |
| H2 | C15 | C16 | H5 | 177.9° | 175.0° |
| H3 | C15 | C16 | H4 | 60.6° | 55.0° |
| H3 | C15 | C16 | H5 | 58.4° | 65.0° |
| H4 | C16 | O17 | H6 | 59.5° | 59.9° |
| H5 | C16 | O17 | H6 | 59.5° | 60.0° |
| H11 | C19 | C24 | H12 | 88.8° | 180.0° |
| H11 | C19 | C24 | H13 | 30.1° | 60.0° |
| H11 | C19 | C20 | H20 | 76.9° | 60.0° |
| H11 | C19 | C20 | H21 | 43.1° | 180.0° |
| H12 | C24 | C23 | H14 | 81.1° | 60.0° |
| H12 | C24 | C23 | H15 | 37.7° | 180.0° |
| H13 | C24 | C23 | H14 | 37.8° | 60.0° |
| H13 | C24 | C23 | H15 | 156.6° | 60.0° |
| H14 | C23 | C22 | H16 | 58.3° | 60.0° |
| H14 | C23 | C22 | H17 | 62.3° | 60.0° |
| H15 | C23 | C22 | H16 | 177.1° | 179.9° |
| H15 | C23 | C22 | H17 | 56.4° | 59.9° |
| H16 | C22 | C21 | H18 | 69.6° | 60.0° |
| H16 | C22 | C21 | H19 | 169.8° | 180.0° |
| H17 | C22 | C21 | H18 | 51.1° | 60.0° |
| H17 | C22 | C21 | H19 | 69.5° | 60.0° |
| H18 | C21 | C20 | H20 | 58.2° | 60.1° |
| H18 | C21 | C20 | H21 | 61.7° | 59.9° |
| H19 | C21 | C20 | H20 | 62.3° | 60.0° |
| H19 | C21 | C20 | H21 | 177.7° | 180.0° |
