A1ERB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.83Å | 1.64Å | |
| C2 | C3 | sing | 1.54Å | 1.51Å | |
| C3 | C4 | sing | 1.54Å | 1.67Å | |
| C4 | C5 | sing | 1.55Å | 1.62Å | |
| S1 | C5 | sing | 1.83Å | 1.67Å | |
| C3 | N6 | sing | 1.46Å | 1.40Å | |
| N6 | C7 | sing | 1.47Å | 1.46Å | |
| S1 | O8 | doub | 1.42Å | 1.46Å | |
| S1 | O9 | doub | 1.42Å | 1.46Å | |
| C7 | C10 | sing | 1.51Å | 1.53Å | |
| N6 | C11 | sing | 1.35Å | 1.46Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C11 | O13 | doub | 1.21Å | 1.19Å | |
| C10 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C19 | sing | 1.48Å | 1.53Å | |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C24 | H20 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | CL1 | sing | 1.80Å | 1.82Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C2 | C3 | 102.4° | 105.1° |
| C2 | S1 | C5 | 107.4° | 97.0° |
| C2 | S1 | O8 | 108.2° | 109.3° |
| C2 | S1 | O9 | 107.4° | 109.4° |
| S1 | C2 | H2 | 111.2° | 110.4° |
| S1 | C2 | H1 | 111.2° | 110.4° |
| C2 | C3 | C4 | 109.5° | 108.7° |
| C2 | C3 | N6 | 112.2° | 109.7° |
| C3 | C2 | H2 | 111.2° | 110.3° |
| C3 | C2 | H1 | 111.2° | 110.3° |
| C2 | C3 | H3 | 108.2° | 109.6° |
| C3 | C4 | C5 | 100.3° | 106.6° |
| C4 | C3 | N6 | 110.7° | 109.6° |
| C4 | C3 | H3 | 106.4° | 109.6° |
| C3 | C4 | H5 | 111.7° | 110.0° |
| C3 | C4 | H4 | 111.7° | 110.1° |
| C4 | C5 | S1 | 105.4° | 102.6° |
| C5 | C4 | H5 | 111.7° | 110.0° |
| C5 | C4 | H4 | 111.7° | 110.0° |
| C4 | C5 | H7 | 110.5° | 110.8° |
| C4 | C5 | H6 | 110.5° | 110.8° |
| C5 | S1 | O8 | 106.9° | 109.4° |
| C5 | S1 | O9 | 107.7° | 109.4° |
| S1 | C5 | H7 | 110.5° | 110.8° |
| S1 | C5 | H6 | 110.5° | 110.9° |
| C3 | N6 | C7 | 119.1° | 120.0° |
| C3 | N6 | C11 | 122.2° | 120.0° |
| N6 | C3 | H3 | 109.7° | 109.6° |
| N6 | C7 | C10 | 112.2° | 109.5° |
| C7 | N6 | C11 | 118.7° | 120.0° |
| N6 | C7 | H9 | 108.8° | 109.5° |
| N6 | C7 | H8 | 108.8° | 109.5° |
| O8 | S1 | O9 | 118.8° | 119.9° |
| C7 | C10 | C14 | 119.9° | 120.0° |
| C7 | C10 | C18 | 120.4° | 119.9° |
| C10 | C7 | H9 | 108.8° | 109.4° |
| C10 | C7 | H8 | 108.8° | 109.4° |
| N6 | C11 | C12 | 118.7° | 120.1° |
| N6 | C11 | O13 | 122.5° | 120.0° |
| C12 | C11 | O13 | 118.8° | 120.0° |
| C11 | C12 | H11 | 109.3° | 109.5° |
| C11 | C12 | H21 | 109.3° | 109.5° |
| C11 | C12 | CL1 | 110.3° | 109.5° |
| C10 | C14 | C15 | 120.0° | 120.2° |
| C14 | C10 | C18 | 119.7° | 120.1° |
| C10 | C14 | H12 | 120.0° | 119.8° |
| C14 | C15 | C16 | 120.2° | 120.1° |
| C15 | C14 | H12 | 120.0° | 119.9° |
| C14 | C15 | H13 | 119.9° | 119.9° |
| C15 | C16 | C17 | 120.0° | 119.9° |
| C16 | C15 | H13 | 119.9° | 119.9° |
| C15 | C16 | H14 | 120.0° | 120.1° |
| C16 | C17 | C18 | 120.1° | 119.8° |
| C16 | C17 | C19 | 119.8° | 120.1° |
| C17 | C16 | H14 | 120.0° | 120.1° |
| C17 | C18 | C10 | 120.0° | 119.9° |
| C18 | C17 | C19 | 120.1° | 120.1° |
| C17 | C18 | H15 | 120.0° | 120.1° |
| C10 | C18 | H15 | 120.0° | 120.0° |
| C17 | C19 | C20 | 119.9° | 120.1° |
| C17 | C19 | C24 | 120.3° | 120.1° |
| C19 | C20 | C21 | 120.0° | 119.9° |
| C20 | C19 | C24 | 119.8° | 119.8° |
| C19 | C20 | H16 | 120.0° | 120.1° |
| C20 | C21 | C22 | 120.0° | 120.1° |
| C21 | C20 | H16 | 120.0° | 120.0° |
| C20 | C21 | H17 | 120.0° | 120.0° |
| C21 | C22 | C23 | 119.9° | 120.2° |
| C22 | C21 | H17 | 120.0° | 119.9° |
| C21 | C22 | H18 | 120.0° | 119.9° |
| C22 | C23 | C24 | 119.9° | 120.2° |
| C23 | C22 | H18 | 120.0° | 119.9° |
| C22 | C23 | H19 | 120.1° | 119.9° |
| C23 | C24 | C19 | 120.4° | 119.8° |
| C24 | C23 | H19 | 120.0° | 119.9° |
| C23 | C24 | H20 | 119.8° | 120.1° |
| C19 | C24 | H20 | 119.8° | 120.1° |
| H11 | C12 | H21 | 109.5° | 109.5° |
| H11 | C12 | CL1 | 109.3° | 109.4° |
| H21 | C12 | CL1 | 109.3° | 109.5° |
| H2 | C2 | H1 | 109.5° | 110.3° |
| H5 | C4 | H4 | 109.5° | 110.1° |
| H7 | C5 | H6 | 109.5° | 110.7° |
| H9 | C7 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | C3 | H2 | 118.8° | 118.9° |
| S1 | C2 | C3 | H1 | 118.9° | 119.0° |
| S1 | C2 | C3 | C4 | 37.3° | 27.9° |
| C2 | S1 | C5 | C4 | 3.3° | 23.2° |
| C2 | S1 | C5 | O8 | 115.9° | 113.4° |
| C2 | S1 | C5 | O9 | 115.4° | 113.4° |
| S1 | C2 | C3 | N6 | 160.6° | 147.7° |
| C2 | S1 | O8 | O9 | 122.7° | 127.4° |
| S1 | C2 | H2 | H1 | 123.3° | 122.3° |
| S1 | C2 | C3 | H3 | 78.2° | 91.9° |
| C2 | S1 | C5 | H7 | 122.6° | 141.5° |
| C2 | S1 | C5 | H6 | 116.1° | 95.1° |
| C2 | C3 | C4 | N6 | 124.2° | 119.9° |
| C2 | C3 | C4 | H3 | 116.7° | 119.8° |
| C2 | C3 | C4 | C5 | 39.5° | 47.2° |
| C3 | C2 | S1 | C5 | 20.6° | 2.1° |
| C2 | C3 | N6 | H3 | 120.3° | 120.4° |
| C2 | C3 | N6 | C7 | 111.7° | 120.0° |
| C3 | C2 | S1 | O8 | 94.4° | 111.3° |
| C3 | C2 | S1 | O9 | 136.2° | 115.6° |
| C2 | C3 | N6 | C11 | 68.4° | 60.0° |
| C3 | C2 | H2 | H1 | 123.3° | 122.1° |
| C2 | C3 | C4 | H5 | 79.0° | 72.1° |
| C2 | C3 | C4 | H4 | 158.0° | 166.5° |
| C3 | C4 | C5 | H5 | 118.5° | 119.2° |
| C3 | C4 | C5 | H4 | 118.5° | 119.3° |
| C3 | C4 | C5 | S1 | 23.2° | 42.4° |
| C4 | C3 | N6 | H3 | 117.1° | 120.3° |
| C4 | C3 | N6 | C7 | 125.7° | 120.7° |
| C4 | C3 | N6 | C11 | 54.1° | 59.3° |
| C4 | C3 | C2 | H2 | 81.5° | 146.8° |
| C4 | C3 | C2 | H1 | 156.2° | 91.1° |
| C3 | C4 | H5 | H4 | 124.3° | 121.4° |
| C3 | C4 | C5 | H7 | 142.6° | 160.7° |
| C3 | C4 | C5 | H6 | 96.1° | 76.0° |
| C4 | C5 | S1 | H7 | 119.3° | 118.2° |
| C4 | C5 | S1 | H6 | 119.3° | 118.3° |
| C5 | C4 | C3 | N6 | 163.7° | 167.0° |
| C4 | C5 | S1 | O8 | 119.1° | 136.6° |
| C4 | C5 | S1 | O9 | 112.2° | 90.2° |
| C5 | C4 | C3 | H3 | 77.2° | 72.7° |
| C5 | C4 | H5 | H4 | 124.3° | 121.4° |
| C4 | C5 | H7 | H6 | 121.9° | 123.3° |
| C5 | S1 | O8 | O9 | 121.9° | 127.5° |
| C5 | S1 | C2 | H2 | 98.2° | 121.0° |
| C5 | S1 | C2 | H1 | 139.5° | 116.8° |
| S1 | C5 | C4 | H5 | 95.2° | 76.8° |
| S1 | C5 | C4 | H4 | 141.7° | 161.8° |
| S1 | C5 | H7 | H6 | 121.9° | 123.5° |
| C3 | N6 | C7 | C11 | 179.9° | 180.0° |
| C3 | N6 | C7 | C10 | 68.4° | 85.9° |
| C3 | N6 | C11 | C12 | 180.0° | 175.3° |
| C3 | N6 | C11 | O13 | 0.8° | 4.7° |
| N6 | C3 | C2 | H2 | 41.8° | 93.3° |
| N6 | C3 | C2 | H1 | 80.5° | 28.7° |
| N6 | C3 | C4 | H5 | 45.2° | 47.8° |
| N6 | C3 | C4 | H4 | 77.9° | 73.7° |
| C3 | N6 | C7 | H9 | 171.2° | 154.1° |
| C3 | N6 | C7 | H8 | 52.0° | 34.0° |
| N6 | C7 | C10 | H9 | 120.4° | 120.0° |
| N6 | C7 | C10 | H8 | 120.4° | 120.0° |
| C7 | N6 | C11 | C12 | 0.1° | 4.7° |
| C7 | N6 | C11 | O13 | 179.4° | 175.3° |
| N6 | C7 | C10 | C14 | 82.9° | 86.0° |
| N6 | C7 | C10 | C18 | 97.8° | 94.2° |
| C7 | N6 | C3 | H3 | 8.6° | 0.4° |
| N6 | C7 | H9 | H8 | 118.7° | 120.1° |
| O8 | S1 | C2 | H2 | 146.8° | 7.6° |
| O8 | S1 | C2 | H1 | 24.5° | 129.8° |
| O8 | S1 | C5 | H7 | 121.5° | 105.1° |
| O8 | S1 | C5 | H6 | 0.2° | 18.3° |
| O9 | S1 | C2 | H2 | 17.4° | 125.5° |
| O9 | S1 | C2 | H1 | 104.9° | 3.3° |
| O9 | S1 | C5 | H7 | 7.2° | 28.0° |
| O9 | S1 | C5 | H6 | 128.5° | 151.5° |
| C10 | C7 | N6 | C11 | 111.5° | 94.0° |
| C7 | C10 | C14 | C18 | 179.2° | 179.8° |
| C7 | C10 | C14 | C15 | 179.8° | 179.7° |
| C7 | C10 | C18 | C17 | 179.6° | 179.7° |
| C7 | C10 | C14 | H12 | 0.1° | 0.2° |
| C7 | C10 | C18 | H15 | 0.4° | 0.2° |
| C10 | C7 | H9 | H8 | 118.8° | 119.9° |
| N6 | C11 | C12 | O13 | 179.3° | 180.0° |
| N6 | C11 | C12 | H11 | 129.3° | 65.1° |
| N6 | C11 | C12 | H21 | 9.5° | 54.9° |
| C11 | N6 | C3 | H3 | 171.3° | 179.6° |
| C11 | N6 | C7 | H9 | 8.9° | 25.9° |
| C11 | N6 | C7 | H8 | 128.1° | 146.0° |
| N6 | C11 | C12 | CL1 | 110.6° | 174.9° |
| C11 | C12 | H11 | H21 | 119.6° | 120.0° |
| C11 | C12 | H11 | CL1 | 120.8° | 120.0° |
| C11 | C12 | H21 | CL1 | 120.7° | 120.1° |
| O13 | C11 | C12 | H11 | 50.0° | 114.9° |
| O13 | C11 | C12 | H21 | 169.8° | 125.1° |
| O13 | C11 | C12 | CL1 | 70.1° | 5.1° |
| C10 | C14 | C15 | H12 | 180.0° | 179.9° |
| C10 | C14 | C15 | C16 | 0.3° | 0.1° |
| C14 | C10 | C18 | C17 | 0.4° | 0.1° |
| C10 | C14 | C15 | H13 | 179.7° | 180.0° |
| C14 | C10 | C18 | H15 | 179.6° | 180.0° |
| C14 | C10 | C7 | H9 | 156.7° | 154.0° |
| C14 | C10 | C7 | H8 | 37.5° | 34.0° |
| C14 | C15 | C16 | H13 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.3° | 0.0° |
| C15 | C14 | C10 | C18 | 0.6° | 0.1° |
| C14 | C15 | C16 | H14 | 179.7° | 179.9° |
| C15 | C16 | C17 | H14 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.5° | 0.0° |
| C15 | C16 | C17 | C19 | 180.0° | 179.9° |
| C16 | C15 | C14 | H12 | 179.7° | 180.0° |
| C16 | C17 | C18 | C19 | 179.5° | 179.9° |
| C16 | C17 | C18 | C10 | 0.2° | 0.0° |
| C16 | C17 | C19 | C20 | 136.3° | 0.0° |
| C16 | C17 | C19 | C24 | 43.8° | 179.7° |
| C17 | C16 | C15 | H13 | 179.7° | 179.9° |
| C16 | C17 | C18 | H15 | 179.8° | 179.9° |
| C17 | C18 | C10 | H15 | 180.0° | 179.9° |
| C18 | C17 | C19 | C20 | 44.2° | 180.0° |
| C18 | C17 | C19 | C24 | 135.7° | 0.4° |
| C18 | C17 | C16 | H14 | 179.5° | 179.9° |
| C10 | C18 | C17 | C19 | 179.7° | 180.0° |
| C18 | C10 | C14 | H12 | 179.4° | 180.0° |
| C18 | C10 | C7 | H9 | 22.6° | 25.8° |
| C18 | C10 | C7 | H8 | 141.8° | 145.8° |
| C17 | C19 | C20 | C24 | 179.9° | 179.7° |
| C17 | C19 | C20 | C21 | 179.9° | 180.0° |
| C17 | C19 | C24 | C23 | 179.9° | 179.7° |
| C19 | C17 | C16 | H14 | 0.0° | 0.0° |
| C19 | C17 | C18 | H15 | 0.3° | 0.1° |
| C17 | C19 | C20 | H16 | 0.1° | 0.1° |
| C17 | C19 | C24 | H20 | 0.1° | 0.0° |
| C19 | C20 | C21 | H16 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.3° | 0.1° |
| C20 | C19 | C24 | C23 | 0.1° | 0.6° |
| C19 | C20 | C21 | H17 | 179.7° | 180.0° |
| C20 | C19 | C24 | H20 | 180.0° | 179.7° |
| C20 | C21 | C22 | H17 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.1° | 0.1° |
| C21 | C20 | C19 | C24 | 0.2° | 0.3° |
| C20 | C21 | C22 | H18 | 179.9° | 180.0° |
| C21 | C22 | C23 | H18 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.1° | 0.4° |
| C22 | C21 | C20 | H16 | 179.7° | 180.0° |
| C21 | C22 | C23 | H19 | 179.9° | 179.9° |
| C22 | C23 | C24 | H19 | 180.0° | 179.7° |
| C22 | C23 | C24 | C19 | 0.2° | 0.6° |
| C23 | C22 | C21 | H17 | 179.9° | 180.0° |
| C22 | C23 | C24 | H20 | 179.8° | 179.7° |
| C23 | C24 | C19 | H20 | 180.0° | 179.7° |
| C24 | C23 | C22 | H18 | 179.9° | 179.7° |
| C24 | C19 | C20 | H16 | 179.8° | 179.8° |
| C19 | C24 | C23 | H19 | 179.8° | 179.7° |
| H11 | C12 | H21 | CL1 | 119.6° | 120.0° |
| H12 | C14 | C15 | H13 | 0.3° | 0.1° |
| H13 | C15 | C16 | H14 | 0.3° | 0.0° |
| H2 | C2 | C3 | H3 | 162.9° | 27.0° |
| H1 | C2 | C3 | H3 | 40.7° | 149.1° |
| H16 | C20 | C21 | H17 | 0.3° | 0.1° |
| H17 | C21 | C22 | H18 | 0.1° | 0.1° |
| H18 | C22 | C23 | H19 | 0.2° | 0.0° |
| H19 | C23 | C24 | H20 | 0.2° | 0.0° |
| H3 | C3 | C4 | H5 | 164.3° | 168.1° |
| H3 | C3 | C4 | H4 | 41.3° | 46.6° |
| H5 | C4 | C5 | H7 | 24.1° | 41.5° |
| H5 | C4 | C5 | H6 | 145.4° | 164.8° |
| H4 | C4 | C5 | H7 | 98.9° | 80.0° |
| H4 | C4 | C5 | H6 | 22.4° | 43.3° |
