A1ERF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL22 | C16 | sing | 1.74Å | 1.78Å | |
| C17 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.37Å | 1.43Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.56Å | |
| C16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C14 | doub | 1.40Å | 1.37Å | Aromatic |
| O21 | C19 | doub | 1.21Å | 1.16Å | |
| C19 | N6 | sing | 1.35Å | 1.48Å | |
| C15 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.41Å | 1.40Å | Aromatic |
| C14 | C10 | sing | 1.47Å | 1.33Å | Aromatic |
| C4 | C5 | sing | 1.54Å | 1.64Å | |
| C4 | C3 | sing | 1.54Å | 1.68Å | |
| N6 | C7 | sing | 1.46Å | 1.48Å | |
| N6 | C3 | sing | 1.47Å | 1.39Å | |
| C13 | N12 | sing | 1.38Å | 1.44Å | Aromatic |
| C7 | C10 | sing | 1.51Å | 1.61Å | |
| C10 | C11 | doub | 1.34Å | 1.33Å | Aromatic |
| C5 | S1 | sing | 1.83Å | 1.65Å | |
| C3 | C2 | sing | 1.55Å | 1.50Å | |
| N12 | C11 | sing | 1.37Å | 1.38Å | Aromatic |
| C2 | S1 | sing | 1.83Å | 1.63Å | |
| O8 | S1 | doub | 1.42Å | 1.47Å | |
| S1 | O9 | doub | 1.42Å | 1.45Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| N12 | H17 | sing | 0.97Å | 1.00Å | |
| C20 | CL1 | sing | 1.80Å | 1.87Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL22 | C16 | C17 | 120.0° | 119.8° |
| CL22 | C16 | C15 | 118.2° | 119.7° |
| C16 | C17 | C18 | 118.4° | 120.6° |
| C17 | C16 | C15 | 121.8° | 120.6° |
| C16 | C17 | H3 | 120.8° | 119.7° |
| C17 | C18 | C14 | 119.3° | 119.8° |
| C18 | C17 | H3 | 120.8° | 119.8° |
| C17 | C18 | H4 | 120.4° | 120.1° |
| C20 | C19 | O21 | 119.4° | 120.0° |
| C20 | C19 | N6 | 116.2° | 120.0° |
| C19 | C20 | H7 | 109.3° | 109.4° |
| C19 | C20 | H8 | 109.3° | 109.5° |
| C19 | C20 | CL1 | 110.2° | 109.5° |
| C16 | C15 | C13 | 118.7° | 119.8° |
| C16 | C15 | H2 | 120.7° | 120.2° |
| C18 | C14 | C13 | 122.6° | 120.0° |
| C18 | C14 | C10 | 133.7° | 134.0° |
| C14 | C18 | H4 | 120.3° | 120.1° |
| O21 | C19 | N6 | 124.5° | 120.1° |
| C19 | N6 | C7 | 117.2° | 120.0° |
| C19 | N6 | C3 | 124.3° | 120.0° |
| C15 | C13 | C14 | 119.2° | 119.4° |
| C15 | C13 | N12 | 132.2° | 133.5° |
| C13 | C15 | H2 | 120.6° | 120.1° |
| C13 | C14 | C10 | 103.7° | 106.0° |
| C14 | C13 | N12 | 108.6° | 107.1° |
| C14 | C10 | C7 | 120.4° | 126.5° |
| C14 | C10 | C11 | 115.7° | 107.0° |
| C5 | C4 | C3 | 101.8° | 108.7° |
| C4 | C5 | S1 | 107.1° | 105.1° |
| C5 | C4 | H11 | 111.3° | 109.7° |
| C5 | C4 | H12 | 111.4° | 109.7° |
| C4 | C5 | H13 | 110.1° | 110.3° |
| C4 | C5 | H14 | 110.1° | 110.4° |
| C4 | C3 | N6 | 107.4° | 110.1° |
| C4 | C3 | C2 | 109.2° | 106.6° |
| C4 | C3 | H10 | 105.8° | 110.0° |
| C3 | C4 | H11 | 111.3° | 109.7° |
| C3 | C4 | H12 | 111.4° | 109.6° |
| C7 | N6 | C3 | 118.5° | 120.0° |
| N6 | C7 | C10 | 111.0° | 109.5° |
| N6 | C7 | H15 | 109.1° | 109.5° |
| N6 | C7 | H16 | 109.1° | 109.5° |
| N6 | C3 | C2 | 116.7° | 110.0° |
| N6 | C3 | H10 | 109.4° | 110.0° |
| C13 | N12 | C11 | 105.3° | 109.9° |
| C13 | N12 | H17 | 127.4° | 125.0° |
| C7 | C10 | C11 | 123.9° | 126.5° |
| C10 | C7 | H15 | 109.1° | 109.5° |
| C10 | C7 | H16 | 109.1° | 109.4° |
| C10 | C11 | N12 | 106.7° | 109.9° |
| C10 | C11 | H1 | 126.7° | 125.0° |
| C5 | S1 | C2 | 106.0° | 97.0° |
| C5 | S1 | O8 | 107.4° | 109.3° |
| C5 | S1 | O9 | 107.2° | 109.3° |
| S1 | C5 | H13 | 110.1° | 110.3° |
| S1 | C5 | H14 | 110.1° | 110.3° |
| C3 | C2 | S1 | 104.5° | 102.6° |
| C3 | C2 | H5 | 110.7° | 110.8° |
| C3 | C2 | H6 | 110.7° | 110.9° |
| C2 | C3 | H10 | 107.8° | 110.0° |
| N12 | C11 | H1 | 126.6° | 125.0° |
| C11 | N12 | H17 | 127.4° | 125.1° |
| C2 | S1 | O8 | 106.8° | 109.4° |
| C2 | S1 | O9 | 109.3° | 109.4° |
| S1 | C2 | H5 | 110.7° | 110.8° |
| S1 | C2 | H6 | 110.7° | 110.8° |
| O8 | S1 | O9 | 119.4° | 120.0° |
| H5 | C2 | H6 | 109.5° | 110.7° |
| H7 | C20 | H8 | 109.5° | 109.5° |
| H7 | C20 | CL1 | 109.3° | 109.5° |
| H8 | C20 | CL1 | 109.3° | 109.5° |
| H11 | C4 | H12 | 109.5° | 109.5° |
| H13 | C5 | H14 | 109.4° | 110.3° |
| H15 | C7 | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL22 | C16 | C17 | C15 | 179.9° | 180.0° |
| CL22 | C16 | C17 | C18 | 179.9° | 180.0° |
| CL22 | C16 | C15 | C13 | 179.9° | 180.0° |
| CL22 | C16 | C15 | H2 | 0.1° | 0.1° |
| CL22 | C16 | C17 | H3 | 0.1° | 0.0° |
| C16 | C17 | C18 | H3 | 180.0° | 179.9° |
| C16 | C17 | C18 | C14 | 0.1° | 0.0° |
| C17 | C16 | C15 | C13 | 0.0° | 0.1° |
| C17 | C16 | C15 | H2 | 180.0° | 179.9° |
| C16 | C17 | C18 | H4 | 179.9° | 179.9° |
| C18 | C17 | C16 | C15 | 0.0° | 0.1° |
| C17 | C18 | C14 | H4 | 180.0° | 179.9° |
| C17 | C18 | C14 | C13 | 0.3° | 0.0° |
| C17 | C18 | C14 | C10 | 179.9° | 180.0° |
| C20 | C19 | O21 | N6 | 178.8° | 179.9° |
| C20 | C19 | N6 | C7 | 0.6° | 5.3° |
| C20 | C19 | N6 | C3 | 177.4° | 174.8° |
| C19 | C20 | H7 | H8 | 119.7° | 120.0° |
| C19 | C20 | H7 | CL1 | 120.7° | 120.0° |
| C19 | C20 | H8 | CL1 | 120.7° | 120.0° |
| C16 | C15 | C13 | H2 | 180.0° | 180.0° |
| C16 | C15 | C13 | C14 | 0.3° | 0.0° |
| C16 | C15 | C13 | N12 | 179.9° | 180.0° |
| C15 | C16 | C17 | H3 | 180.0° | 180.0° |
| C18 | C14 | C13 | C15 | 0.4° | 0.1° |
| C18 | C14 | C13 | C10 | 179.8° | 179.9° |
| C18 | C14 | C13 | N12 | 179.7° | 180.0° |
| C18 | C14 | C10 | C7 | 0.1° | 0.4° |
| C18 | C14 | C10 | C11 | 179.2° | 179.9° |
| C14 | C18 | C17 | H3 | 179.9° | 180.0° |
| O21 | C19 | N6 | C7 | 178.2° | 174.8° |
| O21 | C19 | N6 | C3 | 3.7° | 5.1° |
| O21 | C19 | C20 | H7 | 44.1° | 124.8° |
| O21 | C19 | C20 | H8 | 163.9° | 115.2° |
| O21 | C19 | C20 | CL1 | 76.0° | 4.8° |
| C19 | N6 | C3 | C4 | 54.4° | 61.8° |
| C19 | N6 | C7 | C3 | 178.1° | 179.9° |
| C19 | N6 | C7 | C10 | 129.2° | 90.1° |
| C19 | N6 | C3 | C2 | 68.5° | 55.5° |
| N6 | C19 | C20 | H7 | 134.8° | 55.2° |
| N6 | C19 | C20 | H8 | 15.1° | 64.9° |
| C19 | N6 | C3 | H10 | 168.9° | 176.8° |
| C19 | N6 | C7 | H15 | 9.0° | 30.0° |
| C19 | N6 | C7 | H16 | 110.5° | 150.0° |
| N6 | C19 | C20 | CL1 | 105.0° | 175.1° |
| C15 | C13 | C14 | N12 | 179.9° | 180.0° |
| C15 | C13 | C14 | C10 | 179.7° | 180.0° |
| C15 | C13 | N12 | C11 | 179.8° | 180.0° |
| C15 | C13 | N12 | H17 | 0.2° | 0.1° |
| C13 | C14 | C10 | C7 | 179.8° | 179.7° |
| C13 | C14 | C10 | C11 | 0.7° | 0.0° |
| C14 | C13 | N12 | C11 | 0.4° | 0.0° |
| C14 | C13 | C15 | H2 | 179.7° | 180.0° |
| C13 | C14 | C18 | H4 | 179.7° | 180.0° |
| C14 | C13 | N12 | H17 | 179.6° | 180.0° |
| C14 | C10 | C7 | N6 | 102.1° | 79.6° |
| C10 | C14 | C13 | N12 | 0.1° | 0.0° |
| C14 | C10 | C7 | C11 | 179.0° | 179.6° |
| C14 | C10 | C11 | N12 | 0.9° | 0.0° |
| C14 | C10 | C11 | H1 | 179.0° | 180.0° |
| C10 | C14 | C18 | H4 | 0.1° | 0.1° |
| C14 | C10 | C7 | H15 | 18.1° | 160.3° |
| C14 | C10 | C7 | H16 | 137.6° | 40.3° |
| C5 | C4 | C3 | H11 | 118.8° | 119.9° |
| C5 | C4 | C3 | H12 | 118.8° | 119.9° |
| C5 | C4 | C3 | N6 | 155.3° | 166.5° |
| C4 | C5 | S1 | H13 | 119.6° | 118.9° |
| C4 | C5 | S1 | H14 | 119.6° | 118.9° |
| C5 | C4 | C3 | C2 | 27.9° | 47.2° |
| C4 | C5 | S1 | C2 | 10.9° | 2.2° |
| C4 | C5 | S1 | O8 | 124.8° | 111.3° |
| C4 | C5 | S1 | O9 | 105.8° | 115.6° |
| C5 | C4 | C3 | H10 | 88.0° | 72.1° |
| C5 | C4 | H11 | H12 | 123.6° | 120.4° |
| C4 | C5 | H13 | H14 | 121.1° | 122.2° |
| C4 | C3 | N6 | C7 | 123.6° | 118.2° |
| C4 | C3 | N6 | C2 | 122.9° | 117.2° |
| C4 | C3 | N6 | H10 | 114.4° | 121.4° |
| C3 | C4 | C5 | S1 | 8.6° | 27.9° |
| C4 | C3 | C2 | H10 | 114.5° | 119.3° |
| C4 | C3 | C2 | S1 | 35.1° | 42.4° |
| C4 | C3 | C2 | H5 | 154.3° | 160.7° |
| C4 | C3 | C2 | H6 | 84.1° | 75.9° |
| C3 | C4 | H11 | H12 | 123.5° | 120.4° |
| C3 | C4 | C5 | H13 | 128.3° | 146.8° |
| C3 | C4 | C5 | H14 | 111.0° | 91.0° |
| N6 | C7 | C10 | H15 | 120.2° | 120.0° |
| N6 | C7 | C10 | H16 | 120.2° | 119.9° |
| N6 | C7 | C10 | C11 | 78.8° | 100.0° |
| C7 | N6 | C3 | C2 | 113.5° | 124.6° |
| C7 | N6 | C3 | H10 | 9.1° | 3.3° |
| N6 | C7 | H15 | H16 | 119.3° | 120.0° |
| C3 | N6 | C7 | C10 | 48.9° | 90.0° |
| N6 | C3 | C2 | H10 | 123.5° | 121.4° |
| N6 | C3 | C2 | S1 | 157.1° | 161.8° |
| N6 | C3 | C2 | H5 | 83.7° | 79.9° |
| N6 | C3 | C2 | H6 | 37.9° | 43.4° |
| N6 | C3 | C4 | H11 | 86.0° | 46.6° |
| N6 | C3 | C4 | H12 | 36.5° | 73.6° |
| C3 | N6 | C7 | H15 | 169.1° | 150.0° |
| C3 | N6 | C7 | H16 | 71.3° | 29.9° |
| C13 | N12 | C11 | C10 | 0.8° | 0.0° |
| C13 | N12 | C11 | H17 | 180.0° | 179.9° |
| C13 | N12 | C11 | H1 | 179.2° | 180.0° |
| N12 | C13 | C15 | H2 | 0.1° | 0.1° |
| C7 | C10 | C11 | N12 | 180.0° | 179.7° |
| C7 | C10 | C11 | H1 | 0.0° | 0.3° |
| C10 | C7 | H15 | H16 | 119.3° | 120.0° |
| C10 | C11 | N12 | H1 | 180.0° | 180.0° |
| C11 | C10 | C7 | H15 | 160.9° | 20.1° |
| C11 | C10 | C7 | H16 | 41.4° | 140.1° |
| C10 | C11 | N12 | H17 | 179.2° | 180.0° |
| C5 | S1 | C2 | C3 | 28.4° | 23.2° |
| C5 | S1 | C2 | O8 | 114.3° | 113.4° |
| C5 | S1 | C2 | O9 | 115.2° | 113.4° |
| C5 | S1 | O8 | O9 | 122.1° | 127.4° |
| C5 | S1 | C2 | H5 | 147.6° | 141.5° |
| C5 | S1 | C2 | H6 | 90.8° | 95.3° |
| S1 | C5 | C4 | H11 | 127.4° | 91.9° |
| S1 | C5 | C4 | H12 | 110.1° | 147.8° |
| S1 | C5 | H13 | H14 | 121.1° | 122.2° |
| C3 | C2 | S1 | H5 | 119.2° | 118.3° |
| C3 | C2 | S1 | H6 | 119.2° | 118.4° |
| C3 | C2 | S1 | O8 | 142.7° | 136.6° |
| C3 | C2 | S1 | O9 | 86.8° | 90.2° |
| C3 | C2 | H5 | H6 | 122.3° | 123.5° |
| C2 | C3 | C4 | H11 | 146.6° | 72.7° |
| C2 | C3 | C4 | H12 | 90.9° | 167.0° |
| C2 | S1 | O8 | O9 | 124.5° | 127.5° |
| S1 | C2 | H5 | H6 | 122.3° | 123.3° |
| S1 | C2 | C3 | H10 | 79.4° | 76.9° |
| C2 | S1 | C5 | H13 | 108.7° | 121.1° |
| C2 | S1 | C5 | H14 | 130.5° | 116.8° |
| O8 | S1 | C2 | H5 | 98.1° | 105.1° |
| O8 | S1 | C2 | H6 | 23.5° | 18.1° |
| O8 | S1 | C5 | H13 | 5.2° | 7.6° |
| O8 | S1 | C5 | H14 | 115.5° | 129.8° |
| O9 | S1 | C2 | H5 | 32.3° | 28.1° |
| O9 | S1 | C2 | H6 | 153.9° | 151.4° |
| O9 | S1 | C5 | H13 | 134.6° | 125.5° |
| O9 | S1 | C5 | H14 | 13.9° | 3.4° |
| H1 | C11 | N12 | H17 | 0.8° | 0.1° |
| H3 | C17 | C18 | H4 | 0.1° | 0.0° |
| H5 | C2 | C3 | H10 | 39.8° | 41.4° |
| H6 | C2 | C3 | H10 | 161.4° | 164.8° |
| H7 | C20 | H8 | CL1 | 119.6° | 120.0° |
| H10 | C3 | C4 | H11 | 30.8° | 168.0° |
| H10 | C3 | C4 | H12 | 153.3° | 47.8° |
| H11 | C4 | C5 | H13 | 113.0° | 26.9° |
| H11 | C4 | C5 | H14 | 7.7° | 149.1° |
| H12 | C4 | C5 | H13 | 9.5° | 93.3° |
| H12 | C4 | C5 | H14 | 130.2° | 28.8° |
