A1IYX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O25 | C19 | sing | 1.36Å | 1.40Å | |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| O21 | C20 | sing | 1.36Å | 1.41Å | |
| O21 | C22 | sing | 1.43Å | 1.40Å | |
| C18 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.47Å | 1.52Å | |
| C17 | C24 | doub | 1.40Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C14 | doub | 1.36Å | 1.32Å | |
| O13 | C12 | doub | 1.22Å | 1.19Å | |
| C14 | C12 | sing | 1.47Å | 1.57Å | |
| C14 | S15 | sing | 1.77Å | 1.65Å | |
| C12 | N11 | sing | 1.32Å | 1.65Å | |
| S15 | C10 | sing | 1.77Å | 1.68Å | |
| N11 | C10 | sing | 1.37Å | 1.53Å | |
| C10 | N09 | doub | 1.31Å | 1.26Å | |
| N09 | C06 | sing | 1.37Å | 1.45Å | |
| C07 | C06 | doub | 1.40Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.40Å | Aromatic |
| C08 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C03 | O02 | sing | 1.36Å | 1.41Å | |
| O02 | C01 | sing | 1.43Å | 1.41Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.08Å | 1.08Å | |
| O25 | H17 | sing | 0.97Å | 0.95Å | |
| N11 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O25 | C19 | C18 | 119.3° | 120.0° |
| O25 | C19 | C20 | 120.4° | 119.9° |
| C19 | O25 | H17 | 109.5° | 114.0° |
| C18 | C19 | C20 | 120.3° | 120.1° |
| C19 | C18 | C17 | 119.5° | 119.8° |
| C19 | C18 | H10 | 120.3° | 120.1° |
| C19 | C20 | O21 | 119.5° | 119.9° |
| C19 | C20 | C23 | 120.0° | 120.2° |
| C20 | O21 | C22 | 115.3° | 117.0° |
| O21 | C20 | C23 | 120.5° | 119.9° |
| O21 | C22 | H11 | 109.5° | 109.5° |
| O21 | C22 | H12 | 109.4° | 109.4° |
| O21 | C22 | H13 | 109.4° | 109.4° |
| C18 | C17 | C16 | 116.3° | 120.1° |
| C18 | C17 | C24 | 120.7° | 119.8° |
| C17 | C18 | H10 | 120.2° | 120.2° |
| C20 | C23 | C24 | 119.9° | 120.2° |
| C20 | C23 | H14 | 120.0° | 119.9° |
| C16 | C17 | C24 | 123.1° | 120.1° |
| C17 | C16 | C14 | 130.1° | 120.0° |
| C17 | C16 | H8 | 114.9° | 120.0° |
| C17 | C24 | C23 | 119.6° | 119.9° |
| C17 | C24 | H15 | 120.2° | 120.1° |
| C24 | C23 | H14 | 120.1° | 119.9° |
| C23 | C24 | H15 | 120.2° | 120.0° |
| C16 | C14 | C12 | 118.4° | 127.7° |
| C16 | C14 | S15 | 132.9° | 127.7° |
| C14 | C16 | H8 | 115.0° | 120.0° |
| O13 | C12 | C14 | 126.3° | 122.3° |
| O13 | C12 | N11 | 125.4° | 122.4° |
| C12 | C14 | S15 | 108.7° | 104.5° |
| C14 | C12 | N11 | 108.3° | 115.3° |
| C14 | S15 | C10 | 105.4° | 94.8° |
| C12 | N11 | C10 | 109.1° | 118.7° |
| C12 | N11 | H9 | 125.5° | 120.6° |
| S15 | C10 | N11 | 108.6° | 106.7° |
| S15 | C10 | N09 | 132.0° | 126.7° |
| N11 | C10 | N09 | 119.4° | 126.6° |
| C10 | N11 | H9 | 125.5° | 120.7° |
| C10 | N09 | C06 | 127.8° | 120.0° |
| N09 | C06 | C07 | 119.6° | 120.1° |
| N09 | C06 | C05 | 119.8° | 120.1° |
| C06 | C07 | C08 | 119.4° | 119.9° |
| C07 | C06 | C05 | 120.5° | 119.8° |
| C06 | C07 | H6 | 120.3° | 120.1° |
| C07 | C08 | C03 | 120.6° | 120.1° |
| C08 | C07 | H6 | 120.3° | 120.0° |
| C07 | C08 | H7 | 119.7° | 119.9° |
| C06 | C05 | C04 | 120.0° | 119.9° |
| C06 | C05 | H5 | 120.0° | 120.1° |
| C08 | C03 | C04 | 119.9° | 120.2° |
| C08 | C03 | O02 | 119.9° | 119.9° |
| C03 | C08 | H7 | 119.7° | 120.0° |
| C05 | C04 | C03 | 119.6° | 120.1° |
| C05 | C04 | H4 | 120.2° | 120.0° |
| C04 | C05 | H5 | 120.0° | 120.0° |
| C04 | C03 | O02 | 120.2° | 119.9° |
| C03 | C04 | H4 | 120.2° | 119.9° |
| C03 | O02 | C01 | 116.1° | 117.0° |
| O02 | C01 | H1 | 109.5° | 109.5° |
| O02 | C01 | H2 | 109.4° | 109.4° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H11 | C22 | H12 | 109.5° | 109.5° |
| H11 | C22 | H13 | 109.4° | 109.5° |
| H12 | C22 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O25 | C19 | C18 | C20 | 179.9° | 179.9° |
| O25 | C19 | C20 | O21 | 0.1° | 0.0° |
| O25 | C19 | C18 | C17 | 179.9° | 180.0° |
| O25 | C19 | C20 | C23 | 179.9° | 179.9° |
| O25 | C19 | C18 | H10 | 0.1° | 0.1° |
| C18 | C19 | C20 | O21 | 179.9° | 180.0° |
| C19 | C18 | C17 | H10 | 180.0° | 180.0° |
| C18 | C19 | C20 | C23 | 0.0° | 0.0° |
| C19 | C18 | C17 | C16 | 179.7° | 180.0° |
| C19 | C18 | C17 | C24 | 0.2° | 0.2° |
| C18 | C19 | O25 | H17 | 180.0° | 90.1° |
| C19 | C20 | O21 | C23 | 179.9° | 180.0° |
| C19 | C20 | O21 | C22 | 167.9° | 180.0° |
| C20 | C19 | C18 | C17 | 0.0° | 0.1° |
| C19 | C20 | C23 | C24 | 0.4° | 0.3° |
| C20 | C19 | C18 | H10 | 179.9° | 180.0° |
| C19 | C20 | C23 | H14 | 179.6° | 179.9° |
| C20 | C19 | O25 | H17 | 0.1° | 90.0° |
| O21 | C20 | C23 | C24 | 179.7° | 179.7° |
| C20 | O21 | C22 | H11 | 180.0° | 180.0° |
| C20 | O21 | C22 | H12 | 60.0° | 60.0° |
| C20 | O21 | C22 | H13 | 60.0° | 60.0° |
| O21 | C20 | C23 | H14 | 0.3° | 0.0° |
| C22 | O21 | C20 | C23 | 12.2° | 0.1° |
| O21 | C22 | H11 | H12 | 120.0° | 120.0° |
| O21 | C22 | H11 | H13 | 120.0° | 120.0° |
| O21 | C22 | H12 | H13 | 120.0° | 120.0° |
| C18 | C17 | C16 | C24 | 180.0° | 179.8° |
| C18 | C17 | C24 | C23 | 0.6° | 0.5° |
| C18 | C17 | C16 | C14 | 176.0° | 158.2° |
| C18 | C17 | C16 | H8 | 3.9° | 21.8° |
| C18 | C17 | C24 | H15 | 179.4° | 179.7° |
| C20 | C23 | C24 | C17 | 0.6° | 0.6° |
| C20 | C23 | C24 | H14 | 180.0° | 179.7° |
| C20 | C23 | C24 | H15 | 179.4° | 179.7° |
| C16 | C17 | C24 | C23 | 179.4° | 179.7° |
| C17 | C16 | C14 | H8 | 180.0° | 180.0° |
| C17 | C16 | C14 | C12 | 170.3° | 172.4° |
| C17 | C16 | C14 | S15 | 10.5° | 7.5° |
| C16 | C17 | C18 | H10 | 0.2° | 0.0° |
| C16 | C17 | C24 | H15 | 0.6° | 0.0° |
| C17 | C24 | C23 | H15 | 180.0° | 179.7° |
| C24 | C17 | C16 | C14 | 4.0° | 22.0° |
| C24 | C17 | C16 | H8 | 176.0° | 157.9° |
| C24 | C17 | C18 | H10 | 179.8° | 179.7° |
| C17 | C24 | C23 | H14 | 179.4° | 179.7° |
| C16 | C14 | C12 | O13 | 1.5° | 0.1° |
| C16 | C14 | C12 | S15 | 179.4° | 179.9° |
| C16 | C14 | C12 | N11 | 179.4° | 180.0° |
| C16 | C14 | S15 | C10 | 178.8° | 179.9° |
| O13 | C12 | C14 | N11 | 179.2° | 179.9° |
| O13 | C12 | C14 | S15 | 179.2° | 179.8° |
| O13 | C12 | N11 | C10 | 179.6° | 180.0° |
| O13 | C12 | N11 | H9 | 0.3° | 0.0° |
| C12 | C14 | S15 | C10 | 0.4° | 0.2° |
| C14 | C12 | N11 | C10 | 0.4° | 0.1° |
| C12 | C14 | C16 | H8 | 9.7° | 7.5° |
| C14 | C12 | N11 | H9 | 179.5° | 179.9° |
| S15 | C14 | C12 | N11 | 0.0° | 0.1° |
| C14 | S15 | C10 | N11 | 0.7° | 0.2° |
| C14 | S15 | C10 | N09 | 179.5° | 180.0° |
| S15 | C14 | C16 | H8 | 169.5° | 172.6° |
| C12 | N11 | C10 | S15 | 0.7° | 0.2° |
| C12 | N11 | C10 | H9 | 180.0° | 180.0° |
| C12 | N11 | C10 | N09 | 179.4° | 180.0° |
| S15 | C10 | N11 | N09 | 179.9° | 179.7° |
| S15 | C10 | N09 | C06 | 1.0° | 0.4° |
| S15 | C10 | N11 | H9 | 179.3° | 179.8° |
| N11 | C10 | N09 | C06 | 178.9° | 180.0° |
| C10 | N09 | C06 | C07 | 53.6° | 45.0° |
| C10 | N09 | C06 | C05 | 129.1° | 135.0° |
| N09 | C10 | N11 | H9 | 0.6° | 0.1° |
| N09 | C06 | C07 | C05 | 177.3° | 179.9° |
| N09 | C06 | C07 | C08 | 178.8° | 179.7° |
| N09 | C06 | C05 | C04 | 178.5° | 180.0° |
| N09 | C06 | C05 | H5 | 1.5° | 0.0° |
| N09 | C06 | C07 | H6 | 1.2° | 0.1° |
| C06 | C07 | C08 | H6 | 180.0° | 179.7° |
| C06 | C07 | C08 | C03 | 0.7° | 0.6° |
| C07 | C06 | C05 | C04 | 1.3° | 0.0° |
| C07 | C06 | C05 | H5 | 178.7° | 180.0° |
| C06 | C07 | C08 | H7 | 179.3° | 180.0° |
| C08 | C07 | C06 | C05 | 1.5° | 0.2° |
| C07 | C08 | C03 | H7 | 180.0° | 179.4° |
| C07 | C08 | C03 | C04 | 0.3° | 0.6° |
| C07 | C08 | C03 | O02 | 179.6° | 179.7° |
| C06 | C05 | C04 | H5 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 0.2° | 0.0° |
| C06 | C05 | C04 | H4 | 179.8° | 180.0° |
| C05 | C06 | C07 | H6 | 178.5° | 180.0° |
| C08 | C03 | C04 | C05 | 0.5° | 0.3° |
| C08 | C03 | C04 | O02 | 179.9° | 179.7° |
| C08 | C03 | O02 | C01 | 19.0° | 0.3° |
| C08 | C03 | C04 | H4 | 179.5° | 179.7° |
| C03 | C08 | C07 | H6 | 179.3° | 179.7° |
| C05 | C04 | C03 | H4 | 180.0° | 180.0° |
| C05 | C04 | C03 | O02 | 179.4° | 180.0° |
| C04 | C03 | O02 | C01 | 161.0° | 180.0° |
| C03 | C04 | C05 | H5 | 179.8° | 180.0° |
| C04 | C03 | C08 | H7 | 179.7° | 180.0° |
| C03 | O02 | C01 | H1 | 180.0° | 180.0° |
| C03 | O02 | C01 | H2 | 60.0° | 60.0° |
| C03 | O02 | C01 | H3 | 60.0° | 60.0° |
| O02 | C03 | C04 | H4 | 0.6° | 0.0° |
| O02 | C03 | C08 | H7 | 0.4° | 0.3° |
| O02 | C01 | H1 | H2 | 120.0° | 120.0° |
| O02 | C01 | H1 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H3 | 120.0° | 119.9° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C04 | C05 | H5 | 0.2° | 0.0° |
| H6 | C07 | C08 | H7 | 0.7° | 0.3° |
| H11 | C22 | H12 | H13 | 120.0° | 120.0° |
| H14 | C23 | C24 | H15 | 0.6° | 0.1° |
