A1IYU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O05 | C04 | sing | 1.36Å | 1.39Å | |
| C04 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| O02 | C03 | sing | 1.36Å | 1.40Å | |
| O02 | C01 | sing | 1.43Å | 1.40Å | |
| C06 | C07 | sing | 1.40Å | 1.38Å | Aromatic |
| C03 | C09 | doub | 1.39Å | 1.38Å | Aromatic |
| C07 | C10 | sing | 1.47Å | 1.51Å | |
| C07 | C08 | doub | 1.40Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.32Å | |
| O16 | C15 | doub | 1.22Å | 1.20Å | |
| C11 | C15 | sing | 1.47Å | 1.57Å | |
| C11 | S12 | sing | 1.77Å | 1.66Å | |
| C15 | N14 | sing | 1.32Å | 1.64Å | |
| S12 | C13 | sing | 1.77Å | 1.68Å | |
| N14 | C13 | sing | 1.37Å | 1.53Å | |
| C13 | N17 | doub | 1.31Å | 1.25Å | |
| N17 | C18 | sing | 1.37Å | 1.44Å | |
| C20 | C19 | sing | 1.51Å | 1.53Å | |
| C18 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C24 | sing | 1.40Å | 1.38Å | Aromatic |
| C19 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.08Å | 1.08Å | |
| O05 | H17 | sing | 0.97Å | 0.95Å | |
| N14 | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O05 | C04 | C06 | 120.7° | 119.9° |
| O05 | C04 | C03 | 118.8° | 120.0° |
| C04 | O05 | H17 | 109.5° | 113.9° |
| C06 | C04 | C03 | 120.5° | 120.1° |
| C04 | C06 | C07 | 118.2° | 119.8° |
| C04 | C06 | H6 | 120.9° | 120.2° |
| C04 | C03 | O02 | 119.3° | 119.9° |
| C04 | C03 | C09 | 120.5° | 120.2° |
| C03 | O02 | C01 | 114.7° | 117.0° |
| O02 | C03 | C09 | 120.1° | 119.9° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| O02 | C01 | H4 | 109.5° | 109.5° |
| O02 | C01 | H5 | 109.5° | 109.5° |
| C06 | C07 | C10 | 117.3° | 120.1° |
| C06 | C07 | C08 | 121.6° | 119.8° |
| C07 | C06 | H6 | 120.9° | 120.1° |
| C03 | C09 | C08 | 119.3° | 120.2° |
| C03 | C09 | H8 | 120.3° | 119.9° |
| C10 | C07 | C08 | 121.1° | 120.1° |
| C07 | C10 | C11 | 129.1° | 120.0° |
| C07 | C10 | H1 | 115.5° | 120.0° |
| C07 | C08 | C09 | 119.8° | 120.0° |
| C07 | C08 | H7 | 120.1° | 120.0° |
| C09 | C08 | H7 | 120.1° | 120.0° |
| C08 | C09 | H8 | 120.4° | 119.9° |
| C10 | C11 | C15 | 116.7° | 127.7° |
| C10 | C11 | S12 | 133.4° | 127.7° |
| C11 | C10 | H1 | 115.4° | 120.0° |
| O16 | C15 | C11 | 127.3° | 122.4° |
| O16 | C15 | N14 | 125.1° | 122.3° |
| C15 | C11 | S12 | 109.8° | 104.5° |
| C11 | C15 | N14 | 107.6° | 115.3° |
| C11 | S12 | C13 | 103.5° | 94.7° |
| C15 | N14 | C13 | 109.3° | 118.7° |
| C15 | N14 | H2 | 125.3° | 120.6° |
| S12 | C13 | N14 | 109.7° | 106.7° |
| S12 | C13 | N17 | 132.5° | 126.7° |
| N14 | C13 | N17 | 117.7° | 126.6° |
| C13 | N14 | H2 | 125.4° | 120.7° |
| C13 | N17 | C18 | 125.6° | 120.0° |
| N17 | C18 | C19 | 118.7° | 120.2° |
| N17 | C18 | C24 | 120.5° | 120.2° |
| C20 | C19 | C18 | 121.5° | 120.1° |
| C20 | C19 | C21 | 118.5° | 120.1° |
| C19 | C20 | H9 | 109.5° | 109.5° |
| C19 | C20 | H10 | 109.5° | 109.5° |
| C19 | C20 | H11 | 109.5° | 109.4° |
| C19 | C18 | C24 | 120.8° | 119.7° |
| C18 | C19 | C21 | 120.1° | 119.8° |
| C18 | C24 | C23 | 118.8° | 119.8° |
| C18 | C24 | H15 | 120.6° | 120.1° |
| C19 | C21 | C22 | 119.4° | 120.2° |
| C19 | C21 | H12 | 120.3° | 119.9° |
| C24 | C23 | C22 | 120.9° | 120.2° |
| C24 | C23 | H14 | 119.5° | 119.9° |
| C23 | C24 | H15 | 120.6° | 120.1° |
| C21 | C22 | C23 | 120.0° | 120.3° |
| C22 | C21 | H12 | 120.3° | 119.9° |
| C21 | C22 | H13 | 120.0° | 119.8° |
| C23 | C22 | H13 | 120.0° | 119.9° |
| C22 | C23 | H14 | 119.6° | 119.9° |
| H3 | C01 | H4 | 109.4° | 109.5° |
| H3 | C01 | H5 | 109.5° | 109.4° |
| H4 | C01 | H5 | 109.4° | 109.4° |
| H9 | C20 | H10 | 109.5° | 109.5° |
| H9 | C20 | H11 | 109.5° | 109.5° |
| H10 | C20 | H11 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O05 | C04 | C06 | C03 | 178.8° | 179.9° |
| O05 | C04 | C03 | O02 | 1.6° | 0.2° |
| O05 | C04 | C06 | C07 | 179.2° | 179.9° |
| O05 | C04 | C03 | C09 | 179.7° | 180.0° |
| O05 | C04 | C06 | H6 | 0.8° | 0.1° |
| C06 | C04 | C03 | O02 | 179.6° | 179.7° |
| C04 | C06 | C07 | H6 | 180.0° | 180.0° |
| C06 | C04 | C03 | C09 | 0.9° | 0.1° |
| C04 | C06 | C07 | C10 | 179.9° | 180.0° |
| C04 | C06 | C07 | C08 | 0.1° | 0.1° |
| C06 | C04 | O05 | H17 | 180.0° | 90.0° |
| C04 | C03 | O02 | C09 | 178.7° | 179.8° |
| C04 | C03 | O02 | C01 | 156.4° | 179.8° |
| C03 | C04 | C06 | C07 | 0.4° | 0.0° |
| C04 | C03 | C09 | C08 | 0.8° | 0.1° |
| C03 | C04 | C06 | H6 | 179.6° | 180.0° |
| C04 | C03 | C09 | H8 | 179.2° | 180.0° |
| C03 | C04 | O05 | H17 | 1.2° | 90.1° |
| O02 | C03 | C09 | C08 | 179.5° | 179.7° |
| C03 | O02 | C01 | H3 | 180.0° | 180.0° |
| C03 | O02 | C01 | H4 | 60.0° | 60.0° |
| C03 | O02 | C01 | H5 | 60.0° | 60.0° |
| O02 | C03 | C09 | H8 | 0.6° | 0.2° |
| C01 | O02 | C03 | C09 | 24.9° | 0.1° |
| O02 | C01 | H3 | H4 | 120.0° | 120.1° |
| O02 | C01 | H3 | H5 | 120.0° | 120.1° |
| O02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C06 | C07 | C10 | C08 | 180.0° | 179.9° |
| C06 | C07 | C08 | C09 | 0.2° | 0.0° |
| C06 | C07 | C10 | C11 | 177.9° | 22.2° |
| C06 | C07 | C10 | H1 | 2.1° | 157.6° |
| C06 | C07 | C08 | H7 | 179.8° | 179.9° |
| C03 | C09 | C08 | C07 | 0.2° | 0.1° |
| C03 | C09 | C08 | H8 | 180.0° | 179.9° |
| C03 | C09 | C08 | H7 | 179.8° | 180.0° |
| C10 | C07 | C08 | C09 | 179.8° | 179.9° |
| C07 | C10 | C11 | H1 | 180.0° | 179.8° |
| C07 | C10 | C11 | C15 | 160.9° | 171.7° |
| C07 | C10 | C11 | S12 | 22.2° | 8.0° |
| C10 | C07 | C06 | H6 | 0.1° | 0.1° |
| C10 | C07 | C08 | H7 | 0.2° | 0.1° |
| C07 | C08 | C09 | H7 | 180.0° | 180.0° |
| C08 | C07 | C10 | C11 | 2.1° | 158.0° |
| C08 | C07 | C10 | H1 | 177.9° | 22.3° |
| C08 | C07 | C06 | H6 | 179.9° | 179.9° |
| C07 | C08 | C09 | H8 | 179.8° | 179.9° |
| C10 | C11 | C15 | O16 | 2.4° | 0.1° |
| C10 | C11 | C15 | S12 | 177.6° | 179.7° |
| C10 | C11 | C15 | N14 | 179.4° | 180.0° |
| C10 | C11 | S12 | C13 | 179.2° | 180.0° |
| O16 | C15 | C11 | N14 | 178.2° | 180.0° |
| O16 | C15 | C11 | S12 | 180.0° | 179.8° |
| O16 | C15 | N14 | C13 | 178.9° | 180.0° |
| O16 | C15 | N14 | H2 | 1.1° | 0.1° |
| C15 | C11 | S12 | C13 | 2.2° | 0.3° |
| C11 | C15 | N14 | C13 | 0.6° | 0.0° |
| C15 | C11 | C10 | H1 | 19.1° | 8.1° |
| C11 | C15 | N14 | H2 | 179.4° | 180.0° |
| S12 | C11 | C15 | N14 | 1.8° | 0.2° |
| C11 | S12 | C13 | N14 | 1.8° | 0.3° |
| C11 | S12 | C13 | N17 | 179.3° | 179.9° |
| S12 | C11 | C10 | H1 | 157.7° | 172.3° |
| C15 | N14 | C13 | S12 | 0.8° | 0.2° |
| C15 | N14 | C13 | H2 | 180.0° | 179.9° |
| C15 | N14 | C13 | N17 | 179.9° | 180.0° |
| S12 | C13 | N14 | N17 | 179.1° | 179.8° |
| S12 | C13 | N17 | C18 | 2.0° | 3.6° |
| S12 | C13 | N14 | H2 | 179.2° | 179.8° |
| N14 | C13 | N17 | C18 | 179.1° | 176.6° |
| C13 | N17 | C18 | C19 | 77.3° | 127.2° |
| C13 | N17 | C18 | C24 | 105.0° | 52.5° |
| N17 | C13 | N14 | H2 | 0.1° | 0.1° |
| N17 | C18 | C19 | C20 | 1.2° | 0.2° |
| N17 | C18 | C19 | C24 | 177.7° | 179.8° |
| N17 | C18 | C19 | C21 | 178.8° | 179.7° |
| N17 | C18 | C24 | C23 | 178.9° | 179.8° |
| N17 | C18 | C24 | H15 | 1.1° | 0.3° |
| C20 | C19 | C18 | C21 | 180.0° | 179.9° |
| C20 | C19 | C18 | C24 | 178.9° | 179.9° |
| C20 | C19 | C21 | C22 | 179.7° | 180.0° |
| C19 | C20 | H9 | H10 | 120.0° | 120.1° |
| C19 | C20 | H9 | H11 | 120.0° | 119.9° |
| C19 | C20 | H10 | H11 | 120.0° | 119.9° |
| C20 | C19 | C21 | H12 | 0.3° | 0.2° |
| C19 | C18 | C24 | C23 | 1.3° | 0.0° |
| C18 | C19 | C21 | C22 | 0.3° | 0.1° |
| C18 | C19 | C20 | H9 | 90.0° | 89.9° |
| C18 | C19 | C20 | H10 | 150.0° | 150.0° |
| C18 | C19 | C20 | H11 | 30.0° | 30.1° |
| C18 | C19 | C21 | H12 | 179.7° | 180.0° |
| C19 | C18 | C24 | H15 | 178.7° | 180.0° |
| C24 | C18 | C19 | C21 | 1.1° | 0.1° |
| C18 | C24 | C23 | H15 | 180.0° | 180.0° |
| C18 | C24 | C23 | C22 | 0.6° | 0.0° |
| C18 | C24 | C23 | H14 | 179.4° | 179.9° |
| C19 | C21 | C22 | H12 | 180.0° | 179.9° |
| C19 | C21 | C22 | C23 | 0.3° | 0.1° |
| C21 | C19 | C20 | H9 | 90.0° | 89.9° |
| C21 | C19 | C20 | H10 | 30.0° | 30.1° |
| C21 | C19 | C20 | H11 | 150.0° | 150.1° |
| C19 | C21 | C22 | H13 | 179.7° | 179.9° |
| C24 | C23 | C22 | C21 | 0.2° | 0.0° |
| C24 | C23 | C22 | H14 | 180.0° | 179.9° |
| C24 | C23 | C22 | H13 | 179.9° | 180.0° |
| C21 | C22 | C23 | H13 | 180.0° | 180.0° |
| C21 | C22 | C23 | H14 | 179.8° | 180.0° |
| C23 | C22 | C21 | H12 | 179.7° | 179.9° |
| C22 | C23 | C24 | H15 | 179.4° | 180.0° |
| H3 | C01 | H4 | H5 | 120.0° | 119.9° |
| H7 | C08 | C09 | H8 | 0.2° | 0.1° |
| H9 | C20 | H10 | H11 | 120.0° | 120.0° |
| H12 | C21 | C22 | H13 | 0.3° | 0.0° |
| H13 | C22 | C23 | H14 | 0.2° | 0.0° |
| H14 | C23 | C24 | H15 | 0.6° | 0.0° |
