A1EU9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C07 | sing | 1.51Å | 1.54Å | |
| C07 | S04 | sing | 1.76Å | 1.69Å | Aromatic |
| C07 | C03 | doub | 1.34Å | 1.42Å | Aromatic |
| S04 | C01 | sing | 1.76Å | 1.69Å | Aromatic |
| O21 | C14 | doub | 1.21Å | 1.19Å | |
| C14 | N10 | sing | 1.35Å | 1.46Å | |
| C14 | C22 | sing | 1.51Å | 1.54Å | |
| C03 | N10 | sing | 1.41Å | 1.46Å | |
| C03 | C05 | sing | 1.38Å | 1.42Å | Aromatic |
| C22 | N15 | sing | 1.47Å | 1.46Å | |
| C01 | C05 | doub | 1.35Å | 1.39Å | Aromatic |
| C01 | C02 | sing | 1.47Å | 1.52Å | |
| N06 | C02 | doub | 1.31Å | 1.33Å | Aromatic |
| N06 | C12 | sing | 1.31Å | 1.36Å | Aromatic |
| C02 | S08 | sing | 1.76Å | 1.69Å | Aromatic |
| C24 | C12 | sing | 1.51Å | 1.54Å | |
| C12 | C13 | doub | 1.34Å | 1.40Å | Aromatic |
| N15 | C09 | sing | 1.35Å | 1.46Å | |
| O18 | C09 | doub | 1.22Å | 1.18Å | |
| C09 | C11 | sing | 1.47Å | 1.53Å | |
| S08 | C13 | sing | 1.76Å | 1.70Å | Aromatic |
| C11 | O16 | sing | 1.35Å | 1.30Å | Aromatic |
| C11 | C17 | doub | 1.37Å | 1.39Å | Aromatic |
| O16 | C19 | sing | 1.34Å | 1.31Å | Aromatic |
| C17 | C20 | sing | 1.40Å | 1.43Å | Aromatic |
| C19 | C20 | doub | 1.35Å | 1.40Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.08Å | 1.08Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| N15 | H11 | sing | 0.97Å | 1.00Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C07 | S04 | 123.6° | 125.1° |
| C23 | C07 | C03 | 130.4° | 125.1° |
| C07 | C23 | H13 | 109.5° | 109.5° |
| C07 | C23 | H14 | 109.5° | 109.5° |
| C07 | C23 | H15 | 109.5° | 109.5° |
| S04 | C07 | C03 | 106.0° | 109.8° |
| C07 | S04 | C01 | 99.1° | 91.1° |
| C07 | C03 | N10 | 130.1° | 122.5° |
| C07 | C03 | C05 | 113.4° | 114.9° |
| S04 | C01 | C05 | 106.7° | 109.6° |
| S04 | C01 | C02 | 128.2° | 125.2° |
| O21 | C14 | N10 | 124.0° | 120.0° |
| O21 | C14 | C22 | 121.2° | 120.0° |
| N10 | C14 | C22 | 114.8° | 120.0° |
| C14 | N10 | C03 | 131.3° | 120.0° |
| C14 | N10 | H10 | 114.4° | 120.0° |
| C14 | C22 | N15 | 120.2° | 109.5° |
| C14 | C22 | H4 | 106.7° | 109.5° |
| C14 | C22 | H5 | 106.7° | 109.5° |
| N10 | C03 | C05 | 116.4° | 122.5° |
| C03 | N10 | H10 | 114.4° | 120.0° |
| C03 | C05 | C01 | 114.8° | 114.6° |
| C03 | C05 | H9 | 122.6° | 122.7° |
| C22 | N15 | C09 | 116.6° | 120.0° |
| N15 | C22 | H4 | 106.7° | 109.5° |
| N15 | C22 | H5 | 106.7° | 109.4° |
| C22 | N15 | H11 | 121.7° | 120.0° |
| C05 | C01 | C02 | 125.2° | 125.2° |
| C01 | C05 | H9 | 122.6° | 122.7° |
| C01 | C02 | N06 | 124.8° | 125.5° |
| C01 | C02 | S08 | 125.3° | 125.5° |
| C02 | N06 | C12 | 113.4° | 116.9° |
| N06 | C02 | S08 | 109.8° | 109.0° |
| N06 | C12 | C24 | 122.6° | 122.0° |
| N06 | C12 | C13 | 116.2° | 115.9° |
| C02 | S08 | C13 | 95.5° | 89.9° |
| C24 | C12 | C13 | 121.1° | 122.1° |
| C12 | C24 | H6 | 109.5° | 109.4° |
| C12 | C24 | H7 | 109.5° | 109.5° |
| C12 | C24 | H8 | 109.5° | 109.5° |
| C12 | C13 | S08 | 105.0° | 108.3° |
| C12 | C13 | H1 | 127.5° | 125.8° |
| N15 | C09 | O18 | 119.5° | 120.0° |
| N15 | C09 | C11 | 121.0° | 120.0° |
| C09 | N15 | H11 | 121.7° | 120.0° |
| O18 | C09 | C11 | 119.5° | 120.1° |
| C09 | C11 | O16 | 126.0° | 126.0° |
| C09 | C11 | C17 | 125.0° | 126.0° |
| S08 | C13 | H1 | 127.5° | 125.9° |
| O16 | C11 | C17 | 109.0° | 108.0° |
| C11 | O16 | C19 | 111.7° | 109.4° |
| C11 | C17 | C20 | 105.4° | 106.7° |
| C11 | C17 | H2 | 127.3° | 126.6° |
| O16 | C19 | C20 | 109.2° | 108.8° |
| O16 | C19 | H12 | 125.4° | 125.6° |
| C17 | C20 | C19 | 104.7° | 107.1° |
| C20 | C17 | H2 | 127.3° | 126.7° |
| C17 | C20 | H3 | 127.7° | 126.4° |
| C19 | C20 | H3 | 127.6° | 126.5° |
| C20 | C19 | H12 | 125.4° | 125.6° |
| H4 | C22 | H5 | 109.4° | 109.5° |
| H6 | C24 | H7 | 109.4° | 109.5° |
| H6 | C24 | H8 | 109.4° | 109.5° |
| H7 | C24 | H8 | 109.5° | 109.5° |
| H13 | C23 | H14 | 109.5° | 109.5° |
| H13 | C23 | H15 | 109.5° | 109.4° |
| H14 | C23 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C07 | S04 | C03 | 179.4° | 179.7° |
| C23 | C07 | S04 | C01 | 179.5° | 180.0° |
| C23 | C07 | C03 | N10 | 3.1° | 0.3° |
| C23 | C07 | C03 | C05 | 179.8° | 179.8° |
| C07 | C23 | H13 | H14 | 120.0° | 120.0° |
| C07 | C23 | H13 | H15 | 120.0° | 120.0° |
| C07 | C23 | H14 | H15 | 120.0° | 120.0° |
| S04 | C07 | C03 | N10 | 177.5° | 180.0° |
| S04 | C07 | C03 | C05 | 0.8° | 0.5° |
| C07 | S04 | C01 | C05 | 0.6° | 0.0° |
| C07 | S04 | C01 | C02 | 179.1° | 179.7° |
| S04 | C07 | C23 | H13 | 0.0° | 0.1° |
| S04 | C07 | C23 | H14 | 120.0° | 120.0° |
| S04 | C07 | C23 | H15 | 120.0° | 120.0° |
| C03 | C07 | S04 | C01 | 0.1° | 0.3° |
| C07 | C03 | N10 | C14 | 32.5° | 173.1° |
| C07 | C03 | N10 | C05 | 176.6° | 179.4° |
| C07 | C03 | C05 | C01 | 1.4° | 0.5° |
| C07 | C03 | C05 | H9 | 178.6° | 179.5° |
| C07 | C03 | N10 | H10 | 147.5° | 6.9° |
| C03 | C07 | C23 | H13 | 179.3° | 179.6° |
| C03 | C07 | C23 | H14 | 59.3° | 60.4° |
| C03 | C07 | C23 | H15 | 60.7° | 59.6° |
| S04 | C01 | C05 | C03 | 1.2° | 0.3° |
| S04 | C01 | C05 | C02 | 178.6° | 179.8° |
| S04 | C01 | C02 | N06 | 22.6° | 0.6° |
| S04 | C01 | C02 | S08 | 159.2° | 179.7° |
| S04 | C01 | C05 | H9 | 178.8° | 179.7° |
| O21 | C14 | N10 | C22 | 179.3° | 179.9° |
| O21 | C14 | N10 | C03 | 0.4° | 5.4° |
| O21 | C14 | C22 | N15 | 113.9° | 0.0° |
| O21 | C14 | C22 | H4 | 124.6° | 120.0° |
| O21 | C14 | C22 | H5 | 7.6° | 120.0° |
| O21 | C14 | N10 | H10 | 179.7° | 174.6° |
| C14 | N10 | C03 | H10 | 180.0° | 180.0° |
| C14 | N10 | C03 | C05 | 150.9° | 6.3° |
| N10 | C14 | C22 | N15 | 66.8° | 180.0° |
| N10 | C14 | C22 | H4 | 54.7° | 60.0° |
| N10 | C14 | C22 | H5 | 171.7° | 60.0° |
| C22 | C14 | N10 | C03 | 179.0° | 174.6° |
| C14 | C22 | N15 | H4 | 121.5° | 120.0° |
| C14 | C22 | N15 | H5 | 121.5° | 120.0° |
| C14 | C22 | N15 | C09 | 141.9° | 179.9° |
| C14 | C22 | H4 | H5 | 115.1° | 120.0° |
| C22 | C14 | N10 | H10 | 1.0° | 5.4° |
| C14 | C22 | N15 | H11 | 38.1° | 0.0° |
| N10 | C03 | C05 | C01 | 178.6° | 180.0° |
| N10 | C03 | C05 | H9 | 1.4° | 0.0° |
| C03 | C05 | C01 | H9 | 180.0° | 180.0° |
| C03 | C05 | C01 | C02 | 179.8° | 180.0° |
| C05 | C03 | N10 | H10 | 29.1° | 173.7° |
| C22 | N15 | C09 | H11 | 180.0° | 179.9° |
| C22 | N15 | C09 | O18 | 0.3° | 0.1° |
| C22 | N15 | C09 | C11 | 179.0° | 180.0° |
| N15 | C22 | H4 | H5 | 115.2° | 120.0° |
| C05 | C01 | C02 | N06 | 155.7° | 179.7° |
| C05 | C01 | C02 | S08 | 22.6° | 0.0° |
| C01 | C02 | N06 | S08 | 178.5° | 179.8° |
| C01 | C02 | N06 | C12 | 179.0° | 179.9° |
| C01 | C02 | S08 | C13 | 178.8° | 180.0° |
| C02 | C01 | C05 | H9 | 0.2° | 0.0° |
| C02 | N06 | C12 | C24 | 179.8° | 179.9° |
| C02 | N06 | C12 | C13 | 0.5° | 0.1° |
| N06 | C02 | S08 | C13 | 0.3° | 0.2° |
| C12 | N06 | C02 | S08 | 0.5° | 0.1° |
| N06 | C12 | C24 | C13 | 179.6° | 180.0° |
| N06 | C12 | C13 | S08 | 0.3° | 0.2° |
| N06 | C12 | C13 | H1 | 179.7° | 180.0° |
| N06 | C12 | C24 | H6 | 0.0° | 90.0° |
| N06 | C12 | C24 | H7 | 120.0° | 150.0° |
| N06 | C12 | C24 | H8 | 120.0° | 29.9° |
| C02 | S08 | C13 | C12 | 0.0° | 0.3° |
| C02 | S08 | C13 | H1 | 180.0° | 180.0° |
| C24 | C12 | C13 | S08 | 179.9° | 179.8° |
| C24 | C12 | C13 | H1 | 0.1° | 0.0° |
| C12 | C24 | H6 | H7 | 120.0° | 120.0° |
| C12 | C24 | H6 | H8 | 120.0° | 120.0° |
| C12 | C24 | H7 | H8 | 120.0° | 120.0° |
| C12 | C13 | S08 | H1 | 180.0° | 179.8° |
| C13 | C12 | C24 | H6 | 179.6° | 90.0° |
| C13 | C12 | C24 | H7 | 59.6° | 30.0° |
| C13 | C12 | C24 | H8 | 60.4° | 150.0° |
| N15 | C09 | O18 | C11 | 179.3° | 179.9° |
| N15 | C09 | C11 | O16 | 15.9° | 0.1° |
| N15 | C09 | C11 | C17 | 165.5° | 180.0° |
| C09 | N15 | C22 | H4 | 20.4° | 60.0° |
| C09 | N15 | C22 | H5 | 96.6° | 60.0° |
| O18 | C09 | C11 | O16 | 163.4° | 180.0° |
| O18 | C09 | C11 | C17 | 15.2° | 0.1° |
| O18 | C09 | N15 | H11 | 179.7° | 180.0° |
| C09 | C11 | O16 | C17 | 178.8° | 179.9° |
| C09 | C11 | O16 | C19 | 179.3° | 179.7° |
| C09 | C11 | C17 | C20 | 179.4° | 180.0° |
| C09 | C11 | C17 | H2 | 0.6° | 0.3° |
| C11 | C09 | N15 | H11 | 1.0° | 0.1° |
| O16 | C11 | C17 | C20 | 0.6° | 0.0° |
| C11 | O16 | C19 | C20 | 0.2° | 0.4° |
| O16 | C11 | C17 | H2 | 179.4° | 179.8° |
| C11 | O16 | C19 | H12 | 179.8° | 180.0° |
| C17 | C11 | O16 | C19 | 0.5° | 0.2° |
| C11 | C17 | C20 | H2 | 180.0° | 179.7° |
| C11 | C17 | C20 | C19 | 0.4° | 0.2° |
| C11 | C17 | C20 | H3 | 179.6° | 179.8° |
| O16 | C19 | C20 | C17 | 0.2° | 0.4° |
| O16 | C19 | C20 | H12 | 180.0° | 179.6° |
| O16 | C19 | C20 | H3 | 179.8° | 179.7° |
| C17 | C20 | C19 | H3 | 180.0° | 180.0° |
| C17 | C20 | C19 | H12 | 179.8° | 180.0° |
| C19 | C20 | C17 | H2 | 179.5° | 180.0° |
| H2 | C17 | C20 | H3 | 0.5° | 0.0° |
| H3 | C20 | C19 | H12 | 0.2° | 0.0° |
| H4 | C22 | N15 | H11 | 159.6° | 120.0° |
| H5 | C22 | N15 | H11 | 83.4° | 120.1° |
| H6 | C24 | H7 | H8 | 119.9° | 120.0° |
| H13 | C23 | H14 | H15 | 120.0° | 120.0° |
