DYU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C03 | sing | 1.51Å | 1.52Å | |
| C05 | C06 | sing | 1.40Å | 1.38Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| O08 | C07 | doub | 1.22Å | 1.18Å | |
| C06 | C07 | sing | 1.48Å | 1.52Å | |
| C06 | C01 | doub | 1.40Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C27 | sing | 1.51Å | 1.53Å | |
| C07 | N09 | sing | 1.35Å | 1.45Å | |
| C25 | S24 | sing | 1.83Å | 1.68Å | |
| C25 | C11 | sing | 1.52Å | 1.60Å | |
| S24 | C23 | sing | 1.83Å | 1.68Å | |
| N09 | C10 | sing | 1.39Å | 1.45Å | |
| C11 | C10 | doub | 1.37Å | 1.35Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.59Å | Aromatic |
| C10 | N14 | sing | 1.36Å | 1.42Å | Aromatic |
| C21 | C20 | sing | 1.51Å | 1.53Å | |
| C23 | C12 | sing | 1.52Å | 1.60Å | |
| C12 | N13 | doub | 1.32Å | 1.31Å | Aromatic |
| N14 | N13 | sing | 1.40Å | 1.48Å | Aromatic |
| N14 | C15 | sing | 1.40Å | 1.46Å | |
| C20 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C22 | sing | 1.51Å | 1.53Å | |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.08Å | 1.08Å | |
| C04 | H12 | sing | 1.08Å | 1.08Å | |
| C05 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C27 | H20 | sing | 1.09Å | 1.10Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| N09 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C04 | C03 | 120.4° | 120.2° |
| C04 | C05 | C06 | 118.8° | 119.8° |
| C05 | C04 | H12 | 119.8° | 119.9° |
| C04 | C05 | H13 | 120.6° | 120.0° |
| C04 | C03 | C26 | 119.0° | 119.9° |
| C04 | C03 | C02 | 120.6° | 120.2° |
| C03 | C04 | H12 | 119.8° | 119.9° |
| C26 | C03 | C02 | 120.4° | 119.9° |
| C03 | C26 | H8 | 109.5° | 109.4° |
| C03 | C26 | H9 | 109.5° | 109.5° |
| C03 | C26 | H10 | 109.5° | 109.5° |
| C05 | C06 | C07 | 121.4° | 120.1° |
| C05 | C06 | C01 | 120.9° | 119.7° |
| C06 | C05 | H13 | 120.6° | 120.1° |
| C03 | C02 | C01 | 119.1° | 120.2° |
| C03 | C02 | C27 | 120.9° | 119.9° |
| O08 | C07 | C06 | 120.3° | 120.0° |
| O08 | C07 | N09 | 121.8° | 120.0° |
| C07 | C06 | C01 | 117.6° | 120.2° |
| C06 | C07 | N09 | 117.9° | 120.0° |
| C06 | C01 | C02 | 120.1° | 119.8° |
| C06 | C01 | H11 | 120.0° | 120.0° |
| C01 | C02 | C27 | 120.0° | 119.9° |
| C02 | C01 | H11 | 120.0° | 120.1° |
| C02 | C27 | H20 | 109.5° | 109.5° |
| C02 | C27 | H21 | 109.5° | 109.5° |
| C02 | C27 | H22 | 109.5° | 109.5° |
| C07 | N09 | C10 | 122.5° | 120.0° |
| C07 | N09 | H23 | 118.8° | 120.0° |
| S24 | C25 | C11 | 105.0° | 103.5° |
| C25 | S24 | C23 | 104.4° | 94.9° |
| S24 | C25 | H18 | 110.6° | 110.6° |
| S24 | C25 | H19 | 110.6° | 110.6° |
| C25 | C11 | C10 | 143.4° | 136.5° |
| C25 | C11 | C12 | 109.4° | 115.6° |
| C11 | C25 | H18 | 110.6° | 110.6° |
| C11 | C25 | H19 | 110.6° | 110.7° |
| S24 | C23 | C12 | 105.1° | 103.5° |
| S24 | C23 | H16 | 110.6° | 110.6° |
| S24 | C23 | H17 | 110.6° | 110.8° |
| N09 | C10 | C11 | 129.6° | 126.3° |
| N09 | C10 | N14 | 122.6° | 126.2° |
| C10 | N09 | H23 | 118.8° | 120.0° |
| C10 | C11 | C12 | 107.2° | 107.9° |
| C11 | C10 | N14 | 107.7° | 107.5° |
| C11 | C12 | C23 | 109.3° | 115.6° |
| C11 | C12 | N13 | 107.0° | 108.3° |
| C10 | N14 | N13 | 110.0° | 107.7° |
| C10 | N14 | C15 | 126.2° | 126.2° |
| C21 | C20 | C15 | 122.8° | 120.0° |
| C21 | C20 | C19 | 117.6° | 120.1° |
| C20 | C21 | H2 | 109.5° | 109.5° |
| C20 | C21 | H3 | 109.5° | 109.5° |
| C20 | C21 | H4 | 109.5° | 109.5° |
| C23 | C12 | N13 | 143.7° | 136.2° |
| C12 | C23 | H16 | 110.5° | 110.6° |
| C12 | C23 | H17 | 110.5° | 110.6° |
| C12 | N13 | N14 | 108.1° | 108.6° |
| N13 | N14 | C15 | 123.8° | 126.1° |
| N14 | C15 | C20 | 124.3° | 120.1° |
| N14 | C15 | C16 | 116.6° | 120.1° |
| C15 | C20 | C19 | 119.5° | 119.9° |
| C20 | C15 | C16 | 119.1° | 119.8° |
| C20 | C19 | C18 | 120.8° | 120.1° |
| C20 | C19 | H15 | 119.6° | 119.9° |
| C15 | C16 | C17 | 121.1° | 120.0° |
| C15 | C16 | H14 | 119.4° | 120.0° |
| C19 | C18 | C17 | 119.8° | 120.2° |
| C19 | C18 | C22 | 120.2° | 119.9° |
| C18 | C19 | H15 | 119.6° | 120.0° |
| C16 | C17 | C18 | 119.6° | 120.0° |
| C16 | C17 | H1 | 120.2° | 120.0° |
| C17 | C16 | H14 | 119.4° | 120.0° |
| C17 | C18 | C22 | 120.0° | 119.9° |
| C18 | C17 | H1 | 120.2° | 120.0° |
| C18 | C22 | H5 | 109.5° | 109.4° |
| C18 | C22 | H6 | 109.5° | 109.4° |
| C18 | C22 | H7 | 109.5° | 109.4° |
| H2 | C21 | H3 | 109.5° | 109.5° |
| H2 | C21 | H4 | 109.4° | 109.5° |
| H3 | C21 | H4 | 109.5° | 109.5° |
| H5 | C22 | H6 | 109.5° | 109.5° |
| H5 | C22 | H7 | 109.5° | 109.5° |
| H6 | C22 | H7 | 109.5° | 109.5° |
| H8 | C26 | H9 | 109.5° | 109.5° |
| H8 | C26 | H10 | 109.5° | 109.5° |
| H9 | C26 | H10 | 109.4° | 109.5° |
| H16 | C23 | H17 | 109.5° | 110.5° |
| H18 | C25 | H19 | 109.4° | 110.6° |
| H20 | C27 | H21 | 109.5° | 109.5° |
| H20 | C27 | H22 | 109.5° | 109.5° |
| H21 | C27 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C04 | C03 | H12 | 180.0° | 179.9° |
| C05 | C04 | C03 | C26 | 179.9° | 180.0° |
| C04 | C05 | C06 | H13 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 0.3° | 0.1° |
| C04 | C05 | C06 | C07 | 178.6° | 179.9° |
| C04 | C05 | C06 | C01 | 1.4° | 0.4° |
| C04 | C03 | C26 | C02 | 179.6° | 179.9° |
| C03 | C04 | C05 | C06 | 0.6° | 0.1° |
| C04 | C03 | C02 | C01 | 0.4° | 0.0° |
| C04 | C03 | C02 | C27 | 179.8° | 180.0° |
| C04 | C03 | C26 | H8 | 89.8° | 90.1° |
| C04 | C03 | C26 | H9 | 150.2° | 29.9° |
| C04 | C03 | C26 | H10 | 30.2° | 150.0° |
| C03 | C04 | C05 | H13 | 179.4° | 180.0° |
| C26 | C03 | C02 | C01 | 179.9° | 180.0° |
| C26 | C03 | C02 | C27 | 0.2° | 0.0° |
| C03 | C26 | H8 | H9 | 120.0° | 120.0° |
| C03 | C26 | H8 | H10 | 120.0° | 120.0° |
| C03 | C26 | H9 | H10 | 120.0° | 120.0° |
| C26 | C03 | C04 | H12 | 0.1° | 0.2° |
| C05 | C06 | C07 | O08 | 25.4° | 174.2° |
| C05 | C06 | C07 | C01 | 177.4° | 179.5° |
| C05 | C06 | C01 | C02 | 1.3° | 0.5° |
| C05 | C06 | C07 | N09 | 156.1° | 5.8° |
| C05 | C06 | C01 | H11 | 178.7° | 179.8° |
| C06 | C05 | C04 | H12 | 179.4° | 180.0° |
| C03 | C02 | C01 | C06 | 0.4° | 0.2° |
| C03 | C02 | C01 | C27 | 179.8° | 180.0° |
| C02 | C03 | C26 | H8 | 89.8° | 90.0° |
| C02 | C03 | C26 | H9 | 30.2° | 150.0° |
| C02 | C03 | C26 | H10 | 150.2° | 30.0° |
| C03 | C02 | C01 | H11 | 179.6° | 180.0° |
| C02 | C03 | C04 | H12 | 179.7° | 179.8° |
| C03 | C02 | C27 | H20 | 90.1° | 90.0° |
| C03 | C02 | C27 | H21 | 149.9° | 30.0° |
| C03 | C02 | C27 | H22 | 29.9° | 150.0° |
| O08 | C07 | C06 | N09 | 178.5° | 179.9° |
| O08 | C07 | C06 | C01 | 151.9° | 6.2° |
| O08 | C07 | N09 | C10 | 2.1° | 2.2° |
| O08 | C07 | N09 | H23 | 177.9° | 177.8° |
| C07 | C06 | C01 | C02 | 178.7° | 180.0° |
| C06 | C07 | N09 | C10 | 176.4° | 177.7° |
| C07 | C06 | C01 | H11 | 1.3° | 0.3° |
| C07 | C06 | C05 | H13 | 1.3° | 0.2° |
| C06 | C07 | N09 | H23 | 3.7° | 2.3° |
| C06 | C01 | C02 | H11 | 180.0° | 179.7° |
| C06 | C01 | C02 | C27 | 179.4° | 179.7° |
| C01 | C06 | C07 | N09 | 26.5° | 173.7° |
| C01 | C06 | C05 | H13 | 178.6° | 179.7° |
| C01 | C02 | C27 | H20 | 90.1° | 90.0° |
| C01 | C02 | C27 | H21 | 29.9° | 150.0° |
| C01 | C02 | C27 | H22 | 149.9° | 30.0° |
| C27 | C02 | C01 | H11 | 0.6° | 0.0° |
| C02 | C27 | H20 | H21 | 120.0° | 120.0° |
| C02 | C27 | H20 | H22 | 120.0° | 120.0° |
| C02 | C27 | H21 | H22 | 120.0° | 120.0° |
| C07 | N09 | C10 | H23 | 180.0° | 180.0° |
| C07 | N09 | C10 | C11 | 40.0° | 66.2° |
| C07 | N09 | C10 | N14 | 137.0° | 113.5° |
| S24 | C25 | C11 | H18 | 119.3° | 118.5° |
| S24 | C25 | C11 | H19 | 119.3° | 118.5° |
| S24 | C25 | C11 | C10 | 163.1° | 162.6° |
| S24 | C25 | C11 | C12 | 15.9° | 17.5° |
| C25 | S24 | C23 | C12 | 24.9° | 23.6° |
| C25 | S24 | C23 | H16 | 94.5° | 142.1° |
| C25 | S24 | C23 | H17 | 144.2° | 95.0° |
| S24 | C25 | H18 | H19 | 122.0° | 123.0° |
| C11 | C25 | S24 | C23 | 24.9° | 23.6° |
| C25 | C11 | C10 | N09 | 2.4° | 0.3° |
| C25 | C11 | C10 | C12 | 179.0° | 180.0° |
| C25 | C11 | C10 | N14 | 179.7° | 180.0° |
| C25 | C11 | C12 | C23 | 0.1° | 0.1° |
| C25 | C11 | C12 | N13 | 179.7° | 180.0° |
| C11 | C25 | H18 | H19 | 122.0° | 123.0° |
| S24 | C23 | C12 | C11 | 15.8° | 17.4° |
| S24 | C23 | C12 | H16 | 119.3° | 118.5° |
| S24 | C23 | C12 | H17 | 119.3° | 118.7° |
| S24 | C23 | C12 | N13 | 163.6° | 162.5° |
| S24 | C23 | H16 | H17 | 122.0° | 123.1° |
| C23 | S24 | C25 | H18 | 144.2° | 94.9° |
| C23 | S24 | C25 | H19 | 94.4° | 142.1° |
| N09 | C10 | C11 | N14 | 177.3° | 179.7° |
| N09 | C10 | C11 | C12 | 178.6° | 179.7° |
| N09 | C10 | N14 | N13 | 179.3° | 179.7° |
| N09 | C10 | N14 | C15 | 3.3° | 0.3° |
| C10 | C11 | C12 | C23 | 179.3° | 180.0° |
| C10 | C11 | C12 | N13 | 0.3° | 0.0° |
| C11 | C10 | N14 | N13 | 1.8° | 0.0° |
| C11 | C10 | N14 | C15 | 179.2° | 180.0° |
| C10 | C11 | C25 | H18 | 43.8° | 78.9° |
| C10 | C11 | C25 | H19 | 77.6° | 44.0° |
| C11 | C10 | N09 | H23 | 140.0° | 113.8° |
| C12 | C11 | C10 | N14 | 1.3° | 0.0° |
| C11 | C12 | C23 | N13 | 179.4° | 179.9° |
| C11 | C12 | N13 | N14 | 0.8° | 0.1° |
| C11 | C12 | C23 | H16 | 103.5° | 135.9° |
| C11 | C12 | C23 | H17 | 135.2° | 101.3° |
| C12 | C11 | C25 | H18 | 135.2° | 101.0° |
| C12 | C11 | C25 | H19 | 103.4° | 136.0° |
| C10 | N14 | N13 | C12 | 1.6° | 0.0° |
| C10 | N14 | N13 | C15 | 177.5° | 180.0° |
| C10 | N14 | C15 | C20 | 58.4° | 133.4° |
| C10 | N14 | C15 | C16 | 121.7° | 46.8° |
| N14 | C10 | N09 | H23 | 43.1° | 66.5° |
| C21 | C20 | C15 | N14 | 0.4° | 0.2° |
| C21 | C20 | C15 | C19 | 179.5° | 180.0° |
| C21 | C20 | C15 | C16 | 179.5° | 180.0° |
| C21 | C20 | C19 | C18 | 179.7° | 180.0° |
| C20 | C21 | H2 | H3 | 120.0° | 120.0° |
| C20 | C21 | H2 | H4 | 120.0° | 120.0° |
| C20 | C21 | H3 | H4 | 120.0° | 120.0° |
| C21 | C20 | C19 | H15 | 0.3° | 0.1° |
| C23 | C12 | N13 | N14 | 179.8° | 180.0° |
| C12 | C23 | H16 | H17 | 122.0° | 122.9° |
| C12 | N13 | N14 | C15 | 179.1° | 180.0° |
| N13 | C12 | C23 | H16 | 77.1° | 44.0° |
| N13 | C12 | C23 | H17 | 44.3° | 78.8° |
| N13 | N14 | C15 | C20 | 124.6° | 46.6° |
| N13 | N14 | C15 | C16 | 55.4° | 133.2° |
| N14 | C15 | C20 | C16 | 179.9° | 179.8° |
| N14 | C15 | C20 | C19 | 180.0° | 179.8° |
| N14 | C15 | C16 | C17 | 180.0° | 179.7° |
| N14 | C15 | C16 | H14 | 0.0° | 0.2° |
| C15 | C20 | C19 | C18 | 0.1° | 0.0° |
| C20 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C20 | C21 | H2 | 89.8° | 89.5° |
| C15 | C20 | C21 | H3 | 150.2° | 150.5° |
| C15 | C20 | C21 | H4 | 30.2° | 30.6° |
| C20 | C15 | C16 | H14 | 179.9° | 180.0° |
| C15 | C20 | C19 | H15 | 179.9° | 180.0° |
| C19 | C20 | C15 | C16 | 0.0° | 0.0° |
| C20 | C19 | C18 | H15 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.2° | 0.1° |
| C20 | C19 | C18 | C22 | 180.0° | 180.0° |
| C19 | C20 | C21 | H2 | 89.8° | 90.5° |
| C19 | C20 | C21 | H3 | 30.2° | 29.5° |
| C19 | C20 | C21 | H4 | 150.2° | 149.5° |
| C15 | C16 | C17 | H14 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.0° | 0.1° |
| C15 | C16 | C17 | H1 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.2° | 0.1° |
| C19 | C18 | C17 | C22 | 179.8° | 179.9° |
| C19 | C18 | C17 | H1 | 179.8° | 180.0° |
| C19 | C18 | C22 | H5 | 89.9° | 90.1° |
| C19 | C18 | C22 | H6 | 150.1° | 30.0° |
| C19 | C18 | C22 | H7 | 30.1° | 149.9° |
| C16 | C17 | C18 | H1 | 180.0° | 179.9° |
| C16 | C17 | C18 | C22 | 180.0° | 180.0° |
| C17 | C18 | C22 | H5 | 89.9° | 90.0° |
| C17 | C18 | C22 | H6 | 30.1° | 150.0° |
| C17 | C18 | C22 | H7 | 150.1° | 30.0° |
| C18 | C17 | C16 | H14 | 180.0° | 180.0° |
| C17 | C18 | C19 | H15 | 179.7° | 180.0° |
| C22 | C18 | C17 | H1 | 0.0° | 0.1° |
| C18 | C22 | H5 | H6 | 120.0° | 120.0° |
| C18 | C22 | H5 | H7 | 120.0° | 120.0° |
| C18 | C22 | H6 | H7 | 120.0° | 120.0° |
| C22 | C18 | C19 | H15 | 0.0° | 0.0° |
| H1 | C17 | C16 | H14 | 0.0° | 0.1° |
| H2 | C21 | H3 | H4 | 120.0° | 120.0° |
| H5 | C22 | H6 | H7 | 120.0° | 120.1° |
| H8 | C26 | H9 | H10 | 120.0° | 120.0° |
| H12 | C04 | C05 | H13 | 0.6° | 0.1° |
| H20 | C27 | H21 | H22 | 120.0° | 120.0° |
