DY3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C7 | sing | 1.51Å | 1.50Å | |
| C12 | C5 | sing | 1.51Å | 1.50Å | |
| C7 | C5 | doub | 1.38Å | 1.47Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C3 | sing | 1.38Å | 1.45Å | Aromatic |
| C8 | S | sing | 1.81Å | 1.73Å | |
| C6 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C14 | sing | 1.51Å | 1.49Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | N1 | sing | 1.40Å | 1.32Å | |
| S | C1 | sing | 1.76Å | 1.72Å | |
| N1 | C1 | sing | 1.37Å | 1.30Å | Aromatic |
| N1 | C | sing | 1.37Å | 1.31Å | Aromatic |
| C1 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| C11 | O | sing | 1.43Å | 1.44Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C | C9 | sing | 1.51Å | 1.51Å | |
| C | N | doub | 1.30Å | 1.35Å | Aromatic |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| N2 | N | sing | 1.28Å | 1.40Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| O | H3 | sing | 0.97Å | 0.95Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C7 | C5 | 119.5° | 119.9° |
| C13 | C7 | C6 | 119.4° | 120.0° |
| C7 | C13 | H13 | 109.5° | 109.5° |
| C7 | C13 | H14 | 109.4° | 109.4° |
| C7 | C13 | H15 | 109.5° | 109.5° |
| C12 | C5 | C7 | 121.7° | 119.9° |
| C12 | C5 | C3 | 122.6° | 120.0° |
| C5 | C12 | H16 | 109.5° | 109.5° |
| C5 | C12 | H17 | 109.5° | 109.5° |
| C5 | C12 | H18 | 109.4° | 109.5° |
| C5 | C7 | C6 | 121.1° | 120.0° |
| C7 | C5 | C3 | 115.7° | 120.1° |
| C7 | C6 | C4 | 122.3° | 120.0° |
| C7 | C6 | H2 | 118.8° | 120.0° |
| C5 | C3 | C14 | 118.9° | 119.9° |
| C5 | C3 | C2 | 119.9° | 120.1° |
| C8 | S | C1 | 110.5° | 100.0° |
| S | C8 | H10 | 109.5° | 109.5° |
| S | C8 | H11 | 109.5° | 109.5° |
| S | C8 | H12 | 109.4° | 109.5° |
| C6 | C4 | C2 | 117.2° | 119.9° |
| C6 | C4 | N1 | 121.7° | 120.0° |
| C4 | C6 | H2 | 118.8° | 120.0° |
| C14 | C3 | C2 | 121.3° | 119.9° |
| C3 | C14 | H19 | 109.5° | 109.5° |
| C3 | C14 | H20 | 109.5° | 109.5° |
| C3 | C14 | H21 | 109.4° | 109.5° |
| C3 | C2 | C4 | 123.7° | 119.9° |
| C3 | C2 | H1 | 118.1° | 120.1° |
| C2 | C4 | N1 | 120.9° | 120.1° |
| C4 | C2 | H1 | 118.2° | 120.0° |
| C4 | N1 | C1 | 130.7° | 127.2° |
| C4 | N1 | C | 118.4° | 127.2° |
| S | C1 | N1 | 130.4° | 126.5° |
| S | C1 | N2 | 118.7° | 126.5° |
| C1 | N1 | C | 110.8° | 105.6° |
| N1 | C1 | N2 | 110.9° | 107.0° |
| N1 | C | C9 | 128.2° | 126.3° |
| N1 | C | N | 105.3° | 107.3° |
| C1 | N2 | N | 103.1° | 110.0° |
| O | C11 | C10 | 112.1° | 109.5° |
| C11 | O | H3 | 109.5° | 114.0° |
| O | C11 | H4 | 108.8° | 109.5° |
| O | C11 | H5 | 108.8° | 109.5° |
| C11 | C10 | C9 | 110.5° | 109.5° |
| C10 | C11 | H4 | 108.8° | 109.4° |
| C10 | C11 | H5 | 108.8° | 109.5° |
| C11 | C10 | H6 | 109.2° | 109.4° |
| C11 | C10 | H7 | 109.2° | 109.5° |
| C9 | C | N | 126.5° | 126.3° |
| C | C9 | C10 | 108.7° | 109.5° |
| C | C9 | H8 | 109.7° | 109.5° |
| C | C9 | H9 | 109.7° | 109.5° |
| C | N | N2 | 109.8° | 110.1° |
| C9 | C10 | H6 | 109.2° | 109.5° |
| C9 | C10 | H7 | 109.2° | 109.5° |
| C10 | C9 | H8 | 109.7° | 109.5° |
| C10 | C9 | H9 | 109.7° | 109.4° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H8 | C9 | H9 | 109.4° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.4° |
| H10 | C8 | H12 | 109.5° | 109.4° |
| H11 | C8 | H12 | 109.4° | 109.5° |
| H13 | C13 | H14 | 109.5° | 109.4° |
| H13 | C13 | H15 | 109.5° | 109.6° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.5° |
| H16 | C12 | H18 | 109.5° | 109.5° |
| H17 | C12 | H18 | 109.5° | 109.4° |
| H19 | C14 | H20 | 109.5° | 109.5° |
| H19 | C14 | H21 | 109.5° | 109.5° |
| H20 | C14 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C7 | C5 | C12 | 0.1° | 0.0° |
| C13 | C7 | C5 | C6 | 179.6° | 179.7° |
| C13 | C7 | C5 | C3 | 179.4° | 180.0° |
| C13 | C7 | C6 | C4 | 178.1° | 179.7° |
| C13 | C7 | C6 | H2 | 1.9° | 0.2° |
| C7 | C13 | H13 | H14 | 120.0° | 119.9° |
| C7 | C13 | H13 | H15 | 120.0° | 120.0° |
| C7 | C13 | H14 | H15 | 120.0° | 120.0° |
| C12 | C5 | C7 | C3 | 179.3° | 180.0° |
| C12 | C5 | C7 | C6 | 179.5° | 179.7° |
| C12 | C5 | C3 | C14 | 0.5° | 0.0° |
| C12 | C5 | C3 | C2 | 179.3° | 179.5° |
| C5 | C12 | H16 | H17 | 120.0° | 120.0° |
| C5 | C12 | H16 | H18 | 120.0° | 120.0° |
| C5 | C12 | H17 | H18 | 120.0° | 120.0° |
| C5 | C7 | C6 | C4 | 1.5° | 0.0° |
| C7 | C5 | C3 | C14 | 179.8° | 180.0° |
| C7 | C5 | C3 | C2 | 0.0° | 0.5° |
| C5 | C7 | C6 | H2 | 178.5° | 180.0° |
| C5 | C7 | C13 | H13 | 89.8° | 90.0° |
| C5 | C7 | C13 | H14 | 150.2° | 150.1° |
| C5 | C7 | C13 | H15 | 30.2° | 30.1° |
| C7 | C5 | C12 | H16 | 90.4° | 90.0° |
| C7 | C5 | C12 | H17 | 149.6° | 30.0° |
| C7 | C5 | C12 | H18 | 29.6° | 150.0° |
| C6 | C7 | C5 | C3 | 0.2° | 0.3° |
| C7 | C6 | C4 | H2 | 180.0° | 179.9° |
| C7 | C6 | C4 | C2 | 2.4° | 0.0° |
| C7 | C6 | C4 | N1 | 177.4° | 180.0° |
| C6 | C7 | C13 | H13 | 89.8° | 89.7° |
| C6 | C7 | C13 | H14 | 30.2° | 30.2° |
| C6 | C7 | C13 | H15 | 150.2° | 150.2° |
| C5 | C3 | C14 | C2 | 179.7° | 179.5° |
| C5 | C3 | C2 | C4 | 1.0° | 0.5° |
| C5 | C3 | C2 | H1 | 179.0° | 179.8° |
| C3 | C5 | C12 | H16 | 90.4° | 90.0° |
| C3 | C5 | C12 | H17 | 29.6° | 150.0° |
| C3 | C5 | C12 | H18 | 149.6° | 30.0° |
| C5 | C3 | C14 | H19 | 90.1° | 90.0° |
| C5 | C3 | C14 | H20 | 149.9° | 150.0° |
| C5 | C3 | C14 | H21 | 29.9° | 30.0° |
| C8 | S | C1 | N1 | 25.0° | 180.0° |
| C8 | S | C1 | N2 | 157.5° | 0.0° |
| S | C8 | H10 | H11 | 120.0° | 120.0° |
| S | C8 | H10 | H12 | 120.0° | 120.0° |
| S | C8 | H11 | H12 | 120.0° | 120.0° |
| C6 | C4 | C2 | C3 | 2.2° | 0.2° |
| C6 | C4 | C2 | N1 | 175.0° | 180.0° |
| C6 | C4 | N1 | C1 | 67.6° | 115.0° |
| C6 | C4 | N1 | C | 108.5° | 65.4° |
| C6 | C4 | C2 | H1 | 177.8° | 179.9° |
| C14 | C3 | C2 | C4 | 178.7° | 180.0° |
| C14 | C3 | C2 | H1 | 1.3° | 0.3° |
| C3 | C14 | H19 | H20 | 120.0° | 120.0° |
| C3 | C14 | H19 | H21 | 120.0° | 120.0° |
| C3 | C14 | H20 | H21 | 120.0° | 120.0° |
| C3 | C2 | C4 | H1 | 180.0° | 179.7° |
| C3 | C2 | C4 | N1 | 177.2° | 179.8° |
| C2 | C3 | C14 | H19 | 90.2° | 90.5° |
| C2 | C3 | C14 | H20 | 29.9° | 29.5° |
| C2 | C3 | C14 | H21 | 149.8° | 149.5° |
| C2 | C4 | N1 | C1 | 117.7° | 64.9° |
| C2 | C4 | N1 | C | 66.2° | 114.7° |
| C2 | C4 | C6 | H2 | 177.6° | 180.0° |
| C4 | N1 | C1 | S | 3.4° | 0.3° |
| C4 | N1 | C1 | C | 176.3° | 179.7° |
| C4 | N1 | C1 | N2 | 178.9° | 179.7° |
| C4 | N1 | C | C9 | 2.9° | 0.3° |
| C4 | N1 | C | N | 178.4° | 179.7° |
| N1 | C4 | C2 | H1 | 2.8° | 0.0° |
| N1 | C4 | C6 | H2 | 2.6° | 0.0° |
| S | C1 | N1 | N2 | 177.6° | 180.0° |
| S | C1 | N1 | C | 179.7° | 180.0° |
| S | C1 | N2 | N | 179.7° | 180.0° |
| C1 | S | C8 | H10 | 180.0° | 180.0° |
| C1 | S | C8 | H11 | 60.0° | 60.0° |
| C1 | S | C8 | H12 | 60.0° | 60.0° |
| C1 | N1 | C | C9 | 179.7° | 180.0° |
| C1 | N1 | C | N | 1.6° | 0.0° |
| N1 | C1 | N2 | N | 2.3° | 0.0° |
| C | N1 | C1 | N2 | 2.6° | 0.0° |
| N1 | C | C9 | N | 178.4° | 180.0° |
| N1 | C | C9 | C10 | 142.5° | 90.0° |
| N1 | C | N | N2 | 0.1° | 0.0° |
| N1 | C | C9 | H8 | 97.6° | 150.0° |
| N1 | C | C9 | H9 | 22.6° | 29.9° |
| C1 | N2 | N | C | 1.3° | 0.0° |
| O | C11 | C10 | H4 | 120.4° | 119.9° |
| O | C11 | C10 | H5 | 120.4° | 120.1° |
| O | C11 | C10 | C9 | 123.5° | 180.0° |
| O | C11 | H4 | H5 | 118.8° | 120.0° |
| O | C11 | C10 | H6 | 3.4° | 60.1° |
| O | C11 | C10 | H7 | 116.3° | 59.9° |
| C11 | C10 | C9 | C | 87.8° | 180.0° |
| C11 | C10 | C9 | H6 | 120.2° | 119.9° |
| C11 | C10 | C9 | H7 | 120.1° | 120.1° |
| C10 | C11 | O | H3 | 180.0° | 180.0° |
| C10 | C11 | H4 | H5 | 118.8° | 120.0° |
| C11 | C10 | H6 | H7 | 119.5° | 120.0° |
| C11 | C10 | C9 | H8 | 152.3° | 59.9° |
| C11 | C10 | C9 | H9 | 32.1° | 60.1° |
| C | C9 | C10 | H8 | 119.9° | 120.0° |
| C | C9 | C10 | H9 | 119.9° | 120.0° |
| C9 | C | N | N2 | 178.8° | 180.0° |
| C | C9 | C10 | H6 | 152.0° | 60.0° |
| C | C9 | C10 | H7 | 32.3° | 60.0° |
| C | C9 | H8 | H9 | 120.4° | 120.0° |
| N | C | C9 | C10 | 39.1° | 90.0° |
| N | C | C9 | H8 | 80.8° | 30.0° |
| N | C | C9 | H9 | 159.0° | 150.1° |
| C9 | C10 | C11 | H4 | 116.0° | 60.0° |
| C9 | C10 | C11 | H5 | 3.2° | 59.9° |
| C9 | C10 | H6 | H7 | 119.6° | 120.0° |
| C10 | C9 | H8 | H9 | 120.4° | 119.9° |
| H3 | O | C11 | H4 | 59.6° | 60.1° |
| H3 | O | C11 | H5 | 59.7° | 59.9° |
| H4 | C11 | C10 | H6 | 123.8° | 180.0° |
| H4 | C11 | C10 | H7 | 4.1° | 60.0° |
| H5 | C11 | C10 | H6 | 117.0° | 60.0° |
| H5 | C11 | C10 | H7 | 123.3° | 180.0° |
| H6 | C10 | C9 | H8 | 32.1° | 60.0° |
| H6 | C10 | C9 | H9 | 88.1° | 180.0° |
| H7 | C10 | C9 | H8 | 87.6° | 180.0° |
| H7 | C10 | C9 | H9 | 152.2° | 60.0° |
| H10 | C8 | H11 | H12 | 120.0° | 120.0° |
| H13 | C13 | H14 | H15 | 120.0° | 120.1° |
| H16 | C12 | H17 | H18 | 120.0° | 120.0° |
| H19 | C14 | H20 | H21 | 120.0° | 120.0° |
