YQD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C3 | sing | 1.74Å | 1.77Å | |
| C4 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| N1 | C5 | sing | 1.39Å | 1.40Å | |
| N1 | C7 | sing | 1.34Å | 1.37Å | |
| O1 | C7 | doub | 1.22Å | 1.36Å | |
| C3 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
| C7 | N2 | sing | 1.34Å | 1.42Å | |
| C2 | C11 | sing | 1.48Å | 1.52Å | |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C8 | sing | 1.47Å | 1.43Å | |
| N2 | C8 | sing | 1.37Å | 1.35Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.29Å | Aromatic |
| C11 | C16 | doub | 1.39Å | 1.31Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.53Å | Aromatic |
| C17 | C12 | sing | 1.51Å | 1.52Å | |
| C8 | N4 | doub | 1.31Å | 1.34Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.51Å | Aromatic |
| N3 | C9 | doub | 1.31Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.32Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.31Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.52Å | Aromatic |
| C14 | N5 | sing | 1.40Å | 1.44Å | |
| N4 | C9 | sing | 1.33Å | 1.44Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| N5 | S1 | sing | 1.66Å | 1.68Å | |
| S1 | O3 | doub | 1.42Å | 1.46Å | |
| S1 | O2 | doub | 1.42Å | 1.45Å | |
| S1 | C18 | sing | 1.81Å | 1.81Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| N5 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C3 | C4 | 114.5° | 119.8° |
| CL1 | C3 | C2 | 123.1° | 119.8° |
| C3 | C4 | C5 | 119.1° | 120.0° |
| C4 | C3 | C2 | 122.4° | 120.4° |
| C3 | C4 | H2 | 120.4° | 120.0° |
| C4 | C5 | N1 | 119.5° | 121.3° |
| C4 | C5 | C6 | 119.1° | 119.9° |
| C5 | C4 | H2 | 120.5° | 120.0° |
| C5 | N1 | C7 | 120.7° | 121.0° |
| N1 | C5 | C6 | 121.4° | 118.8° |
| C5 | N1 | H1 | 119.7° | 119.5° |
| N1 | C7 | O1 | 120.5° | 118.6° |
| N1 | C7 | N2 | 119.2° | 122.7° |
| C7 | N1 | H1 | 119.7° | 119.5° |
| O1 | C7 | N2 | 120.3° | 118.7° |
| C3 | C2 | C11 | 119.8° | 120.0° |
| C3 | C2 | C1 | 119.3° | 120.1° |
| C5 | C6 | C1 | 122.0° | 120.1° |
| C5 | C6 | C8 | 115.9° | 118.1° |
| C7 | N2 | C8 | 120.0° | 120.9° |
| C7 | N2 | N3 | 122.2° | 133.1° |
| C11 | C2 | C1 | 120.8° | 120.0° |
| C2 | C11 | C16 | 121.0° | 120.0° |
| C2 | C11 | C12 | 118.4° | 120.1° |
| C2 | C1 | C6 | 118.0° | 119.5° |
| C2 | C1 | H11 | 121.0° | 120.3° |
| C1 | C6 | C8 | 122.1° | 121.8° |
| C6 | C1 | H11 | 121.0° | 120.2° |
| C6 | C8 | N2 | 122.9° | 118.4° |
| C6 | C8 | N4 | 131.1° | 133.8° |
| C8 | N2 | N3 | 117.8° | 105.9° |
| N2 | C8 | N4 | 106.0° | 107.7° |
| N2 | N3 | C9 | 101.1° | 107.1° |
| C16 | C11 | C12 | 120.6° | 119.9° |
| C11 | C16 | C15 | 119.6° | 119.9° |
| C11 | C16 | H12 | 120.2° | 120.1° |
| C11 | C12 | C17 | 122.1° | 120.0° |
| C11 | C12 | C13 | 120.0° | 120.0° |
| C17 | C12 | C13 | 117.9° | 120.0° |
| C12 | C17 | H8 | 109.5° | 109.4° |
| C12 | C17 | H9 | 109.5° | 109.5° |
| C12 | C17 | H10 | 109.5° | 109.5° |
| C8 | N4 | C9 | 103.7° | 109.7° |
| C16 | C15 | C14 | 119.5° | 120.1° |
| C16 | C15 | H7 | 120.3° | 119.9° |
| C15 | C16 | H12 | 120.2° | 120.0° |
| N3 | C9 | N4 | 111.4° | 109.5° |
| N3 | C9 | C10 | 125.3° | 125.3° |
| C12 | C13 | C14 | 118.3° | 120.1° |
| C12 | C13 | H6 | 120.8° | 120.0° |
| C15 | C14 | C13 | 122.0° | 120.1° |
| C15 | C14 | N5 | 118.6° | 120.0° |
| C14 | C15 | H7 | 120.2° | 120.0° |
| C13 | C14 | N5 | 119.4° | 119.9° |
| C14 | C13 | H6 | 120.9° | 119.9° |
| C14 | N5 | S1 | 121.6° | 120.0° |
| C14 | N5 | H16 | 106.3° | 120.0° |
| N4 | C9 | C10 | 123.3° | 125.2° |
| C9 | C10 | H3 | 109.5° | 109.5° |
| C9 | C10 | H4 | 109.5° | 109.5° |
| C9 | C10 | H5 | 109.5° | 109.4° |
| N5 | S1 | O3 | 106.2° | 104.3° |
| N5 | S1 | O2 | 112.4° | 104.2° |
| N5 | S1 | C18 | 108.2° | 104.5° |
| S1 | N5 | H16 | 106.3° | 120.0° |
| O3 | S1 | O2 | 106.4° | 121.0° |
| O3 | S1 | C18 | 113.0° | 110.5° |
| O2 | S1 | C18 | 110.7° | 110.6° |
| S1 | C18 | H13 | 109.5° | 109.5° |
| S1 | C18 | H14 | 109.4° | 109.4° |
| S1 | C18 | H15 | 109.4° | 109.5° |
| H3 | C10 | H4 | 109.4° | 109.5° |
| H3 | C10 | H5 | 109.5° | 109.5° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H8 | C17 | H9 | 109.4° | 109.4° |
| H8 | C17 | H10 | 109.5° | 109.5° |
| H9 | C17 | H10 | 109.5° | 109.5° |
| H13 | C18 | H14 | 109.5° | 109.5° |
| H13 | C18 | H15 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C3 | C4 | C2 | 178.2° | 180.0° |
| CL1 | C3 | C4 | C5 | 179.4° | 179.9° |
| CL1 | C3 | C2 | C11 | 1.1° | 0.0° |
| CL1 | C3 | C2 | C1 | 179.5° | 180.0° |
| CL1 | C3 | C4 | H2 | 0.6° | 0.0° |
| C3 | C4 | C5 | H2 | 180.0° | 179.9° |
| C3 | C4 | C5 | N1 | 179.4° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | C3 | C2 | C11 | 179.2° | 180.0° |
| C4 | C3 | C2 | C1 | 1.4° | 0.0° |
| C4 | C5 | N1 | C6 | 179.2° | 180.0° |
| C4 | C5 | N1 | C7 | 179.4° | 180.0° |
| C5 | C4 | C3 | C2 | 1.1° | 0.0° |
| C4 | C5 | C6 | C1 | 0.5° | 0.0° |
| C4 | C5 | C6 | C8 | 179.3° | 180.0° |
| C4 | C5 | N1 | H1 | 0.6° | 0.3° |
| C5 | N1 | C7 | H1 | 180.0° | 179.7° |
| C5 | N1 | C7 | O1 | 179.2° | 180.0° |
| C5 | N1 | C7 | N2 | 0.5° | 0.0° |
| N1 | C5 | C6 | C1 | 178.7° | 180.0° |
| N1 | C5 | C6 | C8 | 0.1° | 0.0° |
| N1 | C5 | C4 | H2 | 0.6° | 0.1° |
| N1 | C7 | O1 | N2 | 179.7° | 180.0° |
| C7 | N1 | C5 | C6 | 0.2° | 0.0° |
| N1 | C7 | N2 | C8 | 1.2° | 0.0° |
| N1 | C7 | N2 | N3 | 179.3° | 179.9° |
| O1 | C7 | N2 | C8 | 178.5° | 180.0° |
| O1 | C7 | N2 | N3 | 0.4° | 0.0° |
| O1 | C7 | N1 | H1 | 0.8° | 0.3° |
| C3 | C2 | C11 | C1 | 179.4° | 180.0° |
| C3 | C2 | C1 | C6 | 0.7° | 0.0° |
| C3 | C2 | C11 | C16 | 111.1° | 115.0° |
| C3 | C2 | C11 | C12 | 68.0° | 65.8° |
| C2 | C3 | C4 | H2 | 178.9° | 180.0° |
| C3 | C2 | C1 | H11 | 179.3° | 180.0° |
| C5 | C6 | C1 | C2 | 0.2° | 0.0° |
| C5 | C6 | C1 | C8 | 178.8° | 180.0° |
| C5 | C6 | C8 | N2 | 0.6° | 0.0° |
| C5 | C6 | C8 | N4 | 179.9° | 180.0° |
| C6 | C5 | N1 | H1 | 179.8° | 179.7° |
| C6 | C5 | C4 | H2 | 179.8° | 180.0° |
| C5 | C6 | C1 | H11 | 179.8° | 180.0° |
| C7 | N2 | C8 | C6 | 1.3° | 0.0° |
| C7 | N2 | C8 | N3 | 178.2° | 180.0° |
| C7 | N2 | C8 | N4 | 179.3° | 180.0° |
| C7 | N2 | N3 | C9 | 179.1° | 180.0° |
| N2 | C7 | N1 | H1 | 179.6° | 179.7° |
| C11 | C2 | C1 | C6 | 179.9° | 180.0° |
| C2 | C11 | C16 | C12 | 179.1° | 179.2° |
| C2 | C11 | C12 | C17 | 0.8° | 0.3° |
| C2 | C11 | C16 | C15 | 179.3° | 180.0° |
| C2 | C11 | C12 | C13 | 178.9° | 179.7° |
| C11 | C2 | C1 | H11 | 0.1° | 0.0° |
| C2 | C11 | C16 | H12 | 0.7° | 0.8° |
| C2 | C1 | C6 | H11 | 180.0° | 180.0° |
| C2 | C1 | C6 | C8 | 179.0° | 180.0° |
| C1 | C2 | C11 | C16 | 68.2° | 65.1° |
| C1 | C2 | C11 | C12 | 112.6° | 114.1° |
| C1 | C6 | C8 | N2 | 179.5° | 180.0° |
| C1 | C6 | C8 | N4 | 1.2° | 0.0° |
| C6 | C8 | N2 | N4 | 179.5° | 180.0° |
| C6 | C8 | N2 | N3 | 179.4° | 180.0° |
| C6 | C8 | N4 | C9 | 179.9° | 180.0° |
| C8 | C6 | C1 | H11 | 1.0° | 0.0° |
| C8 | N2 | N3 | C9 | 1.0° | 0.0° |
| N2 | C8 | N4 | C9 | 0.7° | 0.0° |
| N3 | N2 | C8 | N4 | 1.1° | 0.0° |
| N2 | N3 | C9 | N4 | 0.5° | 0.0° |
| N2 | N3 | C9 | C10 | 179.5° | 180.0° |
| C16 | C11 | C12 | C17 | 179.9° | 179.5° |
| C11 | C16 | C15 | H12 | 180.0° | 179.1° |
| C16 | C11 | C12 | C13 | 0.3° | 0.5° |
| C11 | C16 | C15 | C14 | 0.6° | 0.5° |
| C11 | C16 | C15 | H7 | 179.5° | 179.4° |
| C11 | C12 | C17 | C13 | 179.7° | 179.9° |
| C12 | C11 | C16 | C15 | 0.2° | 0.8° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C11 | C12 | C13 | H6 | 179.7° | 179.7° |
| C11 | C12 | C17 | H8 | 89.8° | 90.0° |
| C11 | C12 | C17 | H9 | 150.2° | 150.0° |
| C11 | C12 | C17 | H10 | 30.2° | 29.9° |
| C12 | C11 | C16 | H12 | 179.8° | 180.0° |
| C17 | C12 | C13 | C14 | 180.0° | 179.9° |
| C17 | C12 | C13 | H6 | 0.0° | 0.2° |
| C12 | C17 | H8 | H9 | 120.0° | 120.0° |
| C12 | C17 | H8 | H10 | 120.0° | 120.0° |
| C12 | C17 | H9 | H10 | 120.0° | 120.1° |
| C8 | N4 | C9 | N3 | 0.1° | 0.0° |
| C8 | N4 | C9 | C10 | 179.9° | 180.0° |
| C16 | C15 | C14 | H7 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.5° | 0.0° |
| C16 | C15 | C14 | N5 | 178.6° | 180.0° |
| N3 | C9 | N4 | C10 | 179.9° | 180.0° |
| N3 | C9 | C10 | H3 | 0.0° | 90.0° |
| N3 | C9 | C10 | H4 | 120.0° | 150.0° |
| N3 | C9 | C10 | H5 | 120.0° | 30.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.3° |
| C12 | C13 | C14 | H6 | 180.0° | 179.7° |
| C12 | C13 | C14 | N5 | 179.0° | 179.8° |
| C13 | C12 | C17 | H8 | 89.8° | 90.1° |
| C13 | C12 | C17 | H9 | 30.1° | 29.9° |
| C13 | C12 | C17 | H10 | 150.1° | 150.0° |
| C15 | C14 | C13 | N5 | 179.1° | 179.9° |
| C15 | C14 | N5 | S1 | 114.7° | 104.8° |
| C15 | C14 | C13 | H6 | 179.9° | 180.0° |
| C14 | C15 | C16 | H12 | 179.4° | 179.7° |
| C15 | C14 | N5 | H16 | 123.6° | 75.2° |
| C13 | C14 | N5 | S1 | 66.1° | 75.2° |
| C13 | C14 | C15 | H7 | 179.5° | 180.0° |
| C13 | C14 | N5 | H16 | 55.5° | 104.9° |
| C14 | N5 | S1 | H16 | 121.7° | 179.9° |
| C14 | N5 | S1 | O3 | 166.7° | 179.7° |
| C14 | N5 | S1 | O2 | 50.8° | 51.9° |
| C14 | N5 | S1 | C18 | 71.7° | 64.2° |
| N5 | C14 | C13 | H6 | 1.0° | 0.1° |
| N5 | C14 | C15 | H7 | 1.4° | 0.1° |
| N4 | C9 | C10 | H3 | 179.9° | 90.0° |
| N4 | C9 | C10 | H4 | 60.1° | 30.0° |
| N4 | C9 | C10 | H5 | 59.9° | 150.0° |
| C9 | C10 | H3 | H4 | 120.0° | 120.0° |
| C9 | C10 | H3 | H5 | 120.0° | 120.0° |
| C9 | C10 | H4 | H5 | 120.0° | 119.9° |
| N5 | S1 | O3 | O2 | 119.9° | 116.7° |
| N5 | S1 | O3 | C18 | 118.5° | 111.8° |
| N5 | S1 | O2 | C18 | 121.2° | 111.7° |
| N5 | S1 | C18 | H13 | 180.0° | 65.0° |
| N5 | S1 | C18 | H14 | 60.0° | 175.1° |
| N5 | S1 | C18 | H15 | 60.0° | 55.1° |
| O3 | S1 | O2 | C18 | 123.1° | 131.5° |
| O3 | S1 | C18 | H13 | 62.8° | 46.7° |
| O3 | S1 | C18 | H14 | 57.3° | 73.3° |
| O3 | S1 | C18 | H15 | 177.2° | 166.7° |
| O3 | S1 | N5 | H16 | 45.0° | 0.3° |
| O2 | S1 | C18 | H13 | 56.4° | 176.6° |
| O2 | S1 | C18 | H14 | 176.4° | 63.5° |
| O2 | S1 | C18 | H15 | 63.6° | 56.5° |
| O2 | S1 | N5 | H16 | 70.8° | 128.2° |
| S1 | C18 | H13 | H14 | 120.0° | 120.0° |
| S1 | C18 | H13 | H15 | 120.0° | 120.0° |
| S1 | C18 | H14 | H15 | 120.0° | 120.0° |
| C18 | S1 | N5 | H16 | 166.6° | 115.7° |
| H3 | C10 | H4 | H5 | 120.0° | 120.1° |
| H7 | C15 | C16 | H12 | 0.5° | 0.3° |
| H8 | C17 | H9 | H10 | 120.0° | 120.0° |
| H13 | C18 | H14 | H15 | 120.0° | 120.0° |
