ZQY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | C14 | sing | 1.51Å | 1.53Å | |
| S1 | C14 | sing | 1.75Å | 1.77Å | Aromatic |
| S1 | C11 | sing | 1.76Å | 1.81Å | Aromatic |
| C14 | C15 | doub | 1.32Å | 1.37Å | Aromatic |
| C11 | N2 | doub | 1.34Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C10 | sing | 1.45Å | 1.42Å | Aromatic |
| N2 | C12 | sing | 1.32Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.42Å | 1.44Å | Aromatic |
| C12 | O1 | sing | 1.36Å | 1.40Å | |
| C12 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| O1 | C13 | sing | 1.43Å | 1.40Å | |
| C9 | N3 | sing | 1.32Å | 1.39Å | Aromatic |
| C9 | N1 | sing | 1.38Å | 1.45Å | |
| N1 | C8 | sing | 1.47Å | 1.45Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | C3 | sing | 1.51Å | 1.53Å | |
| C3 | C2 | doub | 1.38Å | 1.32Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.53Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.53Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.32Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.32Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.53Å | Aromatic |
| C6 | O2 | sing | 1.36Å | 1.40Å | |
| N7 | N6 | sing | 1.29Å | 1.37Å | Aromatic |
| N7 | C20 | doub | 1.31Å | 1.31Å | Aromatic |
| N6 | N5 | doub | 1.29Å | 1.37Å | Aromatic |
| O2 | C19 | sing | 1.43Å | 1.40Å | |
| C19 | C20 | sing | 1.51Å | 1.53Å | |
| C20 | N4 | sing | 1.35Å | 1.31Å | Aromatic |
| N5 | N4 | sing | 1.29Å | 1.37Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 109.4° | 109.5° |
| C18 | C17 | H12 | 109.5° | 109.5° |
| C18 | C17 | H13 | 109.5° | 109.5° |
| C17 | C18 | H19 | 109.5° | 109.4° |
| C17 | C18 | H20 | 109.5° | 109.5° |
| C17 | C18 | H21 | 109.5° | 109.5° |
| C17 | C16 | C14 | 109.6° | 109.5° |
| C16 | C17 | H12 | 109.5° | 109.5° |
| C16 | C17 | H13 | 109.5° | 109.5° |
| C17 | C16 | H17 | 109.4° | 109.5° |
| C17 | C16 | H18 | 109.4° | 109.5° |
| C16 | C14 | S1 | 124.5° | 124.3° |
| C16 | C14 | C15 | 124.6° | 124.3° |
| C14 | C16 | H17 | 109.4° | 109.4° |
| C14 | C16 | H18 | 109.5° | 109.4° |
| C14 | S1 | C11 | 90.0° | 92.2° |
| S1 | C14 | C15 | 110.9° | 111.3° |
| S1 | C11 | N2 | 128.2° | 131.2° |
| S1 | C11 | C10 | 112.1° | 109.6° |
| C14 | C15 | C10 | 117.3° | 114.9° |
| C14 | C15 | H11 | 121.4° | 122.5° |
| N2 | C11 | C10 | 119.7° | 119.2° |
| C11 | N2 | C12 | 120.5° | 121.0° |
| C11 | C10 | C15 | 109.7° | 112.0° |
| C11 | C10 | C9 | 117.0° | 117.6° |
| C15 | C10 | C9 | 133.3° | 130.4° |
| C10 | C15 | H11 | 121.3° | 122.6° |
| N2 | C12 | O1 | 118.3° | 119.0° |
| N2 | C12 | N3 | 122.7° | 122.0° |
| C10 | C9 | N3 | 121.5° | 119.0° |
| C10 | C9 | N1 | 119.3° | 120.5° |
| O1 | C12 | N3 | 119.1° | 119.0° |
| C12 | O1 | C13 | 114.7° | 117.0° |
| C12 | N3 | C9 | 118.6° | 121.2° |
| O1 | C13 | H8 | 109.5° | 109.5° |
| O1 | C13 | H9 | 109.5° | 109.5° |
| O1 | C13 | H10 | 109.5° | 109.5° |
| N3 | C9 | N1 | 119.2° | 120.5° |
| C9 | N1 | C8 | 120.1° | 120.0° |
| C9 | N1 | H1 | 106.7° | 120.0° |
| N1 | C8 | C7 | 109.4° | 109.4° |
| C8 | N1 | H1 | 106.8° | 120.0° |
| N1 | C8 | H6 | 109.5° | 109.5° |
| N1 | C8 | H7 | 109.5° | 109.4° |
| C8 | C7 | C3 | 109.5° | 109.5° |
| C8 | C7 | H4 | 109.5° | 109.5° |
| C8 | C7 | H5 | 109.5° | 109.5° |
| C7 | C8 | H6 | 109.5° | 109.5° |
| C7 | C8 | H7 | 109.5° | 109.5° |
| C7 | C3 | C2 | 120.0° | 119.9° |
| C7 | C3 | C4 | 120.0° | 120.0° |
| C3 | C7 | H4 | 109.4° | 109.5° |
| C3 | C7 | H5 | 109.5° | 109.5° |
| C2 | C3 | C4 | 120.0° | 120.1° |
| C3 | C2 | C1 | 120.0° | 120.0° |
| C3 | C2 | H15 | 120.0° | 120.0° |
| C3 | C4 | C5 | 120.0° | 120.1° |
| C3 | C4 | H2 | 120.0° | 120.0° |
| C2 | C1 | C6 | 120.0° | 119.9° |
| C2 | C1 | H14 | 120.0° | 120.0° |
| C1 | C2 | H15 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C5 | C4 | H2 | 120.0° | 119.9° |
| C4 | C5 | H3 | 120.0° | 120.0° |
| C1 | C6 | C5 | 120.0° | 119.9° |
| C1 | C6 | O2 | 119.9° | 120.0° |
| C6 | C1 | H14 | 120.0° | 120.0° |
| C5 | C6 | O2 | 120.1° | 120.1° |
| C6 | C5 | H3 | 120.0° | 120.0° |
| C6 | O2 | C19 | 113.7° | 117.0° |
| N6 | N7 | C20 | 105.1° | 108.0° |
| N7 | N6 | N5 | 107.6° | 109.4° |
| N7 | C20 | C19 | 122.7° | 126.7° |
| N7 | C20 | N4 | 114.5° | 106.7° |
| N6 | N5 | N4 | 107.9° | 108.8° |
| O2 | C19 | C20 | 109.4° | 109.5° |
| O2 | C19 | H22 | 109.5° | 109.5° |
| O2 | C19 | H23 | 109.5° | 109.5° |
| C19 | C20 | N4 | 122.8° | 126.6° |
| C20 | C19 | H22 | 109.5° | 109.5° |
| C20 | C19 | H23 | 109.5° | 109.5° |
| C20 | N4 | N5 | 104.9° | 107.1° |
| C20 | N4 | H16 | 127.6° | 126.5° |
| N5 | N4 | H16 | 127.5° | 126.4° |
| H4 | C7 | H5 | 109.5° | 109.4° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H8 | C13 | H9 | 109.4° | 109.5° |
| H8 | C13 | H10 | 109.4° | 109.4° |
| H9 | C13 | H10 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.5° | 109.5° |
| H17 | C16 | H18 | 109.5° | 109.5° |
| H19 | C18 | H20 | 109.5° | 109.5° |
| H19 | C18 | H21 | 109.4° | 109.5° |
| H20 | C18 | H21 | 109.5° | 109.5° |
| H22 | C19 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H12 | 120.0° | 120.0° |
| C18 | C17 | C16 | H13 | 120.0° | 120.0° |
| C18 | C17 | C16 | C14 | 176.4° | 180.0° |
| C18 | C17 | H12 | H13 | 120.0° | 120.0° |
| C18 | C17 | C16 | H17 | 63.6° | 60.0° |
| C18 | C17 | C16 | H18 | 56.4° | 60.0° |
| C17 | C18 | H19 | H20 | 120.0° | 120.0° |
| C17 | C18 | H19 | H21 | 120.0° | 120.0° |
| C17 | C18 | H20 | H21 | 120.0° | 120.0° |
| C17 | C16 | C14 | H17 | 120.0° | 120.0° |
| C17 | C16 | C14 | H18 | 120.0° | 120.0° |
| C17 | C16 | C14 | S1 | 85.8° | 90.0° |
| C17 | C16 | C14 | C15 | 94.3° | 90.0° |
| C16 | C17 | H12 | H13 | 120.1° | 120.0° |
| C17 | C16 | H17 | H18 | 119.9° | 120.1° |
| C16 | C17 | C18 | H19 | 180.0° | 60.0° |
| C16 | C17 | C18 | H20 | 60.0° | 60.0° |
| C16 | C17 | C18 | H21 | 60.0° | 180.0° |
| C16 | C14 | S1 | C15 | 179.9° | 180.0° |
| C16 | C14 | S1 | C11 | 180.0° | 180.0° |
| C16 | C14 | C15 | C10 | 180.0° | 180.0° |
| C16 | C14 | C15 | H11 | 0.0° | 0.0° |
| C14 | C16 | C17 | H12 | 56.4° | 60.0° |
| C14 | C16 | C17 | H13 | 63.6° | 60.0° |
| C14 | C16 | H17 | H18 | 120.0° | 119.9° |
| C14 | S1 | C11 | N2 | 179.9° | 180.0° |
| C14 | S1 | C11 | C10 | 0.0° | 0.0° |
| S1 | C14 | C15 | C10 | 0.1° | 0.0° |
| S1 | C14 | C15 | H11 | 179.9° | 180.0° |
| S1 | C14 | C16 | H17 | 154.2° | 150.0° |
| S1 | C14 | C16 | H18 | 34.2° | 30.0° |
| C11 | S1 | C14 | C15 | 0.0° | 0.0° |
| S1 | C11 | N2 | C10 | 179.9° | 180.0° |
| S1 | C11 | C10 | C15 | 0.0° | 0.0° |
| S1 | C11 | N2 | C12 | 180.0° | 180.0° |
| S1 | C11 | C10 | C9 | 180.0° | 180.0° |
| C14 | C15 | C10 | C11 | 0.1° | 0.0° |
| C14 | C15 | C10 | H11 | 180.0° | 179.9° |
| C14 | C15 | C10 | C9 | 180.0° | 180.0° |
| C15 | C14 | C16 | H17 | 25.7° | 30.0° |
| C15 | C14 | C16 | H18 | 145.7° | 150.0° |
| N2 | C11 | C10 | C15 | 180.0° | 180.0° |
| N2 | C11 | C10 | C9 | 0.1° | 0.0° |
| C11 | N2 | C12 | O1 | 179.9° | 180.0° |
| C11 | N2 | C12 | N3 | 0.1° | 0.0° |
| C11 | C10 | C15 | C9 | 179.9° | 179.9° |
| C10 | C11 | N2 | C12 | 0.0° | 0.0° |
| C11 | C10 | C9 | N3 | 0.0° | 0.0° |
| C11 | C10 | C9 | N1 | 179.9° | 180.0° |
| C11 | C10 | C15 | H11 | 179.9° | 180.0° |
| C15 | C10 | C9 | N3 | 180.0° | 180.0° |
| C15 | C10 | C9 | N1 | 0.0° | 0.1° |
| N2 | C12 | O1 | N3 | 179.8° | 180.0° |
| N2 | C12 | O1 | C13 | 173.6° | 0.0° |
| N2 | C12 | N3 | C9 | 0.1° | 0.1° |
| C10 | C9 | N3 | C12 | 0.1° | 0.1° |
| C10 | C9 | N3 | N1 | 180.0° | 179.9° |
| C10 | C9 | N1 | C8 | 178.9° | 180.0° |
| C10 | C9 | N1 | H1 | 59.6° | 0.4° |
| C9 | C10 | C15 | H11 | 0.0° | 0.1° |
| O1 | C12 | N3 | C9 | 179.9° | 180.0° |
| C12 | O1 | C13 | H8 | 180.0° | 60.0° |
| C12 | O1 | C13 | H9 | 60.0° | 180.0° |
| C12 | O1 | C13 | H10 | 60.0° | 60.0° |
| N3 | C12 | O1 | C13 | 6.6° | 180.0° |
| C12 | N3 | C9 | N1 | 180.0° | 180.0° |
| O1 | C13 | H8 | H9 | 120.0° | 120.0° |
| O1 | C13 | H8 | H10 | 120.0° | 120.0° |
| O1 | C13 | H9 | H10 | 120.0° | 120.1° |
| N3 | C9 | N1 | C8 | 1.0° | 0.1° |
| N3 | C9 | N1 | H1 | 120.5° | 179.7° |
| C9 | N1 | C8 | H1 | 121.5° | 179.6° |
| C9 | N1 | C8 | C7 | 105.6° | 179.7° |
| C9 | N1 | C8 | H6 | 134.4° | 59.7° |
| C9 | N1 | C8 | H7 | 14.4° | 60.3° |
| N1 | C8 | C7 | H6 | 120.0° | 120.0° |
| N1 | C8 | C7 | H7 | 120.0° | 119.9° |
| N1 | C8 | C7 | C3 | 169.5° | 180.0° |
| N1 | C8 | C7 | H4 | 70.5° | 60.0° |
| N1 | C8 | C7 | H5 | 49.5° | 60.0° |
| N1 | C8 | H6 | H7 | 120.0° | 120.0° |
| C8 | C7 | C3 | H4 | 120.0° | 120.1° |
| C8 | C7 | C3 | H5 | 120.0° | 120.0° |
| C8 | C7 | C3 | C2 | 81.5° | 90.1° |
| C8 | C7 | C3 | C4 | 98.5° | 90.5° |
| C7 | C8 | N1 | H1 | 15.9° | 0.1° |
| C8 | C7 | H4 | H5 | 120.0° | 120.0° |
| C7 | C8 | H6 | H7 | 120.0° | 120.1° |
| C7 | C3 | C2 | C4 | 180.0° | 179.4° |
| C7 | C3 | C2 | C1 | 180.0° | 180.0° |
| C7 | C3 | C4 | C5 | 180.0° | 180.0° |
| C7 | C3 | C4 | H2 | 0.1° | 0.3° |
| C3 | C7 | H4 | H5 | 120.0° | 120.0° |
| C3 | C7 | C8 | H6 | 49.5° | 60.0° |
| C3 | C7 | C8 | H7 | 70.5° | 60.1° |
| C7 | C3 | C2 | H15 | 0.0° | 0.3° |
| C3 | C2 | C1 | H15 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.1° | 0.5° |
| C3 | C2 | C1 | C6 | 0.1° | 0.3° |
| C2 | C3 | C4 | H2 | 179.9° | 179.7° |
| C2 | C3 | C7 | H4 | 158.5° | 30.0° |
| C2 | C3 | C7 | H5 | 38.5° | 150.0° |
| C3 | C2 | C1 | H14 | 179.9° | 179.8° |
| C4 | C3 | C2 | C1 | 0.1° | 0.5° |
| C3 | C4 | C5 | H2 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C3 | C4 | C5 | H3 | 179.9° | 179.8° |
| C4 | C3 | C7 | H4 | 21.5° | 149.4° |
| C4 | C3 | C7 | H5 | 141.5° | 29.5° |
| C4 | C3 | C2 | H15 | 179.9° | 179.8° |
| C2 | C1 | C6 | H14 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C2 | C1 | C6 | O2 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.1° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | O2 | 180.0° | 180.0° |
| C1 | C6 | C5 | O2 | 179.9° | 179.9° |
| C1 | C6 | O2 | C19 | 57.8° | 0.0° |
| C1 | C6 | C5 | H3 | 179.9° | 179.9° |
| C6 | C1 | C2 | H15 | 179.9° | 180.0° |
| C5 | C6 | O2 | C19 | 122.2° | 180.0° |
| C6 | C5 | C4 | H2 | 179.9° | 180.0° |
| C5 | C6 | C1 | H14 | 179.9° | 179.9° |
| C6 | O2 | C19 | C20 | 100.7° | 180.0° |
| O2 | C6 | C5 | H3 | 0.0° | 0.0° |
| O2 | C6 | C1 | H14 | 0.0° | 0.0° |
| C6 | O2 | C19 | H22 | 139.3° | 60.0° |
| C6 | O2 | C19 | H23 | 19.3° | 60.0° |
| N6 | N7 | C20 | C19 | 180.0° | 179.7° |
| N6 | N7 | C20 | N4 | 0.1° | 0.0° |
| N7 | N6 | N5 | N4 | 0.0° | 0.0° |
| C20 | N7 | N6 | N5 | 0.0° | 0.0° |
| N7 | C20 | C19 | O2 | 42.8° | 179.7° |
| N7 | C20 | C19 | N4 | 180.0° | 179.7° |
| N7 | C20 | N4 | N5 | 0.0° | 0.0° |
| N7 | C20 | N4 | H16 | 180.0° | 180.0° |
| N7 | C20 | C19 | H22 | 162.8° | 60.3° |
| N7 | C20 | C19 | H23 | 77.2° | 59.7° |
| N6 | N5 | N4 | C20 | 0.0° | 0.0° |
| N6 | N5 | N4 | H16 | 180.0° | 180.0° |
| O2 | C19 | C20 | H22 | 120.0° | 120.0° |
| O2 | C19 | C20 | H23 | 120.0° | 120.0° |
| O2 | C19 | C20 | N4 | 137.2° | 0.0° |
| O2 | C19 | H22 | H23 | 120.1° | 120.0° |
| C19 | C20 | N4 | N5 | 180.0° | 179.7° |
| C19 | C20 | N4 | H16 | 0.0° | 0.3° |
| C20 | C19 | H22 | H23 | 120.0° | 120.0° |
| C20 | N4 | N5 | H16 | 180.0° | 180.0° |
| N4 | C20 | C19 | H22 | 17.2° | 120.0° |
| N4 | C20 | C19 | H23 | 102.8° | 120.0° |
| H1 | N1 | C8 | H6 | 104.1° | 119.9° |
| H1 | N1 | C8 | H7 | 135.9° | 120.1° |
| H2 | C4 | C5 | H3 | 0.1° | 0.0° |
| H4 | C7 | C8 | H6 | 169.5° | 180.0° |
| H4 | C7 | C8 | H7 | 49.5° | 60.0° |
| H5 | C7 | C8 | H6 | 70.5° | 60.0° |
| H5 | C7 | C8 | H7 | 169.5° | 180.0° |
| H8 | C13 | H9 | H10 | 120.0° | 120.0° |
| H12 | C17 | C16 | H17 | 176.4° | 60.0° |
| H12 | C17 | C16 | H18 | 63.6° | 179.9° |
| H12 | C17 | C18 | H19 | 60.0° | 180.0° |
| H12 | C17 | C18 | H20 | 60.0° | 60.0° |
| H12 | C17 | C18 | H21 | 180.0° | 60.0° |
| H13 | C17 | C16 | H17 | 56.4° | 180.0° |
| H13 | C17 | C16 | H18 | 176.4° | 59.9° |
| H13 | C17 | C18 | H19 | 60.0° | 60.0° |
| H13 | C17 | C18 | H20 | NaN° | 180.0° |
| H13 | C17 | C18 | H21 | 60.0° | 60.0° |
| H14 | C1 | C2 | H15 | 0.1° | 0.0° |
| H19 | C18 | H20 | H21 | 119.9° | 120.1° |
