QGZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C6 | doub | 1.22Å | 1.22Å | |
| O2 | C6 | sing | 1.35Å | 1.22Å | |
| C6 | C5 | sing | 1.47Å | 1.45Å | |
| C5 | C4 | sing | 1.41Å | 1.39Å | Aromatic |
| C5 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | N3 | doub | 1.30Å | 1.32Å | Aromatic |
| C9 | C8 | sing | 1.53Å | 1.50Å | |
| C9 | C10 | sing | 1.53Å | 1.47Å | |
| C7 | C8 | sing | 1.51Å | 1.46Å | |
| C7 | N2 | sing | 1.34Å | 1.37Å | Aromatic |
| C8 | C10 | sing | 1.53Å | 1.50Å | |
| N3 | N2 | sing | 1.40Å | 1.37Å | Aromatic |
| N2 | C3 | sing | 1.40Å | 1.43Å | |
| C17 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | S1 | sing | 1.76Å | 1.76Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | N1 | sing | 1.40Å | 1.42Å | |
| C1 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| N1 | S1 | sing | 1.66Å | 1.63Å | |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| S1 | O4 | doub | 1.42Å | 1.43Å | |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| O2 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C6 | O2 | 121.3° | 120.0° |
| O3 | C6 | C5 | 120.6° | 120.0° |
| O2 | C6 | C5 | 118.0° | 120.0° |
| C6 | O2 | H17 | 109.5° | 117.0° |
| C6 | C5 | C4 | 127.8° | 126.4° |
| C6 | C5 | C7 | 126.9° | 126.4° |
| C4 | C5 | C7 | 105.4° | 107.2° |
| C5 | C4 | N3 | 111.4° | 108.0° |
| C5 | C4 | H3 | 124.3° | 126.0° |
| C5 | C7 | C8 | 130.0° | 126.3° |
| C5 | C7 | N2 | 106.8° | 107.3° |
| C4 | N3 | N2 | 106.4° | 109.0° |
| N3 | C4 | H3 | 124.3° | 126.0° |
| C8 | C9 | C10 | 60.6° | 60.0° |
| C9 | C8 | C7 | 118.7° | 117.5° |
| C9 | C8 | C10 | 58.7° | 60.0° |
| C9 | C8 | H4 | 115.8° | 117.5° |
| C8 | C9 | H6 | 119.9° | 117.5° |
| C8 | C9 | H5 | 119.9° | 117.5° |
| C9 | C10 | C8 | 60.7° | 60.0° |
| C9 | C10 | H8 | 119.9° | 117.5° |
| C9 | C10 | H7 | 119.9° | 117.5° |
| C10 | C9 | H6 | 119.9° | 117.5° |
| C10 | C9 | H5 | 119.9° | 117.6° |
| C8 | C7 | N2 | 123.2° | 126.3° |
| C7 | C8 | C10 | 118.6° | 117.4° |
| C7 | C8 | H4 | 116.6° | 115.5° |
| C7 | N2 | N3 | 110.0° | 108.5° |
| C7 | N2 | C3 | 129.8° | 125.7° |
| C8 | C10 | H8 | 119.9° | 117.5° |
| C8 | C10 | H7 | 119.9° | 117.5° |
| C10 | C8 | H4 | 115.9° | 117.5° |
| N3 | N2 | C3 | 120.0° | 125.8° |
| N2 | C3 | C2 | 117.9° | 120.0° |
| N2 | C3 | C11 | 121.1° | 120.0° |
| C18 | C17 | C16 | 119.9° | 120.0° |
| C17 | C18 | C19 | 120.5° | 120.0° |
| C18 | C17 | H14 | 120.0° | 120.0° |
| C17 | C18 | H15 | 119.7° | 120.0° |
| C17 | C16 | C15 | 120.4° | 120.0° |
| C17 | C16 | H13 | 119.8° | 120.0° |
| C16 | C17 | H14 | 120.0° | 120.0° |
| C18 | C19 | C14 | 119.2° | 120.0° |
| C19 | C18 | H15 | 119.7° | 120.0° |
| C18 | C19 | H16 | 120.4° | 120.0° |
| C16 | C15 | C14 | 119.3° | 120.0° |
| C16 | C15 | H12 | 120.4° | 120.0° |
| C15 | C16 | H13 | 119.8° | 119.9° |
| C2 | C3 | C11 | 121.0° | 120.0° |
| C3 | C2 | C1 | 119.4° | 119.8° |
| C3 | C2 | H2 | 120.3° | 120.1° |
| C3 | C11 | C12 | 118.9° | 120.1° |
| C3 | C11 | H9 | 120.5° | 120.0° |
| C2 | C1 | N1 | 116.9° | 120.0° |
| C2 | C1 | C13 | 120.2° | 119.9° |
| C1 | C2 | H2 | 120.3° | 120.1° |
| C19 | C14 | C15 | 120.6° | 120.0° |
| C19 | C14 | S1 | 119.7° | 120.0° |
| C14 | C19 | H16 | 120.4° | 120.0° |
| C15 | C14 | S1 | 119.7° | 120.0° |
| C14 | C15 | H12 | 120.4° | 120.0° |
| C14 | S1 | N1 | 106.7° | 107.2° |
| C14 | S1 | O1 | 107.5° | 106.4° |
| C14 | S1 | O4 | 108.0° | 106.4° |
| C11 | C12 | C13 | 120.8° | 120.1° |
| C12 | C11 | H9 | 120.6° | 119.9° |
| C11 | C12 | H10 | 119.6° | 119.9° |
| N1 | C1 | C13 | 122.9° | 120.0° |
| C1 | N1 | S1 | 129.4° | 120.0° |
| C1 | N1 | H1 | 104.3° | 120.0° |
| C1 | C13 | C12 | 119.6° | 120.0° |
| C1 | C13 | H11 | 120.2° | 119.9° |
| N1 | S1 | O1 | 105.9° | 106.4° |
| N1 | S1 | O4 | 109.2° | 106.4° |
| S1 | N1 | H1 | 104.3° | 120.0° |
| O1 | S1 | O4 | 119.0° | 123.1° |
| C13 | C12 | H10 | 119.6° | 119.9° |
| C12 | C13 | H11 | 120.2° | 120.0° |
| H8 | C10 | H7 | 109.5° | 115.6° |
| H6 | C9 | H5 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C6 | O2 | C5 | 177.7° | 180.0° |
| O3 | C6 | C5 | C4 | 25.2° | 174.0° |
| O3 | C6 | C5 | C7 | 154.7° | 6.0° |
| O3 | C6 | O2 | H17 | 0.0° | 0.0° |
| O2 | C6 | C5 | C4 | 152.5° | 6.1° |
| O2 | C6 | C5 | C7 | 27.6° | 174.0° |
| C6 | C5 | C4 | C7 | 179.9° | 180.0° |
| C6 | C5 | C4 | N3 | 179.7° | 180.0° |
| C6 | C5 | C7 | C8 | 2.3° | 0.0° |
| C6 | C5 | C7 | N2 | 179.6° | 180.0° |
| C6 | C5 | C4 | H3 | 0.3° | 0.3° |
| C5 | C6 | O2 | H17 | 177.7° | 180.0° |
| C5 | C4 | N3 | H3 | 180.0° | 179.7° |
| C4 | C5 | C7 | C8 | 177.6° | 180.0° |
| C4 | C5 | C7 | N2 | 0.3° | 0.0° |
| C5 | C4 | N3 | N2 | 1.0° | 0.0° |
| C7 | C5 | C4 | N3 | 0.4° | 0.0° |
| C5 | C7 | C8 | C9 | 59.9° | 50.3° |
| C5 | C7 | C8 | N2 | 176.9° | 180.0° |
| C5 | C7 | C8 | C10 | 127.7° | 118.9° |
| C5 | C7 | N2 | N3 | 1.0° | 0.0° |
| C5 | C7 | N2 | C3 | 177.0° | 179.9° |
| C7 | C5 | C4 | H3 | 179.6° | 179.7° |
| C5 | C7 | C8 | H4 | 86.2° | 95.4° |
| C4 | N3 | N2 | C7 | 1.2° | 0.0° |
| C4 | N3 | N2 | C3 | 177.7° | 179.9° |
| C8 | C9 | C10 | H6 | 109.7° | 107.5° |
| C8 | C9 | C10 | H5 | 109.7° | 107.5° |
| C9 | C8 | C7 | C10 | 67.9° | 68.6° |
| C9 | C8 | C7 | H4 | 146.1° | 145.7° |
| C9 | C8 | C7 | N2 | 117.0° | 129.7° |
| C9 | C8 | C10 | H4 | 105.8° | 107.5° |
| C8 | C9 | C10 | H8 | 109.6° | 107.5° |
| C8 | C9 | C10 | H7 | 109.6° | 107.5° |
| C8 | C9 | H6 | H5 | 144.4° | 145.7° |
| C9 | C10 | H8 | H7 | 144.4° | 145.7° |
| C10 | C9 | H6 | H5 | 144.4° | 145.7° |
| C7 | C8 | C10 | H4 | 146.3° | 145.0° |
| C8 | C7 | N2 | N3 | 178.5° | 180.0° |
| C8 | C7 | N2 | C3 | 5.5° | 0.1° |
| C7 | C8 | C10 | H8 | 142.4° | 0.0° |
| C7 | C8 | C10 | H7 | 1.8° | 145.0° |
| C7 | C8 | C9 | H6 | 142.5° | 0.0° |
| C7 | C8 | C9 | H5 | 1.8° | 145.0° |
| N2 | C7 | C8 | C10 | 49.1° | 61.1° |
| C7 | N2 | N3 | C3 | 176.5° | 179.9° |
| C7 | N2 | C3 | C2 | 54.2° | 138.6° |
| C7 | N2 | C3 | C11 | 127.1° | 41.3° |
| N2 | C7 | C8 | H4 | 96.9° | 84.5° |
| C8 | C10 | H8 | H7 | 144.3° | 145.7° |
| N3 | N2 | C3 | C2 | 121.4° | 41.5° |
| N3 | N2 | C3 | C11 | 57.2° | 138.6° |
| N2 | N3 | C4 | H3 | 179.0° | 179.7° |
| N2 | C3 | C2 | C11 | 178.6° | 179.9° |
| N2 | C3 | C2 | C1 | 179.8° | 180.0° |
| N2 | C3 | C11 | C12 | 179.1° | 179.8° |
| N2 | C3 | C11 | H9 | 0.8° | 0.0° |
| N2 | C3 | C2 | H2 | 0.2° | 0.1° |
| C18 | C17 | C16 | H14 | 180.0° | 179.8° |
| C17 | C18 | C19 | H15 | 180.0° | 179.7° |
| C18 | C17 | C16 | C15 | 0.1° | 0.1° |
| C17 | C18 | C19 | C14 | 0.2° | 0.5° |
| C18 | C17 | C16 | H13 | 179.9° | 180.0° |
| C17 | C18 | C19 | H16 | 179.8° | 180.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.2° |
| C17 | C16 | C15 | H13 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.1° | 0.0° |
| C17 | C16 | C15 | H12 | 180.0° | 180.0° |
| C16 | C17 | C18 | H15 | 180.0° | 180.0° |
| C18 | C19 | C14 | H16 | 180.0° | 179.5° |
| C18 | C19 | C14 | C15 | 0.3° | 0.6° |
| C18 | C19 | C14 | S1 | 179.8° | 179.7° |
| C19 | C18 | C17 | H14 | 180.0° | 180.0° |
| C16 | C15 | C14 | C19 | 0.2° | 0.3° |
| C16 | C15 | C14 | H12 | 180.0° | 180.0° |
| C16 | C15 | C14 | S1 | 179.9° | 180.0° |
| C15 | C16 | C17 | H14 | 179.9° | 179.7° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C2 | C3 | C11 | C12 | 0.6° | 0.3° |
| C3 | C2 | C1 | N1 | 179.1° | 179.9° |
| C3 | C2 | C1 | C13 | 2.2° | 0.2° |
| C2 | C3 | C11 | H9 | 179.4° | 179.9° |
| C11 | C3 | C2 | C1 | 1.6° | 0.0° |
| C3 | C11 | C12 | H9 | 180.0° | 179.8° |
| C3 | C11 | C12 | C13 | 0.1° | 0.3° |
| C3 | C11 | C12 | H10 | 179.9° | 179.7° |
| C11 | C3 | C2 | H2 | 178.4° | 180.0° |
| C2 | C1 | N1 | C13 | 176.7° | 179.7° |
| C2 | C1 | N1 | S1 | 127.3° | 135.2° |
| C2 | C1 | C13 | C12 | 1.8° | 0.3° |
| C2 | C1 | C13 | H11 | 178.2° | 179.8° |
| C2 | C1 | N1 | H1 | 110.1° | 44.6° |
| C19 | C14 | C15 | S1 | 179.9° | 179.7° |
| C19 | C14 | S1 | N1 | 68.4° | 90.3° |
| C19 | C14 | S1 | O1 | 178.3° | 23.3° |
| C19 | C14 | S1 | O4 | 48.8° | 156.2° |
| C19 | C14 | C15 | H12 | 179.8° | 179.7° |
| C14 | C19 | C18 | H15 | 179.8° | 179.7° |
| C15 | C14 | S1 | N1 | 111.7° | 90.0° |
| C15 | C14 | S1 | O1 | 1.6° | 156.4° |
| C15 | C14 | S1 | O4 | 131.1° | 23.6° |
| C14 | C15 | C16 | H13 | 179.9° | 179.9° |
| C15 | C14 | C19 | H16 | 179.7° | 179.9° |
| C14 | S1 | N1 | C1 | 92.3° | 65.0° |
| C14 | S1 | N1 | O1 | 114.4° | 113.6° |
| C14 | S1 | N1 | O4 | 116.4° | 113.5° |
| C14 | S1 | O1 | O4 | 123.0° | 122.9° |
| S1 | C14 | C15 | H12 | 0.1° | 0.0° |
| S1 | C14 | C19 | H16 | 0.2° | 0.2° |
| C14 | S1 | N1 | H1 | 145.2° | 114.9° |
| C11 | C12 | C13 | C1 | 0.7° | 0.0° |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | H11 | 179.3° | 180.0° |
| C1 | N1 | S1 | H1 | 122.6° | 179.9° |
| C1 | N1 | S1 | O1 | 153.4° | 48.6° |
| C1 | N1 | S1 | O4 | 24.2° | 178.5° |
| N1 | C1 | C13 | C12 | 178.4° | 180.0° |
| N1 | C1 | C13 | H11 | 1.6° | 0.1° |
| N1 | C1 | C2 | H2 | 0.9° | 0.0° |
| C13 | C1 | N1 | S1 | 55.9° | 45.1° |
| C1 | C13 | C12 | H11 | 180.0° | 179.9° |
| C1 | C13 | C12 | H10 | 179.3° | 180.0° |
| C13 | C1 | C2 | H2 | 177.8° | 179.7° |
| C13 | C1 | N1 | H1 | 66.7° | 135.1° |
| N1 | S1 | O1 | O4 | 123.2° | 123.0° |
| O1 | S1 | N1 | H1 | 30.8° | 131.5° |
| O4 | S1 | N1 | H1 | 98.4° | 1.4° |
| C13 | C12 | C11 | H9 | 179.9° | 180.0° |
| H8 | C10 | C8 | H4 | 3.9° | 145.0° |
| H8 | C10 | C9 | H6 | 0.0° | 0.0° |
| H8 | C10 | C9 | H5 | 140.7° | 145.0° |
| H7 | C10 | C8 | H4 | 144.5° | 0.1° |
| H7 | C10 | C9 | H6 | 140.7° | 145.0° |
| H7 | C10 | C9 | H5 | 0.0° | 0.0° |
| H9 | C11 | C12 | H10 | 0.2° | 0.0° |
| H10 | C12 | C13 | H11 | 0.8° | 0.1° |
| H12 | C15 | C16 | H13 | 0.0° | 0.0° |
| H13 | C16 | C17 | H14 | 0.1° | 0.2° |
| H14 | C17 | C18 | H15 | 0.0° | 0.3° |
| H15 | C18 | C19 | H16 | 0.2° | 0.2° |
| H4 | C8 | C9 | H6 | 3.8° | 145.0° |
| H4 | C8 | C9 | H5 | 144.6° | 0.0° |
