QI0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | O | sing | 1.21Å | 1.41Å | Aromatic |
| N | C3 | doub | 1.31Å | 1.31Å | Aromatic |
| O | C1 | sing | 1.34Å | 1.35Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| F | C7 | sing | 1.35Å | 1.36Å | |
| C7 | C8 | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.48Å | 1.48Å | |
| C4 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.42Å | 1.43Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.35Å | 1.35Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.48Å | |
| C2 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | O1 | sing | 1.43Å | 1.42Å | |
| O1 | C11 | sing | 1.35Å | 1.36Å | |
| C11 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | N1 | sing | 1.32Å | 1.32Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C16 | sing | 1.48Å | 1.49Å | |
| C16 | O2 | doub | 1.22Å | 1.22Å | |
| C16 | N2 | sing | 1.35Å | 1.35Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C18 | S | sing | 1.82Å | 1.76Å | |
| N2 | C17 | sing | 1.46Å | 1.47Å | |
| N2 | C20 | sing | 1.46Å | 1.47Å | |
| O3 | S | doub | 1.42Å | 1.44Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | S | sing | 1.82Å | 1.76Å | |
| S | O4 | doub | 1.42Å | 1.44Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | N | C3 | 105.4° | 111.4° |
| N | O | C1 | 108.6° | 111.8° |
| N | C3 | C4 | 118.5° | 126.9° |
| N | C3 | C2 | 111.9° | 106.2° |
| O | C1 | C2 | 110.0° | 106.7° |
| O | C1 | C | 116.3° | 126.6° |
| C5 | C6 | C7 | 118.4° | 120.1° |
| C6 | C5 | C4 | 120.8° | 119.9° |
| C5 | C6 | H4 | 120.8° | 119.9° |
| C6 | C5 | H3 | 119.6° | 120.1° |
| C6 | C7 | F | 118.6° | 119.9° |
| C6 | C7 | C8 | 122.9° | 120.1° |
| C7 | C6 | H4 | 120.8° | 120.0° |
| C5 | C4 | C3 | 120.6° | 120.1° |
| C5 | C4 | C9 | 118.8° | 119.8° |
| C4 | C5 | H3 | 119.6° | 120.0° |
| F | C7 | C8 | 118.5° | 119.9° |
| C7 | C8 | C9 | 118.3° | 120.1° |
| C7 | C8 | H5 | 120.9° | 119.9° |
| C3 | C4 | C9 | 120.6° | 120.1° |
| C4 | C3 | C2 | 129.6° | 127.0° |
| C4 | C9 | C8 | 120.8° | 119.9° |
| C4 | C9 | H6 | 119.6° | 120.0° |
| C3 | C2 | C1 | 104.1° | 104.0° |
| C3 | C2 | C10 | 127.2° | 128.0° |
| C9 | C8 | H5 | 120.8° | 119.9° |
| C8 | C9 | H6 | 119.6° | 120.1° |
| C2 | C1 | C | 133.7° | 126.7° |
| C1 | C2 | C10 | 128.7° | 128.0° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H2 | 109.4° | 109.4° |
| C2 | C10 | O1 | 108.4° | 109.4° |
| C2 | C10 | H7 | 109.7° | 109.5° |
| C2 | C10 | H8 | 109.7° | 109.5° |
| C10 | O1 | C11 | 117.1° | 117.0° |
| O1 | C10 | H7 | 109.7° | 109.5° |
| O1 | C10 | H8 | 109.7° | 109.4° |
| O1 | C11 | C15 | 116.1° | 119.6° |
| O1 | C11 | N1 | 119.5° | 119.5° |
| C15 | C11 | N1 | 124.4° | 120.9° |
| C11 | C15 | C14 | 117.1° | 119.3° |
| C11 | C15 | H11 | 121.5° | 120.4° |
| C11 | N1 | C12 | 116.9° | 121.8° |
| C15 | C14 | C13 | 120.3° | 118.3° |
| C15 | C14 | H10 | 119.8° | 120.8° |
| C14 | C15 | H11 | 121.4° | 120.3° |
| N1 | C12 | C13 | 124.0° | 120.7° |
| N1 | C12 | H9 | 118.1° | 119.6° |
| C14 | C13 | C12 | 117.2° | 119.0° |
| C14 | C13 | C16 | 120.8° | 120.5° |
| C13 | C14 | H10 | 119.8° | 120.8° |
| C12 | C13 | C16 | 122.0° | 120.5° |
| C13 | C12 | H9 | 118.0° | 119.7° |
| C13 | C16 | O2 | 119.4° | 120.0° |
| C13 | C16 | N2 | 118.7° | 120.0° |
| O2 | C16 | N2 | 121.9° | 120.0° |
| C16 | N2 | C17 | 126.6° | 119.7° |
| C16 | N2 | C20 | 121.8° | 119.7° |
| C17 | C18 | S | 110.5° | 109.0° |
| C18 | C17 | N2 | 114.1° | 109.5° |
| C17 | C18 | H15 | 109.2° | 109.6° |
| C17 | C18 | H14 | 109.2° | 109.6° |
| C18 | C17 | H13 | 108.3° | 109.5° |
| C18 | C17 | H12 | 108.3° | 109.5° |
| C18 | S | O3 | 109.0° | 108.7° |
| C18 | S | C19 | 101.9° | 101.4° |
| C18 | S | O4 | 109.0° | 108.7° |
| S | C18 | H15 | 109.2° | 109.6° |
| S | C18 | H14 | 109.2° | 109.5° |
| C17 | N2 | C20 | 111.5° | 120.6° |
| N2 | C17 | H13 | 108.3° | 109.4° |
| N2 | C17 | H12 | 108.3° | 109.5° |
| N2 | C20 | C19 | 114.3° | 109.6° |
| N2 | C20 | H18 | 108.2° | 109.5° |
| N2 | C20 | H19 | 108.3° | 109.4° |
| O3 | S | C19 | 109.0° | 108.6° |
| O3 | S | O4 | 117.9° | 119.3° |
| C20 | C19 | S | 110.5° | 109.0° |
| C20 | C19 | H16 | 109.2° | 109.6° |
| C20 | C19 | H17 | 109.2° | 109.5° |
| C19 | C20 | H18 | 108.3° | 109.5° |
| C19 | C20 | H19 | 108.3° | 109.4° |
| C19 | S | O4 | 109.0° | 108.7° |
| S | C19 | H16 | 109.2° | 109.6° |
| S | C19 | H17 | 109.2° | 109.5° |
| H15 | C18 | H14 | 109.5° | 109.7° |
| H16 | C19 | H17 | 109.5° | 109.6° |
| H18 | C20 | H19 | 109.5° | 109.4° |
| H13 | C17 | H12 | 109.5° | 109.5° |
| H1 | C | H | 109.4° | 109.4° |
| H1 | C | H2 | 109.5° | 109.5° |
| H | C | H2 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | N | C3 | C4 | 179.8° | 179.7° |
| O | N | C3 | C2 | 0.1° | 0.0° |
| N | O | C1 | C2 | 0.0° | 0.4° |
| N | O | C1 | C | 179.9° | 180.0° |
| C3 | N | O | C1 | 0.1° | 0.2° |
| N | C3 | C4 | C5 | 44.6° | 145.3° |
| N | C3 | C4 | C2 | 179.9° | 179.7° |
| N | C3 | C4 | C9 | 135.4° | 34.7° |
| N | C3 | C2 | C1 | 0.1° | 0.2° |
| N | C3 | C2 | C10 | 180.0° | 179.7° |
| O | C1 | C2 | C3 | 0.1° | 0.3° |
| O | C1 | C2 | C | 179.9° | 179.6° |
| O | C1 | C2 | C10 | 179.9° | 179.6° |
| O | C1 | C | H1 | 0.0° | 0.0° |
| O | C1 | C | H | 120.0° | 120.0° |
| O | C1 | C | H2 | 120.0° | 120.0° |
| C5 | C6 | C7 | H4 | 180.0° | 179.9° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C5 | C6 | C7 | F | 179.9° | 179.7° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C6 | C5 | C4 | C3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C9 | 0.0° | 0.0° |
| C7 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | C7 | F | C8 | 180.0° | 179.7° |
| C6 | C7 | C8 | C9 | 0.0° | 0.1° |
| C6 | C7 | C8 | H5 | 180.0° | 180.0° |
| C7 | C6 | C5 | H3 | 179.9° | 179.9° |
| C5 | C4 | C3 | C9 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 135.5° | 35.0° |
| C5 | C4 | C9 | C8 | 0.1° | 0.1° |
| C4 | C5 | C6 | H4 | 179.9° | 179.9° |
| C5 | C4 | C9 | H6 | 179.9° | 180.0° |
| F | C7 | C8 | C9 | 179.9° | 179.8° |
| F | C7 | C8 | H5 | 0.0° | 0.3° |
| F | C7 | C6 | H4 | 0.1° | 0.2° |
| C7 | C8 | C9 | C4 | 0.1° | 0.1° |
| C7 | C8 | C9 | H5 | 180.0° | 179.9° |
| C8 | C7 | C6 | H4 | 179.9° | 179.9° |
| C7 | C8 | C9 | H6 | 179.9° | 180.0° |
| C3 | C4 | C9 | C8 | 179.9° | 180.0° |
| C4 | C3 | C2 | C1 | 179.8° | 180.0° |
| C4 | C3 | C2 | C10 | 0.1° | 0.1° |
| C3 | C4 | C5 | H3 | 0.0° | 0.1° |
| C3 | C4 | C9 | H6 | 0.0° | 0.0° |
| C9 | C4 | C3 | C2 | 44.5° | 145.1° |
| C4 | C9 | C8 | H6 | 180.0° | 180.0° |
| C4 | C9 | C8 | H5 | 179.9° | 180.0° |
| C9 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C2 | C1 | C10 | 179.9° | 179.9° |
| C3 | C2 | C1 | C | 179.8° | 179.9° |
| C3 | C2 | C10 | O1 | 81.6° | 90.1° |
| C3 | C2 | C10 | H7 | 38.2° | 149.9° |
| C3 | C2 | C10 | H8 | 158.6° | 29.9° |
| C1 | C2 | C10 | O1 | 98.2° | 90.1° |
| C2 | C1 | C | H1 | 179.9° | 179.5° |
| C2 | C1 | C | H | 59.9° | 59.5° |
| C2 | C1 | C | H2 | 60.1° | 60.5° |
| C1 | C2 | C10 | H7 | 141.9° | 29.9° |
| C1 | C2 | C10 | H8 | 21.6° | 150.0° |
| C | C1 | C2 | C10 | 0.0° | 0.0° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H | H2 | 120.0° | 120.0° |
| C2 | C10 | O1 | H7 | 119.8° | 120.0° |
| C2 | C10 | O1 | H8 | 119.8° | 120.0° |
| C2 | C10 | O1 | C11 | 162.3° | 180.0° |
| C2 | C10 | H7 | H8 | 120.5° | 120.0° |
| C10 | O1 | C11 | C15 | 75.7° | 180.0° |
| C10 | O1 | C11 | N1 | 105.5° | 0.0° |
| O1 | C10 | H7 | H8 | 120.5° | 120.0° |
| O1 | C11 | C15 | N1 | 178.8° | 180.0° |
| O1 | C11 | C15 | C14 | 178.3° | 180.0° |
| O1 | C11 | N1 | C12 | 178.3° | 180.0° |
| O1 | C11 | C15 | H11 | 1.7° | 0.0° |
| C11 | O1 | C10 | H7 | 42.5° | 60.0° |
| C11 | O1 | C10 | H8 | 77.9° | 60.0° |
| C11 | C15 | C14 | H11 | 180.0° | 180.0° |
| C15 | C11 | N1 | C12 | 0.4° | 0.0° |
| C11 | C15 | C14 | C13 | 0.1° | 0.0° |
| C11 | C15 | C14 | H10 | 179.9° | 180.0° |
| N1 | C11 | C15 | C14 | 0.4° | 0.0° |
| C11 | N1 | C12 | C13 | 0.1° | 0.0° |
| C11 | N1 | C12 | H9 | 179.9° | 180.0° |
| N1 | C11 | C15 | H11 | 179.5° | 180.0° |
| C15 | C14 | C13 | H10 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.2° | 0.0° |
| C15 | C14 | C13 | C16 | 179.1° | 180.0° |
| N1 | C12 | C13 | C14 | 0.3° | 0.0° |
| N1 | C12 | C13 | H9 | 180.0° | 179.9° |
| N1 | C12 | C13 | C16 | 179.0° | 180.0° |
| C14 | C13 | C12 | C16 | 179.3° | 180.0° |
| C14 | C13 | C16 | O2 | 109.4° | 135.5° |
| C14 | C13 | C16 | N2 | 70.6° | 44.4° |
| C14 | C13 | C12 | H9 | 179.7° | 180.0° |
| C13 | C14 | C15 | H11 | 179.9° | 180.0° |
| C12 | C13 | C16 | O2 | 69.9° | 44.5° |
| C12 | C13 | C16 | N2 | 110.1° | 135.5° |
| C12 | C13 | C14 | H10 | 179.7° | 180.0° |
| C13 | C16 | O2 | N2 | 180.0° | 179.9° |
| C13 | C16 | N2 | C17 | 0.8° | 174.2° |
| C13 | C16 | N2 | C20 | 177.8° | 5.8° |
| C16 | C13 | C12 | H9 | 1.0° | 0.1° |
| C16 | C13 | C14 | H10 | 0.9° | 0.0° |
| O2 | C16 | N2 | C17 | 179.2° | 5.7° |
| O2 | C16 | N2 | C20 | 2.1° | 174.3° |
| C16 | N2 | C17 | C18 | 115.9° | 115.7° |
| C16 | N2 | C17 | C20 | 178.8° | 180.0° |
| C16 | N2 | C20 | C19 | 116.2° | 115.8° |
| C16 | N2 | C20 | H18 | 123.1° | 4.3° |
| C16 | N2 | C20 | H19 | 4.5° | 124.3° |
| C16 | N2 | C17 | H13 | 123.4° | 124.2° |
| C16 | N2 | C17 | H12 | 4.8° | 4.3° |
| C17 | C18 | S | H15 | 120.2° | 119.9° |
| C17 | C18 | S | H14 | 120.1° | 119.8° |
| C18 | C17 | N2 | H13 | 120.7° | 120.0° |
| C18 | C17 | N2 | H12 | 120.7° | 120.0° |
| C18 | C17 | N2 | C20 | 62.9° | 64.3° |
| C17 | C18 | S | O3 | 165.7° | 169.9° |
| C17 | C18 | S | C19 | 50.7° | 55.6° |
| C17 | C18 | S | O4 | 64.3° | 58.8° |
| C17 | C18 | H15 | H14 | 119.5° | 120.3° |
| C18 | C17 | H13 | H12 | 117.9° | 120.0° |
| S | C18 | C17 | N2 | 59.7° | 58.3° |
| C18 | S | O3 | C19 | 110.4° | 109.5° |
| C18 | S | O3 | O4 | 124.8° | 125.3° |
| C18 | S | C19 | C20 | 50.4° | 55.5° |
| C18 | S | C19 | O4 | 115.0° | 114.4° |
| S | C18 | H15 | H14 | 119.5° | 120.2° |
| C18 | S | C19 | H16 | 170.5° | 175.4° |
| C18 | S | C19 | H17 | 69.8° | 64.3° |
| S | C18 | C17 | H13 | 60.9° | 61.7° |
| S | C18 | C17 | H12 | 179.6° | 178.3° |
| C17 | N2 | C20 | C19 | 62.6° | 64.3° |
| N2 | C17 | C18 | H15 | 60.5° | 61.6° |
| N2 | C17 | C18 | H14 | 179.9° | 178.1° |
| C17 | N2 | C20 | H18 | 58.1° | 175.7° |
| C17 | N2 | C20 | H19 | 176.7° | 55.7° |
| N2 | C17 | H13 | H12 | 117.9° | 120.0° |
| N2 | C20 | C19 | H18 | 120.7° | 120.1° |
| N2 | C20 | C19 | H19 | 120.7° | 120.0° |
| N2 | C20 | C19 | S | 59.2° | 58.2° |
| N2 | C20 | C19 | H16 | 179.4° | 178.1° |
| N2 | C20 | C19 | H17 | 60.9° | 61.6° |
| N2 | C20 | H18 | H19 | 117.8° | 119.9° |
| C20 | N2 | C17 | H13 | 57.8° | 55.7° |
| C20 | N2 | C17 | H12 | 176.5° | 175.7° |
| O3 | S | C19 | C20 | 165.5° | 169.9° |
| O3 | S | C19 | O4 | 129.9° | 131.3° |
| O3 | S | C18 | H15 | 45.6° | 50.0° |
| O3 | S | C18 | H14 | 74.1° | 70.3° |
| O3 | S | C19 | H16 | 74.4° | 70.2° |
| O3 | S | C19 | H17 | 45.3° | 50.1° |
| C20 | C19 | S | H16 | 120.1° | 119.9° |
| C20 | C19 | S | H17 | 120.2° | 119.8° |
| C20 | C19 | S | O4 | 64.6° | 58.8° |
| C20 | C19 | H16 | H17 | 119.6° | 120.2° |
| C19 | C20 | H18 | H19 | 117.8° | 119.9° |
| C19 | S | C18 | H15 | 69.5° | 64.3° |
| C19 | S | C18 | H14 | 170.8° | 175.4° |
| S | C19 | H16 | H17 | 119.5° | 120.2° |
| S | C19 | C20 | H18 | 61.5° | 178.3° |
| S | C19 | C20 | H19 | 180.0° | 61.8° |
| O4 | S | C18 | H15 | 175.5° | 178.7° |
| O4 | S | C18 | H14 | 55.8° | 61.0° |
| O4 | S | C19 | H16 | 55.5° | 61.0° |
| O4 | S | C19 | H17 | 175.2° | 178.6° |
| H15 | C18 | C17 | H13 | 178.9° | 178.4° |
| H15 | C18 | C17 | H12 | 60.2° | 58.4° |
| H14 | C18 | C17 | H13 | 59.2° | 58.1° |
| H14 | C18 | C17 | H12 | 59.5° | 62.0° |
| H16 | C19 | C20 | H18 | 58.7° | 61.8° |
| H16 | C19 | C20 | H19 | 59.9° | 58.1° |
| H17 | C19 | C20 | H18 | 178.4° | 58.5° |
| H17 | C19 | C20 | H19 | 59.8° | 178.4° |
| H5 | C8 | C9 | H6 | 0.1° | 0.1° |
| H4 | C6 | C5 | H3 | 0.1° | 0.1° |
| H10 | C14 | C15 | H11 | 0.1° | 0.1° |
| H1 | C | H | H2 | 120.0° | 120.1° |
