QI1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | N1 | sing | 1.42Å | 1.27Å | |
| C1 | N1 | sing | 1.35Å | 1.30Å | |
| C1 | C2 | sing | 1.51Å | 1.45Å | |
| O2 | C1 | doub | 1.21Å | 1.22Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | C3 | sing | 1.53Å | 1.56Å | |
| C4 | N2 | sing | 1.47Å | 1.51Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | N2 | sing | 1.47Å | 1.51Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | C5 | sing | 1.51Å | 1.48Å | |
| C6 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | N2 | sing | 1.47Å | 1.51Å | |
| C9 | C13 | sing | 1.51Å | 1.49Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| CL1 | C12 | sing | 1.74Å | 1.69Å | |
| C13 | C14 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | CL2 | sing | 1.74Å | 1.69Å | |
| O1 | H19 | sing | 0.97Å | 0.95Å | |
| N1 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | N1 | C1 | 122.9° | 120.1° |
| N1 | O1 | H19 | 109.5° | 114.0° |
| O1 | N1 | H20 | 118.5° | 120.0° |
| N1 | C1 | C2 | 120.4° | 120.0° |
| N1 | C1 | O2 | 120.6° | 120.0° |
| C1 | N1 | H20 | 118.5° | 120.0° |
| C2 | C1 | O2 | 119.0° | 120.0° |
| C1 | C2 | H1 | 108.2° | 109.5° |
| C1 | C2 | H2 | 108.2° | 109.5° |
| C1 | C2 | C3 | 113.4° | 109.5° |
| H1 | C2 | H2 | 110.7° | 109.5° |
| H1 | C2 | C3 | 108.2° | 109.4° |
| H2 | C2 | C3 | 108.2° | 109.4° |
| C2 | C3 | H3 | 108.6° | 109.5° |
| C2 | C3 | H4 | 108.5° | 109.4° |
| C2 | C3 | C4 | 112.3° | 109.5° |
| H3 | C3 | H4 | 110.4° | 109.4° |
| H3 | C3 | C4 | 108.5° | 109.5° |
| H4 | C3 | C4 | 108.5° | 109.5° |
| C3 | C4 | N2 | 115.0° | 109.5° |
| C3 | C4 | H5 | 107.7° | 109.5° |
| C3 | C4 | H6 | 107.7° | 109.5° |
| N2 | C4 | H5 | 107.7° | 109.5° |
| N2 | C4 | H6 | 107.7° | 109.5° |
| C4 | N2 | C5 | 112.0° | 111.0° |
| C4 | N2 | C9 | 112.6° | 111.0° |
| H5 | C4 | H6 | 111.2° | 109.4° |
| N2 | C5 | H7 | 108.0° | 109.5° |
| N2 | C5 | H8 | 108.0° | 109.5° |
| N2 | C5 | C6 | 114.0° | 109.5° |
| C5 | N2 | C9 | 112.4° | 110.9° |
| H7 | C5 | H8 | 110.9° | 109.5° |
| H7 | C5 | C6 | 108.0° | 109.4° |
| H8 | C5 | C6 | 108.0° | 109.5° |
| C5 | C6 | C10 | 120.5° | 120.0° |
| C5 | C6 | C7 | 120.6° | 120.0° |
| C10 | C6 | C7 | 118.9° | 120.0° |
| C6 | C10 | H13 | 119.7° | 120.0° |
| C6 | C10 | C11 | 120.7° | 120.0° |
| C6 | C7 | H9 | 119.7° | 120.0° |
| C6 | C7 | C8 | 120.6° | 120.0° |
| H9 | C7 | C8 | 119.7° | 120.0° |
| C7 | C8 | C12 | 119.9° | 120.0° |
| C7 | C8 | H10 | 120.0° | 120.0° |
| C12 | C8 | H10 | 120.0° | 120.0° |
| C8 | C12 | C11 | 119.9° | 120.0° |
| C8 | C12 | CL1 | 120.3° | 120.0° |
| N2 | C9 | C13 | 114.9° | 109.5° |
| N2 | C9 | H11 | 107.7° | 109.5° |
| N2 | C9 | H12 | 107.7° | 109.4° |
| C13 | C9 | H11 | 107.7° | 109.5° |
| C13 | C9 | H12 | 107.7° | 109.5° |
| C9 | C13 | C14 | 121.0° | 120.0° |
| C9 | C13 | C16 | 120.7° | 120.0° |
| H11 | C9 | H12 | 111.1° | 109.5° |
| H13 | C10 | C11 | 119.7° | 120.1° |
| C10 | C11 | H14 | 120.0° | 120.0° |
| C10 | C11 | C12 | 120.1° | 120.0° |
| H14 | C11 | C12 | 120.0° | 120.0° |
| C11 | C12 | CL1 | 119.8° | 120.0° |
| C13 | C14 | C15 | 120.9° | 120.0° |
| C13 | C14 | H15 | 119.5° | 120.0° |
| C14 | C13 | C16 | 118.3° | 120.0° |
| C15 | C14 | H15 | 119.5° | 119.9° |
| C14 | C15 | H16 | 120.0° | 120.0° |
| C14 | C15 | C18 | 120.0° | 120.0° |
| H16 | C15 | C18 | 120.0° | 120.0° |
| C13 | C16 | C17 | 121.0° | 120.0° |
| C13 | C16 | H17 | 119.5° | 119.9° |
| C17 | C16 | H17 | 119.5° | 120.0° |
| C16 | C17 | C18 | 120.1° | 120.0° |
| C16 | C17 | H18 | 120.0° | 120.0° |
| C18 | C17 | H18 | 119.9° | 120.0° |
| C17 | C18 | C15 | 119.7° | 119.9° |
| C17 | C18 | CL2 | 120.2° | 120.0° |
| C15 | C18 | CL2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | N1 | C1 | H20 | 180.0° | 180.0° |
| O1 | N1 | C1 | C2 | 175.5° | 180.0° |
| O1 | N1 | C1 | O2 | 3.3° | 0.0° |
| N1 | C1 | C2 | O2 | 178.8° | 180.0° |
| N1 | C1 | C2 | H1 | 47.3° | 60.0° |
| N1 | C1 | C2 | H2 | 167.3° | 60.0° |
| N1 | C1 | C2 | C3 | 72.7° | 180.0° |
| C1 | N1 | O1 | H19 | 1.6° | 180.0° |
| C1 | C2 | H1 | H2 | 118.4° | 120.0° |
| C1 | C2 | H1 | C3 | 123.2° | 120.0° |
| C1 | C2 | H2 | C3 | 123.2° | 120.0° |
| C1 | C2 | C3 | H3 | 64.2° | 59.9° |
| C1 | C2 | C3 | H4 | 55.8° | 60.0° |
| C1 | C2 | C3 | C4 | 175.8° | 180.0° |
| C2 | C1 | N1 | H20 | 4.5° | 0.0° |
| O2 | C1 | C2 | H1 | 131.5° | 119.9° |
| O2 | C1 | C2 | H2 | 11.5° | 120.0° |
| O2 | C1 | C2 | C3 | 108.5° | 0.0° |
| O2 | C1 | N1 | H20 | 176.7° | 180.0° |
| H1 | C2 | H2 | C3 | 118.4° | 120.0° |
| H1 | C2 | C3 | H3 | 175.8° | 179.9° |
| H1 | C2 | C3 | H4 | 64.2° | 60.0° |
| H1 | C2 | C3 | C4 | 55.8° | 60.0° |
| H2 | C2 | C3 | H3 | 55.8° | 60.1° |
| H2 | C2 | C3 | H4 | 175.8° | 180.0° |
| H2 | C2 | C3 | C4 | 64.2° | 60.0° |
| C2 | C3 | H3 | H4 | 118.8° | 119.9° |
| C2 | C3 | H3 | C4 | 122.3° | 120.0° |
| C2 | C3 | H4 | C4 | 122.3° | 120.0° |
| C2 | C3 | C4 | N2 | 167.7° | 180.0° |
| C2 | C3 | C4 | H5 | 72.3° | 59.9° |
| C2 | C3 | C4 | H6 | 47.7° | 60.0° |
| H3 | C3 | H4 | C4 | 118.8° | 120.1° |
| H3 | C3 | C4 | N2 | 47.7° | 60.0° |
| H3 | C3 | C4 | H5 | 167.6° | 180.0° |
| H3 | C3 | C4 | H6 | 72.3° | 60.0° |
| H4 | C3 | C4 | N2 | 72.3° | 60.0° |
| H4 | C3 | C4 | H5 | 47.7° | 60.0° |
| H4 | C3 | C4 | H6 | 167.7° | 180.0° |
| C3 | C4 | N2 | H5 | 120.0° | 120.0° |
| C3 | C4 | N2 | H6 | 120.0° | 120.0° |
| C3 | C4 | H5 | H6 | 117.7° | 120.0° |
| C3 | C4 | N2 | C5 | 67.2° | 170.0° |
| C3 | C4 | N2 | C9 | 165.0° | 66.1° |
| N2 | C4 | H5 | H6 | 117.7° | 120.0° |
| C4 | N2 | C5 | C9 | 127.9° | 124.0° |
| C4 | N2 | C5 | H7 | 45.5° | 44.4° |
| C4 | N2 | C5 | H8 | 74.6° | 164.4° |
| C4 | N2 | C5 | C6 | 165.4° | 75.6° |
| C4 | N2 | C9 | C13 | 66.0° | 163.7° |
| C4 | N2 | C9 | H11 | 174.0° | 76.2° |
| C4 | N2 | C9 | H12 | 54.1° | 43.8° |
| H5 | C4 | N2 | C5 | 52.8° | 50.0° |
| H5 | C4 | N2 | C9 | 75.0° | 173.9° |
| H6 | C4 | N2 | C5 | 172.8° | 70.0° |
| H6 | C4 | N2 | C9 | 45.0° | 54.0° |
| N2 | C5 | H7 | H8 | 118.2° | 120.1° |
| N2 | C5 | H7 | C6 | 123.7° | 120.0° |
| N2 | C5 | H8 | C6 | 123.7° | 120.0° |
| N2 | C5 | C6 | C10 | 120.1° | 95.0° |
| N2 | C5 | C6 | C7 | 60.8° | 84.7° |
| C5 | N2 | C9 | C13 | 166.4° | 72.3° |
| C5 | N2 | C9 | H11 | 46.4° | 47.8° |
| C5 | N2 | C9 | H12 | 73.6° | 167.7° |
| H7 | C5 | H8 | C6 | 118.1° | 120.0° |
| H7 | C5 | C6 | C10 | 119.9° | 25.0° |
| H7 | C5 | C6 | C7 | 59.2° | 155.3° |
| H7 | C5 | N2 | C9 | 173.4° | 79.6° |
| H8 | C5 | C6 | C10 | 0.1° | 144.9° |
| H8 | C5 | C6 | C7 | 179.2° | 35.4° |
| H8 | C5 | N2 | C9 | 53.4° | 40.4° |
| C5 | C6 | C10 | C7 | 179.1° | 179.7° |
| C5 | C6 | C7 | H9 | 1.1° | 0.1° |
| C5 | C6 | C7 | C8 | 178.9° | 180.0° |
| C6 | C5 | N2 | C9 | 66.6° | 160.5° |
| C5 | C6 | C10 | H13 | 0.7° | 0.1° |
| C5 | C6 | C10 | C11 | 179.3° | 179.9° |
| C10 | C6 | C7 | H9 | 179.9° | 179.7° |
| C10 | C6 | C7 | C8 | 0.1° | 0.3° |
| C6 | C10 | H13 | C11 | 180.0° | 180.0° |
| C6 | C10 | C11 | H14 | 179.4° | 180.0° |
| C6 | C10 | C11 | C12 | 0.7° | 0.1° |
| C6 | C7 | H9 | C8 | 180.0° | 180.0° |
| C6 | C7 | C8 | C12 | 0.0° | 0.0° |
| C6 | C7 | C8 | H10 | 180.0° | 179.9° |
| C7 | C6 | C10 | H13 | 179.8° | 179.8° |
| C7 | C6 | C10 | C11 | 0.2° | 0.2° |
| H9 | C7 | C8 | C12 | 180.0° | 180.0° |
| H9 | C7 | C8 | H10 | 0.0° | 0.0° |
| C7 | C8 | C12 | H10 | 180.0° | 179.9° |
| C7 | C8 | C12 | C11 | 0.5° | 0.3° |
| C7 | C8 | C12 | CL1 | 179.1° | 180.0° |
| C8 | C12 | C11 | C10 | 0.8° | 0.3° |
| C8 | C12 | C11 | H14 | 179.2° | 179.7° |
| C8 | C12 | C11 | CL1 | 179.6° | 179.7° |
| H10 | C8 | C12 | C11 | 179.6° | 179.8° |
| H10 | C8 | C12 | CL1 | 0.8° | 0.0° |
| N2 | C9 | C13 | H11 | 120.0° | 120.0° |
| N2 | C9 | C13 | H12 | 120.0° | 120.0° |
| N2 | C9 | H11 | H12 | 117.8° | 119.9° |
| N2 | C9 | C13 | C14 | 119.7° | 95.9° |
| N2 | C9 | C13 | C16 | 60.7° | 84.4° |
| C13 | C9 | H11 | H12 | 117.8° | 120.0° |
| C9 | C13 | C14 | C16 | 179.6° | 179.7° |
| C9 | C13 | C14 | C15 | 179.5° | 180.0° |
| C9 | C13 | C14 | H15 | 0.5° | 0.1° |
| C9 | C13 | C16 | C17 | 179.8° | 180.0° |
| C9 | C13 | C16 | H17 | 0.2° | 0.0° |
| H11 | C9 | C13 | C14 | 120.3° | 24.1° |
| H11 | C9 | C13 | C16 | 59.3° | 155.6° |
| H12 | C9 | C13 | C14 | 0.3° | 144.1° |
| H12 | C9 | C13 | C16 | 179.3° | 35.5° |
| H13 | C10 | C11 | H14 | 0.6° | 0.0° |
| H13 | C10 | C11 | C12 | 179.3° | 179.9° |
| C10 | C11 | H14 | C12 | 180.0° | 179.9° |
| C10 | C11 | C12 | CL1 | 178.8° | 180.0° |
| H14 | C11 | C12 | CL1 | 1.2° | 0.0° |
| C13 | C14 | C15 | H15 | 180.0° | 179.9° |
| C13 | C14 | C15 | H16 | 179.4° | 179.9° |
| C14 | C13 | C16 | C17 | 0.6° | 0.3° |
| C14 | C13 | C16 | H17 | 179.4° | 179.7° |
| C13 | C14 | C15 | C18 | 0.5° | 0.1° |
| C14 | C15 | H16 | C18 | 180.0° | 180.0° |
| C15 | C14 | C13 | C16 | 1.0° | 0.3° |
| C14 | C15 | C18 | C17 | 0.3° | 0.2° |
| C14 | C15 | C18 | CL2 | 179.9° | 180.0° |
| H15 | C14 | C15 | H16 | 0.6° | 0.0° |
| H15 | C14 | C13 | C16 | 179.0° | 179.8° |
| H15 | C14 | C15 | C18 | 179.5° | 180.0° |
| H16 | C15 | C18 | C17 | 179.8° | 179.8° |
| H16 | C15 | C18 | CL2 | 0.0° | 0.0° |
| C13 | C16 | C17 | H17 | 180.0° | 180.0° |
| C13 | C16 | C17 | C18 | 0.1° | 0.0° |
| C13 | C16 | C17 | H18 | 179.9° | 180.0° |
| C16 | C17 | C18 | H18 | 180.0° | 180.0° |
| C16 | C17 | C18 | C15 | 0.6° | 0.3° |
| C16 | C17 | C18 | CL2 | 179.6° | 180.0° |
| H17 | C16 | C17 | C18 | 179.9° | 180.0° |
| H17 | C16 | C17 | H18 | 0.2° | 0.0° |
| C17 | C18 | C15 | CL2 | 179.8° | 179.7° |
| H18 | C17 | C18 | C15 | 179.4° | 179.7° |
| H18 | C17 | C18 | CL2 | 0.4° | 0.0° |
| H19 | O1 | N1 | H20 | 178.4° | 0.0° |
