IQ7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.42Å | |
| O2 | C3 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N5 | sing | 1.46Å | 1.45Å | |
| N5 | C6 | sing | 1.35Å | 1.35Å | |
| C6 | O7 | doub | 1.22Å | 1.22Å | |
| C6 | C8 | sing | 1.48Å | 1.50Å | |
| C8 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| C8 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | N12 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C19 | doub | 1.41Å | 1.38Å | Aromatic |
| N12 | C13 | sing | 1.46Å | 1.45Å | |
| N12 | C17 | sing | 1.37Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C14 | O15 | sing | 1.43Å | 1.43Å | |
| O15 | C16 | sing | 1.43Å | 1.43Å | |
| C17 | N18 | doub | 1.31Å | 1.31Å | Aromatic |
| C17 | C21 | sing | 1.47Å | 1.45Å | |
| N18 | C19 | sing | 1.36Å | 1.36Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.37Å | 1.37Å | Aromatic |
| C21 | N25 | sing | 1.38Å | 1.36Å | Aromatic |
| C22 | N23 | sing | 1.33Å | 1.37Å | Aromatic |
| N23 | C24 | doub | 1.32Å | 1.32Å | Aromatic |
| C24 | N25 | sing | 1.36Å | 1.37Å | Aromatic |
| C24 | C26 | sing | 1.48Å | 1.48Å | |
| C26 | C27 | sing | 1.40Å | 1.38Å | Aromatic |
| C26 | C32 | doub | 1.40Å | 1.38Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C29 | CL30 | sing | 1.74Å | 1.72Å | |
| C29 | C31 | doub | 1.39Å | 1.37Å | Aromatic |
| C31 | C32 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| N5 | H5 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| N25 | H25 | sing | 0.97Å | 1.00Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O2 | C3 | 108.6° | 114.0° |
| O2 | C1 | H11C | 109.5° | 109.5° |
| O2 | C1 | H12C | 109.5° | 109.5° |
| O2 | C1 | H13C | 109.5° | 109.5° |
| O2 | C3 | C4 | 108.9° | 109.4° |
| O2 | C3 | H31C | 109.6° | 109.5° |
| O2 | C3 | H32C | 109.6° | 109.4° |
| C3 | C4 | N5 | 112.3° | 109.5° |
| C4 | C3 | H31C | 109.6° | 109.5° |
| C4 | C3 | H32C | 109.6° | 109.5° |
| C3 | C4 | H41C | 108.7° | 109.4° |
| C3 | C4 | H42C | 108.8° | 109.5° |
| C4 | N5 | C6 | 122.2° | 120.0° |
| N5 | C4 | H41C | 108.7° | 109.5° |
| N5 | C4 | H42C | 108.8° | 109.5° |
| C4 | N5 | H5 | 118.9° | 120.0° |
| N5 | C6 | O7 | 125.0° | 120.0° |
| N5 | C6 | C8 | 115.1° | 120.0° |
| C6 | N5 | H5 | 118.9° | 120.0° |
| O7 | C6 | C8 | 119.9° | 120.0° |
| C6 | C8 | C9 | 119.0° | 119.9° |
| C6 | C8 | C20 | 119.0° | 120.0° |
| C9 | C8 | C20 | 122.0° | 120.2° |
| C8 | C9 | C10 | 119.7° | 120.4° |
| C8 | C9 | H9 | 120.1° | 119.8° |
| C8 | C20 | C19 | 118.3° | 119.5° |
| C8 | C20 | H20 | 120.9° | 120.2° |
| C9 | C10 | C11 | 118.6° | 120.2° |
| C10 | C9 | H9 | 120.2° | 119.8° |
| C9 | C10 | H10 | 120.7° | 119.9° |
| C10 | C11 | N12 | 132.5° | 133.6° |
| C10 | C11 | C19 | 121.7° | 120.1° |
| C11 | C10 | H10 | 120.7° | 119.9° |
| N12 | C11 | C19 | 105.8° | 106.2° |
| C11 | N12 | C13 | 124.3° | 126.4° |
| C11 | N12 | C17 | 105.4° | 107.3° |
| C11 | C19 | N18 | 111.2° | 107.3° |
| C11 | C19 | C20 | 119.7° | 119.5° |
| C13 | N12 | C17 | 130.3° | 126.4° |
| N12 | C13 | C14 | 114.0° | 109.5° |
| N12 | C13 | H131 | 108.3° | 109.5° |
| N12 | C13 | H132 | 108.3° | 109.5° |
| N12 | C17 | N18 | 113.5° | 109.7° |
| N12 | C17 | C21 | 124.6° | 125.1° |
| C13 | C14 | O15 | 109.3° | 109.5° |
| C14 | C13 | H131 | 108.3° | 109.5° |
| C14 | C13 | H132 | 108.3° | 109.5° |
| C13 | C14 | H141 | 109.5° | 109.4° |
| C13 | C14 | H142 | 109.5° | 109.4° |
| C14 | O15 | C16 | 109.8° | 114.0° |
| O15 | C14 | H141 | 109.5° | 109.5° |
| O15 | C14 | H142 | 109.5° | 109.5° |
| O15 | C16 | H161 | 109.5° | 109.5° |
| O15 | C16 | H162 | 109.5° | 109.5° |
| O15 | C16 | H163 | 109.4° | 109.5° |
| N18 | C17 | C21 | 121.9° | 125.2° |
| C17 | N18 | C19 | 104.0° | 109.5° |
| C17 | C21 | C22 | 130.4° | 126.7° |
| C17 | C21 | N25 | 122.6° | 126.7° |
| N18 | C19 | C20 | 129.0° | 133.2° |
| C19 | C20 | H20 | 120.8° | 120.3° |
| C22 | C21 | N25 | 107.1° | 106.6° |
| C21 | C22 | N23 | 109.6° | 108.3° |
| C21 | C22 | H22 | 125.2° | 125.9° |
| C21 | N25 | C24 | 105.8° | 106.8° |
| C21 | N25 | H25 | 127.1° | 126.6° |
| C22 | N23 | C24 | 105.3° | 109.6° |
| N23 | C22 | H22 | 125.2° | 125.8° |
| N23 | C24 | N25 | 112.2° | 108.7° |
| N23 | C24 | C26 | 123.4° | 125.6° |
| N25 | C24 | C26 | 124.4° | 125.7° |
| C24 | N25 | H25 | 127.1° | 126.6° |
| C24 | C26 | C27 | 120.3° | 120.2° |
| C24 | C26 | C32 | 120.4° | 120.1° |
| C27 | C26 | C32 | 119.2° | 119.7° |
| C26 | C27 | C28 | 120.6° | 119.9° |
| C26 | C27 | H27 | 119.7° | 120.1° |
| C26 | C32 | C31 | 120.6° | 119.8° |
| C26 | C32 | H32 | 119.7° | 120.1° |
| C27 | C28 | C29 | 119.7° | 120.1° |
| C28 | C27 | H27 | 119.7° | 120.0° |
| C27 | C28 | H28 | 120.2° | 119.9° |
| C28 | C29 | CL30 | 120.2° | 119.8° |
| C28 | C29 | C31 | 120.1° | 120.3° |
| C29 | C28 | H28 | 120.2° | 120.0° |
| CL30 | C29 | C31 | 119.6° | 119.8° |
| C29 | C31 | C32 | 119.8° | 120.1° |
| C29 | C31 | H31 | 120.1° | 119.9° |
| C31 | C32 | H32 | 119.7° | 120.1° |
| C32 | C31 | H31 | 120.1° | 120.0° |
| H11C | C1 | H12C | 109.5° | 109.4° |
| H11C | C1 | H13C | 109.5° | 109.4° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H31C | C3 | H32C | 109.4° | 109.5° |
| H41C | C4 | H42C | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.4° | 109.4° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.4° |
| H161 | C16 | H163 | 109.5° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O2 | C3 | C4 | 172.2° | 180.0° |
| O2 | C1 | H11C | H12C | 120.0° | 120.0° |
| O2 | C1 | H11C | H13C | 120.0° | 120.0° |
| O2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | O2 | C3 | H31C | 52.3° | 60.0° |
| C1 | O2 | C3 | H32C | 67.8° | 60.0° |
| O2 | C3 | C4 | H31C | 119.9° | 120.0° |
| O2 | C3 | C4 | H32C | 119.9° | 119.9° |
| O2 | C3 | C4 | N5 | 126.9° | 65.0° |
| C3 | O2 | C1 | H11C | 180.0° | 180.0° |
| C3 | O2 | C1 | H12C | 60.0° | 60.0° |
| C3 | O2 | C1 | H13C | 60.0° | 60.0° |
| O2 | C3 | H31C | H32C | 120.2° | 120.0° |
| O2 | C3 | C4 | H41C | 112.7° | 175.0° |
| O2 | C3 | C4 | H42C | 6.5° | 55.0° |
| C3 | C4 | N5 | H41C | 120.4° | 120.0° |
| C3 | C4 | N5 | H42C | 120.4° | 120.0° |
| C3 | C4 | N5 | C6 | 105.0° | 179.9° |
| C4 | C3 | H31C | H32C | 120.3° | 120.1° |
| C3 | C4 | H41C | H42C | 118.7° | 120.0° |
| C3 | C4 | N5 | H5 | 75.0° | 0.0° |
| C4 | N5 | C6 | H5 | 180.0° | 180.0° |
| C4 | N5 | C6 | O7 | 23.4° | 0.1° |
| C4 | N5 | C6 | C8 | 155.4° | 180.0° |
| N5 | C4 | C3 | H31C | 7.0° | 55.0° |
| N5 | C4 | C3 | H32C | 113.2° | 175.0° |
| N5 | C4 | H41C | H42C | 118.7° | 120.0° |
| N5 | C6 | O7 | C8 | 178.8° | 179.9° |
| N5 | C6 | C8 | C9 | 159.0° | 0.1° |
| N5 | C6 | C8 | C20 | 20.8° | 179.7° |
| C6 | N5 | C4 | H41C | 134.6° | 60.0° |
| C6 | N5 | C4 | H42C | 15.5° | 60.0° |
| O7 | C6 | C8 | C9 | 19.9° | 180.0° |
| O7 | C6 | C8 | C20 | 160.3° | 0.4° |
| O7 | C6 | N5 | H5 | 156.6° | 180.0° |
| C6 | C8 | C9 | C20 | 179.7° | 179.7° |
| C6 | C8 | C9 | C10 | 179.6° | 180.0° |
| C6 | C8 | C20 | C19 | 179.8° | 179.7° |
| C8 | C6 | N5 | H5 | 24.6° | 0.1° |
| C6 | C8 | C9 | H9 | 0.4° | 0.1° |
| C6 | C8 | C20 | H20 | 0.2° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C9 | C8 | C20 | C19 | 0.1° | 0.6° |
| C9 | C8 | C20 | H20 | 179.9° | 179.7° |
| C8 | C9 | C10 | H10 | 179.9° | 180.0° |
| C20 | C8 | C9 | C10 | 0.1° | 0.3° |
| C8 | C20 | C19 | C11 | 0.3° | 0.6° |
| C8 | C20 | C19 | N18 | 179.7° | 179.7° |
| C8 | C20 | C19 | H20 | 180.0° | 179.7° |
| C20 | C8 | C9 | H9 | 179.9° | 179.8° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | N12 | 179.8° | 179.9° |
| C9 | C10 | C11 | C19 | 0.1° | 0.0° |
| C10 | C11 | N12 | C19 | 179.9° | 179.9° |
| C10 | C11 | N12 | C13 | 0.5° | 0.1° |
| C10 | C11 | N12 | C17 | 179.7° | 180.0° |
| C10 | C11 | C19 | N18 | 179.8° | 179.9° |
| C10 | C11 | C19 | C20 | 0.3° | 0.3° |
| C11 | C10 | C9 | H9 | 179.9° | 179.9° |
| C11 | N12 | C13 | C17 | 179.8° | 179.9° |
| C11 | N12 | C13 | C14 | 93.7° | 88.9° |
| C11 | N12 | C17 | N18 | 0.3° | 0.1° |
| C11 | N12 | C17 | C21 | 178.7° | 180.0° |
| N12 | C11 | C19 | N18 | 0.1° | 0.0° |
| N12 | C11 | C19 | C20 | 179.6° | 179.7° |
| N12 | C11 | C10 | H10 | 0.2° | 0.0° |
| C11 | N12 | C13 | H131 | 145.6° | 151.0° |
| C11 | N12 | C13 | H132 | 26.9° | 31.0° |
| C19 | C11 | N12 | C13 | 179.6° | 180.0° |
| C19 | C11 | N12 | C17 | 0.2° | 0.0° |
| C11 | C19 | N18 | C17 | 0.1° | 0.0° |
| C11 | C19 | N18 | C20 | 179.4° | 179.7° |
| C11 | C19 | C20 | H20 | 179.7° | 179.7° |
| C19 | C11 | C10 | H10 | 179.9° | 180.0° |
| N12 | C13 | C14 | H131 | 120.7° | 120.0° |
| N12 | C13 | C14 | H132 | 120.7° | 120.0° |
| N12 | C13 | C14 | O15 | 178.2° | 180.0° |
| C13 | N12 | C17 | N18 | 179.6° | 180.0° |
| C13 | N12 | C17 | C21 | 1.5° | 0.1° |
| N12 | C13 | H131 | H132 | 117.9° | 120.0° |
| N12 | C13 | C14 | H141 | 61.8° | 60.0° |
| N12 | C13 | C14 | H142 | 58.3° | 60.0° |
| C17 | N12 | C13 | C14 | 86.4° | 91.0° |
| N12 | C17 | N18 | C21 | 179.0° | 179.9° |
| N12 | C17 | N18 | C19 | 0.2° | 0.1° |
| N12 | C17 | C21 | C22 | 146.5° | 163.3° |
| N12 | C17 | C21 | N25 | 34.8° | 16.4° |
| C17 | N12 | C13 | H131 | 34.3° | 29.1° |
| C17 | N12 | C13 | H132 | 152.9° | 149.0° |
| C13 | C14 | O15 | H141 | 120.0° | 120.0° |
| C13 | C14 | O15 | H142 | 119.9° | 120.0° |
| C13 | C14 | O15 | C16 | 94.5° | 180.0° |
| C14 | C13 | H131 | H132 | 117.9° | 120.0° |
| C13 | C14 | H141 | H142 | 120.0° | 119.9° |
| O15 | C14 | C13 | H131 | 57.6° | 60.0° |
| O15 | C14 | C13 | H132 | 61.0° | 60.0° |
| O15 | C14 | H141 | H142 | 120.1° | 120.1° |
| C14 | O15 | C16 | H161 | 180.0° | 60.0° |
| C14 | O15 | C16 | H162 | 60.0° | 59.9° |
| C14 | O15 | C16 | H163 | 60.0° | 180.0° |
| C16 | O15 | C14 | H141 | 145.5° | 60.1° |
| C16 | O15 | C14 | H142 | 25.4° | 60.0° |
| O15 | C16 | H161 | H162 | 120.0° | 120.0° |
| O15 | C16 | H161 | H163 | 120.0° | 120.0° |
| O15 | C16 | H162 | H163 | 120.0° | 120.0° |
| C17 | N18 | C19 | C20 | 179.4° | 179.7° |
| N18 | C17 | C21 | C22 | 34.6° | 16.6° |
| N18 | C17 | C21 | N25 | 144.0° | 163.7° |
| C21 | C17 | N18 | C19 | 178.8° | 180.0° |
| C17 | C21 | C22 | N25 | 178.8° | 179.7° |
| C17 | C21 | C22 | N23 | 179.3° | 180.0° |
| C17 | C21 | N25 | C24 | 179.6° | 179.9° |
| C17 | C21 | C22 | H22 | 0.7° | 0.1° |
| C17 | C21 | N25 | H25 | 0.4° | 0.1° |
| N18 | C19 | C20 | H20 | 0.3° | 0.0° |
| C21 | C22 | N23 | H22 | 180.0° | 180.0° |
| C21 | C22 | N23 | C24 | 0.0° | 0.0° |
| C22 | C21 | N25 | C24 | 0.7° | 0.4° |
| C22 | C21 | N25 | H25 | 179.3° | 179.8° |
| N25 | C21 | C22 | N23 | 0.4° | 0.3° |
| C21 | N25 | C24 | N23 | 0.7° | 0.4° |
| C21 | N25 | C24 | H25 | 180.0° | 179.8° |
| C21 | N25 | C24 | C26 | 179.7° | 179.9° |
| N25 | C21 | C22 | H22 | 179.6° | 179.8° |
| C22 | N23 | C24 | N25 | 0.4° | 0.3° |
| C22 | N23 | C24 | C26 | 179.4° | 180.0° |
| N23 | C24 | N25 | C26 | 179.0° | 179.7° |
| N23 | C24 | C26 | C27 | 16.8° | 0.1° |
| N23 | C24 | C26 | C32 | 160.9° | 179.7° |
| C24 | N23 | C22 | H22 | 180.0° | 180.0° |
| N23 | C24 | N25 | H25 | 179.3° | 179.8° |
| N25 | C24 | C26 | C27 | 164.3° | 179.7° |
| N25 | C24 | C26 | C32 | 18.0° | 0.1° |
| C24 | C26 | C27 | C32 | 177.7° | 179.8° |
| C24 | C26 | C27 | C28 | 177.1° | 180.0° |
| C24 | C26 | C32 | C31 | 177.5° | 179.8° |
| C26 | C24 | N25 | H25 | 0.3° | 0.1° |
| C24 | C26 | C27 | H27 | 2.8° | 0.0° |
| C24 | C26 | C32 | H32 | 2.5° | 0.0° |
| C26 | C27 | C28 | H27 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 0.2° | 0.1° |
| C27 | C26 | C32 | C31 | 0.2° | 0.4° |
| C27 | C26 | C32 | H32 | 179.8° | 179.8° |
| C26 | C27 | C28 | H28 | 179.8° | 180.0° |
| C32 | C26 | C27 | C28 | 0.6° | 0.2° |
| C26 | C32 | C31 | C29 | 0.6° | 0.5° |
| C26 | C32 | C31 | H32 | 180.0° | 179.8° |
| C32 | C26 | C27 | H27 | 179.4° | 179.8° |
| C26 | C32 | C31 | H31 | 179.4° | 179.8° |
| C27 | C28 | C29 | H28 | 180.0° | 180.0° |
| C27 | C28 | C29 | CL30 | 180.0° | 180.0° |
| C27 | C28 | C29 | C31 | 0.6° | 0.1° |
| C28 | C29 | CL30 | C31 | 179.4° | 180.0° |
| C28 | C29 | C31 | C32 | 1.0° | 0.2° |
| C29 | C28 | C27 | H27 | 179.8° | 180.0° |
| C28 | C29 | C31 | H31 | 179.0° | 179.9° |
| CL30 | C29 | C31 | C32 | 179.6° | 179.8° |
| CL30 | C29 | C28 | H28 | 0.0° | 0.0° |
| CL30 | C29 | C31 | H31 | 0.4° | 0.0° |
| C29 | C31 | C32 | H31 | 180.0° | 179.7° |
| C29 | C31 | C32 | H32 | 179.4° | 179.8° |
| C31 | C29 | C28 | H28 | 179.4° | 180.0° |
| H11C | C1 | H12C | H13C | 120.0° | 119.9° |
| H31C | C3 | C4 | H41C | 127.4° | 65.0° |
| H31C | C3 | C4 | H42C | 113.4° | 175.0° |
| H32C | C3 | C4 | H41C | 7.2° | 55.1° |
| H32C | C3 | C4 | H42C | 126.4° | 64.9° |
| H41C | C4 | N5 | H5 | 45.4° | 120.0° |
| H42C | C4 | N5 | H5 | 164.6° | 120.0° |
| H9 | C9 | C10 | H10 | 0.1° | 0.1° |
| H131 | C13 | C14 | H141 | 177.5° | 180.0° |
| H131 | C13 | C14 | H142 | 62.4° | 60.1° |
| H132 | C13 | C14 | H141 | 58.9° | 60.0° |
| H132 | C13 | C14 | H142 | 179.0° | 180.0° |
| H161 | C16 | H162 | H163 | 120.0° | 120.0° |
| H27 | C27 | C28 | H28 | 0.1° | 0.0° |
| H32 | C32 | C31 | H31 | 0.6° | 0.0° |
