IMS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | O | sing | 1.36Å | 1.38Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | O | sing | 1.43Å | 1.43Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H63 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | doub | 1.34Å | 1.40Å | Aromatic |
| C7 | C17 | sing | 1.51Å | 1.53Å | |
| C7 | C1 | sing | 1.47Å | 1.41Å | Aromatic |
| C8 | C16 | sing | 1.51Å | 1.49Å | |
| C8 | N | sing | 1.37Å | 1.33Å | Aromatic |
| C9 | N | sing | 1.35Å | 1.38Å | |
| C9 | O1 | doub | 1.22Å | 1.22Å | |
| C9 | C10 | sing | 1.48Å | 1.47Å | |
| O2 | C18 | doub | 1.21Å | 1.21Å | |
| C18 | N2 | sing | 1.35Å | 1.34Å | |
| C18 | C17 | sing | 1.51Å | 1.52Å | |
| N2 | C19 | sing | 1.47Å | 1.45Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C19 | C21 | sing | 1.53Å | 1.52Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.53Å | 1.51Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C20 | O3 | sing | 1.43Å | 1.44Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C1 | C | doub | 1.41Å | 1.39Å | Aromatic |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| N | C | sing | 1.38Å | 1.33Å | Aromatic |
| C10 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.37Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | CL | sing | 1.74Å | 1.50Å | |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 120.9° | 119.6° |
| C3 | C2 | H2 | 119.5° | 120.2° |
| C2 | C3 | C4 | 118.6° | 120.3° |
| C2 | C3 | O | 120.5° | 119.9° |
| C1 | C2 | H2 | 119.5° | 120.2° |
| C2 | C1 | C7 | 131.5° | 133.8° |
| C2 | C1 | C | 119.6° | 120.0° |
| C4 | C3 | O | 120.9° | 119.8° |
| C3 | C4 | C5 | 120.7° | 120.6° |
| C3 | C4 | H4 | 119.6° | 119.7° |
| C3 | O | C6 | 124.7° | 106.8° |
| C5 | C4 | H4 | 119.7° | 119.7° |
| C4 | C5 | C | 120.6° | 120.0° |
| C4 | C5 | H5 | 119.7° | 120.0° |
| C | C5 | H5 | 119.7° | 120.0° |
| C5 | C | C1 | 119.6° | 119.6° |
| C5 | C | N | 135.4° | 133.3° |
| O | C6 | H61 | 109.5° | 109.5° |
| O | C6 | H62 | 109.5° | 109.4° |
| O | C6 | H63 | 109.5° | 109.5° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H61 | C6 | H63 | 109.4° | 109.5° |
| H62 | C6 | H63 | 109.4° | 109.5° |
| C8 | C7 | C17 | 125.9° | 126.4° |
| C8 | C7 | C1 | 104.9° | 107.2° |
| C7 | C8 | C16 | 127.2° | 125.0° |
| C7 | C8 | N | 107.4° | 109.9° |
| C17 | C7 | C1 | 129.2° | 126.4° |
| C7 | C17 | C18 | 108.8° | 109.5° |
| C7 | C17 | H171 | 109.8° | 109.5° |
| C7 | C17 | H172 | 109.7° | 109.5° |
| C7 | C1 | C | 108.9° | 106.1° |
| C16 | C8 | N | 125.4° | 125.0° |
| C8 | C16 | H161 | 109.4° | 109.5° |
| C8 | C16 | H162 | 109.5° | 109.5° |
| C8 | C16 | H163 | 109.5° | 109.5° |
| C8 | N | C9 | 121.6° | 125.2° |
| C8 | N | C | 113.7° | 109.7° |
| N | C9 | O1 | 122.0° | 120.0° |
| N | C9 | C10 | 125.0° | 120.0° |
| C9 | N | C | 124.5° | 125.2° |
| O1 | C9 | C10 | 113.0° | 120.0° |
| C9 | C10 | C15 | 122.2° | 120.1° |
| C9 | C10 | C11 | 115.4° | 120.1° |
| O2 | C18 | N2 | 115.8° | 120.0° |
| O2 | C18 | C17 | 117.8° | 120.0° |
| N2 | C18 | C17 | 126.4° | 120.0° |
| C18 | N2 | C19 | 135.4° | 120.0° |
| C18 | N2 | HN2 | 112.3° | 120.0° |
| C18 | C17 | H171 | 109.8° | 109.5° |
| C18 | C17 | H172 | 109.7° | 109.5° |
| C19 | N2 | HN2 | 112.3° | 120.0° |
| N2 | C19 | C21 | 105.1° | 109.5° |
| N2 | C19 | C20 | 101.2° | 109.5° |
| N2 | C19 | H19 | 117.3° | 109.4° |
| C21 | C19 | C20 | 109.6° | 109.5° |
| C21 | C19 | H19 | 109.9° | 109.5° |
| C19 | C21 | C22 | 111.9° | 109.5° |
| C19 | C21 | H211 | 108.1° | 109.5° |
| C19 | C21 | H212 | 108.7° | 109.5° |
| C20 | C19 | H19 | 113.3° | 109.4° |
| C19 | C20 | O3 | 117.0° | 109.4° |
| C19 | C20 | H201 | 105.3° | 109.5° |
| C19 | C20 | H202 | 107.1° | 109.5° |
| C22 | C21 | H211 | 108.1° | 109.5° |
| C22 | C21 | H212 | 108.7° | 109.4° |
| C21 | C22 | H221 | 109.4° | 109.5° |
| C21 | C22 | H222 | 109.5° | 109.4° |
| C21 | C22 | H223 | 109.5° | 109.5° |
| H211 | C21 | H212 | 111.4° | 109.4° |
| H221 | C22 | H222 | 109.5° | 109.4° |
| H221 | C22 | H223 | 109.5° | 109.5° |
| H222 | C22 | H223 | 109.5° | 109.5° |
| O3 | C20 | H201 | 105.3° | 109.5° |
| O3 | C20 | H202 | 107.0° | 109.4° |
| C20 | O3 | HO3 | 109.5° | 106.8° |
| H201 | C20 | H202 | 115.5° | 109.5° |
| H171 | C17 | H172 | 109.0° | 109.5° |
| C1 | C | N | 105.0° | 107.1° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H161 | C16 | H163 | 109.4° | 109.4° |
| H162 | C16 | H163 | 109.5° | 109.4° |
| C15 | C10 | C11 | 122.4° | 119.8° |
| C10 | C15 | C14 | 119.3° | 119.8° |
| C10 | C15 | H15 | 120.3° | 120.1° |
| C10 | C11 | C12 | 118.3° | 119.9° |
| C10 | C11 | H11 | 120.9° | 120.1° |
| C14 | C15 | H15 | 120.3° | 120.1° |
| C15 | C14 | C13 | 119.0° | 120.1° |
| C15 | C14 | H14 | 120.5° | 119.9° |
| C13 | C14 | H14 | 120.5° | 119.9° |
| C14 | C13 | CL | 120.5° | 119.9° |
| C14 | C13 | C12 | 120.9° | 120.3° |
| CL | C13 | C12 | 118.7° | 119.8° |
| C13 | C12 | C11 | 120.2° | 120.1° |
| C13 | C12 | H12 | 119.9° | 119.9° |
| C11 | C12 | H12 | 119.9° | 120.0° |
| C12 | C11 | H11 | 120.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H2 | 180.0° | 179.7° |
| C2 | C3 | C4 | O | 179.2° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | H4 | 179.6° | 180.0° |
| C2 | C3 | O | C6 | 148.8° | 180.0° |
| C3 | C2 | C1 | C7 | 179.3° | 179.6° |
| C3 | C2 | C1 | C | 0.3° | 0.6° |
| C1 | C2 | C3 | C4 | 0.1° | 0.3° |
| C1 | C2 | C3 | O | 179.3° | 179.7° |
| C2 | C1 | C | C5 | 0.5° | 0.6° |
| C2 | C1 | C7 | C8 | 179.8° | 179.5° |
| C2 | C1 | C7 | C17 | 0.7° | 0.8° |
| C2 | C1 | C7 | C | 179.6° | 179.1° |
| C2 | C1 | C | N | 179.2° | 179.7° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | O | 0.7° | 0.0° |
| H2 | C2 | C1 | C7 | 0.7° | 0.7° |
| H2 | C2 | C1 | C | 179.7° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C | 0.2° | 0.0° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C4 | C3 | O | C6 | 32.0° | 0.0° |
| O | C3 | C4 | C5 | 179.6° | 180.0° |
| O | C3 | C4 | H4 | 0.4° | 0.0° |
| C3 | O | C6 | H61 | 176.4° | 180.0° |
| C3 | O | C6 | H62 | 63.6° | 60.0° |
| C3 | O | C6 | H63 | 56.4° | 60.0° |
| C4 | C5 | C | H5 | 180.0° | 180.0° |
| C4 | C5 | C | C1 | 0.2° | 0.3° |
| C4 | C5 | C | N | 178.5° | 180.0° |
| H4 | C4 | C5 | C | 179.8° | 180.0° |
| H4 | C4 | C5 | H5 | 0.3° | 0.0° |
| C5 | C | C1 | C7 | 179.2° | 179.8° |
| C5 | C | N | C8 | 179.8° | 180.0° |
| C5 | C | N | C9 | 4.5° | 0.0° |
| C5 | C | C1 | N | 178.7° | 179.8° |
| H5 | C5 | C | C1 | 179.8° | 179.7° |
| H5 | C5 | C | N | 1.5° | 0.0° |
| O | C6 | H61 | H62 | 120.0° | 120.0° |
| O | C6 | H61 | H63 | 120.0° | 120.0° |
| O | C6 | H62 | H63 | 120.0° | 120.0° |
| H61 | C6 | H62 | H63 | 120.0° | 120.1° |
| C8 | C7 | C17 | C1 | 178.9° | 179.7° |
| C7 | C8 | C16 | N | 179.2° | 180.0° |
| C7 | C8 | N | C9 | 177.6° | 180.0° |
| C8 | C7 | C17 | C18 | 51.3° | 90.0° |
| C8 | C7 | C17 | H171 | 171.6° | 29.9° |
| C8 | C7 | C17 | H172 | 68.7° | 150.0° |
| C8 | C7 | C1 | C | 0.6° | 0.4° |
| C7 | C8 | C16 | H161 | 91.2° | 90.0° |
| C7 | C8 | C16 | H162 | 148.8° | 150.0° |
| C7 | C8 | C16 | H163 | 28.7° | 30.0° |
| C7 | C8 | N | C | 1.8° | 0.0° |
| C17 | C7 | C8 | C16 | 0.2° | 0.0° |
| C17 | C7 | C8 | N | 179.5° | 180.0° |
| C7 | C17 | C18 | O2 | 12.3° | 0.0° |
| C7 | C17 | C18 | N2 | 167.8° | 180.0° |
| C7 | C17 | C18 | H171 | 120.3° | 120.0° |
| C7 | C17 | C18 | H172 | 120.0° | 120.0° |
| C7 | C17 | H171 | H172 | 120.2° | 120.0° |
| C17 | C7 | C1 | C | 179.7° | 179.9° |
| C1 | C7 | C8 | C16 | 179.4° | 179.7° |
| C1 | C7 | C8 | N | 1.3° | 0.2° |
| C1 | C7 | C17 | C18 | 127.6° | 90.3° |
| C1 | C7 | C17 | H171 | 7.4° | 149.7° |
| C1 | C7 | C17 | H172 | 112.4° | 29.7° |
| C7 | C1 | C | N | 0.4° | 0.4° |
| C16 | C8 | N | C9 | 3.0° | 0.0° |
| C8 | C16 | H161 | H162 | 120.0° | 120.0° |
| C8 | C16 | H161 | H163 | 120.0° | 120.0° |
| C8 | C16 | H162 | H163 | 120.0° | 120.0° |
| C16 | C8 | N | C | 178.9° | 180.0° |
| C8 | N | C9 | C | 175.4° | 180.0° |
| C8 | N | C9 | O1 | 105.1° | 94.5° |
| C8 | N | C9 | C10 | 72.8° | 85.5° |
| C8 | N | C | C1 | 1.4° | 0.3° |
| N | C8 | C16 | H161 | 87.9° | 90.0° |
| N | C8 | C16 | H162 | 32.1° | 30.1° |
| N | C8 | C16 | H163 | 152.1° | 150.0° |
| N | C9 | O1 | C10 | 178.1° | 180.0° |
| C9 | N | C | C1 | 177.1° | 179.7° |
| N | C9 | C10 | C15 | 26.8° | 5.1° |
| N | C9 | C10 | C11 | 155.2° | 174.6° |
| O1 | C9 | N | C | 70.3° | 85.5° |
| O1 | C9 | C10 | C15 | 151.3° | 174.8° |
| O1 | C9 | C10 | C11 | 26.8° | 5.4° |
| C10 | C9 | N | C | 111.8° | 94.5° |
| C9 | C10 | C15 | C11 | 177.9° | 179.7° |
| C9 | C10 | C15 | C14 | 179.5° | 179.8° |
| C9 | C10 | C15 | H15 | 0.5° | 0.2° |
| C9 | C10 | C11 | C12 | 179.9° | 180.0° |
| C9 | C10 | C11 | H11 | 0.1° | 0.0° |
| O2 | C18 | N2 | C17 | 179.9° | 180.0° |
| O2 | C18 | N2 | C19 | 179.9° | 0.0° |
| O2 | C18 | N2 | HN2 | 0.1° | 180.0° |
| O2 | C18 | C17 | H171 | 108.0° | 120.0° |
| O2 | C18 | C17 | H172 | 132.3° | 120.0° |
| C18 | N2 | C19 | HN2 | 180.0° | 180.0° |
| C18 | N2 | C19 | C21 | 91.2° | 155.0° |
| C18 | N2 | C19 | C20 | 154.9° | 84.9° |
| C18 | N2 | C19 | H19 | 31.1° | 35.0° |
| N2 | C18 | C17 | H171 | 71.9° | 60.0° |
| N2 | C18 | C17 | H172 | 47.8° | 60.0° |
| C17 | C18 | N2 | C19 | 0.2° | 180.0° |
| C17 | C18 | N2 | HN2 | 179.8° | 0.0° |
| C18 | C17 | H171 | H172 | 120.2° | 120.0° |
| N2 | C19 | C21 | C20 | 107.9° | 120.0° |
| N2 | C19 | C21 | H19 | 127.0° | 120.0° |
| N2 | C19 | C20 | H19 | 126.4° | 119.9° |
| N2 | C19 | C21 | C22 | 40.1° | 65.0° |
| N2 | C19 | C21 | H211 | 78.8° | 175.0° |
| N2 | C19 | C21 | H212 | 160.1° | 55.0° |
| N2 | C19 | C20 | O3 | 177.4° | 65.1° |
| N2 | C19 | C20 | H201 | 60.9° | 54.9° |
| N2 | C19 | C20 | H202 | 62.6° | 175.0° |
| HN2 | N2 | C19 | C21 | 88.9° | 25.0° |
| HN2 | N2 | C19 | C20 | 25.1° | 95.0° |
| HN2 | N2 | C19 | H19 | 148.8° | 145.0° |
| C21 | C19 | C20 | H19 | 123.1° | 120.0° |
| C19 | C21 | C22 | H211 | 118.9° | 120.0° |
| C19 | C21 | C22 | H212 | 120.0° | 120.0° |
| C19 | C21 | H211 | H212 | 119.3° | 120.0° |
| C19 | C21 | C22 | H221 | 175.6° | 180.0° |
| C19 | C21 | C22 | H222 | 55.6° | 60.0° |
| C19 | C21 | C22 | H223 | 64.4° | 60.0° |
| C21 | C19 | C20 | O3 | 72.0° | 55.0° |
| C21 | C19 | C20 | H201 | 171.5° | 175.0° |
| C21 | C19 | C20 | H202 | 48.0° | 65.0° |
| C20 | C19 | C21 | C22 | 67.9° | 175.0° |
| C20 | C19 | C21 | H211 | 173.2° | 55.0° |
| C20 | C19 | C21 | H212 | 52.2° | 65.0° |
| C19 | C20 | O3 | H201 | 116.5° | 120.0° |
| C19 | C20 | O3 | H202 | 120.0° | 119.9° |
| C19 | C20 | H201 | H202 | 117.9° | 120.0° |
| C19 | C20 | O3 | HO3 | 85.1° | 179.9° |
| H19 | C19 | C21 | C22 | 167.1° | 55.0° |
| H19 | C19 | C21 | H211 | 48.1° | 65.0° |
| H19 | C19 | C21 | H212 | 72.9° | 175.0° |
| H19 | C19 | C20 | O3 | 51.1° | 175.0° |
| H19 | C19 | C20 | H201 | 65.5° | 65.0° |
| H19 | C19 | C20 | H202 | 171.1° | 55.1° |
| C22 | C21 | H211 | H212 | 119.3° | 119.9° |
| C21 | C22 | H221 | H222 | 120.0° | 119.9° |
| C21 | C22 | H221 | H223 | 120.0° | 120.1° |
| C21 | C22 | H222 | H223 | 120.0° | 120.0° |
| H211 | C21 | C22 | H221 | 65.4° | 59.9° |
| H211 | C21 | C22 | H222 | 174.6° | 60.0° |
| H211 | C21 | C22 | H223 | 54.6° | 180.0° |
| H212 | C21 | C22 | H221 | 55.6° | 60.0° |
| H212 | C21 | C22 | H222 | 64.4° | 179.9° |
| H212 | C21 | C22 | H223 | 175.6° | 60.0° |
| H221 | C22 | H222 | H223 | 120.0° | 120.0° |
| O3 | C20 | H201 | H202 | 117.9° | 120.0° |
| H201 | C20 | O3 | HO3 | 158.4° | 60.0° |
| H202 | C20 | O3 | HO3 | 34.9° | 60.0° |
| H161 | C16 | H162 | H163 | 120.0° | 119.9° |
| C10 | C15 | C14 | H15 | 180.0° | 179.6° |
| C10 | C15 | C14 | C13 | 0.6° | 0.5° |
| C10 | C15 | C14 | H14 | 179.4° | 179.7° |
| C15 | C10 | C11 | C12 | 1.9° | 0.2° |
| C15 | C10 | C11 | H11 | 178.2° | 179.8° |
| C11 | C10 | C15 | C14 | 1.6° | 0.5° |
| C11 | C10 | C15 | H15 | 178.4° | 180.0° |
| C10 | C11 | C12 | C13 | 1.2° | 0.1° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | H12 | 178.8° | 180.0° |
| C15 | C14 | C13 | H14 | 180.0° | 179.8° |
| C15 | C14 | C13 | CL | 179.9° | 179.8° |
| C15 | C14 | C13 | C12 | 0.1° | 0.2° |
| H15 | C15 | C14 | C13 | 179.4° | 180.0° |
| H15 | C15 | C14 | H14 | 0.6° | 0.2° |
| C14 | C13 | CL | C12 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.4° | 0.1° |
| C14 | C13 | C12 | H12 | 179.7° | 180.0° |
| H14 | C14 | C13 | CL | 0.1° | 0.0° |
| H14 | C14 | C13 | C12 | 180.0° | 180.0° |
| CL | C13 | C12 | C11 | 179.6° | 180.0° |
| CL | C13 | C12 | H12 | 0.4° | 0.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | H11 | 178.8° | 179.9° |
| H12 | C12 | C11 | H11 | 1.2° | 0.0° |
