IMN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | doub | 1.41Å | 1.42Å | Aromatic |
| C | C5 | sing | 1.39Å | 1.44Å | Aromatic |
| C | N | sing | 1.38Å | 1.43Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | C7 | sing | 1.47Å | 1.50Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.39Å | 1.45Å | Aromatic |
| C3 | O | sing | 1.36Å | 1.39Å | |
| C4 | C5 | doub | 1.38Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | O | sing | 1.43Å | 1.46Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C6 | H63 | sing | 1.09Å | 1.12Å | |
| C7 | C8 | doub | 1.34Å | 1.34Å | Aromatic |
| C7 | C17 | sing | 1.51Å | 1.56Å | |
| C8 | C16 | sing | 1.51Å | 1.51Å | |
| C8 | N | sing | 1.37Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.53Å | |
| C9 | N | sing | 1.35Å | 1.34Å | |
| C9 | O1 | doub | 1.22Å | 1.23Å | |
| C10 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C10 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | doub | 1.38Å | 1.36Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | CL | sing | 1.74Å | 1.70Å | |
| C14 | C15 | doub | 1.38Å | 1.44Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C16 | H163 | sing | 1.09Å | 1.11Å | |
| C17 | C18 | sing | 1.51Å | 1.53Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C18 | O2 | doub | 1.21Å | 1.22Å | |
| C18 | O3 | sing | 1.34Å | 1.30Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | C5 | 120.2° | 119.5° |
| C1 | C | N | 106.5° | 107.1° |
| C | C1 | C2 | 120.2° | 120.0° |
| C | C1 | C7 | 105.4° | 106.1° |
| C5 | C | N | 133.2° | 133.3° |
| C | C5 | C4 | 120.0° | 120.0° |
| C | C5 | H5 | 120.3° | 120.0° |
| C | N | C8 | 109.4° | 109.6° |
| C | N | C9 | 126.6° | 125.2° |
| C2 | C1 | C7 | 134.3° | 133.8° |
| C1 | C2 | C3 | 120.6° | 119.6° |
| C1 | C2 | H2 | 119.3° | 120.2° |
| C1 | C7 | C8 | 107.3° | 107.2° |
| C1 | C7 | C17 | 128.1° | 126.4° |
| C3 | C2 | H2 | 120.1° | 120.2° |
| C2 | C3 | C4 | 119.7° | 120.3° |
| C2 | C3 | O | 119.3° | 119.9° |
| C4 | C3 | O | 121.0° | 119.9° |
| C3 | C4 | C5 | 119.2° | 120.6° |
| C3 | C4 | H4 | 121.0° | 119.7° |
| C3 | O | C6 | 119.5° | 106.8° |
| C5 | C4 | H4 | 119.8° | 119.7° |
| C4 | C5 | H5 | 119.7° | 120.0° |
| O | C6 | H61 | 119.6° | 109.5° |
| O | C6 | H62 | 108.6° | 109.5° |
| O | C6 | H63 | 108.6° | 109.5° |
| H61 | C6 | H62 | 108.6° | 109.5° |
| H61 | C6 | H63 | 108.6° | 109.5° |
| H62 | C6 | H63 | 101.3° | 109.4° |
| C8 | C7 | C17 | 124.6° | 126.4° |
| C7 | C8 | C16 | 124.0° | 125.1° |
| C7 | C8 | N | 111.3° | 109.9° |
| C7 | C17 | C18 | 113.1° | 109.5° |
| C7 | C17 | H171 | 110.9° | 109.4° |
| C7 | C17 | H172 | 110.9° | 109.5° |
| C16 | C8 | N | 124.7° | 125.0° |
| C8 | C16 | H161 | 124.0° | 109.5° |
| C8 | C16 | H162 | 107.1° | 109.4° |
| C8 | C16 | H163 | 107.1° | 109.5° |
| C8 | N | C9 | 123.8° | 125.1° |
| C10 | C9 | N | 123.2° | 120.0° |
| C10 | C9 | O1 | 119.5° | 120.0° |
| C9 | C10 | C11 | 119.4° | 120.1° |
| C9 | C10 | C15 | 122.3° | 120.1° |
| N | C9 | O1 | 117.3° | 120.0° |
| C11 | C10 | C15 | 118.3° | 119.7° |
| C10 | C11 | C12 | 121.0° | 119.8° |
| C10 | C11 | H11 | 119.5° | 120.1° |
| C10 | C15 | C14 | 119.3° | 119.8° |
| C10 | C15 | H15 | 118.5° | 120.1° |
| C12 | C11 | H11 | 119.5° | 120.1° |
| C11 | C12 | C13 | 120.2° | 120.1° |
| C11 | C12 | H12 | 122.1° | 119.9° |
| C13 | C12 | H12 | 117.7° | 120.0° |
| C12 | C13 | C14 | 119.9° | 120.3° |
| C12 | C13 | CL | 119.5° | 119.9° |
| C14 | C13 | CL | 120.6° | 119.8° |
| C13 | C14 | C15 | 121.3° | 120.1° |
| C13 | C14 | H14 | 117.4° | 120.0° |
| C15 | C14 | H14 | 121.4° | 119.9° |
| C14 | C15 | H15 | 122.2° | 120.1° |
| H161 | C16 | H162 | 107.0° | 109.5° |
| H161 | C16 | H163 | 107.0° | 109.6° |
| H162 | C16 | H163 | 102.7° | 109.4° |
| C18 | C17 | H171 | 110.9° | 109.5° |
| C18 | C17 | H172 | 110.9° | 109.5° |
| C17 | C18 | O2 | 121.3° | 120.0° |
| C17 | C18 | O3 | 119.8° | 120.0° |
| H171 | C17 | H172 | 99.4° | 109.5° |
| O2 | C18 | O3 | 118.9° | 120.0° |
| C18 | O3 | HO3 | 119.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | C5 | N | 179.8° | 180.0° |
| C | C1 | C2 | C7 | 179.9° | 179.7° |
| C | C1 | C2 | C3 | 0.4° | 0.5° |
| C | C1 | C2 | H2 | 179.6° | 179.7° |
| C1 | C | C5 | C4 | 0.2° | 0.0° |
| C1 | C | C5 | H5 | 179.8° | 180.0° |
| C | C1 | C7 | C8 | 0.1° | 0.0° |
| C | C1 | C7 | C17 | 178.9° | 180.0° |
| C1 | C | N | C8 | 0.6° | 0.0° |
| C1 | C | N | C9 | 174.2° | 179.9° |
| C5 | C | C1 | C2 | 0.2° | 0.2° |
| C5 | C | C1 | C7 | 179.7° | 180.0° |
| C | C5 | C4 | C3 | 0.4° | 0.0° |
| C | C5 | C4 | H5 | 180.0° | 180.0° |
| C | C5 | C4 | H4 | 179.6° | 180.0° |
| C5 | C | N | C8 | 179.6° | 180.0° |
| C5 | C | N | C9 | 5.6° | 0.1° |
| N | C | C1 | C2 | 179.7° | 179.8° |
| N | C | C1 | C7 | 0.4° | 0.0° |
| N | C | C5 | C4 | 179.6° | 180.0° |
| N | C | C5 | H5 | 0.4° | 0.0° |
| C | N | C8 | C7 | 0.6° | 0.0° |
| C | N | C8 | C16 | 179.9° | 180.0° |
| C | N | C8 | C9 | 175.0° | 179.9° |
| C | N | C9 | C10 | 59.1° | 85.3° |
| C | N | C9 | O1 | 120.9° | 94.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.6° | 0.5° |
| C1 | C2 | C3 | O | 178.5° | 179.8° |
| C2 | C1 | C7 | C8 | 180.0° | 179.7° |
| C2 | C1 | C7 | C17 | 1.2° | 0.3° |
| C7 | C1 | C2 | C3 | 179.5° | 179.8° |
| C7 | C1 | C2 | H2 | 0.5° | 0.0° |
| C1 | C7 | C8 | C17 | 178.8° | 180.0° |
| C1 | C7 | C8 | C16 | 179.8° | 180.0° |
| C1 | C7 | C8 | N | 0.3° | 0.0° |
| C1 | C7 | C17 | C18 | 40.6° | 90.0° |
| C1 | C7 | C17 | H171 | 166.0° | 30.0° |
| C1 | C7 | C17 | H172 | 84.6° | 150.0° |
| C2 | C3 | C4 | O | 179.1° | 179.7° |
| C2 | C3 | C4 | C5 | 0.5° | 0.3° |
| C2 | C3 | C4 | H4 | 179.4° | 179.7° |
| C2 | C3 | O | C6 | 174.2° | 179.7° |
| H2 | C2 | C3 | C4 | 179.4° | 179.6° |
| H2 | C2 | C3 | O | 1.5° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 179.7° | 179.9° |
| C4 | C3 | O | C6 | 6.7° | 0.0° |
| O | C3 | C4 | C5 | 178.5° | 180.0° |
| O | C3 | C4 | H4 | 1.5° | 0.0° |
| C3 | O | C6 | H61 | 180.0° | 180.0° |
| C3 | O | C6 | H62 | 54.7° | 60.0° |
| C3 | O | C6 | H63 | 54.7° | 60.0° |
| H4 | C4 | C5 | H5 | 0.4° | 0.0° |
| O | C6 | H61 | H62 | 125.3° | 120.0° |
| O | C6 | H61 | H63 | 125.3° | 120.0° |
| O | C6 | H62 | H63 | 114.2° | 120.0° |
| H61 | C6 | H62 | H63 | 114.3° | 120.0° |
| C7 | C8 | C16 | N | 179.5° | 179.9° |
| C7 | C8 | N | C9 | 174.4° | 180.0° |
| C7 | C8 | C16 | H161 | 180.0° | 89.9° |
| C7 | C8 | C16 | H162 | 54.7° | 30.0° |
| C7 | C8 | C16 | H163 | 54.8° | 149.9° |
| C8 | C7 | C17 | C18 | 140.8° | 90.0° |
| C8 | C7 | C17 | H171 | 15.5° | 150.0° |
| C8 | C7 | C17 | H172 | 93.9° | 30.0° |
| C17 | C7 | C8 | C16 | 1.0° | 0.0° |
| C17 | C7 | C8 | N | 178.5° | 180.0° |
| C7 | C17 | C18 | H171 | 125.3° | 120.0° |
| C7 | C17 | C18 | H172 | 125.3° | 120.0° |
| C7 | C17 | H171 | H172 | 116.7° | 120.0° |
| C7 | C17 | C18 | O2 | 8.9° | 0.0° |
| C7 | C17 | C18 | O3 | 171.6° | 180.0° |
| C16 | C8 | N | C9 | 5.1° | 0.1° |
| C8 | C16 | H161 | H162 | 125.3° | 119.9° |
| C8 | C16 | H161 | H163 | 125.2° | 120.1° |
| C8 | C16 | H162 | H163 | 112.6° | 119.9° |
| C8 | N | C9 | C10 | 126.8° | 94.8° |
| C8 | N | C9 | O1 | 53.2° | 85.1° |
| N | C8 | C16 | H161 | 0.6° | 90.0° |
| N | C8 | C16 | H162 | 124.7° | 150.1° |
| N | C8 | C16 | H163 | 125.8° | 30.1° |
| C10 | C9 | N | O1 | 180.0° | 180.0° |
| C9 | C10 | C11 | C15 | 180.0° | 179.6° |
| C9 | C10 | C11 | C12 | 179.8° | 179.9° |
| C9 | C10 | C11 | H11 | 0.2° | 0.0° |
| C9 | C10 | C15 | C14 | 179.8° | 179.8° |
| C9 | C10 | C15 | H15 | 0.2° | 0.4° |
| N | C9 | C10 | C11 | 162.8° | 174.8° |
| N | C9 | C10 | C15 | 17.2° | 4.8° |
| O1 | C9 | C10 | C11 | 17.1° | 5.2° |
| O1 | C9 | C10 | C15 | 162.8° | 175.2° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C10 | C11 | C12 | H12 | 179.9° | 179.9° |
| C11 | C10 | C15 | C14 | 0.2° | 0.6° |
| C11 | C10 | C15 | H15 | 179.8° | 180.0° |
| C15 | C10 | C11 | C12 | 0.2° | 0.3° |
| C15 | C10 | C11 | H11 | 179.8° | 179.6° |
| C10 | C15 | C14 | C13 | 0.2° | 0.6° |
| C10 | C15 | C14 | H15 | 180.0° | 179.3° |
| C10 | C15 | C14 | H14 | 179.9° | 179.6° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.4° | 0.1° |
| C11 | C12 | C13 | CL | 177.0° | 180.0° |
| H11 | C11 | C12 | C13 | 179.9° | 180.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.1° |
| C12 | C13 | C14 | CL | 177.4° | 179.9° |
| C12 | C13 | C14 | C15 | 0.5° | 0.2° |
| C12 | C13 | C14 | H14 | 179.5° | 180.0° |
| H12 | C12 | C13 | C14 | 179.6° | 180.0° |
| H12 | C12 | C13 | CL | 3.0° | 0.1° |
| C13 | C14 | C15 | H14 | 180.0° | 179.8° |
| C13 | C14 | C15 | H15 | 179.8° | 179.9° |
| CL | C13 | C14 | C15 | 176.9° | 179.7° |
| CL | C13 | C14 | H14 | 3.1° | 0.1° |
| H14 | C14 | C15 | H15 | 0.2° | 0.3° |
| H161 | C16 | H162 | H163 | 112.5° | 120.1° |
| C18 | C17 | H171 | H172 | 116.8° | 120.0° |
| C17 | C18 | O2 | O3 | 179.5° | 180.0° |
| C17 | C18 | O3 | HO3 | 180.0° | 180.0° |
| H171 | C17 | C18 | O2 | 116.4° | 120.0° |
| H171 | C17 | C18 | O3 | 63.2° | 60.0° |
| H172 | C17 | C18 | O2 | 134.2° | 120.0° |
| H172 | C17 | C18 | O3 | 46.3° | 60.0° |
| O2 | C18 | O3 | HO3 | 0.4° | 0.0° |
