IMM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.37Å | 1.43Å | Aromatic |
| N1 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| N1 | C10 | sing | 1.35Å | 1.41Å | |
| C2 | C3 | doub | 1.34Å | 1.35Å | Aromatic |
| C2 | C17 | sing | 1.51Å | 1.49Å | |
| C3 | C4 | sing | 1.47Å | 1.41Å | Aromatic |
| C3 | C18 | sing | 1.51Å | 1.49Å | |
| C4 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | C9 | sing | 1.41Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | O2 | sing | 1.36Å | 1.39Å | |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | doub | 1.39Å | 1.36Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.48Å | 1.49Å | |
| C10 | O1 | doub | 1.21Å | 1.21Å | |
| C11 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.36Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | I1 | sing | 2.09Å | 2.14Å | |
| C15 | C16 | doub | 1.38Å | 1.36Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C17 | H173 | sing | 1.09Å | 1.11Å | |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C19 | O3 | doub | 1.21Å | 1.25Å | |
| C19 | O4 | sing | 1.34Å | 1.25Å | |
| C20 | O2 | sing | 1.43Å | 1.43Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.12Å | |
| C20 | H203 | sing | 1.09Å | 1.11Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C9 | 107.9° | 109.6° |
| C2 | N1 | C10 | 131.1° | 125.2° |
| N1 | C2 | C3 | 107.4° | 109.9° |
| N1 | C2 | C17 | 122.7° | 125.0° |
| C9 | N1 | C10 | 120.8° | 125.2° |
| N1 | C9 | C4 | 106.9° | 107.1° |
| N1 | C9 | C8 | 132.6° | 133.3° |
| N1 | C10 | C11 | 122.3° | 120.0° |
| N1 | C10 | O1 | 119.7° | 120.0° |
| C3 | C2 | C17 | 124.2° | 125.1° |
| C2 | C3 | C4 | 109.6° | 107.2° |
| C2 | C3 | C18 | 126.3° | 126.4° |
| C2 | C17 | H171 | 122.7° | 109.5° |
| C2 | C17 | H172 | 107.5° | 109.5° |
| C2 | C17 | H173 | 107.5° | 109.5° |
| C4 | C3 | C18 | 124.0° | 126.4° |
| C3 | C4 | C5 | 132.0° | 133.8° |
| C3 | C4 | C9 | 108.1° | 106.2° |
| C3 | C18 | C19 | 112.2° | 109.4° |
| C3 | C18 | H181 | 111.2° | 109.5° |
| C3 | C18 | H182 | 111.2° | 109.5° |
| C5 | C4 | C9 | 119.9° | 120.0° |
| C4 | C5 | C6 | 119.7° | 119.6° |
| C4 | C5 | H5 | 120.5° | 120.2° |
| C4 | C9 | C8 | 120.5° | 119.6° |
| C6 | C5 | H5 | 119.8° | 120.2° |
| C5 | C6 | C7 | 120.1° | 120.3° |
| C5 | C6 | O2 | 119.7° | 119.9° |
| C7 | C6 | O2 | 120.2° | 119.9° |
| C6 | C7 | C8 | 120.0° | 120.5° |
| C6 | C7 | H7 | 120.6° | 119.7° |
| C6 | O2 | C20 | 118.7° | 106.8° |
| C8 | C7 | H7 | 119.3° | 119.8° |
| C7 | C8 | C9 | 119.8° | 120.0° |
| C7 | C8 | H8 | 120.5° | 120.0° |
| C9 | C8 | H8 | 119.8° | 120.0° |
| C11 | C10 | O1 | 118.0° | 120.0° |
| C10 | C11 | C12 | 120.0° | 120.1° |
| C10 | C11 | C16 | 120.7° | 120.2° |
| C12 | C11 | C16 | 119.1° | 119.7° |
| C11 | C12 | C13 | 121.3° | 119.8° |
| C11 | C12 | H12 | 120.0° | 120.1° |
| C11 | C16 | C15 | 120.4° | 119.8° |
| C11 | C16 | H16 | 120.3° | 120.0° |
| C13 | C12 | H12 | 118.7° | 120.1° |
| C12 | C13 | C14 | 119.7° | 120.1° |
| C12 | C13 | H13 | 119.3° | 120.0° |
| C14 | C13 | H13 | 121.0° | 119.9° |
| C13 | C14 | C15 | 118.7° | 120.3° |
| C13 | C14 | I1 | 120.8° | 119.8° |
| C15 | C14 | I1 | 120.5° | 119.9° |
| C14 | C15 | C16 | 120.9° | 120.2° |
| C14 | C15 | H15 | 120.8° | 119.9° |
| C16 | C15 | H15 | 118.3° | 119.9° |
| C15 | C16 | H16 | 119.3° | 120.1° |
| H171 | C17 | H172 | 107.5° | 109.5° |
| H171 | C17 | H173 | 107.5° | 109.4° |
| H172 | C17 | H173 | 102.3° | 109.5° |
| C19 | C18 | H181 | 111.2° | 109.4° |
| C19 | C18 | H182 | 111.2° | 109.4° |
| C18 | C19 | O3 | 119.6° | 120.0° |
| C18 | C19 | O4 | 117.3° | 120.0° |
| H181 | C18 | H182 | 99.2° | 109.5° |
| O3 | C19 | O4 | 122.5° | 120.0° |
| C19 | O4 | HO4 | 117.3° | 120.0° |
| O2 | C20 | H201 | 118.8° | 109.4° |
| O2 | C20 | H202 | 108.9° | 109.5° |
| O2 | C20 | H203 | 108.9° | 109.5° |
| H201 | C20 | H202 | 108.8° | 109.5° |
| H201 | C20 | H203 | 108.9° | 109.4° |
| H202 | C20 | H203 | 101.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C9 | C10 | 175.9° | 180.0° |
| N1 | C2 | C3 | C17 | 153.8° | 180.0° |
| N1 | C2 | C3 | C4 | 0.7° | 0.0° |
| N1 | C2 | C3 | C18 | 175.6° | 180.0° |
| C2 | N1 | C9 | C4 | 0.3° | 0.0° |
| C2 | N1 | C9 | C8 | 179.7° | 180.0° |
| C2 | N1 | C10 | C11 | 43.1° | 94.8° |
| C2 | N1 | C10 | O1 | 138.4° | 85.2° |
| N1 | C2 | C17 | H171 | 180.0° | 90.0° |
| N1 | C2 | C17 | H172 | 54.7° | 150.0° |
| N1 | C2 | C17 | H173 | 54.7° | 30.0° |
| C9 | N1 | C2 | C3 | 0.3° | 0.0° |
| C9 | N1 | C2 | C17 | 154.0° | 180.0° |
| N1 | C9 | C4 | C3 | 0.7° | 0.0° |
| N1 | C9 | C4 | C5 | 179.2° | 179.8° |
| N1 | C9 | C4 | C8 | 179.5° | 180.0° |
| N1 | C9 | C8 | C7 | 179.3° | 180.0° |
| N1 | C9 | C8 | H8 | 0.6° | 0.0° |
| C9 | N1 | C10 | C11 | 142.2° | 85.2° |
| C9 | N1 | C10 | O1 | 36.3° | 94.8° |
| C10 | N1 | C2 | C3 | 175.5° | 180.0° |
| C10 | N1 | C2 | C17 | 21.2° | 0.0° |
| C10 | N1 | C9 | C4 | 175.6° | 180.0° |
| C10 | N1 | C9 | C8 | 3.9° | 0.0° |
| N1 | C10 | C11 | O1 | 178.5° | 180.0° |
| N1 | C10 | C11 | C12 | 116.7° | 174.9° |
| N1 | C10 | C11 | C16 | 68.3° | 4.9° |
| C2 | C3 | C4 | C18 | 176.4° | 180.0° |
| C2 | C3 | C4 | C5 | 179.0° | 179.7° |
| C2 | C3 | C4 | C9 | 0.9° | 0.0° |
| C3 | C2 | C17 | H171 | 30.0° | 90.0° |
| C3 | C2 | C17 | H172 | 95.2° | 29.9° |
| C3 | C2 | C17 | H173 | 155.3° | 150.0° |
| C2 | C3 | C18 | C19 | 150.4° | 90.0° |
| C2 | C3 | C18 | H181 | 84.3° | 150.0° |
| C2 | C3 | C18 | H182 | 25.1° | 29.9° |
| C17 | C2 | C3 | C4 | 153.1° | 180.0° |
| C17 | C2 | C3 | C18 | 30.6° | 0.0° |
| C2 | C17 | H171 | H172 | 125.2° | 120.0° |
| C2 | C17 | H171 | H173 | 125.3° | 120.0° |
| C2 | C17 | H172 | H173 | 113.0° | 120.1° |
| C3 | C4 | C5 | C9 | 179.9° | 179.7° |
| C3 | C4 | C5 | C6 | 179.9° | 179.8° |
| C3 | C4 | C5 | H5 | 0.1° | 0.1° |
| C3 | C4 | C9 | C8 | 179.8° | 180.0° |
| C4 | C3 | C18 | C19 | 25.4° | 90.0° |
| C4 | C3 | C18 | H181 | 99.8° | 30.0° |
| C4 | C3 | C18 | H182 | 150.7° | 150.1° |
| C18 | C3 | C4 | C5 | 4.5° | 0.3° |
| C18 | C3 | C4 | C9 | 175.5° | 180.0° |
| C3 | C18 | C19 | H181 | 125.2° | 120.0° |
| C3 | C18 | C19 | H182 | 125.3° | 120.0° |
| C3 | C18 | H181 | H182 | 117.1° | 120.1° |
| C3 | C18 | C19 | O3 | 122.1° | 0.0° |
| C3 | C18 | C19 | O4 | 49.5° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | C7 | 0.5° | 0.5° |
| C4 | C5 | C6 | O2 | 178.7° | 179.8° |
| C5 | C4 | C9 | C8 | 0.3° | 0.2° |
| C9 | C4 | C5 | C6 | 0.0° | 0.5° |
| C9 | C4 | C5 | H5 | 180.0° | 179.6° |
| C4 | C9 | C8 | C7 | 0.1° | 0.1° |
| C4 | C9 | C8 | H8 | 180.0° | 179.9° |
| C5 | C6 | C7 | O2 | 179.2° | 179.7° |
| C5 | C6 | C7 | C8 | 0.7° | 0.3° |
| C5 | C6 | C7 | H7 | 179.3° | 179.7° |
| C5 | C6 | O2 | C20 | 58.3° | 179.7° |
| H5 | C5 | C6 | C7 | 179.5° | 179.6° |
| H5 | C5 | C6 | O2 | 1.3° | 0.1° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.4° | 0.0° |
| C6 | C7 | C8 | H8 | 179.5° | 180.0° |
| C7 | C6 | O2 | C20 | 120.8° | 0.0° |
| O2 | C6 | C7 | C8 | 178.4° | 180.0° |
| O2 | C6 | C7 | H7 | 1.5° | 0.0° |
| C6 | O2 | C20 | H201 | 179.9° | 180.0° |
| C6 | O2 | C20 | H202 | 54.8° | 60.0° |
| C6 | O2 | C20 | H203 | 54.7° | 60.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| H7 | C7 | C8 | C9 | 179.6° | 180.0° |
| H7 | C7 | C8 | H8 | 0.4° | 0.0° |
| C10 | C11 | C12 | C16 | 175.1° | 179.8° |
| C10 | C11 | C12 | C13 | 174.7° | 180.0° |
| C10 | C11 | C12 | H12 | 5.3° | 0.0° |
| C10 | C11 | C16 | C15 | 174.9° | 179.7° |
| C10 | C11 | C16 | H16 | 5.1° | 0.2° |
| O1 | C10 | C11 | C12 | 61.8° | 5.1° |
| O1 | C10 | C11 | C16 | 113.2° | 175.1° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.1° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C12 | C11 | C16 | C15 | 0.1° | 0.5° |
| C12 | C11 | C16 | H16 | 179.9° | 180.0° |
| C16 | C11 | C12 | C13 | 0.4° | 0.2° |
| C16 | C11 | C12 | H12 | 179.7° | 179.8° |
| C11 | C16 | C15 | C14 | 0.4° | 0.6° |
| C11 | C16 | C15 | H16 | 180.0° | 179.4° |
| C11 | C16 | C15 | H15 | 179.6° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.5° | 0.1° |
| C12 | C13 | C14 | I1 | 179.7° | 180.0° |
| H12 | C12 | C13 | C14 | 180.0° | 179.9° |
| H12 | C12 | C13 | H13 | 0.0° | 0.0° |
| C13 | C14 | C15 | I1 | 179.8° | 180.0° |
| C13 | C14 | C15 | C16 | 0.7° | 0.3° |
| C13 | C14 | C15 | H15 | 179.3° | 180.0° |
| H13 | C13 | C14 | C15 | 179.5° | 180.0° |
| H13 | C13 | C14 | I1 | 0.2° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C14 | C15 | C16 | H16 | 179.5° | 180.0° |
| I1 | C14 | C15 | C16 | 179.5° | 179.7° |
| I1 | C14 | C15 | H15 | 0.5° | 0.0° |
| H15 | C15 | C16 | H16 | 0.4° | 0.3° |
| H171 | C17 | H172 | H173 | 113.1° | 120.0° |
| C19 | C18 | H181 | H182 | 117.1° | 119.9° |
| C18 | C19 | O3 | O4 | 171.2° | 180.0° |
| C18 | C19 | O4 | HO4 | 180.0° | 180.0° |
| H181 | C18 | C19 | O3 | 3.1° | 120.0° |
| H181 | C18 | C19 | O4 | 174.7° | 60.0° |
| H182 | C18 | C19 | O3 | 112.6° | 120.0° |
| H182 | C18 | C19 | O4 | 75.7° | 60.0° |
| O3 | C19 | O4 | HO4 | 8.5° | 0.0° |
| O2 | C20 | H201 | H202 | 125.2° | 120.0° |
| O2 | C20 | H201 | H203 | 125.3° | 120.0° |
| O2 | C20 | H202 | H203 | 114.6° | 120.0° |
| H201 | C20 | H202 | H203 | 114.6° | 120.0° |
