LMC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | sing | 1.39Å | 1.32Å | |
| C18 | O1 | doub | 1.22Å | 1.43Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | doub | 1.38Å | 1.34Å | |
| C16 | C15 | sing | 1.40Å | 1.33Å | |
| C20 | C16 | sing | 1.51Å | 1.49Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | doub | 1.38Å | 1.33Å | |
| C14 | C13 | sing | 1.40Å | 1.32Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | C13 | doub | 1.36Å | 1.48Å | |
| C8 | N9 | sing | 1.36Å | 1.33Å | |
| C7 | C8 | sing | 1.51Å | 1.48Å | |
| C7 | C2 | sing | 1.51Å | 1.48Å | |
| C11 | C7 | sing | 1.53Å | 1.52Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C10 | C7 | sing | 1.53Å | 1.52Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | N9 | sing | 1.39Å | 1.34Å | |
| N9 | C12 | sing | 1.47Å | 1.48Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C18 | O1 | 120.0° | 120.0° |
| C17 | C18 | H18 | 120.0° | 120.0° |
| C18 | C17 | H17 | 119.0° | 120.0° |
| C18 | C17 | C16 | 122.0° | 120.1° |
| O1 | C18 | H18 | 120.0° | 120.0° |
| H17 | C17 | C16 | 119.0° | 120.0° |
| C17 | C16 | C15 | 118.2° | 120.1° |
| C17 | C16 | C20 | 121.4° | 120.0° |
| C15 | C16 | C20 | 120.4° | 119.9° |
| C16 | C15 | H15 | 118.4° | 120.0° |
| C16 | C15 | C14 | 123.1° | 120.1° |
| C16 | C20 | H20 | 109.5° | 109.4° |
| C16 | C20 | H20A | 109.5° | 109.5° |
| C16 | C20 | H21 | 109.5° | 109.5° |
| H20 | C20 | H20A | 109.4° | 109.5° |
| H20 | C20 | H21 | 109.4° | 109.4° |
| H20A | C20 | H21 | 109.5° | 109.5° |
| H15 | C15 | C14 | 118.4° | 120.0° |
| C15 | C14 | C13 | 115.1° | 120.0° |
| C15 | C14 | H14 | 122.4° | 120.0° |
| C13 | C14 | H14 | 122.4° | 120.0° |
| C14 | C13 | H13 | 117.8° | 120.0° |
| C14 | C13 | C8 | 124.3° | 120.0° |
| H13 | C13 | C8 | 117.8° | 120.0° |
| C13 | C8 | N9 | 120.2° | 126.6° |
| C13 | C8 | C7 | 124.7° | 126.6° |
| N9 | C8 | C7 | 115.0° | 106.8° |
| C8 | N9 | C3 | 108.7° | 111.9° |
| C8 | N9 | C12 | 125.9° | 124.0° |
| C8 | C7 | C2 | 95.4° | 104.2° |
| C8 | C7 | C11 | 113.2° | 110.5° |
| C8 | C7 | C10 | 110.9° | 110.4° |
| C2 | C7 | C11 | 112.1° | 110.5° |
| C2 | C7 | C10 | 110.5° | 110.5° |
| C7 | C2 | C3 | 113.1° | 106.6° |
| C7 | C2 | C1 | 127.0° | 132.6° |
| C7 | C11 | H11 | 109.5° | 109.5° |
| C7 | C11 | H11A | 109.4° | 109.5° |
| C7 | C11 | H11B | 109.5° | 109.4° |
| C11 | C7 | C10 | 113.4° | 110.5° |
| H11 | C11 | H11A | 109.5° | 109.5° |
| H11 | C11 | H11B | 109.4° | 109.4° |
| H11A | C11 | H11B | 109.5° | 109.4° |
| C7 | C10 | H10 | 109.5° | 109.5° |
| C7 | C10 | H10A | 109.5° | 109.4° |
| C7 | C10 | H10B | 109.5° | 109.5° |
| H10 | C10 | H10A | 109.4° | 109.5° |
| H10 | C10 | H10B | 109.5° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| C2 | C3 | C4 | 120.4° | 118.9° |
| C2 | C3 | N9 | 107.9° | 110.4° |
| C3 | C2 | C1 | 119.9° | 120.8° |
| C4 | C3 | N9 | 131.7° | 130.6° |
| C3 | C4 | C5 | 119.8° | 120.2° |
| C3 | C4 | H4 | 120.1° | 119.9° |
| C3 | N9 | C12 | 125.5° | 124.1° |
| N9 | C12 | H12 | 109.5° | 109.5° |
| N9 | C12 | H12A | 109.5° | 109.5° |
| N9 | C12 | H12B | 109.5° | 109.5° |
| H12 | C12 | H12A | 109.5° | 109.5° |
| H12 | C12 | H12B | 109.5° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.4° |
| C2 | C1 | C6 | 119.7° | 120.0° |
| C2 | C1 | H1 | 120.1° | 120.0° |
| C6 | C1 | H1 | 120.1° | 120.0° |
| C1 | C6 | C5 | 120.3° | 119.8° |
| C1 | C6 | H6 | 119.8° | 120.1° |
| C5 | C6 | H6 | 119.9° | 120.1° |
| C6 | C5 | C4 | 119.9° | 120.4° |
| C6 | C5 | H5 | 120.1° | 119.8° |
| C4 | C5 | H5 | 120.1° | 119.9° |
| C5 | C4 | H4 | 120.1° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C18 | O1 | H18 | 180.0° | 179.7° |
| C18 | C17 | H17 | C16 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 179.9° | 180.0° |
| C18 | C17 | C16 | C20 | 0.3° | 0.0° |
| O1 | C18 | C17 | H17 | 180.0° | 0.0° |
| O1 | C18 | C17 | C16 | 0.0° | 180.0° |
| H18 | C18 | C17 | H17 | 0.0° | 179.7° |
| H18 | C18 | C17 | C16 | 180.0° | 0.3° |
| H17 | C17 | C16 | C15 | 0.1° | 0.0° |
| H17 | C17 | C16 | C20 | 179.7° | 180.0° |
| C17 | C16 | C15 | C20 | 179.8° | 180.0° |
| C17 | C16 | C20 | H20 | 69.8° | 90.0° |
| C17 | C16 | C20 | H20A | 170.2° | 150.0° |
| C17 | C16 | C15 | H15 | 23.8° | 0.0° |
| C17 | C16 | C15 | C14 | 156.2° | 180.0° |
| C17 | C16 | C20 | H21 | 50.2° | 29.9° |
| C15 | C16 | C20 | H20 | 110.4° | 90.0° |
| C15 | C16 | C20 | H20A | 9.6° | 30.0° |
| C16 | C15 | H15 | C14 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 179.8° | 180.0° |
| C16 | C15 | C14 | H14 | 0.2° | 0.0° |
| C15 | C16 | C20 | H21 | 129.7° | 150.0° |
| C16 | C20 | H20 | H20A | 120.0° | 120.1° |
| C16 | C20 | H20 | H21 | 120.0° | 119.9° |
| C16 | C20 | H20A | H21 | 120.0° | 120.0° |
| C20 | C16 | C15 | H15 | 156.0° | 180.0° |
| C20 | C16 | C15 | C14 | 24.0° | 0.0° |
| H20 | C20 | H20A | H21 | 119.9° | 120.0° |
| H15 | C15 | C14 | C13 | 0.2° | 0.0° |
| H15 | C15 | C14 | H14 | 179.8° | 180.0° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | H13 | 27.0° | 0.1° |
| C15 | C14 | C13 | C8 | 153.0° | 180.0° |
| C14 | C13 | H13 | C8 | 180.0° | 179.9° |
| C14 | C13 | C8 | N9 | 179.9° | 180.0° |
| C14 | C13 | C8 | C7 | 1.3° | 0.3° |
| H14 | C14 | C13 | H13 | 153.0° | 179.9° |
| H14 | C14 | C13 | C8 | 27.0° | 0.0° |
| H13 | C13 | C8 | N9 | 0.1° | 0.0° |
| H13 | C13 | C8 | C7 | 178.7° | 179.8° |
| C13 | C8 | N9 | C7 | 178.9° | 179.8° |
| C13 | C8 | C7 | C2 | 179.7° | 180.0° |
| C13 | C8 | C7 | C11 | 63.4° | 61.3° |
| C13 | C8 | C7 | C10 | 65.4° | 61.3° |
| C13 | C8 | N9 | C3 | 179.6° | 179.8° |
| C13 | C8 | N9 | C12 | 0.6° | 0.0° |
| N9 | C8 | C7 | C2 | 0.8° | 0.2° |
| N9 | C8 | C7 | C11 | 117.7° | 118.9° |
| N9 | C8 | C7 | C10 | 113.5° | 118.5° |
| C8 | N9 | C3 | C2 | 0.1° | 0.4° |
| C8 | N9 | C3 | C4 | 179.8° | 179.9° |
| C8 | N9 | C3 | C12 | 179.9° | 179.9° |
| C8 | N9 | C12 | H12 | 114.0° | 90.0° |
| C8 | N9 | C12 | H12A | 126.0° | 149.9° |
| C8 | N9 | C12 | H12B | 6.1° | 30.0° |
| C8 | C7 | C2 | C11 | 117.8° | 118.7° |
| C8 | C7 | C2 | C10 | 114.7° | 118.6° |
| C8 | C7 | C11 | C10 | 127.5° | 122.5° |
| C8 | C7 | C11 | H11 | 151.4° | 59.9° |
| C8 | C7 | C11 | H11A | 88.7° | 180.0° |
| C8 | C7 | C11 | H11B | 31.4° | 60.0° |
| C8 | C7 | C10 | H10 | 2.0° | 60.0° |
| C8 | C7 | C10 | H10A | 122.0° | 180.0° |
| C8 | C7 | C10 | H10B | 118.0° | 60.0° |
| C8 | C7 | C2 | C3 | 0.8° | 0.0° |
| C7 | C8 | N9 | C3 | 0.6° | 0.4° |
| C7 | C8 | N9 | C12 | 179.5° | 179.8° |
| C8 | C7 | C2 | C1 | 179.7° | 179.9° |
| C2 | C7 | C11 | C10 | 125.9° | 122.6° |
| C2 | C7 | C11 | H11 | 102.1° | 174.7° |
| C2 | C7 | C11 | H11A | 17.9° | 65.2° |
| C2 | C7 | C11 | H11B | 137.9° | 54.8° |
| C2 | C7 | C10 | H10 | 102.4° | 54.8° |
| C2 | C7 | C10 | H10A | 17.5° | 65.2° |
| C2 | C7 | C10 | H10B | 137.5° | 174.8° |
| C7 | C2 | C3 | C1 | 179.5° | 179.9° |
| C7 | C2 | C3 | C4 | 179.6° | 180.0° |
| C7 | C2 | C3 | N9 | 0.5° | 0.2° |
| C7 | C2 | C1 | C6 | 179.6° | 180.0° |
| C7 | C2 | C1 | H1 | 0.5° | 0.1° |
| C7 | C11 | H11 | H11A | 120.0° | 120.1° |
| C7 | C11 | H11 | H11B | 120.0° | 120.0° |
| C7 | C11 | H11A | H11B | 120.0° | 120.0° |
| C11 | C7 | C10 | H10 | 130.7° | 177.4° |
| C11 | C7 | C10 | H10A | 109.3° | 57.4° |
| C11 | C7 | C10 | H10B | 10.7° | 62.6° |
| C11 | C7 | C2 | C3 | 118.5° | 118.7° |
| C11 | C7 | C2 | C1 | 62.0° | 61.4° |
| H11 | C11 | H11A | H11B | 120.0° | 120.0° |
| H11 | C11 | C7 | C10 | 23.9° | 62.6° |
| H11A | C11 | C7 | C10 | 143.8° | 57.5° |
| H11B | C11 | C7 | C10 | 96.1° | 177.4° |
| C7 | C10 | H10 | H10A | 120.0° | 120.0° |
| C7 | C10 | H10 | H10B | 120.0° | 120.0° |
| C7 | C10 | H10A | H10B | 120.0° | 120.0° |
| C10 | C7 | C2 | C3 | 113.9° | 118.6° |
| C10 | C7 | C2 | C1 | 65.5° | 61.3° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
| C2 | C3 | C4 | N9 | 179.9° | 179.7° |
| C2 | C3 | N9 | C12 | 179.9° | 179.7° |
| C3 | C2 | C1 | C6 | 0.1° | 0.0° |
| C3 | C2 | C1 | H1 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 179.9° |
| C4 | C3 | N9 | C12 | 0.1° | 0.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C3 | N9 | C12 | H12 | 65.9° | 89.8° |
| C3 | N9 | C12 | H12A | 54.1° | 30.2° |
| C3 | N9 | C12 | H12B | 174.1° | 150.1° |
| N9 | C3 | C2 | C1 | 180.0° | 179.7° |
| N9 | C3 | C4 | C5 | 179.8° | 179.7° |
| N9 | C3 | C4 | H4 | 0.2° | 0.3° |
| N9 | C12 | H12 | H12A | 120.0° | 120.0° |
| N9 | C12 | H12 | H12B | 120.0° | 120.0° |
| N9 | C12 | H12A | H12B | 120.0° | 120.0° |
| H12 | C12 | H12A | H12B | 120.0° | 120.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| H1 | C1 | C6 | C5 | 180.0° | 180.0° |
| H1 | C1 | C6 | H6 | 0.0° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | H4 | 179.9° | 179.9° |
| H6 | C6 | C5 | C4 | 179.9° | 180.0° |
| H6 | C6 | C5 | H5 | 0.1° | 0.1° |
| H5 | C5 | C4 | H4 | 0.1° | 0.0° |
