LCM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.46Å | Aromatic |
| C2 | O26 | sing | 1.36Å | 1.33Å | |
| C3 | C4 | doub | 1.40Å | 1.47Å | Aromatic |
| C3 | O25 | sing | 1.36Å | 1.36Å | |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.49Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | N8 | sing | 1.35Å | 1.34Å | |
| C7 | O9 | doub | 1.22Å | 1.22Å | |
| N8 | C10 | sing | 1.47Å | 1.44Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | N14 | sing | 1.47Å | 1.43Å | |
| N14 | C15 | sing | 1.35Å | 1.33Å | |
| C15 | C16 | sing | 1.48Å | 1.50Å | |
| C15 | O17 | doub | 1.22Å | 1.20Å | |
| C16 | C18 | doub | 1.40Å | 1.47Å | Aromatic |
| C16 | C22 | sing | 1.40Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.46Å | Aromatic |
| C18 | O23 | sing | 1.36Å | 1.40Å | |
| C19 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | O24 | sing | 1.36Å | 1.32Å | |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| N14 | HN14 | sing | 0.97Å | 1.00Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| O23 | HO23 | sing | 0.97Å | 0.95Å | |
| O24 | HO24 | sing | 0.97Å | 0.95Å | |
| O25 | HO25 | sing | 0.97Å | 0.95Å | |
| O26 | HO26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.2° | 120.3° |
| C1 | C2 | C3 | 121.3° | 120.1° |
| C1 | C2 | O26 | 121.6° | 120.0° |
| C2 | C1 | H1 | 120.4° | 119.8° |
| C1 | C6 | C5 | 122.2° | 120.4° |
| C6 | C1 | H1 | 120.4° | 119.9° |
| C1 | C6 | H6 | 118.9° | 119.8° |
| C3 | C2 | O26 | 117.2° | 120.0° |
| C2 | C3 | C4 | 116.9° | 119.6° |
| C2 | C3 | O25 | 120.8° | 120.3° |
| C2 | O26 | HO26 | 109.5° | 114.0° |
| C4 | C3 | O25 | 122.4° | 120.1° |
| C3 | C4 | C5 | 119.1° | 119.6° |
| C3 | C4 | C7 | 119.8° | 120.2° |
| C3 | O25 | HO25 | 109.5° | 114.0° |
| C5 | C4 | C7 | 120.8° | 120.2° |
| C4 | C5 | C6 | 121.3° | 120.0° |
| C4 | C5 | H5 | 119.4° | 120.0° |
| C4 | C7 | N8 | 112.4° | 120.0° |
| C4 | C7 | O9 | 119.7° | 119.9° |
| C6 | C5 | H5 | 119.4° | 120.0° |
| C5 | C6 | H6 | 118.9° | 119.9° |
| N8 | C7 | O9 | 125.6° | 120.0° |
| C7 | N8 | C10 | 126.6° | 120.0° |
| C7 | N8 | HN8 | 116.7° | 120.0° |
| N8 | C10 | C11 | 102.5° | 109.4° |
| C10 | N8 | HN8 | 116.7° | 120.0° |
| N8 | C10 | H10 | 111.2° | 109.5° |
| N8 | C10 | H10A | 111.2° | 109.5° |
| C10 | C11 | C12 | 113.9° | 109.5° |
| C11 | C10 | H10 | 111.2° | 109.5° |
| C11 | C10 | H10A | 111.2° | 109.5° |
| C10 | C11 | H11 | 108.4° | 109.5° |
| C10 | C11 | H11A | 108.4° | 109.5° |
| C11 | C12 | C13 | 112.3° | 109.5° |
| C12 | C11 | H11 | 108.4° | 109.5° |
| C12 | C11 | H11A | 108.3° | 109.5° |
| C11 | C12 | H12 | 108.7° | 109.5° |
| C11 | C12 | H12A | 108.8° | 109.5° |
| C12 | C13 | N14 | 112.5° | 109.4° |
| C13 | C12 | H12 | 108.8° | 109.5° |
| C13 | C12 | H12A | 108.8° | 109.5° |
| C12 | C13 | H13 | 108.7° | 109.5° |
| C12 | C13 | H13A | 108.7° | 109.5° |
| C13 | N14 | C15 | 122.7° | 120.0° |
| N14 | C13 | H13 | 108.7° | 109.5° |
| N14 | C13 | H13A | 108.7° | 109.5° |
| C13 | N14 | HN14 | 118.6° | 120.0° |
| N14 | C15 | C16 | 119.0° | 120.0° |
| N14 | C15 | O17 | 119.8° | 120.0° |
| C15 | N14 | HN14 | 118.7° | 120.0° |
| C16 | C15 | O17 | 121.1° | 119.9° |
| C15 | C16 | C18 | 122.0° | 120.2° |
| C15 | C16 | C22 | 120.2° | 120.1° |
| C18 | C16 | C22 | 117.8° | 119.6° |
| C16 | C18 | C19 | 115.6° | 119.7° |
| C16 | C18 | O23 | 127.4° | 120.1° |
| C16 | C22 | C21 | 123.5° | 120.0° |
| C16 | C22 | H22 | 118.2° | 120.0° |
| C19 | C18 | O23 | 117.0° | 120.2° |
| C18 | C19 | C20 | 123.7° | 120.0° |
| C18 | C19 | O24 | 114.0° | 120.0° |
| C18 | O23 | HO23 | 109.5° | 114.0° |
| C20 | C19 | O24 | 122.3° | 120.0° |
| C19 | C20 | C21 | 119.0° | 120.3° |
| C19 | C20 | H20 | 120.5° | 119.8° |
| C19 | O24 | HO24 | 109.5° | 114.0° |
| C20 | C21 | C22 | 120.4° | 120.4° |
| C21 | C20 | H20 | 120.5° | 119.9° |
| C20 | C21 | H21 | 119.8° | 119.8° |
| C22 | C21 | H21 | 119.8° | 119.9° |
| C21 | C22 | H22 | 118.3° | 120.0° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| H11 | C11 | H11A | 109.5° | 109.5° |
| H12 | C12 | H12A | 109.5° | 109.4° |
| H13 | C13 | H13A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | O26 | 178.4° | 180.0° |
| C1 | C2 | C3 | C4 | 0.8° | 0.1° |
| C1 | C2 | C3 | O25 | 178.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.7° | 0.0° |
| C2 | C1 | C6 | H6 | 179.4° | 180.0° |
| C1 | C2 | O26 | HO26 | 180.0° | 90.0° |
| C6 | C1 | C2 | C3 | 0.7° | 0.1° |
| C6 | C1 | C2 | O26 | 179.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.6° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.4° | 180.0° |
| C2 | C3 | C4 | O25 | 179.6° | 179.9° |
| C2 | C3 | C4 | C5 | 0.7° | 0.1° |
| C2 | C3 | C4 | C7 | 174.6° | 180.0° |
| C3 | C2 | C1 | H1 | 179.3° | 179.7° |
| C2 | C3 | O25 | HO25 | 180.0° | 90.0° |
| C3 | C2 | O26 | HO26 | 1.6° | 89.9° |
| O26 | C2 | C3 | C4 | 179.1° | 180.0° |
| O26 | C2 | C3 | O25 | 0.5° | 0.1° |
| O26 | C2 | C1 | H1 | 1.0° | 0.2° |
| C3 | C4 | C5 | C7 | 173.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.0° |
| C3 | C4 | C7 | N8 | 19.9° | 180.0° |
| C3 | C4 | C7 | O9 | 176.2° | 0.0° |
| C3 | C4 | C5 | H5 | 179.3° | 180.0° |
| C4 | C3 | O25 | HO25 | 0.4° | 90.1° |
| O25 | C3 | C4 | C5 | 178.9° | 180.0° |
| O25 | C3 | C4 | C7 | 5.0° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C5 | C4 | C7 | N8 | 153.8° | 0.0° |
| C5 | C4 | C7 | O9 | 10.1° | 180.0° |
| C4 | C5 | C6 | H6 | 179.4° | 180.0° |
| C7 | C4 | C5 | C6 | 174.4° | 180.0° |
| C4 | C7 | N8 | O9 | 162.8° | 180.0° |
| C4 | C7 | N8 | C10 | 142.7° | 180.0° |
| C7 | C4 | C5 | H5 | 5.6° | 0.0° |
| C4 | C7 | N8 | HN8 | 37.3° | 0.1° |
| C5 | C6 | C1 | H1 | 179.3° | 179.7° |
| C7 | N8 | C10 | HN8 | 180.0° | 179.9° |
| C7 | N8 | C10 | C11 | 81.4° | 180.0° |
| C7 | N8 | C10 | H10 | 159.7° | 60.0° |
| C7 | N8 | C10 | H10A | 37.5° | 60.0° |
| O9 | C7 | N8 | C10 | 20.1° | 0.0° |
| O9 | C7 | N8 | HN8 | 160.0° | 179.9° |
| N8 | C10 | C11 | H10 | 118.9° | 120.0° |
| N8 | C10 | C11 | H10A | 118.9° | 120.0° |
| N8 | C10 | C11 | C12 | 136.3° | 180.0° |
| N8 | C10 | H10 | H10A | 123.2° | 120.0° |
| N8 | C10 | C11 | H11 | 103.0° | 60.0° |
| N8 | C10 | C11 | H11A | 15.7° | 60.0° |
| C10 | C11 | C12 | H11 | 120.7° | 120.0° |
| C10 | C11 | C12 | H11A | 120.7° | 120.0° |
| C10 | C11 | C12 | C13 | 148.0° | 180.0° |
| C11 | C10 | N8 | HN8 | 98.6° | 0.1° |
| C11 | C10 | H10 | H10A | 123.3° | 120.0° |
| C10 | C11 | H11 | H11A | 118.0° | 120.0° |
| C10 | C11 | C12 | H12 | 27.5° | 60.0° |
| C10 | C11 | C12 | H12A | 91.6° | 60.0° |
| C11 | C12 | C13 | H12 | 120.4° | 120.0° |
| C11 | C12 | C13 | H12A | 120.4° | 120.0° |
| C11 | C12 | C13 | N14 | 71.9° | 180.0° |
| C12 | C11 | C10 | H10 | 17.4° | 60.0° |
| C12 | C11 | C10 | H10A | 104.8° | 60.0° |
| C12 | C11 | H11 | H11A | 118.0° | 120.0° |
| C11 | C12 | H12 | H12A | 118.7° | 120.0° |
| C11 | C12 | C13 | H13 | 167.7° | 60.0° |
| C11 | C12 | C13 | H13A | 48.6° | 60.0° |
| C12 | C13 | N14 | H13 | 120.5° | 120.0° |
| C12 | C13 | N14 | H13A | 120.5° | 120.0° |
| C12 | C13 | N14 | C15 | 151.2° | 180.0° |
| C13 | C12 | C11 | H11 | 91.4° | 60.0° |
| C13 | C12 | C11 | H11A | 27.3° | 60.0° |
| C13 | C12 | H12 | H12A | 118.7° | 120.0° |
| C12 | C13 | H13 | H13A | 118.6° | 120.0° |
| C12 | C13 | N14 | HN14 | 28.8° | 0.0° |
| C13 | N14 | C15 | HN14 | 180.0° | 179.9° |
| C13 | N14 | C15 | C16 | 177.0° | 180.0° |
| C13 | N14 | C15 | O17 | 4.6° | 0.1° |
| N14 | C13 | C12 | H12 | 48.5° | 60.0° |
| N14 | C13 | C12 | H12A | 167.7° | 60.0° |
| N14 | C13 | H13 | H13A | 118.6° | 120.0° |
| N14 | C15 | C16 | O17 | 178.3° | 179.9° |
| N14 | C15 | C16 | C18 | 1.7° | 179.9° |
| N14 | C15 | C16 | C22 | 176.8° | 0.3° |
| C15 | N14 | C13 | H13 | 30.7° | 60.0° |
| C15 | N14 | C13 | H13A | 88.4° | 60.1° |
| C15 | C16 | C18 | C22 | 178.6° | 179.7° |
| C15 | C16 | C18 | C19 | 179.9° | 180.0° |
| C15 | C16 | C18 | O23 | 2.6° | 0.1° |
| C15 | C16 | C22 | C21 | 178.4° | 179.7° |
| C16 | C15 | N14 | HN14 | 3.0° | 0.1° |
| C15 | C16 | C22 | H22 | 1.6° | 0.1° |
| O17 | C15 | C16 | C18 | 176.6° | 0.0° |
| O17 | C15 | C16 | C22 | 4.8° | 179.7° |
| O17 | C15 | N14 | HN14 | 175.4° | 180.0° |
| C16 | C18 | C19 | O23 | 177.6° | 179.9° |
| C16 | C18 | C19 | C20 | 2.3° | 0.1° |
| C16 | C18 | C19 | O24 | 176.6° | 180.0° |
| C18 | C16 | C22 | C21 | 0.2° | 0.6° |
| C18 | C16 | C22 | H22 | 179.8° | 179.8° |
| C16 | C18 | O23 | HO23 | 180.0° | 90.0° |
| C22 | C16 | C18 | C19 | 1.6° | 0.3° |
| C22 | C16 | C18 | O23 | 178.9° | 179.7° |
| C16 | C22 | C21 | C20 | 1.5° | 0.6° |
| C16 | C22 | C21 | H22 | 180.0° | 179.6° |
| C16 | C22 | C21 | H21 | 178.5° | 179.7° |
| C18 | C19 | C20 | O24 | 178.8° | 180.0° |
| C18 | C19 | C20 | C21 | 1.1° | 0.1° |
| C18 | C19 | C20 | H20 | 178.8° | 180.0° |
| C19 | C18 | O23 | HO23 | 2.7° | 90.0° |
| C18 | C19 | O24 | HO24 | 180.0° | 89.9° |
| O23 | C18 | C19 | C20 | 179.9° | 180.0° |
| O23 | C18 | C19 | O24 | 1.0° | 0.1° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.8° | 0.3° |
| C19 | C20 | C21 | H21 | 179.2° | 180.0° |
| C20 | C19 | O24 | HO24 | 1.1° | 90.0° |
| O24 | C19 | C20 | C21 | 177.6° | 180.0° |
| O24 | C19 | C20 | H20 | 2.4° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.7° |
| C20 | C21 | C22 | H22 | 178.6° | 179.8° |
| C22 | C21 | C20 | H20 | 179.2° | 179.7° |
| H1 | C1 | C6 | H6 | 0.6° | 0.2° |
| H5 | C5 | C6 | H6 | 0.6° | 0.0° |
| HN8 | N8 | C10 | H10 | 20.3° | 120.1° |
| HN8 | N8 | C10 | H10A | 142.5° | 119.9° |
| H10 | C10 | C11 | H11 | 138.1° | 180.0° |
| H10 | C10 | C11 | H11A | 103.2° | 60.0° |
| H10A | C10 | C11 | H11 | 15.9° | 59.9° |
| H10A | C10 | C11 | H11A | 134.5° | 180.0° |
| H11 | C11 | C12 | H12 | 148.2° | 180.0° |
| H11 | C11 | C12 | H12A | 29.1° | 60.0° |
| H11A | C11 | C12 | H12 | 93.1° | 60.1° |
| H11A | C11 | C12 | H12A | 147.7° | 180.0° |
| H12 | C12 | C13 | H13 | 71.9° | 180.0° |
| H12 | C12 | C13 | H13A | 169.0° | 60.0° |
| H12A | C12 | C13 | H13 | 47.2° | 60.0° |
| H12A | C12 | C13 | H13A | 71.9° | 180.0° |
| H13 | C13 | N14 | HN14 | 149.3° | 120.0° |
| H13A | C13 | N14 | HN14 | 91.6° | 120.0° |
| H20 | C20 | C21 | H21 | 0.8° | 0.1° |
| H21 | C21 | C22 | H22 | 1.4° | 0.1° |
