XMS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| H1 | C1 | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | N2 | sing | 1.46Å | 1.46Å | |
| N2 | C10 | sing | 1.38Å | 1.36Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.36Å | Aromatic |
| N3 | N4 | doub | 1.29Å | 1.32Å | Aromatic |
| C5 | N4 | sing | 1.35Å | 1.36Å | Aromatic |
| C10 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.36Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C11 | sing | 1.51Å | 1.53Å | |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| H8 | C8 | sing | 1.08Å | 1.08Å | |
| H9 | C9 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| H11 | C11 | sing | 1.09Å | 1.10Å | |
| C11 | C16 | sing | 1.51Å | 1.52Å | |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| O14 | C13 | doub | 1.21Å | 1.25Å | |
| O15 | C13 | sing | 1.34Å | 1.25Å | |
| O15 | HO15 | sing | 0.97Å | 0.95Å | |
| C16 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| H17 | C17 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C21 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | CL20 | sing | 1.74Å | 1.74Å | |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| H22 | C22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| H1 | C1 | H1B | 109.4° | 109.5° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | N2 | 109.5° | 109.5° |
| H1B | C1 | H1A | 109.5° | 109.4° |
| H1B | C1 | N2 | 109.5° | 109.5° |
| H1A | C1 | N2 | 109.4° | 109.5° |
| C1 | N2 | C10 | 129.6° | 126.8° |
| C1 | N2 | N3 | 120.3° | 126.8° |
| C10 | N2 | N3 | 110.1° | 106.5° |
| N2 | C10 | C5 | 105.5° | 106.1° |
| N2 | C10 | C9 | 134.5° | 133.9° |
| N2 | N3 | N4 | 107.3° | 109.4° |
| N3 | N4 | C5 | 109.7° | 110.3° |
| N4 | C5 | C10 | 107.4° | 107.6° |
| N4 | C5 | C6 | 132.8° | 133.1° |
| C10 | C5 | C6 | 119.8° | 119.3° |
| C5 | C10 | C9 | 120.1° | 119.9° |
| C5 | C6 | C7 | 120.4° | 119.9° |
| C5 | C6 | H6 | 119.8° | 120.0° |
| C7 | C6 | H6 | 119.8° | 120.0° |
| C6 | C7 | C8 | 118.7° | 120.7° |
| C6 | C7 | C11 | 118.2° | 119.6° |
| C8 | C7 | C11 | 123.0° | 119.6° |
| C7 | C8 | C9 | 121.2° | 120.5° |
| C7 | C8 | H8 | 119.4° | 119.8° |
| C7 | C11 | C12 | 114.8° | 109.5° |
| C7 | C11 | H11 | 106.2° | 109.5° |
| C7 | C11 | C16 | 110.8° | 109.5° |
| C9 | C8 | H8 | 119.4° | 119.8° |
| C8 | C9 | H9 | 120.1° | 120.2° |
| C8 | C9 | C10 | 119.8° | 119.7° |
| H9 | C9 | C10 | 120.1° | 120.2° |
| C12 | C11 | H11 | 106.2° | 109.5° |
| C12 | C11 | C16 | 111.9° | 109.5° |
| C11 | C12 | C13 | 113.0° | 109.5° |
| C11 | C12 | H12 | 108.6° | 109.5° |
| C11 | C12 | H12A | 108.6° | 109.5° |
| H11 | C11 | C16 | 106.3° | 109.4° |
| C11 | C16 | C22 | 122.3° | 120.0° |
| C11 | C16 | C17 | 119.0° | 120.0° |
| C13 | C12 | H12 | 108.6° | 109.5° |
| C13 | C12 | H12A | 108.6° | 109.4° |
| C12 | C13 | O14 | 117.5° | 120.0° |
| C12 | C13 | O15 | 118.1° | 120.0° |
| H12 | C12 | H12A | 109.5° | 109.5° |
| O14 | C13 | O15 | 124.4° | 120.0° |
| C13 | O15 | HO15 | 109.5° | 117.0° |
| C22 | C16 | C17 | 118.7° | 120.1° |
| C16 | C22 | C21 | 120.6° | 120.0° |
| C16 | C22 | H22 | 119.7° | 120.0° |
| C16 | C17 | H17 | 119.6° | 120.0° |
| C16 | C17 | C18 | 120.7° | 120.0° |
| H17 | C17 | C18 | 119.7° | 120.0° |
| C17 | C18 | H18 | 120.2° | 120.0° |
| C17 | C18 | C19 | 119.7° | 120.0° |
| H18 | C18 | C19 | 120.2° | 120.0° |
| C18 | C19 | C21 | 120.9° | 120.0° |
| C18 | C19 | CL20 | 119.5° | 120.0° |
| C21 | C19 | CL20 | 119.6° | 120.0° |
| C19 | C21 | C22 | 119.5° | 120.0° |
| C19 | C21 | H21 | 120.3° | 120.0° |
| C22 | C21 | H21 | 120.2° | 120.0° |
| C21 | C22 | H22 | 119.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| H1 | C1 | H1B | H1A | 120.0° | 120.0° |
| H1 | C1 | H1B | N2 | 120.1° | 120.1° |
| H1 | C1 | H1A | N2 | 120.0° | 120.1° |
| H1 | C1 | N2 | C10 | 180.0° | 150.0° |
| H1 | C1 | N2 | N3 | 0.0° | 30.3° |
| H1B | C1 | H1A | N2 | 120.0° | 119.9° |
| H1B | C1 | N2 | C10 | 60.0° | 90.0° |
| H1B | C1 | N2 | N3 | 120.0° | 89.7° |
| H1A | C1 | N2 | C10 | 60.0° | 30.0° |
| H1A | C1 | N2 | N3 | 120.0° | 150.4° |
| C1 | N2 | C10 | N3 | 180.0° | 179.7° |
| C1 | N2 | N3 | N4 | 180.0° | 180.0° |
| C1 | N2 | C10 | C5 | 180.0° | 179.9° |
| C1 | N2 | C10 | C9 | 0.0° | 0.8° |
| C10 | N2 | N3 | N4 | 0.0° | 0.2° |
| N2 | C10 | C5 | N4 | 0.0° | 0.5° |
| N2 | C10 | C5 | C9 | 180.0° | 179.2° |
| N2 | C10 | C5 | C6 | 180.0° | 179.8° |
| N2 | C10 | C9 | C8 | 180.0° | 179.6° |
| N2 | C10 | C9 | H9 | 0.1° | 0.7° |
| N2 | N3 | N4 | C5 | 0.0° | 0.1° |
| N3 | N2 | C10 | C5 | 0.0° | 0.4° |
| N3 | N2 | C10 | C9 | 180.0° | 179.5° |
| N3 | N4 | C5 | C10 | 0.0° | 0.3° |
| N3 | N4 | C5 | C6 | 180.0° | 180.0° |
| N4 | C5 | C10 | C6 | 180.0° | 179.7° |
| N4 | C5 | C6 | C7 | 179.9° | 179.9° |
| N4 | C5 | C6 | H6 | 0.0° | 0.1° |
| N4 | C5 | C10 | C9 | 180.0° | 179.7° |
| C10 | C5 | C6 | C7 | 0.0° | 0.3° |
| C10 | C5 | C6 | H6 | 180.0° | 179.7° |
| C5 | C10 | C9 | C8 | 0.0° | 0.7° |
| C5 | C10 | C9 | H9 | 179.9° | 179.7° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C5 | C6 | C7 | C11 | 180.0° | 180.0° |
| C6 | C5 | C10 | C9 | 0.0° | 0.6° |
| C6 | C7 | C8 | C11 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C11 | C12 | 163.1° | 128.1° |
| C6 | C7 | C11 | H11 | 46.2° | 8.1° |
| C6 | C7 | C11 | C16 | 68.8° | 111.9° |
| H6 | C6 | C7 | C8 | 180.0° | 180.0° |
| H6 | C6 | C7 | C11 | 0.0° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | H9 | 179.9° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.4° |
| C8 | C7 | C11 | C12 | 16.9° | 51.9° |
| C8 | C7 | C11 | H11 | 133.8° | 171.9° |
| C8 | C7 | C11 | C16 | 111.2° | 68.2° |
| C11 | C7 | C8 | C9 | 180.0° | 180.0° |
| C11 | C7 | C8 | H8 | 0.0° | 0.1° |
| C7 | C11 | C12 | H11 | 117.0° | 120.0° |
| C7 | C11 | C12 | C16 | 127.5° | 120.0° |
| C7 | C11 | H11 | C16 | 118.1° | 120.0° |
| C7 | C11 | C12 | C13 | 63.0° | 175.0° |
| C7 | C11 | C12 | H12 | 57.5° | 55.0° |
| C7 | C11 | C12 | H12A | 176.5° | 65.0° |
| C7 | C11 | C16 | C22 | 33.2° | 111.8° |
| C7 | C11 | C16 | C17 | 146.8° | 67.9° |
| C8 | C9 | H9 | C10 | 180.0° | 179.7° |
| H8 | C8 | C9 | H9 | 0.1° | 0.1° |
| H8 | C8 | C9 | C10 | 180.0° | 179.7° |
| C12 | C11 | H11 | C16 | 119.3° | 120.0° |
| C11 | C12 | C13 | H12 | 120.5° | 120.0° |
| C11 | C12 | C13 | H12A | 120.5° | 120.0° |
| C11 | C12 | H12 | H12A | 118.4° | 120.0° |
| C11 | C12 | C13 | O14 | 121.2° | 0.1° |
| C11 | C12 | C13 | O15 | 58.6° | 180.0° |
| C12 | C11 | C16 | C22 | 96.4° | 128.1° |
| C12 | C11 | C16 | C17 | 83.7° | 52.2° |
| H11 | C11 | C12 | C13 | 54.0° | 55.0° |
| H11 | C11 | C12 | H12 | 174.4° | 65.0° |
| H11 | C11 | C12 | H12A | 66.5° | 175.0° |
| H11 | C11 | C16 | C22 | 148.1° | 8.1° |
| H11 | C11 | C16 | C17 | 31.8° | 172.2° |
| C16 | C11 | C12 | C13 | 169.5° | 64.9° |
| C16 | C11 | C12 | H12 | 70.0° | 175.0° |
| C16 | C11 | C12 | H12A | 49.0° | 55.0° |
| C11 | C16 | C22 | C17 | 179.9° | 179.7° |
| C11 | C16 | C17 | H17 | 0.0° | 0.1° |
| C11 | C16 | C17 | C18 | 180.0° | 180.0° |
| C11 | C16 | C22 | C21 | 180.0° | 179.7° |
| C11 | C16 | C22 | H22 | 0.0° | 0.0° |
| C13 | C12 | H12 | H12A | 118.4° | 120.0° |
| C12 | C13 | O14 | O15 | 179.9° | 179.9° |
| C12 | C13 | O15 | HO15 | 179.8° | 179.9° |
| H12 | C12 | C13 | O14 | 0.7° | 119.9° |
| H12 | C12 | C13 | O15 | 179.1° | 59.9° |
| H12A | C12 | C13 | O14 | 118.3° | 120.1° |
| H12A | C12 | C13 | O15 | 61.9° | 60.1° |
| O14 | C13 | O15 | HO15 | 0.0° | 0.1° |
| C22 | C16 | C17 | H17 | 180.0° | 179.8° |
| C22 | C16 | C17 | C18 | 0.1° | 0.3° |
| C16 | C22 | C21 | C19 | 0.0° | 0.6° |
| C16 | C22 | C21 | H22 | 180.0° | 179.7° |
| C16 | C22 | C21 | H21 | 179.9° | 179.7° |
| C16 | C17 | H17 | C18 | 180.0° | 179.9° |
| C16 | C17 | C18 | H18 | 179.9° | 179.9° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C17 | C16 | C22 | C21 | 0.0° | 0.6° |
| C17 | C16 | C22 | H22 | 179.9° | 179.7° |
| H17 | C17 | C18 | H18 | 0.1° | 0.0° |
| H17 | C17 | C18 | C19 | 180.0° | 180.0° |
| C17 | C18 | H18 | C19 | 180.0° | 180.0° |
| C17 | C18 | C19 | C21 | 0.0° | 0.1° |
| C17 | C18 | C19 | CL20 | 180.0° | 180.0° |
| H18 | C18 | C19 | C21 | 179.9° | 179.9° |
| H18 | C18 | C19 | CL20 | 0.0° | 0.0° |
| C18 | C19 | C21 | CL20 | 180.0° | 180.0° |
| C18 | C19 | C21 | C22 | 0.0° | 0.3° |
| C18 | C19 | C21 | H21 | 179.9° | 180.0° |
| C19 | C21 | C22 | H21 | 180.0° | 179.7° |
| C19 | C21 | C22 | H22 | 180.0° | 179.7° |
| CL20 | C19 | C21 | C22 | 180.0° | 179.7° |
| CL20 | C19 | C21 | H21 | 0.0° | 0.0° |
| H21 | C21 | C22 | H22 | 0.1° | 0.0° |
