XDM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C4 | C3 | sing | 1.51Å | 1.50Å | |
| C6 | C5 | sing | 1.51Å | 1.50Å | |
| C3 | O | doub | 1.21Å | 1.23Å | |
| C3 | C2 | sing | 1.47Å | 1.47Å | |
| C5 | C2 | sing | 1.42Å | 1.44Å | Aromatic |
| C5 | C8 | doub | 1.36Å | 1.40Å | Aromatic |
| C2 | C | doub | 1.39Å | 1.39Å | Aromatic |
| N1 | C10 | sing | 1.46Å | 1.46Å | |
| N1 | C9 | sing | 1.35Å | 1.33Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.47Å | 1.48Å | |
| C8 | N | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | O1 | doub | 1.22Å | 1.23Å | |
| C | N | sing | 1.34Å | 1.37Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.50Å | |
| CL | C15 | sing | 1.74Å | 1.74Å | |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C5 | 112.8° | 109.5° |
| C7 | C6 | H7 | 108.6° | 109.4° |
| C7 | C6 | H8 | 108.6° | 109.5° |
| C6 | C7 | H11 | 109.5° | 109.5° |
| C6 | C7 | H9 | 109.5° | 109.4° |
| C6 | C7 | H10 | 109.5° | 109.5° |
| C4 | C3 | O | 118.8° | 120.0° |
| C4 | C3 | C2 | 121.2° | 120.0° |
| C3 | C4 | H4 | 109.5° | 109.4° |
| C3 | C4 | H6 | 109.5° | 109.5° |
| C3 | C4 | H5 | 109.4° | 109.5° |
| C6 | C5 | C2 | 126.4° | 126.5° |
| C6 | C5 | C8 | 127.6° | 126.5° |
| C5 | C6 | H7 | 108.6° | 109.5° |
| C5 | C6 | H8 | 108.6° | 109.5° |
| O | C3 | C2 | 120.0° | 120.0° |
| C3 | C2 | C5 | 129.3° | 126.5° |
| C3 | C2 | C | 123.0° | 126.5° |
| C2 | C5 | C8 | 105.9° | 107.0° |
| C5 | C2 | C | 107.7° | 107.0° |
| C5 | C8 | C9 | 137.7° | 125.8° |
| C5 | C8 | N | 108.0° | 108.4° |
| C2 | C | N | 107.8° | 108.4° |
| C2 | C | C1 | 131.1° | 125.8° |
| C10 | N1 | C9 | 121.8° | 120.0° |
| N1 | C10 | C11 | 113.1° | 109.5° |
| C10 | N1 | H12 | 119.1° | 120.0° |
| N1 | C10 | H14 | 108.6° | 109.5° |
| N1 | C10 | H13 | 108.6° | 109.5° |
| N1 | C9 | C8 | 118.3° | 120.0° |
| N1 | C9 | O1 | 121.8° | 120.0° |
| C9 | N1 | H12 | 119.1° | 119.9° |
| C10 | C11 | C16 | 120.9° | 120.0° |
| C10 | C11 | C12 | 120.4° | 120.0° |
| C11 | C10 | H14 | 108.6° | 109.4° |
| C11 | C10 | H13 | 108.6° | 109.5° |
| C9 | C8 | N | 114.3° | 125.8° |
| C8 | C9 | O1 | 119.7° | 120.0° |
| C8 | N | C | 110.5° | 109.3° |
| C8 | N | H | 124.7° | 125.3° |
| C11 | C16 | C15 | 119.8° | 120.0° |
| C16 | C11 | C12 | 118.7° | 120.0° |
| C11 | C16 | H18 | 120.1° | 120.0° |
| C16 | C15 | CL | 119.1° | 120.0° |
| C16 | C15 | C14 | 121.7° | 120.0° |
| C15 | C16 | H18 | 120.1° | 120.0° |
| N | C | C1 | 121.0° | 125.8° |
| C | N | H | 124.7° | 125.4° |
| C | C1 | H1 | 109.5° | 109.4° |
| C | C1 | H2 | 109.5° | 109.4° |
| C | C1 | H3 | 109.5° | 109.5° |
| CL | C15 | C14 | 119.2° | 120.0° |
| C11 | C12 | C13 | 120.9° | 120.1° |
| C11 | C12 | H15 | 119.6° | 120.0° |
| C15 | C14 | C13 | 118.6° | 120.0° |
| C15 | C14 | H17 | 120.7° | 120.0° |
| C12 | C13 | C14 | 120.4° | 120.0° |
| C13 | C12 | H15 | 119.6° | 120.0° |
| C12 | C13 | H16 | 119.8° | 120.0° |
| C14 | C13 | H16 | 119.8° | 120.0° |
| C13 | C14 | H17 | 120.7° | 120.0° |
| H4 | C4 | H6 | 109.5° | 109.5° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H6 | C4 | H5 | 109.4° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H14 | C10 | H13 | 109.4° | 109.5° |
| H11 | C7 | H9 | 109.5° | 109.5° |
| H11 | C7 | H10 | 109.4° | 109.5° |
| H9 | C7 | H10 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C5 | H7 | 120.5° | 119.9° |
| C7 | C6 | C5 | H8 | 120.5° | 120.0° |
| C7 | C6 | C5 | C2 | 88.3° | 90.0° |
| C7 | C6 | C5 | C8 | 93.3° | 90.0° |
| C7 | C6 | H7 | H8 | 118.5° | 120.0° |
| C6 | C7 | H11 | H9 | 120.0° | 120.0° |
| C6 | C7 | H11 | H10 | 120.0° | 120.0° |
| C6 | C7 | H9 | H10 | 120.0° | 120.0° |
| C4 | C3 | O | C2 | 179.1° | 180.0° |
| C4 | C3 | C2 | C5 | 27.7° | 91.7° |
| C4 | C3 | C2 | C | 151.8° | 88.6° |
| C3 | C4 | H4 | H6 | 120.0° | 120.0° |
| C3 | C4 | H4 | H5 | 120.0° | 120.0° |
| C3 | C4 | H6 | H5 | 120.0° | 120.0° |
| C6 | C5 | C2 | C3 | 1.1° | 0.2° |
| C6 | C5 | C2 | C8 | 178.6° | 180.0° |
| C6 | C5 | C2 | C | 178.4° | 180.0° |
| C6 | C5 | C8 | C9 | 0.5° | 0.0° |
| C6 | C5 | C8 | N | 177.0° | 180.0° |
| C5 | C6 | H7 | H8 | 118.5° | 120.0° |
| C5 | C6 | C7 | H11 | 180.0° | 180.0° |
| C5 | C6 | C7 | H9 | 60.0° | 60.0° |
| C5 | C6 | C7 | H10 | 60.0° | 60.0° |
| O | C3 | C2 | C5 | 153.3° | 88.4° |
| O | C3 | C2 | C | 27.2° | 91.3° |
| O | C3 | C4 | H4 | 0.0° | 95.0° |
| O | C3 | C4 | H6 | 120.0° | 145.0° |
| O | C3 | C4 | H5 | 120.0° | 25.0° |
| C3 | C2 | C5 | C | 179.5° | 179.8° |
| C3 | C2 | C5 | C8 | 179.7° | 179.7° |
| C3 | C2 | C | N | 178.3° | 179.8° |
| C3 | C2 | C | C1 | 4.6° | 0.0° |
| C2 | C3 | C4 | H4 | 179.0° | 85.0° |
| C2 | C3 | C4 | H6 | 59.0° | 35.0° |
| C2 | C3 | C4 | H5 | 60.9° | 155.0° |
| C2 | C5 | C8 | C9 | 179.1° | 180.0° |
| C2 | C5 | C8 | N | 1.6° | 0.0° |
| C5 | C2 | C | N | 1.3° | 0.0° |
| C5 | C2 | C | C1 | 175.8° | 179.7° |
| C2 | C5 | C6 | H7 | 151.1° | 150.0° |
| C2 | C5 | C6 | H8 | 32.1° | 30.0° |
| C8 | C5 | C2 | C | 0.2° | 0.0° |
| C5 | C8 | C9 | N1 | 9.0° | 180.0° |
| C5 | C8 | C9 | N | 177.4° | 180.0° |
| C5 | C8 | C9 | O1 | 166.0° | 0.0° |
| C5 | C8 | N | C | 2.5° | 0.0° |
| C8 | C5 | C6 | H7 | 27.2° | 30.0° |
| C8 | C5 | C6 | H8 | 146.2° | 150.0° |
| C5 | C8 | N | H | 177.6° | 180.0° |
| C2 | C | N | C8 | 2.3° | 0.0° |
| C2 | C | N | C1 | 177.4° | 179.7° |
| C2 | C | C1 | H1 | 88.1° | 84.9° |
| C2 | C | C1 | H2 | 151.9° | 155.2° |
| C2 | C | C1 | H3 | 31.9° | 35.1° |
| C2 | C | N | H | 177.7° | 180.0° |
| C10 | N1 | C9 | H12 | 180.0° | 179.7° |
| N1 | C10 | C11 | H14 | 120.5° | 120.0° |
| N1 | C10 | C11 | H13 | 120.6° | 120.1° |
| C10 | N1 | C9 | C8 | 173.0° | 180.0° |
| N1 | C10 | C11 | C16 | 37.5° | 90.3° |
| C10 | N1 | C9 | O1 | 12.2° | 0.0° |
| N1 | C10 | C11 | C12 | 141.9° | 89.9° |
| N1 | C10 | H14 | H13 | 118.4° | 120.0° |
| C9 | N1 | C10 | C11 | 64.0° | 180.0° |
| N1 | C9 | C8 | O1 | 174.9° | 180.0° |
| N1 | C9 | C8 | N | 173.6° | 0.0° |
| C9 | N1 | C10 | H14 | 175.5° | 60.0° |
| C9 | N1 | C10 | H13 | 56.6° | 60.0° |
| C10 | C11 | C16 | C12 | 179.4° | 179.8° |
| C10 | C11 | C16 | C15 | 179.4° | 179.7° |
| C10 | C11 | C12 | C13 | 179.0° | 180.0° |
| C11 | C10 | N1 | H12 | 116.0° | 0.3° |
| C11 | C10 | H14 | H13 | 118.4° | 119.9° |
| C10 | C11 | C12 | H15 | 1.0° | 0.0° |
| C10 | C11 | C16 | H18 | 0.6° | 0.0° |
| C9 | C8 | N | C | 179.3° | 180.0° |
| C8 | C9 | N1 | H12 | 7.0° | 0.3° |
| C9 | C8 | N | H | 0.6° | 0.0° |
| N | C8 | C9 | O1 | 11.5° | 180.0° |
| C8 | N | C | H | 180.0° | 180.0° |
| C8 | N | C | C1 | 175.1° | 179.7° |
| C11 | C16 | C15 | H18 | 180.0° | 179.7° |
| C11 | C16 | C15 | CL | 178.9° | 179.7° |
| C11 | C16 | C15 | C14 | 0.5° | 0.5° |
| C16 | C11 | C12 | C13 | 0.4° | 0.2° |
| C16 | C11 | C10 | H14 | 83.0° | 149.7° |
| C16 | C11 | C10 | H13 | 158.1° | 29.8° |
| C16 | C11 | C12 | H15 | 179.6° | 179.7° |
| C16 | C15 | CL | C14 | 179.3° | 179.8° |
| C15 | C16 | C11 | C12 | 0.0° | 0.5° |
| C16 | C15 | C14 | C13 | 0.5° | 0.2° |
| C16 | C15 | C14 | H17 | 179.5° | 179.7° |
| O1 | C9 | N1 | H12 | 167.8° | 179.7° |
| N | C | C1 | H1 | 88.7° | 95.4° |
| N | C | C1 | H2 | 31.3° | 24.5° |
| N | C | C1 | H3 | 151.3° | 144.6° |
| C | C1 | H1 | H2 | 120.0° | 119.9° |
| C | C1 | H1 | H3 | 120.0° | 120.0° |
| C | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C | N | H | 4.9° | 0.3° |
| CL | C15 | C14 | C13 | 178.8° | 180.0° |
| CL | C15 | C14 | H17 | 1.2° | 0.1° |
| CL | C15 | C16 | H18 | 1.1° | 0.1° |
| C11 | C12 | C13 | H15 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.4° | 0.1° |
| C12 | C11 | C10 | H14 | 97.6° | 30.1° |
| C12 | C11 | C10 | H13 | 21.3° | 150.0° |
| C11 | C12 | C13 | H16 | 179.6° | 179.9° |
| C12 | C11 | C16 | H18 | 179.9° | 179.7° |
| C15 | C14 | C13 | C12 | 0.1° | 0.1° |
| C15 | C14 | C13 | H17 | 180.0° | 179.9° |
| C15 | C14 | C13 | H16 | 179.9° | 179.9° |
| C14 | C15 | C16 | H18 | 179.6° | 179.8° |
| C12 | C13 | C14 | H16 | 180.0° | 179.8° |
| C12 | C13 | C14 | H17 | 179.9° | 180.0° |
| C14 | C13 | C12 | H15 | 179.6° | 180.0° |
| H12 | N1 | C10 | H14 | 4.5° | 120.3° |
| H12 | N1 | C10 | H13 | 123.4° | 119.7° |
| H4 | C4 | H6 | H5 | 120.0° | 120.1° |
| H7 | C6 | C7 | H11 | 59.5° | 60.1° |
| H7 | C6 | C7 | H9 | 60.5° | 180.0° |
| H7 | C6 | C7 | H10 | 179.5° | 60.0° |
| H8 | C6 | C7 | H11 | 59.5° | 60.0° |
| H8 | C6 | C7 | H9 | 179.5° | 60.0° |
| H8 | C6 | C7 | H10 | 60.5° | 180.0° |
| H15 | C12 | C13 | H16 | 0.4° | 0.1° |
| H16 | C13 | C14 | H17 | 0.1° | 0.1° |
| H11 | C7 | H9 | H10 | 119.9° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
