222
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | sing | 1.48Å | 1.49Å | Aromatic |
| C13 | O18 | doub | 1.23Å | 1.21Å | |
| C13 | N11 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.45Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.44Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.08Å | |
| C2 | N11 | sing | 1.44Å | 1.37Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.45Å | Aromatic |
| C3 | CL1 | sing | 1.73Å | 1.74Å | |
| C3 | C4 | sing | 1.40Å | 1.43Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.44Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.08Å | |
| C5 | C6 | sing | 1.40Å | 1.45Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| C14 | C15 | doub | 1.33Å | 1.36Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N11 | N17 | sing | 1.37Å | 1.32Å | Aromatic |
| C15 | C16 | sing | 1.48Å | 1.54Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | N21 | sing | 1.38Å | 1.46Å | |
| C16 | N17 | doub | 1.30Å | 1.41Å | Aromatic |
| N21 | C23 | sing | 1.44Å | 1.44Å | |
| N21 | C22 | sing | 1.44Å | 1.46Å | |
| C22 | C24 | sing | 1.53Å | 1.51Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C23 | C33 | sing | 1.38Å | 1.47Å | Aromatic |
| C23 | C37 | doub | 1.38Å | 1.48Å | Aromatic |
| C33 | C34 | doub | 1.40Å | 1.44Å | Aromatic |
| C33 | H33 | sing | 1.09Å | 1.08Å | |
| C34 | C35 | sing | 1.39Å | 1.43Å | Aromatic |
| C34 | H34 | sing | 1.09Å | 1.08Å | |
| C35 | F42 | sing | 1.34Å | 1.32Å | |
| C35 | C36 | doub | 1.39Å | 1.44Å | Aromatic |
| C36 | C37 | sing | 1.40Å | 1.44Å | Aromatic |
| C36 | H36 | sing | 1.09Å | 1.08Å | |
| C37 | CL2 | sing | 1.73Å | 1.71Å | |
| C24 | C27 | sing | 1.53Å | 1.52Å | |
| C24 | H241 | sing | 1.10Å | 1.10Å | |
| C24 | H242 | sing | 1.10Å | 1.10Å | |
| C27 | N30 | sing | 1.45Å | 1.48Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| N30 | C43 | sing | 1.38Å | 1.38Å | |
| N30 | C46 | sing | 1.38Å | 1.37Å | |
| C43 | O55 | doub | 1.22Å | 1.23Å | |
| C43 | C44 | sing | 1.46Å | 1.46Å | |
| C44 | C47 | sing | 1.38Å | 1.42Å | Aromatic |
| C44 | C45 | doub | 1.39Å | 1.39Å | Aromatic |
| C45 | C50 | sing | 1.38Å | 1.41Å | Aromatic |
| C45 | C46 | sing | 1.46Å | 1.45Å | |
| C46 | O56 | doub | 1.22Å | 1.23Å | |
| C47 | C48 | doub | 1.40Å | 1.42Å | Aromatic |
| C47 | H47 | sing | 1.08Å | 1.08Å | |
| C48 | C49 | sing | 1.41Å | 1.44Å | Aromatic |
| C48 | H48 | sing | 1.09Å | 1.08Å | |
| C49 | C50 | doub | 1.40Å | 1.42Å | Aromatic |
| C49 | H49 | sing | 1.09Å | 1.08Å | |
| C50 | H50 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | O18 | 117.0° | 116.3° |
| C14 | C13 | N11 | 116.6° | 116.4° |
| C13 | C14 | C15 | 120.1° | 121.1° |
| C13 | C14 | H14 | 119.9° | 118.0° |
| O18 | C13 | N11 | 126.4° | 127.2° |
| C13 | N11 | C2 | 118.0° | 124.8° |
| C13 | N11 | N17 | 123.6° | 122.0° |
| C2 | C1 | C6 | 120.1° | 120.2° |
| C2 | C1 | H1 | 120.0° | 120.6° |
| C1 | C2 | N11 | 119.1° | 118.7° |
| C1 | C2 | C3 | 119.2° | 119.8° |
| C6 | C1 | H1 | 119.9° | 119.2° |
| C1 | C6 | C5 | 120.0° | 119.9° |
| C1 | C6 | H6 | 120.0° | 120.1° |
| N11 | C2 | C3 | 121.6° | 121.5° |
| C2 | N11 | N17 | 118.4° | 113.1° |
| C2 | C3 | CL1 | 121.1° | 121.4° |
| C2 | C3 | C4 | 120.9° | 120.1° |
| CL1 | C3 | C4 | 118.1° | 118.5° |
| C3 | C4 | C5 | 119.6° | 120.0° |
| C3 | C4 | H4 | 120.2° | 120.9° |
| C5 | C4 | H4 | 120.2° | 119.1° |
| C4 | C5 | C6 | 120.2° | 120.0° |
| C4 | C5 | H5 | 119.9° | 120.0° |
| C6 | C5 | H5 | 119.9° | 120.0° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C15 | C14 | H14 | 119.9° | 120.8° |
| C14 | C15 | C16 | 120.6° | 117.6° |
| C14 | C15 | H15 | 119.7° | 122.5° |
| N11 | N17 | C16 | 124.2° | 120.5° |
| C16 | C15 | H15 | 119.7° | 119.9° |
| C15 | C16 | N21 | 142.1° | 118.1° |
| C15 | C16 | N17 | 114.9° | 122.2° |
| N21 | C16 | N17 | 103.0° | 119.7° |
| C16 | N21 | C23 | 105.4° | 121.6° |
| C16 | N21 | C22 | 137.9° | 120.6° |
| C23 | N21 | C22 | 116.7° | 117.8° |
| N21 | C23 | C33 | 119.4° | 117.8° |
| N21 | C23 | C37 | 123.5° | 120.5° |
| N21 | C22 | C24 | 120.9° | 112.6° |
| N21 | C22 | H221 | 105.8° | 106.9° |
| N21 | C22 | H222 | 103.2° | 107.8° |
| C24 | C22 | H221 | 105.9° | 109.9° |
| C24 | C22 | H222 | 103.1° | 111.5° |
| C22 | C24 | C27 | 120.1° | 113.8° |
| C22 | C24 | H241 | 106.1° | 109.3° |
| C22 | C24 | H242 | 103.6° | 108.6° |
| H221 | C22 | H222 | 118.9° | 108.0° |
| C33 | C23 | C37 | 117.1° | 121.8° |
| C23 | C33 | C34 | 120.8° | 119.1° |
| C23 | C33 | H33 | 119.6° | 121.6° |
| C23 | C37 | C36 | 122.1° | 119.1° |
| C23 | C37 | CL2 | 120.6° | 122.4° |
| C34 | C33 | H33 | 119.6° | 119.3° |
| C33 | C34 | C35 | 119.6° | 120.0° |
| C33 | C34 | H34 | 120.2° | 120.0° |
| C35 | C34 | H34 | 120.2° | 120.0° |
| C34 | C35 | F42 | 118.0° | 119.9° |
| C34 | C35 | C36 | 122.5° | 120.1° |
| F42 | C35 | C36 | 119.5° | 120.0° |
| C35 | C36 | C37 | 117.9° | 120.0° |
| C35 | C36 | H36 | 121.0° | 119.1° |
| C37 | C36 | H36 | 121.1° | 120.9° |
| C36 | C37 | CL2 | 117.4° | 118.5° |
| C27 | C24 | H241 | 106.1° | 108.5° |
| C27 | C24 | H242 | 103.6° | 109.3° |
| C24 | C27 | N30 | 111.5° | 112.6° |
| C24 | C27 | H271 | 108.8° | 111.5° |
| C24 | C27 | H272 | 108.4° | 109.9° |
| H241 | C24 | H242 | 118.3° | 107.1° |
| N30 | C27 | H271 | 108.8° | 107.8° |
| N30 | C27 | H272 | 108.4° | 106.8° |
| C27 | N30 | C43 | 125.6° | 123.7° |
| C27 | N30 | C46 | 122.3° | 123.7° |
| H271 | C27 | H272 | 111.0° | 107.9° |
| C43 | N30 | C46 | 112.2° | 112.6° |
| N30 | C43 | O55 | 126.4° | 130.2° |
| N30 | C43 | C44 | 105.9° | 105.6° |
| N30 | C46 | C45 | 106.1° | 105.7° |
| N30 | C46 | O56 | 125.7° | 130.4° |
| O55 | C43 | C44 | 127.7° | 124.2° |
| C43 | C44 | C47 | 130.2° | 130.0° |
| C43 | C44 | C45 | 108.0° | 108.1° |
| C47 | C44 | C45 | 121.8° | 121.9° |
| C44 | C47 | C48 | 117.4° | 117.1° |
| C44 | C47 | H47 | 121.3° | 122.0° |
| C44 | C45 | C50 | 122.2° | 121.9° |
| C44 | C45 | C46 | 107.8° | 108.0° |
| C50 | C45 | C46 | 130.0° | 130.0° |
| C45 | C50 | C49 | 117.5° | 117.1° |
| C45 | C50 | H50 | 121.3° | 122.0° |
| C45 | C46 | O56 | 128.1° | 123.9° |
| C48 | C47 | H47 | 121.3° | 120.9° |
| C47 | C48 | C49 | 120.6° | 120.9° |
| C47 | C48 | H48 | 119.7° | 119.7° |
| C49 | C48 | H48 | 119.7° | 119.4° |
| C48 | C49 | C50 | 120.6° | 121.0° |
| C48 | C49 | H49 | 119.7° | 119.4° |
| C50 | C49 | H49 | 119.7° | 119.6° |
| C49 | C50 | H50 | 121.3° | 120.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | O18 | N11 | 179.8° | 179.2° |
| C14 | C13 | N11 | C2 | 179.9° | 177.5° |
| C13 | C14 | C15 | H14 | 180.0° | 179.5° |
| C14 | C13 | N11 | N17 | 0.3° | 3.3° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C13 | C14 | C15 | H15 | 179.8° | 179.7° |
| O18 | C13 | N11 | C2 | 0.1° | 3.3° |
| O18 | C13 | C14 | C15 | 179.9° | 177.1° |
| O18 | C13 | C14 | H14 | 0.1° | 2.5° |
| O18 | C13 | N11 | N17 | 179.9° | 175.9° |
| C13 | N11 | C2 | C1 | 86.2° | 29.9° |
| C13 | N11 | C2 | N17 | 179.8° | 179.3° |
| C13 | N11 | C2 | C3 | 93.1° | 150.1° |
| N11 | C13 | C14 | C15 | 0.3° | 2.2° |
| N11 | C13 | C14 | H14 | 179.7° | 178.3° |
| C13 | N11 | N17 | C16 | 0.3° | 2.1° |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C1 | C2 | N11 | C3 | 179.3° | 180.0° |
| C1 | C2 | C3 | CL1 | 179.8° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.1° |
| C2 | C1 | C6 | H6 | 180.0° | 179.9° |
| C1 | C2 | N11 | N17 | 94.0° | 149.4° |
| C6 | C1 | C2 | N11 | 179.4° | 179.9° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| H1 | C1 | C2 | N11 | 0.6° | 0.0° |
| H1 | C1 | C2 | C3 | 179.9° | 180.0° |
| H1 | C1 | C6 | C5 | 180.0° | 180.0° |
| H1 | C1 | C6 | H6 | 0.0° | 0.0° |
| N11 | C2 | C3 | CL1 | 0.6° | 0.0° |
| N11 | C2 | C3 | C4 | 179.4° | 179.9° |
| C2 | N11 | N17 | C16 | 179.9° | 178.5° |
| C2 | C3 | CL1 | C4 | 179.9° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C3 | C2 | N11 | N17 | 86.7° | 30.6° |
| CL1 | C3 | C4 | C5 | 179.9° | 179.9° |
| CL1 | C3 | C4 | H4 | 0.1° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| H4 | C4 | C5 | C6 | 180.0° | 180.0° |
| H4 | C4 | C5 | H5 | 0.0° | 0.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.8° |
| C14 | C15 | C16 | N21 | 180.0° | 178.9° |
| C14 | C15 | C16 | N17 | 0.1° | 1.2° |
| H14 | C14 | C15 | C16 | 179.8° | 179.6° |
| H14 | C14 | C15 | H15 | 0.2° | 0.2° |
| N11 | N17 | C16 | C15 | 0.2° | 0.2° |
| N11 | N17 | C16 | N21 | 179.9° | 179.9° |
| C15 | C16 | N21 | N17 | 179.8° | 179.9° |
| C15 | C16 | N21 | C23 | 27.9° | 30.0° |
| C15 | C16 | N21 | C22 | 153.2° | 147.5° |
| H15 | C15 | C16 | N21 | 0.0° | 0.9° |
| H15 | C15 | C16 | N17 | 179.8° | 179.0° |
| C16 | N21 | C23 | C22 | 179.1° | 177.6° |
| C16 | N21 | C22 | C24 | 89.3° | 58.4° |
| C16 | N21 | C22 | H221 | 30.7° | 62.4° |
| C16 | N21 | C22 | H222 | 156.3° | 178.2° |
| C16 | N21 | C23 | C33 | 109.6° | 90.0° |
| C16 | N21 | C23 | C37 | 70.8° | 90.1° |
| N17 | C16 | N21 | C23 | 152.2° | 149.8° |
| N17 | C16 | N21 | C22 | 26.6° | 32.6° |
| C23 | N21 | C22 | C24 | 89.5° | 119.3° |
| C23 | N21 | C22 | H221 | 150.5° | 119.9° |
| C23 | N21 | C22 | H222 | 24.9° | 4.1° |
| N21 | C23 | C33 | C37 | 179.6° | 179.9° |
| N21 | C23 | C33 | C34 | 179.9° | 179.9° |
| N21 | C23 | C33 | H33 | 0.1° | 0.2° |
| N21 | C23 | C37 | C36 | 179.9° | 179.9° |
| N21 | C23 | C37 | CL2 | 0.2° | 0.1° |
| N21 | C22 | C24 | H221 | 120.0° | 119.0° |
| N21 | C22 | C24 | H222 | 114.4° | 121.3° |
| N21 | C22 | H221 | H222 | 115.3° | 115.7° |
| C22 | N21 | C23 | C33 | 71.3° | 87.6° |
| C22 | N21 | C23 | C37 | 108.3° | 92.3° |
| N21 | C22 | C24 | C27 | 166.0° | 179.0° |
| N21 | C22 | C24 | H241 | 74.0° | 59.5° |
| N21 | C22 | C24 | H242 | 51.2° | 57.0° |
| C24 | C22 | H221 | H222 | 115.3° | 121.8° |
| C22 | C24 | C27 | H241 | 120.0° | 121.9° |
| C22 | C24 | C27 | H242 | 114.8° | 121.6° |
| C22 | C24 | H241 | H242 | 115.6° | 117.5° |
| C22 | C24 | C27 | N30 | 56.9° | 61.4° |
| C22 | C24 | C27 | H271 | 176.9° | 60.0° |
| C22 | C24 | C27 | H272 | 62.3° | 179.7° |
| H221 | C22 | C24 | C27 | 46.0° | 60.0° |
| H221 | C22 | C24 | H241 | 166.0° | 178.5° |
| H221 | C22 | C24 | H242 | 68.8° | 62.0° |
| H222 | C22 | C24 | C27 | 79.6° | 59.7° |
| H222 | C22 | C24 | H241 | 40.4° | 61.8° |
| H222 | C22 | C24 | H242 | 165.6° | 178.3° |
| C23 | C33 | C34 | H33 | 180.0° | 180.0° |
| C23 | C33 | C34 | C35 | 0.1° | 0.0° |
| C23 | C33 | C34 | H34 | 179.9° | 179.9° |
| C33 | C23 | C37 | C36 | 0.2° | 0.0° |
| C33 | C23 | C37 | CL2 | 179.9° | 179.9° |
| C37 | C23 | C33 | C34 | 0.3° | 0.0° |
| C37 | C23 | C33 | H33 | 179.7° | 179.9° |
| C23 | C37 | C36 | C35 | 0.0° | 0.0° |
| C23 | C37 | C36 | CL2 | 179.9° | 179.8° |
| C23 | C37 | C36 | H36 | 180.0° | 179.9° |
| C33 | C34 | C35 | H34 | 180.0° | 179.9° |
| C33 | C34 | C35 | F42 | 180.0° | 180.0° |
| C33 | C34 | C35 | C36 | 0.1° | 0.1° |
| H33 | C33 | C34 | C35 | 179.9° | 179.9° |
| H33 | C33 | C34 | H34 | 0.1° | 0.0° |
| C34 | C35 | F42 | C36 | 179.9° | 179.9° |
| C34 | C35 | C36 | C37 | 0.1° | 0.1° |
| C34 | C35 | C36 | H36 | 179.8° | 179.9° |
| H34 | C34 | C35 | F42 | 0.1° | 0.1° |
| H34 | C34 | C35 | C36 | 179.9° | 179.9° |
| F42 | C35 | C36 | C37 | 179.9° | 180.0° |
| F42 | C35 | C36 | H36 | 0.1° | 0.0° |
| C35 | C36 | C37 | H36 | 180.0° | 180.0° |
| C35 | C36 | C37 | CL2 | 179.9° | 179.9° |
| H36 | C36 | C37 | CL2 | 0.1° | 0.1° |
| C27 | C24 | H241 | H242 | 115.6° | 117.9° |
| C24 | C27 | N30 | H271 | 120.0° | 123.5° |
| C24 | C27 | N30 | H272 | 119.2° | 120.7° |
| C24 | C27 | H271 | H272 | 119.2° | 120.8° |
| C24 | C27 | N30 | C43 | 95.0° | 93.4° |
| C24 | C27 | N30 | C46 | 85.7° | 86.5° |
| H241 | C24 | C27 | N30 | 176.9° | 176.7° |
| H241 | C24 | C27 | H271 | 63.1° | 61.9° |
| H241 | C24 | C27 | H272 | 57.7° | 57.7° |
| H242 | C24 | C27 | N30 | 57.9° | 60.3° |
| H242 | C24 | C27 | H271 | 62.1° | 178.4° |
| H242 | C24 | C27 | H272 | 177.1° | 58.7° |
| N30 | C27 | H271 | H272 | 119.2° | 115.1° |
| C27 | N30 | C43 | C46 | 179.4° | 180.0° |
| C27 | N30 | C43 | O55 | 0.8° | 0.4° |
| C27 | N30 | C43 | C44 | 179.1° | 179.8° |
| C27 | N30 | C46 | C45 | 179.2° | 179.7° |
| C27 | N30 | C46 | O56 | 1.0° | 0.4° |
| H271 | C27 | N30 | C43 | 145.0° | 30.0° |
| H271 | C27 | N30 | C46 | 34.3° | 150.0° |
| H272 | C27 | N30 | C43 | 24.2° | 145.9° |
| H272 | C27 | N30 | C46 | 155.1° | 34.2° |
| N30 | C43 | O55 | C44 | 179.9° | 179.8° |
| N30 | C43 | C44 | C47 | 179.7° | 179.9° |
| N30 | C43 | C44 | C45 | 0.2° | 0.1° |
| C43 | N30 | C46 | C45 | 0.2° | 0.3° |
| C43 | N30 | C46 | O56 | 179.6° | 179.6° |
| C46 | N30 | C43 | O55 | 179.8° | 179.6° |
| C46 | N30 | C43 | C44 | 0.3° | 0.3° |
| N30 | C46 | C45 | C44 | 0.0° | 0.2° |
| N30 | C46 | C45 | C50 | 179.3° | 180.0° |
| N30 | C46 | C45 | O56 | 179.8° | 179.9° |
| O55 | C43 | C44 | C47 | 0.3° | 0.3° |
| O55 | C43 | C44 | C45 | 179.8° | 179.7° |
| C43 | C44 | C47 | C45 | 179.9° | 180.0° |
| C43 | C44 | C45 | C50 | 179.5° | 179.9° |
| C43 | C44 | C45 | C46 | 0.1° | 0.0° |
| C43 | C44 | C47 | C48 | 179.6° | 180.0° |
| C43 | C44 | C47 | H47 | 0.4° | 0.1° |
| C47 | C44 | C45 | C50 | 0.4° | 0.1° |
| C47 | C44 | C45 | C46 | 179.8° | 179.9° |
| C44 | C47 | C48 | H47 | 180.0° | 180.0° |
| C44 | C47 | C48 | C49 | 0.2° | 0.0° |
| C44 | C47 | C48 | H48 | 179.8° | 180.0° |
| C44 | C45 | C50 | C46 | 179.2° | 179.8° |
| C44 | C45 | C46 | O56 | 179.8° | 179.7° |
| C45 | C44 | C47 | C48 | 0.3° | 0.0° |
| C45 | C44 | C47 | H47 | 179.7° | 180.0° |
| C44 | C45 | C50 | C49 | 0.3° | 0.1° |
| C44 | C45 | C50 | H50 | 179.7° | 180.0° |
| C50 | C45 | C46 | O56 | 0.9° | 0.1° |
| C45 | C50 | C49 | C48 | 0.1° | 0.1° |
| C45 | C50 | C49 | H50 | 180.0° | 179.9° |
| C45 | C50 | C49 | H49 | 179.9° | 179.9° |
| C46 | C45 | C50 | C49 | 179.6° | 179.9° |
| C46 | C45 | C50 | H50 | 0.4° | 0.2° |
| C47 | C48 | C49 | H48 | 180.0° | 180.0° |
| C47 | C48 | C49 | C50 | 0.1° | 0.0° |
| C47 | C48 | C49 | H49 | 179.9° | 180.0° |
| H47 | C47 | C48 | C49 | 179.8° | 180.0° |
| H47 | C47 | C48 | H48 | 0.2° | 0.0° |
| C48 | C49 | C50 | H49 | 180.0° | 180.0° |
| C48 | C49 | C50 | H50 | 179.9° | 179.9° |
| H48 | C48 | C49 | C50 | 179.9° | 180.0° |
| H48 | C48 | C49 | H49 | 0.1° | 0.0° |
| H49 | C49 | C50 | H50 | 0.2° | 0.1° |
