CDA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.32Å | 1.41Å | Aromatic |
| N1 | C6 | doub | 1.32Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.46Å | Aromatic |
| C2 | C11 | sing | 1.51Å | 1.53Å | |
| C3 | C4 | sing | 1.39Å | 1.44Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.39Å | 1.46Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.38Å | 1.45Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | F13 | sing | 1.40Å | 1.35Å | |
| C11 | F1 | sing | 1.40Å | 1.34Å | |
| C12 | N18 | sing | 1.46Å | 1.47Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| N18 | C21 | sing | 1.39Å | 1.37Å | |
| N18 | H18 | sing | 0.97Å | 1.02Å | |
| C21 | C22 | sing | 1.47Å | 1.49Å | Aromatic |
| C21 | N26 | doub | 1.32Å | 1.36Å | Aromatic |
| C22 | N23 | sing | 1.35Å | 1.38Å | Aromatic |
| C22 | O28 | doub | 1.22Å | 1.23Å | |
| N23 | C24 | sing | 1.36Å | 1.44Å | Aromatic |
| N23 | C33 | sing | 1.47Å | 1.48Å | |
| C24 | C25 | doub | 1.35Å | 1.41Å | Aromatic |
| C24 | C29 | sing | 1.51Å | 1.48Å | |
| C25 | N26 | sing | 1.33Å | 1.33Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.11Å | |
| C29 | H292 | sing | 1.09Å | 1.12Å | |
| C29 | H293 | sing | 1.09Å | 1.12Å | |
| C33 | C34 | sing | 1.51Å | 1.52Å | |
| C33 | H331 | sing | 1.09Å | 1.11Å | |
| C33 | H332 | sing | 1.09Å | 1.12Å | |
| C34 | N37 | sing | 1.35Å | 1.36Å | |
| C34 | O38 | doub | 1.21Å | 1.23Å | |
| N37 | C39 | sing | 1.46Å | 1.47Å | |
| N37 | H37 | sing | 0.97Å | 1.02Å | |
| C39 | C40 | sing | 1.51Å | 1.51Å | |
| C39 | H391 | sing | 1.09Å | 1.12Å | |
| C39 | H392 | sing | 1.09Å | 1.11Å | |
| C40 | C43 | doub | 1.38Å | 1.43Å | Aromatic |
| C40 | N46 | sing | 1.32Å | 1.38Å | Aromatic |
| C43 | C44 | sing | 1.39Å | 1.44Å | Aromatic |
| C43 | F47 | sing | 1.35Å | 1.33Å | |
| C44 | C45 | doub | 1.39Å | 1.44Å | Aromatic |
| C44 | H44 | sing | 1.08Å | 1.10Å | |
| C45 | C50 | sing | 1.38Å | 1.45Å | Aromatic |
| C45 | H45 | sing | 1.08Å | 1.10Å | |
| N46 | C50 | doub | 1.32Å | 1.39Å | Aromatic |
| C50 | H50 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 124.6° | 121.8° |
| N1 | C2 | C3 | 121.0° | 120.7° |
| N1 | C2 | C11 | 116.9° | 119.6° |
| N1 | C6 | C5 | 116.4° | 120.8° |
| N1 | C6 | H6 | 119.8° | 119.6° |
| C3 | C2 | C11 | 122.0° | 119.6° |
| C2 | C3 | C4 | 115.8° | 119.2° |
| C2 | C3 | H3 | 122.6° | 120.4° |
| C2 | C11 | C12 | 113.0° | 109.5° |
| C2 | C11 | F13 | 114.0° | 109.5° |
| C2 | C11 | F1 | 107.4° | 109.4° |
| C4 | C3 | H3 | 121.7° | 120.4° |
| C3 | C4 | C5 | 121.3° | 118.4° |
| C3 | C4 | H4 | 118.9° | 120.8° |
| C5 | C4 | H4 | 119.8° | 120.8° |
| C4 | C5 | C6 | 120.9° | 119.2° |
| C4 | C5 | H5 | 119.8° | 120.4° |
| C6 | C5 | H5 | 119.2° | 120.4° |
| C5 | C6 | H6 | 123.8° | 119.6° |
| C12 | C11 | F13 | 106.8° | 109.5° |
| C12 | C11 | F1 | 106.4° | 109.5° |
| C11 | C12 | N18 | 111.5° | 109.5° |
| C11 | C12 | H121 | 111.5° | 109.4° |
| C11 | C12 | H122 | 111.5° | 109.4° |
| F13 | C11 | F1 | 109.0° | 109.4° |
| N18 | C12 | H121 | 111.4° | 109.5° |
| N18 | C12 | H122 | 111.4° | 109.5° |
| C12 | N18 | C21 | 125.0° | 120.1° |
| C12 | N18 | H18 | 106.8° | 120.0° |
| H121 | C12 | H122 | 98.9° | 109.5° |
| C21 | N18 | H18 | 106.7° | 120.0° |
| N18 | C21 | C22 | 117.4° | 120.5° |
| N18 | C21 | N26 | 122.3° | 120.4° |
| C22 | C21 | N26 | 120.2° | 119.1° |
| C21 | C22 | N23 | 115.7° | 118.4° |
| C21 | C22 | O28 | 123.1° | 120.7° |
| C21 | N26 | C25 | 123.4° | 120.7° |
| N23 | C22 | O28 | 121.1° | 120.8° |
| C22 | N23 | C24 | 121.6° | 119.2° |
| C22 | N23 | C33 | 118.0° | 120.4° |
| C24 | N23 | C33 | 120.4° | 120.4° |
| N23 | C24 | C25 | 119.2° | 120.9° |
| N23 | C24 | C29 | 122.9° | 119.6° |
| N23 | C33 | C34 | 111.1° | 109.5° |
| N23 | C33 | H331 | 111.7° | 109.5° |
| N23 | C33 | H332 | 111.7° | 109.4° |
| C25 | C24 | C29 | 117.9° | 119.6° |
| C24 | C25 | N26 | 119.9° | 121.8° |
| C24 | C25 | H25 | 122.7° | 119.1° |
| C24 | C29 | H291 | 122.9° | 109.5° |
| C24 | C29 | H292 | 107.5° | 109.5° |
| C24 | C29 | H293 | 107.5° | 109.5° |
| N26 | C25 | H25 | 117.4° | 119.2° |
| H291 | C29 | H292 | 107.4° | 109.4° |
| H291 | C29 | H293 | 107.4° | 109.5° |
| H292 | C29 | H293 | 102.2° | 109.4° |
| C34 | C33 | H331 | 111.6° | 109.5° |
| C34 | C33 | H332 | 111.5° | 109.5° |
| C33 | C34 | N37 | 114.1° | 120.0° |
| C33 | C34 | O38 | 120.5° | 120.0° |
| H331 | C33 | H332 | 98.8° | 109.5° |
| N37 | C34 | O38 | 125.4° | 120.0° |
| C34 | N37 | C39 | 120.7° | 120.0° |
| C34 | N37 | H37 | 115.7° | 120.0° |
| C39 | N37 | H37 | 123.6° | 120.0° |
| N37 | C39 | C40 | 112.1° | 109.5° |
| N37 | C39 | H391 | 111.2° | 109.4° |
| N37 | C39 | H392 | 111.3° | 109.5° |
| C40 | C39 | H391 | 111.2° | 109.4° |
| C40 | C39 | H392 | 111.2° | 109.5° |
| C39 | C40 | C43 | 119.3° | 119.7° |
| C39 | C40 | N46 | 120.2° | 119.6° |
| H391 | C39 | H392 | 99.1° | 109.5° |
| C43 | C40 | N46 | 120.5° | 120.7° |
| C40 | C43 | C44 | 120.4° | 119.2° |
| C40 | C43 | F47 | 116.0° | 120.4° |
| C40 | N46 | C50 | 120.8° | 121.7° |
| C44 | C43 | F47 | 123.6° | 120.4° |
| C43 | C44 | C45 | 118.3° | 118.3° |
| C43 | C44 | H44 | 120.8° | 120.8° |
| C45 | C44 | H44 | 121.0° | 120.8° |
| C44 | C45 | C50 | 118.9° | 119.2° |
| C44 | C45 | H45 | 120.3° | 120.4° |
| C50 | C45 | H45 | 120.8° | 120.4° |
| C45 | C50 | N46 | 121.1° | 120.8° |
| C45 | C50 | H50 | 121.7° | 119.6° |
| N46 | C50 | H50 | 117.2° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | C11 | 176.7° | 179.7° |
| N1 | C2 | C3 | C4 | 0.2° | 0.3° |
| N1 | C2 | C3 | H3 | 179.8° | 179.8° |
| C2 | N1 | C6 | C5 | 0.5° | 0.5° |
| C2 | N1 | C6 | H6 | 179.5° | 179.7° |
| N1 | C2 | C11 | C12 | 57.7° | 0.3° |
| N1 | C2 | C11 | F13 | 179.9° | 120.3° |
| N1 | C2 | C11 | F1 | 59.3° | 119.7° |
| C6 | N1 | C2 | C3 | 0.8° | 0.6° |
| C6 | N1 | C2 | C11 | 176.0° | 179.7° |
| N1 | C6 | C5 | C4 | 0.3° | 0.2° |
| N1 | C6 | C5 | H6 | 180.0° | 179.8° |
| N1 | C6 | C5 | H5 | 179.7° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | H4 | 179.5° | 180.0° |
| C3 | C2 | C11 | C12 | 119.1° | 180.0° |
| C3 | C2 | C11 | F13 | 3.1° | 59.9° |
| C3 | C2 | C11 | F1 | 123.9° | 60.0° |
| C11 | C2 | C3 | C4 | 176.4° | 180.0° |
| C11 | C2 | C3 | H3 | 3.5° | 0.0° |
| C2 | C11 | C12 | F13 | 126.1° | 120.1° |
| C2 | C11 | C12 | F1 | 117.6° | 119.9° |
| C2 | C11 | F13 | F1 | 119.9° | 119.9° |
| C2 | C11 | C12 | N18 | 73.4° | 180.0° |
| C2 | C11 | C12 | H121 | 51.9° | 60.0° |
| C2 | C11 | C12 | H122 | 161.4° | 60.0° |
| C3 | C4 | C5 | H4 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.8° | 0.0° |
| C3 | C4 | C5 | H5 | 179.1° | 180.0° |
| H3 | C3 | C4 | C5 | 179.4° | 180.0° |
| H3 | C3 | C4 | H4 | 0.5° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| H4 | C4 | C5 | C6 | 179.2° | 180.0° |
| H4 | C4 | C5 | H5 | 0.8° | 0.0° |
| H5 | C5 | C6 | H6 | 0.3° | 0.0° |
| C12 | C11 | F13 | F1 | 114.6° | 120.0° |
| C11 | C12 | N18 | H121 | 125.3° | 119.9° |
| C11 | C12 | N18 | H122 | 125.3° | 120.0° |
| C11 | C12 | H121 | H122 | 117.4° | 119.9° |
| C11 | C12 | N18 | C21 | 99.5° | 180.0° |
| C11 | C12 | N18 | H18 | 25.7° | 0.0° |
| F13 | C11 | C12 | N18 | 52.7° | 60.0° |
| F13 | C11 | C12 | H121 | 178.0° | 180.0° |
| F13 | C11 | C12 | H122 | 72.5° | 60.0° |
| F1 | C11 | C12 | N18 | 169.0° | 60.0° |
| F1 | C11 | C12 | H121 | 65.7° | 60.0° |
| F1 | C11 | C12 | H122 | 43.8° | 180.0° |
| N18 | C12 | H121 | H122 | 117.3° | 120.1° |
| C12 | N18 | C21 | H18 | 125.3° | 180.0° |
| C12 | N18 | C21 | C22 | 167.2° | 180.0° |
| C12 | N18 | C21 | N26 | 11.2° | 0.0° |
| H121 | C12 | N18 | C21 | 25.7° | 60.0° |
| H121 | C12 | N18 | H18 | 151.0° | 119.9° |
| H122 | C12 | N18 | C21 | 135.2° | 60.0° |
| H122 | C12 | N18 | H18 | 99.6° | 120.0° |
| N18 | C21 | C22 | N26 | 178.4° | 180.0° |
| N18 | C21 | C22 | N23 | 179.5° | 179.7° |
| N18 | C21 | C22 | O28 | 0.5° | 0.0° |
| N18 | C21 | N26 | C25 | 179.2° | 180.0° |
| H18 | N18 | C21 | C22 | 41.9° | 0.1° |
| H18 | N18 | C21 | N26 | 136.5° | 180.0° |
| C21 | C22 | N23 | O28 | 180.0° | 179.7° |
| C21 | C22 | N23 | C24 | 0.2° | 0.5° |
| C21 | C22 | N23 | C33 | 178.7° | 180.0° |
| C22 | C21 | N26 | C25 | 0.8° | 0.0° |
| N26 | C21 | C22 | N23 | 1.1° | 0.2° |
| N26 | C21 | C22 | O28 | 178.9° | 180.0° |
| C21 | N26 | C25 | C24 | 0.5° | 0.1° |
| C21 | N26 | C25 | H25 | 179.5° | 180.0° |
| C22 | N23 | C24 | C33 | 178.9° | 179.5° |
| C22 | N23 | C24 | C25 | 1.1° | 0.5° |
| C22 | N23 | C24 | C29 | 179.2° | 179.7° |
| C22 | N23 | C33 | C34 | 55.8° | 90.0° |
| C22 | N23 | C33 | H331 | 69.4° | 150.0° |
| C22 | N23 | C33 | H332 | 179.0° | 30.0° |
| O28 | C22 | N23 | C24 | 179.9° | 179.8° |
| O28 | C22 | N23 | C33 | 1.3° | 0.2° |
| N23 | C24 | C25 | C29 | 179.7° | 179.8° |
| N23 | C24 | C25 | N26 | 1.5° | 0.2° |
| N23 | C24 | C25 | H25 | 178.6° | 179.8° |
| N23 | C24 | C29 | H291 | 180.0° | 179.8° |
| N23 | C24 | C29 | H292 | 54.7° | 60.2° |
| N23 | C24 | C29 | H293 | 54.7° | 59.7° |
| C24 | N23 | C33 | C34 | 123.1° | 90.5° |
| C24 | N23 | C33 | H331 | 111.7° | 29.5° |
| C24 | N23 | C33 | H332 | 2.1° | 149.5° |
| C33 | N23 | C24 | C25 | 180.0° | 180.0° |
| C33 | N23 | C24 | C29 | 0.3° | 0.2° |
| N23 | C33 | C34 | H331 | 125.3° | 120.0° |
| N23 | C33 | C34 | H332 | 125.3° | 120.0° |
| N23 | C33 | H331 | H332 | 117.6° | 120.0° |
| N23 | C33 | C34 | N37 | 137.6° | 180.0° |
| N23 | C33 | C34 | O38 | 43.9° | 0.1° |
| C24 | C25 | N26 | H25 | 180.0° | 179.9° |
| C25 | C24 | C29 | H291 | 0.3° | 0.0° |
| C25 | C24 | C29 | H292 | 125.6° | 120.0° |
| C25 | C24 | C29 | H293 | 125.0° | 120.1° |
| C29 | C24 | C25 | N26 | 178.8° | 180.0° |
| C29 | C24 | C25 | H25 | 1.2° | 0.0° |
| C24 | C29 | H291 | H292 | 125.3° | 120.1° |
| C24 | C29 | H291 | H293 | 125.3° | 120.1° |
| C24 | C29 | H292 | H293 | 113.0° | 120.0° |
| H291 | C29 | H292 | H293 | 112.9° | 120.0° |
| C34 | C33 | H331 | H332 | 117.4° | 120.0° |
| C33 | C34 | N37 | O38 | 178.4° | 180.0° |
| C33 | C34 | N37 | C39 | 177.3° | 180.0° |
| C33 | C34 | N37 | H37 | 2.6° | 0.0° |
| H331 | C33 | C34 | N37 | 12.3° | 60.0° |
| H331 | C33 | C34 | O38 | 169.2° | 120.1° |
| H332 | C33 | C34 | N37 | 97.1° | 60.1° |
| H332 | C33 | C34 | O38 | 81.4° | 119.9° |
| C34 | N37 | C39 | H37 | 180.0° | 180.0° |
| C34 | N37 | C39 | C40 | 124.2° | 180.0° |
| C34 | N37 | C39 | H391 | 110.6° | 60.0° |
| C34 | N37 | C39 | H392 | 1.1° | 60.0° |
| O38 | C34 | N37 | C39 | 1.1° | 0.0° |
| O38 | C34 | N37 | H37 | 178.9° | 179.9° |
| N37 | C39 | C40 | H391 | 125.3° | 120.0° |
| N37 | C39 | C40 | H392 | 125.3° | 120.1° |
| N37 | C39 | H391 | H392 | 117.1° | 120.0° |
| N37 | C39 | C40 | C43 | 125.4° | 90.3° |
| N37 | C39 | C40 | N46 | 53.8° | 90.0° |
| H37 | N37 | C39 | C40 | 55.9° | 0.0° |
| H37 | N37 | C39 | H391 | 69.4° | 119.9° |
| H37 | N37 | C39 | H392 | 178.9° | 120.0° |
| C40 | C39 | H391 | H392 | 117.1° | 120.0° |
| C39 | C40 | C43 | N46 | 179.2° | 179.8° |
| C39 | C40 | C43 | C44 | 178.6° | 179.7° |
| C39 | C40 | C43 | F47 | 2.2° | 0.2° |
| C39 | C40 | N46 | C50 | 178.9° | 179.9° |
| H391 | C39 | C40 | C43 | 109.3° | 149.8° |
| H391 | C39 | C40 | N46 | 71.5° | 30.0° |
| H392 | C39 | C40 | C43 | 0.1° | 29.8° |
| H392 | C39 | C40 | N46 | 179.1° | 150.0° |
| C40 | C43 | C44 | F47 | 179.1° | 179.5° |
| C40 | C43 | C44 | C45 | 0.4° | 0.5° |
| C40 | C43 | C44 | H44 | 179.7° | 179.8° |
| C43 | C40 | N46 | C50 | 0.3° | 0.1° |
| N46 | C40 | C43 | C44 | 0.6° | 0.5° |
| N46 | C40 | C43 | F47 | 178.6° | 180.0° |
| C40 | N46 | C50 | C45 | 0.1° | 0.1° |
| C40 | N46 | C50 | H50 | 179.9° | 180.0° |
| C43 | C44 | C45 | H44 | 179.9° | 179.7° |
| C43 | C44 | C45 | C50 | 0.0° | 0.3° |
| C43 | C44 | C45 | H45 | 179.9° | 179.7° |
| F47 | C43 | C44 | C45 | 178.7° | 180.0° |
| F47 | C43 | C44 | H44 | 1.2° | 0.3° |
| C44 | C45 | C50 | H45 | 179.9° | 180.0° |
| C44 | C45 | C50 | N46 | 0.2° | 0.1° |
| C44 | C45 | C50 | H50 | 179.7° | 179.9° |
| H44 | C44 | C45 | C50 | 180.0° | 180.0° |
| H44 | C44 | C45 | H45 | 0.0° | 0.0° |
| C45 | C50 | N46 | H50 | 180.0° | 179.9° |
| H45 | C45 | C50 | N46 | 179.8° | 179.9° |
| H45 | C45 | C50 | H50 | 0.2° | 0.1° |
