CDD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| N2 | C3 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | O1 | sing | 1.42Å | 1.38Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C11 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.50Å | |
| C11 | F13 | sing | 1.40Å | 1.34Å | |
| C11 | F14 | sing | 1.40Å | 1.36Å | |
| C12 | N15 | sing | 1.46Å | 1.47Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| N15 | C18 | sing | 1.39Å | 1.40Å | |
| N15 | H15 | sing | 0.97Å | 1.02Å | |
| C18 | C19 | sing | 1.47Å | 1.54Å | Aromatic |
| C18 | N23 | doub | 1.32Å | 1.36Å | Aromatic |
| C19 | N20 | sing | 1.35Å | 1.36Å | Aromatic |
| C19 | O42 | doub | 1.22Å | 1.24Å | |
| N20 | C21 | sing | 1.36Å | 1.48Å | Aromatic |
| N20 | C24 | sing | 1.46Å | 1.47Å | |
| C21 | C22 | doub | 1.35Å | 1.45Å | Aromatic |
| C21 | CL43 | sing | 1.74Å | 1.71Å | |
| C22 | N23 | sing | 1.33Å | 1.35Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C24 | C25 | sing | 1.51Å | 1.53Å | |
| C24 | H241 | sing | 1.09Å | 1.11Å | |
| C24 | H242 | sing | 1.09Å | 1.12Å | |
| C25 | N28 | sing | 1.35Å | 1.36Å | |
| C25 | O44 | doub | 1.21Å | 1.24Å | |
| N28 | C29 | sing | 1.46Å | 1.46Å | |
| N28 | H28 | sing | 0.97Å | 1.02Å | |
| C29 | C30 | sing | 1.51Å | 1.53Å | |
| C29 | H291 | sing | 1.09Å | 1.12Å | |
| C29 | H292 | sing | 1.09Å | 1.12Å | |
| C30 | C33 | sing | 1.38Å | 1.40Å | Aromatic |
| C30 | C37 | doub | 1.38Å | 1.40Å | Aromatic |
| C33 | C34 | doub | 1.38Å | 1.41Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.10Å | |
| C34 | C35 | sing | 1.38Å | 1.40Å | Aromatic |
| C34 | H34 | sing | 1.08Å | 1.10Å | |
| C35 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C35 | H35 | sing | 1.08Å | 1.10Å | |
| C2 | C37 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C37 | F1 | sing | 1.35Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C6 | 120.2° | 120.7° |
| N2 | C1 | H1 | 117.7° | 119.6° |
| C1 | N2 | C3 | 120.7° | 121.7° |
| C1 | N2 | O1 | 118.4° | 119.1° |
| C6 | C1 | H1 | 122.1° | 119.6° |
| C1 | C6 | C5 | 119.5° | 119.2° |
| C1 | C6 | H6 | 120.0° | 120.4° |
| C3 | N2 | O1 | 120.9° | 119.2° |
| N2 | C3 | C4 | 121.5° | 120.8° |
| N2 | C3 | C11 | 120.6° | 119.6° |
| C4 | C3 | C11 | 117.9° | 119.6° |
| C3 | C4 | C5 | 118.9° | 119.1° |
| C3 | C4 | H4 | 121.2° | 120.4° |
| C3 | C11 | C12 | 112.5° | 109.5° |
| C3 | C11 | F13 | 107.4° | 109.5° |
| C3 | C11 | F14 | 109.4° | 109.5° |
| C5 | C4 | H4 | 119.9° | 120.5° |
| C4 | C5 | C6 | 119.1° | 118.5° |
| C4 | C5 | H5 | 119.4° | 120.8° |
| C6 | C5 | H5 | 121.5° | 120.8° |
| C5 | C6 | H6 | 120.4° | 120.4° |
| C12 | C11 | F13 | 109.6° | 109.4° |
| C12 | C11 | F14 | 109.0° | 109.4° |
| C11 | C12 | N15 | 110.8° | 109.4° |
| C11 | C12 | H121 | 111.7° | 109.4° |
| C11 | C12 | H122 | 111.8° | 109.5° |
| F13 | C11 | F14 | 108.8° | 109.5° |
| N15 | C12 | H121 | 111.7° | 109.5° |
| N15 | C12 | H122 | 111.7° | 109.5° |
| C12 | N15 | C18 | 110.0° | 120.0° |
| C12 | N15 | H15 | 112.0° | 120.1° |
| H121 | C12 | H122 | 98.7° | 109.5° |
| C18 | N15 | H15 | 112.0° | 119.9° |
| N15 | C18 | C19 | 117.6° | 120.4° |
| N15 | C18 | N23 | 121.1° | 120.4° |
| C19 | C18 | N23 | 121.3° | 119.1° |
| C18 | C19 | N20 | 115.9° | 118.5° |
| C18 | C19 | O42 | 120.0° | 120.8° |
| C18 | N23 | C22 | 122.6° | 120.8° |
| N20 | C19 | O42 | 124.1° | 120.8° |
| C19 | N20 | C21 | 121.0° | 119.1° |
| C19 | N20 | C24 | 122.7° | 120.4° |
| C21 | N20 | C24 | 116.3° | 120.4° |
| N20 | C21 | C22 | 119.6° | 120.8° |
| N20 | C21 | CL43 | 120.4° | 119.6° |
| N20 | C24 | C25 | 112.9° | 109.4° |
| N20 | C24 | H241 | 111.0° | 109.5° |
| N20 | C24 | H242 | 111.0° | 109.5° |
| C22 | C21 | CL43 | 120.1° | 119.6° |
| C21 | C22 | N23 | 119.3° | 121.7° |
| C21 | C22 | H22 | 123.9° | 119.1° |
| N23 | C22 | H22 | 116.8° | 119.2° |
| C25 | C24 | H241 | 110.9° | 109.4° |
| C25 | C24 | H242 | 110.9° | 109.5° |
| C24 | C25 | N28 | 113.7° | 120.0° |
| C24 | C25 | O44 | 121.3° | 120.0° |
| H241 | C24 | H242 | 99.4° | 109.5° |
| N28 | C25 | O44 | 125.0° | 120.0° |
| C25 | N28 | C29 | 117.3° | 120.0° |
| C25 | N28 | H28 | 117.8° | 120.0° |
| C29 | N28 | H28 | 124.9° | 120.0° |
| N28 | C29 | C30 | 114.4° | 109.5° |
| N28 | C29 | H291 | 110.5° | 109.5° |
| N28 | C29 | H292 | 110.5° | 109.4° |
| C30 | C29 | H291 | 110.4° | 109.5° |
| C30 | C29 | H292 | 110.4° | 109.5° |
| C29 | C30 | C33 | 121.2° | 120.0° |
| C29 | C30 | C37 | 120.0° | 120.0° |
| H291 | C29 | H292 | 99.8° | 109.5° |
| C33 | C30 | C37 | 118.7° | 120.0° |
| C30 | C33 | C34 | 119.6° | 120.0° |
| C30 | C33 | H33 | 119.9° | 120.0° |
| C30 | C37 | C2 | 121.8° | 120.0° |
| C30 | C37 | F1 | 115.6° | 120.0° |
| C34 | C33 | H33 | 120.5° | 120.0° |
| C33 | C34 | C35 | 120.8° | 120.1° |
| C33 | C34 | H34 | 120.1° | 120.0° |
| C35 | C34 | H34 | 119.1° | 120.0° |
| C34 | C35 | C2 | 119.5° | 120.0° |
| C34 | C35 | H35 | 120.5° | 120.0° |
| C2 | C35 | H35 | 120.0° | 120.0° |
| C35 | C2 | C37 | 119.5° | 119.9° |
| C35 | C2 | H2 | 119.8° | 120.0° |
| C37 | C2 | H2 | 120.7° | 120.1° |
| C2 | C37 | F1 | 122.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C6 | H1 | 179.9° | 180.0° |
| C1 | N2 | C3 | O1 | 178.5° | 179.7° |
| C1 | N2 | C3 | C4 | 1.9° | 0.5° |
| C1 | N2 | C3 | C11 | 175.5° | 179.9° |
| N2 | C1 | C6 | C5 | 0.8° | 0.0° |
| N2 | C1 | C6 | H6 | 179.2° | 179.9° |
| C6 | C1 | N2 | C3 | 1.5° | 0.3° |
| C6 | C1 | N2 | O1 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 2.7° | 0.0° |
| C1 | C6 | C5 | H6 | 179.9° | 180.0° |
| C1 | C6 | C5 | H5 | 177.3° | 180.0° |
| H1 | C1 | N2 | C3 | 178.6° | 179.8° |
| H1 | C1 | N2 | O1 | 0.0° | 0.0° |
| H1 | C1 | C6 | C5 | 179.1° | 180.0° |
| H1 | C1 | C6 | H6 | 0.8° | 0.0° |
| N2 | C3 | C4 | C11 | 177.5° | 179.6° |
| N2 | C3 | C4 | C5 | 0.0° | 0.4° |
| N2 | C3 | C4 | H4 | 180.0° | 179.8° |
| N2 | C3 | C11 | C12 | 71.3° | 67.8° |
| N2 | C3 | C11 | F13 | 49.3° | 52.2° |
| N2 | C3 | C11 | F14 | 167.3° | 172.2° |
| O1 | N2 | C3 | C4 | 179.6° | 179.8° |
| O1 | N2 | C3 | C11 | 3.0° | 0.2° |
| C3 | C4 | C5 | H4 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 2.2° | 0.2° |
| C3 | C4 | C5 | H5 | 177.7° | 179.9° |
| C4 | C3 | C11 | C12 | 111.1° | 112.6° |
| C4 | C3 | C11 | F13 | 128.2° | 127.4° |
| C4 | C3 | C11 | F14 | 10.2° | 7.4° |
| C11 | C3 | C4 | C5 | 177.5° | 180.0° |
| C11 | C3 | C4 | H4 | 2.5° | 0.2° |
| C3 | C11 | C12 | F13 | 119.4° | 120.0° |
| C3 | C11 | C12 | F14 | 121.6° | 120.0° |
| C3 | C11 | F13 | F14 | 118.4° | 120.1° |
| C3 | C11 | C12 | N15 | 78.0° | 175.0° |
| C3 | C11 | C12 | H121 | 47.2° | 55.0° |
| C3 | C11 | C12 | H122 | 156.8° | 65.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 177.4° | 180.0° |
| H4 | C4 | C5 | C6 | 177.8° | 180.0° |
| H4 | C4 | C5 | H5 | 2.2° | 0.1° |
| H5 | C5 | C6 | H6 | 2.6° | 0.0° |
| C12 | C11 | F13 | F14 | 119.1° | 119.9° |
| C11 | C12 | N15 | H121 | 125.3° | 120.0° |
| C11 | C12 | N15 | H122 | 125.3° | 120.0° |
| C11 | C12 | H121 | H122 | 117.7° | 120.0° |
| C11 | C12 | N15 | C18 | 96.4° | 180.0° |
| C11 | C12 | N15 | H15 | 28.8° | 0.0° |
| F13 | C11 | C12 | N15 | 162.6° | 65.0° |
| F13 | C11 | C12 | H121 | 72.1° | 175.0° |
| F13 | C11 | C12 | H122 | 37.4° | 55.0° |
| F14 | C11 | C12 | N15 | 43.6° | 54.9° |
| F14 | C11 | C12 | H121 | 168.8° | 65.0° |
| F14 | C11 | C12 | H122 | 81.6° | 174.9° |
| N15 | C12 | H121 | H122 | 117.6° | 120.1° |
| C12 | N15 | C18 | H15 | 125.3° | 180.0° |
| C12 | N15 | C18 | C19 | 179.2° | 179.7° |
| C12 | N15 | C18 | N23 | 3.9° | 0.0° |
| H121 | C12 | N15 | C18 | 28.8° | 60.0° |
| H121 | C12 | N15 | H15 | 154.1° | 120.0° |
| H122 | C12 | N15 | C18 | 138.3° | 60.0° |
| H122 | C12 | N15 | H15 | 96.5° | 120.0° |
| N15 | C18 | C19 | N23 | 176.9° | 179.7° |
| N15 | C18 | C19 | N20 | 176.3° | 179.7° |
| N15 | C18 | C19 | O42 | 2.1° | 0.2° |
| N15 | C18 | N23 | C22 | 175.9° | 180.0° |
| H15 | N15 | C18 | C19 | 55.5° | 0.3° |
| H15 | N15 | C18 | N23 | 121.4° | 180.0° |
| C18 | C19 | N20 | O42 | 178.3° | 179.5° |
| C18 | C19 | N20 | C21 | 1.5° | 0.5° |
| C18 | C19 | N20 | C24 | 179.2° | 179.7° |
| C19 | C18 | N23 | C22 | 7.4° | 0.3° |
| N23 | C18 | C19 | N20 | 6.9° | 0.6° |
| N23 | C18 | C19 | O42 | 174.8° | 179.9° |
| C18 | N23 | C22 | C21 | 2.2° | 0.1° |
| C18 | N23 | C22 | H22 | 177.8° | 180.0° |
| C19 | N20 | C21 | C24 | 177.9° | 179.8° |
| C19 | N20 | C21 | C22 | 3.3° | 0.2° |
| C19 | N20 | C21 | CL43 | 177.5° | 179.7° |
| C19 | N20 | C24 | C25 | 41.4° | 89.8° |
| C19 | N20 | C24 | H241 | 83.8° | 30.2° |
| C19 | N20 | C24 | H242 | 166.7° | 150.2° |
| O42 | C19 | N20 | C21 | 179.7° | 180.0° |
| O42 | C19 | N20 | C24 | 2.5° | 0.2° |
| N20 | C21 | C22 | CL43 | 179.2° | 179.9° |
| N20 | C21 | C22 | N23 | 3.2° | 0.0° |
| N20 | C21 | C22 | H22 | 176.8° | 179.9° |
| C21 | N20 | C24 | C25 | 140.7° | 90.1° |
| C21 | N20 | C24 | H241 | 94.0° | 150.0° |
| C21 | N20 | C24 | H242 | 15.5° | 29.9° |
| C24 | N20 | C21 | C22 | 174.6° | 180.0° |
| C24 | N20 | C21 | CL43 | 4.6° | 0.1° |
| N20 | C24 | C25 | H241 | 125.3° | 120.0° |
| N20 | C24 | C25 | H242 | 125.3° | 120.0° |
| N20 | C24 | H241 | H242 | 116.9° | 120.1° |
| N20 | C24 | C25 | N28 | 108.1° | 180.0° |
| N20 | C24 | C25 | O44 | 71.3° | 0.0° |
| C21 | C22 | N23 | H22 | 180.0° | 179.9° |
| CL43 | C21 | C22 | N23 | 177.6° | 179.9° |
| CL43 | C21 | C22 | H22 | 2.4° | 0.0° |
| C25 | C24 | H241 | H242 | 116.7° | 120.0° |
| C24 | C25 | N28 | O44 | 179.4° | 180.0° |
| C24 | C25 | N28 | C29 | 175.4° | 180.0° |
| C24 | C25 | N28 | H28 | 4.6° | 0.0° |
| H241 | C24 | C25 | N28 | 17.2° | 60.0° |
| H241 | C24 | C25 | O44 | 163.4° | 120.0° |
| H242 | C24 | C25 | N28 | 126.6° | 60.0° |
| H242 | C24 | C25 | O44 | 54.0° | 120.0° |
| C25 | N28 | C29 | H28 | 180.0° | 180.0° |
| C25 | N28 | C29 | C30 | 135.5° | 180.0° |
| C25 | N28 | C29 | H291 | 99.3° | 60.0° |
| C25 | N28 | C29 | H292 | 10.2° | 60.0° |
| O44 | C25 | N28 | C29 | 5.2° | 0.0° |
| O44 | C25 | N28 | H28 | 174.8° | 180.0° |
| N28 | C29 | C30 | H291 | 125.3° | 120.0° |
| N28 | C29 | C30 | H292 | 125.3° | 120.0° |
| N28 | C29 | H291 | H292 | 116.3° | 120.0° |
| N28 | C29 | C30 | C33 | 65.0° | 105.1° |
| N28 | C29 | C30 | C37 | 115.0° | 75.2° |
| H28 | N28 | C29 | C30 | 44.6° | 0.0° |
| H28 | N28 | C29 | H291 | 80.7° | 120.0° |
| H28 | N28 | C29 | H292 | 169.9° | 120.0° |
| C30 | C29 | H291 | H292 | 116.2° | 120.0° |
| C29 | C30 | C33 | C37 | 180.0° | 179.7° |
| C29 | C30 | C33 | C34 | 178.9° | 180.0° |
| C29 | C30 | C33 | H33 | 1.2° | 0.1° |
| C29 | C30 | C37 | C2 | 178.6° | 179.8° |
| C29 | C30 | C37 | F1 | 6.0° | 0.3° |
| H291 | C29 | C30 | C33 | 60.3° | 15.0° |
| H291 | C29 | C30 | C37 | 119.7° | 164.7° |
| H292 | C29 | C30 | C33 | 169.7° | 135.0° |
| H292 | C29 | C30 | C37 | 10.4° | 44.7° |
| C30 | C33 | C34 | H33 | 180.0° | 180.0° |
| C30 | C33 | C34 | C35 | 3.4° | 0.0° |
| C30 | C33 | C34 | H34 | 176.6° | 180.0° |
| C33 | C30 | C37 | C2 | 1.4° | 0.5° |
| C33 | C30 | C37 | F1 | 174.0° | 180.0° |
| C37 | C30 | C33 | C34 | 1.1° | 0.3° |
| C37 | C30 | C33 | H33 | 178.9° | 179.8° |
| C30 | C37 | C2 | C35 | 1.5° | 0.5° |
| C30 | C37 | C2 | F1 | 175.1° | 179.5° |
| C30 | C37 | C2 | H2 | 178.4° | 179.7° |
| C33 | C34 | C35 | H34 | 179.9° | 180.0° |
| C33 | C34 | C35 | C2 | 3.3° | 0.0° |
| C33 | C34 | C35 | H35 | 176.7° | 180.0° |
| H33 | C33 | C34 | C35 | 176.5° | 180.0° |
| H33 | C33 | C34 | H34 | 3.4° | 0.0° |
| C34 | C35 | C2 | H35 | 179.9° | 179.9° |
| C34 | C35 | C2 | C37 | 0.8° | 0.3° |
| C34 | C35 | C2 | H2 | 179.3° | 179.9° |
| H34 | C34 | C35 | C2 | 176.8° | 180.0° |
| H34 | C34 | C35 | H35 | 3.3° | 0.0° |
| C35 | C2 | C37 | H2 | 179.9° | 179.8° |
| C35 | C2 | C37 | F1 | 173.5° | 180.0° |
| H35 | C35 | C2 | C37 | 179.1° | 179.8° |
| H35 | C35 | C2 | H2 | 0.8° | 0.0° |
| H2 | C2 | C37 | F1 | 6.5° | 0.2° |
