A1DCQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O25 | C22 | doub | 1.22Å | 1.24Å | |
| C22 | C23 | sing | 1.47Å | 1.46Å | |
| C22 | N21 | sing | 1.35Å | 1.39Å | |
| F24 | C23 | sing | 1.35Å | 1.34Å | |
| C23 | C17 | doub | 1.36Å | 1.34Å | |
| N21 | C20 | sing | 1.34Å | 1.39Å | |
| C17 | N19 | sing | 1.38Å | 1.38Å | |
| C17 | C16 | sing | 1.48Å | 1.51Å | |
| CL7 | C3 | sing | 1.74Å | 1.76Å | |
| C20 | N19 | sing | 1.34Å | 1.38Å | |
| C20 | O26 | doub | 1.22Å | 1.23Å | |
| O18 | C16 | doub | 1.22Å | 1.24Å | |
| C16 | N13 | sing | 1.35Å | 1.33Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | N10 | sing | 1.47Å | 1.48Å | |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| N13 | C12 | sing | 1.47Å | 1.47Å | |
| N13 | C14 | sing | 1.47Å | 1.47Å | |
| C15 | N10 | sing | 1.47Å | 1.47Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| N10 | C1 | sing | 1.40Å | 1.39Å | |
| C1 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | CL8 | sing | 1.74Å | 1.75Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | CL9 | sing | 1.74Å | 1.76Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| N19 | H11 | sing | 0.97Å | 1.00Å | |
| N21 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O25 | C22 | C23 | 124.5° | 120.5° |
| O25 | C22 | N21 | 122.6° | 120.6° |
| C23 | C22 | N21 | 112.9° | 118.8° |
| C22 | C23 | F24 | 116.3° | 120.9° |
| C22 | C23 | C17 | 122.5° | 118.3° |
| C22 | N21 | C20 | 126.9° | 120.5° |
| C22 | N21 | H12 | 116.6° | 119.7° |
| F24 | C23 | C17 | 121.2° | 120.8° |
| C23 | C17 | N19 | 119.2° | 119.3° |
| C23 | C17 | C16 | 126.3° | 120.4° |
| N21 | C20 | N19 | 114.2° | 121.8° |
| N21 | C20 | O26 | 122.9° | 119.1° |
| C20 | N21 | H12 | 116.5° | 119.8° |
| N19 | C17 | C16 | 114.5° | 120.3° |
| C17 | N19 | C20 | 124.3° | 121.2° |
| C17 | N19 | H11 | 117.9° | 119.4° |
| C17 | C16 | O18 | 116.1° | 120.0° |
| C17 | C16 | N13 | 119.1° | 120.0° |
| CL7 | C3 | C2 | 118.2° | 120.0° |
| CL7 | C3 | C4 | 119.6° | 120.0° |
| N19 | C20 | O26 | 122.9° | 119.1° |
| C20 | N19 | H11 | 117.8° | 119.4° |
| O18 | C16 | N13 | 124.8° | 120.1° |
| C16 | N13 | C12 | 126.8° | 120.9° |
| C16 | N13 | C14 | 120.1° | 120.9° |
| C3 | C2 | C1 | 119.8° | 120.0° |
| C2 | C3 | C4 | 122.2° | 120.1° |
| C3 | C2 | H9 | 120.1° | 120.0° |
| C2 | C1 | N10 | 122.3° | 120.1° |
| C2 | C1 | C6 | 118.2° | 119.9° |
| C1 | C2 | H9 | 120.1° | 120.0° |
| C12 | C11 | N10 | 110.0° | 109.3° |
| C11 | C12 | N13 | 109.0° | 108.5° |
| C12 | C11 | H1 | 109.4° | 109.5° |
| C12 | C11 | H2 | 109.4° | 109.5° |
| C11 | C12 | H3 | 109.6° | 109.6° |
| C11 | C12 | H4 | 109.6° | 109.6° |
| C11 | N10 | C15 | 113.4° | 111.3° |
| C11 | N10 | C1 | 117.0° | 110.9° |
| N10 | C11 | H1 | 109.3° | 109.6° |
| N10 | C11 | H2 | 109.3° | 109.5° |
| C3 | C4 | CL8 | 121.8° | 120.0° |
| C3 | C4 | C5 | 117.2° | 120.1° |
| C12 | N13 | C14 | 113.0° | 118.3° |
| N13 | C12 | H3 | 109.6° | 109.6° |
| N13 | C12 | H4 | 109.6° | 109.8° |
| N13 | C14 | C15 | 110.5° | 108.5° |
| N13 | C14 | H5 | 109.2° | 109.6° |
| N13 | C14 | H6 | 109.2° | 109.6° |
| N10 | C15 | C14 | 110.8° | 109.3° |
| C15 | N10 | C1 | 118.6° | 111.0° |
| N10 | C15 | H7 | 109.1° | 109.5° |
| N10 | C15 | H8 | 109.1° | 109.6° |
| C15 | C14 | H5 | 109.2° | 109.6° |
| C15 | C14 | H6 | 109.2° | 109.8° |
| C14 | C15 | H7 | 109.1° | 109.5° |
| C14 | C15 | H8 | 109.1° | 109.4° |
| N10 | C1 | C6 | 119.5° | 120.0° |
| C1 | C6 | C5 | 120.6° | 120.0° |
| C1 | C6 | H10 | 119.7° | 120.1° |
| CL8 | C4 | C5 | 121.0° | 119.9° |
| C4 | C5 | C6 | 122.1° | 120.0° |
| C4 | C5 | CL9 | 119.9° | 120.0° |
| C6 | C5 | CL9 | 118.0° | 120.0° |
| C5 | C6 | H10 | 119.7° | 120.0° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H3 | C12 | H4 | 109.5° | 109.6° |
| H5 | C14 | H6 | 109.5° | 109.6° |
| H7 | C15 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O25 | C22 | C23 | N21 | 179.4° | 179.5° |
| O25 | C22 | C23 | F24 | 0.1° | 0.0° |
| O25 | C22 | C23 | C17 | 179.6° | 180.0° |
| O25 | C22 | N21 | C20 | 179.6° | 179.7° |
| O25 | C22 | N21 | H12 | 0.4° | 0.5° |
| C22 | C23 | F24 | C17 | 179.5° | 180.0° |
| C23 | C22 | N21 | C20 | 0.2° | 0.8° |
| C22 | C23 | C17 | N19 | 1.2° | 0.0° |
| C22 | C23 | C17 | C16 | 179.4° | 179.7° |
| C23 | C22 | N21 | H12 | 179.8° | 180.0° |
| N21 | C22 | C23 | F24 | 179.5° | 179.5° |
| N21 | C22 | C23 | C17 | 1.0° | 0.5° |
| C22 | N21 | C20 | H12 | 180.0° | 179.3° |
| C22 | N21 | C20 | N19 | 0.4° | 0.5° |
| C22 | N21 | C20 | O26 | 180.0° | 179.4° |
| F24 | C23 | C17 | N19 | 179.4° | 179.9° |
| F24 | C23 | C17 | C16 | 0.1° | 0.3° |
| C23 | C17 | N19 | C16 | 179.5° | 179.7° |
| C23 | C17 | N19 | C20 | 0.6° | 0.3° |
| C23 | C17 | C16 | O18 | 88.7° | 94.9° |
| C23 | C17 | C16 | N13 | 91.1° | 85.0° |
| C23 | C17 | N19 | H11 | 179.4° | 179.8° |
| N21 | C20 | N19 | C17 | 0.2° | 0.1° |
| N21 | C20 | N19 | O26 | 179.7° | 180.0° |
| N21 | C20 | N19 | H11 | 179.8° | 179.9° |
| C17 | N19 | C20 | H11 | 180.0° | 179.9° |
| C17 | N19 | C20 | O26 | 179.8° | 180.0° |
| N19 | C17 | C16 | O18 | 91.8° | 84.7° |
| N19 | C17 | C16 | N13 | 88.4° | 95.3° |
| C16 | C17 | N19 | C20 | 179.9° | 180.0° |
| C17 | C16 | O18 | N13 | 179.8° | 180.0° |
| C17 | C16 | N13 | C12 | 0.7° | 5.1° |
| C17 | C16 | N13 | C14 | 177.0° | 174.9° |
| C16 | C17 | N19 | H11 | 0.1° | 0.1° |
| CL7 | C3 | C2 | C4 | 179.6° | 179.9° |
| CL7 | C3 | C2 | C1 | 179.3° | 180.0° |
| CL7 | C3 | C4 | CL8 | 0.3° | 0.1° |
| CL7 | C3 | C4 | C5 | 179.5° | 180.0° |
| CL7 | C3 | C2 | H9 | 0.7° | 0.1° |
| N19 | C20 | N21 | H12 | 179.6° | 179.8° |
| O26 | C20 | N19 | H11 | 0.2° | 0.1° |
| O26 | C20 | N21 | H12 | 0.0° | 0.2° |
| O18 | C16 | N13 | C12 | 179.0° | 174.9° |
| O18 | C16 | N13 | C14 | 3.3° | 5.0° |
| C16 | N13 | C12 | C11 | 123.2° | 128.8° |
| C16 | N13 | C12 | C14 | 177.8° | 180.0° |
| C16 | N13 | C14 | C15 | 125.6° | 128.8° |
| C16 | N13 | C12 | H3 | 116.9° | 111.5° |
| C16 | N13 | C12 | H4 | 3.3° | 9.0° |
| C16 | N13 | C14 | H5 | 114.2° | 111.5° |
| C16 | N13 | C14 | H6 | 5.5° | 8.8° |
| C3 | C2 | C1 | H9 | 180.0° | 179.9° |
| C3 | C2 | C1 | N10 | 179.0° | 179.8° |
| C3 | C2 | C1 | C6 | 0.6° | 0.0° |
| C2 | C3 | C4 | CL8 | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C1 | N10 | C11 | 11.9° | 0.3° |
| C1 | C2 | C3 | C4 | 0.2° | 0.1° |
| C2 | C1 | N10 | C15 | 129.8° | 124.5° |
| C2 | C1 | N10 | C6 | 178.4° | 179.7° |
| C2 | C1 | C6 | C5 | 0.7° | 0.0° |
| C2 | C1 | C6 | H10 | 179.3° | 180.0° |
| C12 | C11 | N10 | H1 | 120.1° | 120.0° |
| C12 | C11 | N10 | H2 | 120.1° | 119.9° |
| C11 | C12 | N13 | H3 | 119.9° | 119.7° |
| C11 | C12 | N13 | H4 | 119.9° | 119.8° |
| C11 | C12 | N13 | C14 | 59.0° | 51.1° |
| C12 | C11 | N10 | C15 | 56.3° | 63.2° |
| C12 | C11 | N10 | C1 | 160.1° | 172.7° |
| C12 | C11 | H1 | H2 | 119.8° | 120.0° |
| C11 | C12 | H3 | H4 | 120.2° | 120.3° |
| N10 | C11 | C12 | N13 | 57.1° | 53.8° |
| C11 | N10 | C15 | C1 | 143.0° | 124.1° |
| C11 | N10 | C15 | C14 | 53.4° | 63.2° |
| C11 | N10 | C1 | C6 | 166.5° | 180.0° |
| N10 | C11 | H1 | H2 | 119.8° | 120.1° |
| N10 | C11 | C12 | H3 | 62.9° | 65.9° |
| N10 | C11 | C12 | H4 | 177.0° | 173.8° |
| C11 | N10 | C15 | H7 | 66.8° | 176.9° |
| C11 | N10 | C15 | H8 | 173.6° | 56.8° |
| C3 | C4 | CL8 | C5 | 179.8° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | CL9 | 180.0° | 179.9° |
| C4 | C3 | C2 | H9 | 179.8° | 180.0° |
| C12 | N13 | C14 | C15 | 56.4° | 51.1° |
| N13 | C12 | C11 | H1 | 63.0° | 66.2° |
| N13 | C12 | C11 | H2 | 177.1° | 173.8° |
| N13 | C12 | H3 | H4 | 120.2° | 120.7° |
| C12 | N13 | C14 | H5 | 63.8° | 68.6° |
| C12 | N13 | C14 | H6 | 176.5° | 171.1° |
| N13 | C14 | C15 | N10 | 51.9° | 53.8° |
| N13 | C14 | C15 | H5 | 120.2° | 119.6° |
| N13 | C14 | C15 | H6 | 120.1° | 119.9° |
| C14 | N13 | C12 | H3 | 61.0° | 68.5° |
| C14 | N13 | C12 | H4 | 178.9° | 170.9° |
| N13 | C14 | H5 | H6 | 119.5° | 120.4° |
| N13 | C14 | C15 | H7 | 68.3° | 173.8° |
| N13 | C14 | C15 | H8 | 172.1° | 66.2° |
| N10 | C15 | C14 | H7 | 120.2° | 120.0° |
| N10 | C15 | C14 | H8 | 120.2° | 120.0° |
| C15 | N10 | C1 | C6 | 51.8° | 55.7° |
| C15 | N10 | C11 | H1 | 63.7° | 56.8° |
| C15 | N10 | C11 | H2 | 176.4° | 176.9° |
| N10 | C15 | C14 | H5 | 68.3° | 65.8° |
| N10 | C15 | C14 | H6 | 172.0° | 173.7° |
| N10 | C15 | H7 | H8 | 119.4° | 120.2° |
| C14 | C15 | N10 | C1 | 163.6° | 172.8° |
| C15 | C14 | H5 | H6 | 119.5° | 120.6° |
| C14 | C15 | H7 | H8 | 119.4° | 120.0° |
| N10 | C1 | C6 | C5 | 179.2° | 179.7° |
| C1 | N10 | C11 | H1 | 79.9° | 67.3° |
| C1 | N10 | C11 | H2 | 40.0° | 52.8° |
| C1 | N10 | C15 | H7 | 76.2° | 52.8° |
| C1 | N10 | C15 | H8 | 43.4° | 67.3° |
| N10 | C1 | C2 | H9 | 1.0° | 0.3° |
| N10 | C1 | C6 | H10 | 0.8° | 0.2° |
| C1 | C6 | C5 | C4 | 0.6° | 0.0° |
| C1 | C6 | C5 | H10 | 180.0° | 180.0° |
| C1 | C6 | C5 | CL9 | 179.6° | 180.0° |
| C6 | C1 | C2 | H9 | 179.5° | 180.0° |
| CL8 | C4 | C5 | C6 | 180.0° | 180.0° |
| CL8 | C4 | C5 | CL9 | 0.2° | 0.0° |
| C4 | C5 | C6 | CL9 | 179.8° | 180.0° |
| C4 | C5 | C6 | H10 | 179.5° | 180.0° |
| CL9 | C5 | C6 | H10 | 0.3° | 0.1° |
| H1 | C11 | C12 | H3 | 177.1° | 174.1° |
| H1 | C11 | C12 | H4 | 56.9° | 53.8° |
| H2 | C11 | C12 | H3 | 57.2° | 54.1° |
| H2 | C11 | C12 | H4 | 62.9° | 66.3° |
| H5 | C14 | C15 | H7 | 171.5° | 54.1° |
| H5 | C14 | C15 | H8 | 51.9° | 174.2° |
| H6 | C14 | C15 | H7 | 51.8° | 66.4° |
| H6 | C14 | C15 | H8 | 67.8° | 53.7° |
