5ZJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | C20 | doub | 1.22Å | 1.23Å | |
| C20 | C22 | sing | 1.47Å | 1.46Å | |
| C20 | N19 | sing | 1.35Å | 1.40Å | |
| C22 | C1 | doub | 1.36Å | 1.36Å | |
| N19 | C17 | sing | 1.34Å | 1.38Å | |
| C1 | N16 | sing | 1.38Å | 1.38Å | |
| C1 | C2 | sing | 1.48Å | 1.51Å | |
| C17 | N16 | sing | 1.34Å | 1.38Å | |
| C17 | O18 | doub | 1.22Å | 1.23Å | |
| CL23 | C14 | sing | 1.74Å | 1.76Å | |
| O3 | C2 | doub | 1.21Å | 1.24Å | |
| C2 | N4 | sing | 1.35Å | 1.35Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | N7 | sing | 1.47Å | 1.48Å | |
| F25 | C24 | sing | 1.40Å | 1.36Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| N4 | C5 | sing | 1.47Å | 1.46Å | |
| N4 | C9 | sing | 1.47Å | 1.47Å | |
| N7 | C8 | sing | 1.47Å | 1.47Å | |
| N7 | C10 | sing | 1.40Å | 1.39Å | |
| C8 | C9 | sing | 1.54Å | 1.52Å | |
| C10 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C24 | sing | 1.51Å | 1.50Å | |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | F26 | sing | 1.40Å | 1.36Å | |
| C24 | F27 | sing | 1.40Å | 1.35Å | |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| N16 | H13 | sing | 0.97Å | 1.00Å | |
| N19 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | C20 | C22 | 125.4° | 120.6° |
| O21 | C20 | N19 | 119.7° | 120.5° |
| C22 | C20 | N19 | 114.9° | 118.8° |
| C20 | C22 | C1 | 119.4° | 118.4° |
| C20 | C22 | H1 | 120.3° | 120.8° |
| C20 | N19 | C17 | 126.5° | 120.4° |
| C20 | N19 | H14 | 116.7° | 119.8° |
| C22 | C1 | N16 | 121.2° | 119.4° |
| C22 | C1 | C2 | 126.0° | 120.3° |
| C1 | C22 | H1 | 120.3° | 120.8° |
| N19 | C17 | N16 | 114.4° | 121.8° |
| N19 | C17 | O18 | 122.8° | 119.1° |
| C17 | N19 | H14 | 116.7° | 119.8° |
| N16 | C1 | C2 | 112.8° | 120.3° |
| C1 | N16 | C17 | 123.6° | 121.2° |
| C1 | N16 | H13 | 118.2° | 119.4° |
| C1 | C2 | O3 | 117.0° | 120.1° |
| C1 | C2 | N4 | 118.1° | 120.0° |
| N16 | C17 | O18 | 122.8° | 119.1° |
| C17 | N16 | H13 | 118.2° | 119.4° |
| CL23 | C14 | C15 | 117.3° | 120.0° |
| CL23 | C14 | C13 | 120.6° | 120.0° |
| O3 | C2 | N4 | 124.5° | 119.9° |
| C2 | N4 | C5 | 126.1° | 120.9° |
| C2 | N4 | C9 | 121.0° | 120.8° |
| C5 | C6 | N7 | 109.8° | 109.3° |
| C6 | C5 | N4 | 108.6° | 108.6° |
| C6 | C5 | H5 | 109.7° | 109.6° |
| C6 | C5 | H6 | 109.7° | 109.7° |
| C5 | C6 | H7 | 109.4° | 109.5° |
| C5 | C6 | H8 | 109.4° | 109.4° |
| C6 | N7 | C8 | 114.6° | 111.3° |
| C6 | N7 | C10 | 118.3° | 110.9° |
| N7 | C6 | H7 | 109.4° | 109.5° |
| N7 | C6 | H8 | 109.4° | 109.5° |
| F25 | C24 | C13 | 113.2° | 109.4° |
| F25 | C24 | F26 | 106.0° | 109.5° |
| F25 | C24 | F27 | 107.4° | 109.5° |
| C14 | C15 | C10 | 120.2° | 119.9° |
| C15 | C14 | C13 | 122.2° | 120.1° |
| C14 | C15 | H3 | 119.9° | 120.1° |
| C15 | C10 | N7 | 120.1° | 120.0° |
| C15 | C10 | C11 | 118.1° | 119.9° |
| C10 | C15 | H3 | 119.9° | 120.1° |
| C14 | C13 | C24 | 122.6° | 120.0° |
| C14 | C13 | C12 | 117.2° | 120.1° |
| C5 | N4 | C9 | 112.9° | 118.3° |
| N4 | C5 | H5 | 109.7° | 109.6° |
| N4 | C5 | H6 | 109.7° | 109.6° |
| N4 | C9 | C8 | 110.8° | 108.4° |
| N4 | C9 | H11 | 109.1° | 109.7° |
| N4 | C9 | H12 | 109.1° | 109.9° |
| C8 | N7 | C10 | 119.0° | 111.0° |
| N7 | C8 | C9 | 110.9° | 109.4° |
| N7 | C8 | H9 | 109.1° | 109.6° |
| N7 | C8 | H10 | 109.1° | 109.4° |
| N7 | C10 | C11 | 121.9° | 120.1° |
| C9 | C8 | H9 | 109.1° | 109.5° |
| C9 | C8 | H10 | 109.1° | 109.5° |
| C8 | C9 | H11 | 109.1° | 109.6° |
| C8 | C9 | H12 | 109.1° | 109.6° |
| C10 | C11 | C12 | 120.6° | 120.0° |
| C10 | C11 | H4 | 119.7° | 120.0° |
| C24 | C13 | C12 | 120.2° | 119.9° |
| C13 | C24 | F26 | 111.6° | 109.5° |
| C13 | C24 | F27 | 111.7° | 109.5° |
| C13 | C12 | C11 | 121.8° | 120.1° |
| C13 | C12 | H2 | 119.1° | 120.0° |
| F26 | C24 | F27 | 106.5° | 109.5° |
| C11 | C12 | H2 | 119.1° | 120.0° |
| C12 | C11 | H4 | 119.7° | 120.0° |
| H5 | C5 | H6 | 109.5° | 109.7° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C20 | C22 | N19 | 179.1° | 179.8° |
| O21 | C20 | C22 | C1 | 180.0° | 179.8° |
| O21 | C20 | N19 | C17 | 179.5° | 179.7° |
| O21 | C20 | C22 | H1 | 0.0° | 0.3° |
| O21 | C20 | N19 | H14 | 0.5° | 0.3° |
| C20 | C22 | C1 | H1 | 180.0° | 180.0° |
| C22 | C20 | N19 | C17 | 0.4° | 0.0° |
| C20 | C22 | C1 | N16 | 1.2° | 0.0° |
| C20 | C22 | C1 | C2 | 180.0° | 180.0° |
| C22 | C20 | N19 | H14 | 179.6° | 180.0° |
| N19 | C20 | C22 | C1 | 0.9° | 0.0° |
| C20 | N19 | C17 | H14 | 180.0° | 180.0° |
| C20 | N19 | C17 | N16 | 0.2° | 0.0° |
| C20 | N19 | C17 | O18 | 179.8° | 180.0° |
| N19 | C20 | C22 | H1 | 179.1° | 179.9° |
| C22 | C1 | N16 | C2 | 178.9° | 180.0° |
| C22 | C1 | N16 | C17 | 1.1° | 0.0° |
| C22 | C1 | C2 | O3 | 77.9° | 94.9° |
| C22 | C1 | C2 | N4 | 95.0° | 85.0° |
| C22 | C1 | N16 | H13 | 179.0° | 180.0° |
| N19 | C17 | N16 | C1 | 0.5° | 0.0° |
| N19 | C17 | N16 | O18 | 180.0° | 179.9° |
| N19 | C17 | N16 | H13 | 179.5° | 180.0° |
| C1 | N16 | C17 | H13 | 180.0° | 179.9° |
| C1 | N16 | C17 | O18 | 179.5° | 180.0° |
| N16 | C1 | C2 | O3 | 103.2° | 85.1° |
| N16 | C1 | C2 | N4 | 83.9° | 95.0° |
| N16 | C1 | C22 | H1 | 178.8° | 179.9° |
| C2 | C1 | N16 | C17 | 180.0° | 180.0° |
| C1 | C2 | O3 | N4 | 172.4° | 179.9° |
| C1 | C2 | N4 | C5 | 2.4° | 174.9° |
| C1 | C2 | N4 | C9 | 178.5° | 5.1° |
| C2 | C1 | C22 | H1 | 0.0° | 0.1° |
| C2 | C1 | N16 | H13 | 0.0° | 0.0° |
| N16 | C17 | N19 | H14 | 179.8° | 180.0° |
| O18 | C17 | N16 | H13 | 0.5° | 0.1° |
| O18 | C17 | N19 | H14 | 0.1° | 0.0° |
| CL23 | C14 | C15 | C13 | 179.6° | 179.9° |
| CL23 | C14 | C15 | C10 | 179.5° | 180.0° |
| CL23 | C14 | C13 | C24 | 0.4° | 0.1° |
| CL23 | C14 | C13 | C12 | 179.8° | 179.7° |
| CL23 | C14 | C15 | H3 | 0.6° | 0.1° |
| O3 | C2 | N4 | C5 | 170.0° | 5.0° |
| O3 | C2 | N4 | C9 | 9.1° | 175.0° |
| C2 | N4 | C5 | C6 | 119.1° | 128.7° |
| C2 | N4 | C5 | C9 | 179.2° | 180.0° |
| C2 | N4 | C9 | C8 | 122.5° | 129.0° |
| C2 | N4 | C5 | H5 | 121.1° | 111.5° |
| C2 | N4 | C5 | H6 | 0.8° | 8.9° |
| C2 | N4 | C9 | H11 | 117.3° | 9.3° |
| C2 | N4 | C9 | H12 | 2.3° | 111.3° |
| C5 | C6 | N7 | H7 | 120.0° | 120.0° |
| C5 | C6 | N7 | H8 | 120.0° | 119.9° |
| C6 | C5 | N4 | H5 | 119.9° | 119.7° |
| C6 | C5 | N4 | H6 | 119.9° | 119.8° |
| C6 | C5 | N4 | C9 | 60.1° | 51.3° |
| C5 | C6 | N7 | C8 | 55.0° | 63.1° |
| C5 | C6 | N7 | C10 | 156.5° | 172.7° |
| C6 | C5 | H5 | H6 | 120.4° | 120.4° |
| C5 | C6 | H7 | H8 | 119.8° | 120.0° |
| C6 | N7 | C10 | C15 | 0.6° | 180.0° |
| N7 | C6 | C5 | N4 | 57.2° | 53.9° |
| C6 | N7 | C8 | C10 | 148.3° | 124.1° |
| C6 | N7 | C8 | C9 | 51.2° | 63.0° |
| C6 | N7 | C10 | C11 | 179.2° | 0.2° |
| N7 | C6 | C5 | H5 | 62.7° | 65.8° |
| N7 | C6 | C5 | H6 | 177.0° | 173.7° |
| N7 | C6 | H7 | H8 | 119.9° | 120.1° |
| C6 | N7 | C8 | H9 | 69.1° | 176.9° |
| C6 | N7 | C8 | H10 | 171.4° | 56.9° |
| F25 | C24 | C13 | C14 | 57.2° | 59.7° |
| F25 | C24 | C13 | F26 | 119.5° | 120.0° |
| F25 | C24 | C13 | F27 | 121.3° | 120.0° |
| F25 | C24 | C13 | C12 | 123.1° | 120.0° |
| F25 | C24 | F26 | F27 | 114.2° | 120.0° |
| C14 | C15 | C10 | H3 | 180.0° | 179.9° |
| C14 | C15 | C10 | N7 | 179.2° | 180.0° |
| C14 | C15 | C10 | C11 | 0.5° | 0.2° |
| C15 | C14 | C13 | C24 | 179.9° | 180.0° |
| C15 | C14 | C13 | C12 | 0.2° | 0.3° |
| C10 | C15 | C14 | C13 | 0.2° | 0.1° |
| C15 | C10 | N7 | C8 | 147.7° | 55.7° |
| C15 | C10 | N7 | C11 | 178.7° | 179.8° |
| C15 | C10 | C11 | C12 | 0.5° | 0.2° |
| C15 | C10 | C11 | H4 | 179.5° | 180.0° |
| C14 | C13 | C24 | C12 | 179.8° | 179.7° |
| C14 | C13 | C24 | F26 | 62.4° | 179.7° |
| C14 | C13 | C24 | F27 | 178.5° | 60.3° |
| C14 | C13 | C12 | C11 | 0.2° | 0.3° |
| C14 | C13 | C12 | H2 | 179.8° | 179.7° |
| C13 | C14 | C15 | H3 | 179.8° | 180.0° |
| C5 | N4 | C9 | C8 | 56.8° | 51.0° |
| N4 | C5 | H5 | H6 | 120.4° | 120.4° |
| N4 | C5 | C6 | H7 | 62.8° | 66.1° |
| N4 | C5 | C6 | H8 | 177.3° | 173.9° |
| C5 | N4 | C9 | H11 | 63.4° | 170.7° |
| C5 | N4 | C9 | H12 | 177.0° | 68.7° |
| N4 | C9 | C8 | N7 | 50.1° | 53.7° |
| N4 | C9 | C8 | H11 | 120.2° | 119.7° |
| N4 | C9 | C8 | H12 | 120.2° | 119.9° |
| C9 | N4 | C5 | H5 | 59.7° | 68.5° |
| C9 | N4 | C5 | H6 | 180.0° | 171.1° |
| N4 | C9 | C8 | H9 | 70.1° | 173.8° |
| N4 | C9 | C8 | H10 | 170.3° | 66.2° |
| N4 | C9 | H11 | H12 | 119.4° | 120.7° |
| N7 | C8 | C9 | H9 | 120.2° | 120.1° |
| N7 | C8 | C9 | H10 | 120.2° | 119.9° |
| C8 | N7 | C10 | C11 | 33.7° | 124.0° |
| C8 | N7 | C6 | H7 | 65.0° | 56.8° |
| C8 | N7 | C6 | H8 | 175.1° | 176.9° |
| N7 | C8 | H9 | H10 | 119.3° | 120.0° |
| N7 | C8 | C9 | H11 | 70.1° | 173.4° |
| N7 | C8 | C9 | H12 | 170.3° | 66.2° |
| C10 | N7 | C8 | C9 | 160.6° | 172.9° |
| N7 | C10 | C11 | C12 | 179.2° | 180.0° |
| N7 | C10 | C15 | H3 | 0.8° | 0.1° |
| N7 | C10 | C11 | H4 | 0.8° | 0.2° |
| C10 | N7 | C6 | H7 | 83.5° | 67.3° |
| C10 | N7 | C6 | H8 | 36.4° | 52.8° |
| C10 | N7 | C8 | H9 | 79.2° | 52.9° |
| C10 | N7 | C8 | H10 | 40.3° | 67.2° |
| C9 | C8 | H9 | H10 | 119.3° | 120.0° |
| C8 | C9 | H11 | H12 | 119.3° | 120.4° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | C12 | H4 | 180.0° | 179.8° |
| C10 | C11 | C12 | H2 | 179.8° | 180.0° |
| C11 | C10 | C15 | H3 | 179.5° | 179.7° |
| C13 | C24 | F26 | F27 | 122.2° | 120.0° |
| C24 | C13 | C12 | C11 | 179.9° | 180.0° |
| C24 | C13 | C12 | H2 | 0.1° | 0.0° |
| C12 | C13 | C24 | F26 | 117.4° | 0.0° |
| C12 | C13 | C24 | F27 | 1.8° | 120.0° |
| C13 | C12 | C11 | H2 | 180.0° | 180.0° |
| C13 | C12 | C11 | H4 | 179.8° | 179.8° |
| H2 | C12 | C11 | H4 | 0.2° | 0.2° |
| H5 | C5 | C6 | H7 | 177.3° | 174.2° |
| H5 | C5 | C6 | H8 | 57.4° | 54.1° |
| H6 | C5 | C6 | H7 | 57.0° | 53.7° |
| H6 | C5 | C6 | H8 | 62.9° | 66.3° |
| H9 | C8 | C9 | H11 | 169.7° | 66.5° |
| H9 | C8 | C9 | H12 | 50.1° | 53.9° |
| H10 | C8 | C9 | H11 | 50.1° | 53.5° |
| H10 | C8 | C9 | H12 | 69.4° | 173.9° |
