5YJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | C20 | doub | 1.22Å | 1.21Å | |
| C20 | C22 | sing | 1.47Å | 1.44Å | |
| C20 | N19 | sing | 1.35Å | 1.39Å | |
| C22 | C1 | doub | 1.36Å | 1.35Å | |
| N19 | C17 | sing | 1.34Å | 1.37Å | |
| C1 | N16 | sing | 1.38Å | 1.37Å | |
| C1 | C2 | sing | 1.48Å | 1.51Å | |
| C17 | N16 | sing | 1.34Å | 1.37Å | |
| C17 | O18 | doub | 1.22Å | 1.22Å | |
| CL25 | C12 | sing | 1.74Å | 1.77Å | |
| O3 | C2 | doub | 1.22Å | 1.23Å | |
| C2 | N4 | sing | 1.35Å | 1.34Å | |
| C8 | C9 | sing | 1.54Å | 1.52Å | |
| C8 | N7 | sing | 1.47Å | 1.46Å | |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | N4 | sing | 1.47Å | 1.46Å | |
| N4 | C5 | sing | 1.47Å | 1.46Å | |
| N7 | C6 | sing | 1.47Å | 1.47Å | |
| N7 | C10 | sing | 1.40Å | 1.40Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C10 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C23 | sing | 1.51Å | 1.50Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | CL24 | sing | 1.74Å | 1.76Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C23 | H4 | sing | 1.09Å | 1.10Å | |
| C23 | H5 | sing | 1.09Å | 1.10Å | |
| C23 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| N16 | H15 | sing | 0.97Å | 1.00Å | |
| N19 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | C20 | C22 | 125.8° | 120.6° |
| O21 | C20 | N19 | 118.4° | 120.6° |
| C22 | C20 | N19 | 115.8° | 118.8° |
| C20 | C22 | C1 | 118.7° | 118.4° |
| C20 | C22 | H3 | 120.7° | 120.8° |
| C20 | N19 | C17 | 126.7° | 120.4° |
| C20 | N19 | H16 | 116.7° | 119.8° |
| C22 | C1 | N16 | 120.9° | 119.4° |
| C22 | C1 | C2 | 125.6° | 120.3° |
| C1 | C22 | H3 | 120.7° | 120.8° |
| N19 | C17 | N16 | 113.6° | 121.7° |
| N19 | C17 | O18 | 122.8° | 119.1° |
| C17 | N19 | H16 | 116.7° | 119.8° |
| N16 | C1 | C2 | 113.5° | 120.3° |
| C1 | N16 | C17 | 124.4° | 121.2° |
| C1 | N16 | H15 | 117.8° | 119.4° |
| C1 | C2 | O3 | 115.6° | 120.0° |
| C1 | C2 | N4 | 121.0° | 120.1° |
| N16 | C17 | O18 | 123.6° | 119.2° |
| C17 | N16 | H15 | 117.8° | 119.4° |
| CL25 | C12 | C11 | 117.1° | 120.0° |
| CL25 | C12 | C13 | 118.7° | 120.0° |
| O3 | C2 | N4 | 123.3° | 120.0° |
| C2 | N4 | C9 | 121.2° | 120.9° |
| C2 | N4 | C5 | 127.0° | 120.8° |
| C9 | C8 | N7 | 110.6° | 109.3° |
| C8 | C9 | N4 | 110.1° | 108.4° |
| C9 | C8 | H11 | 109.2° | 109.5° |
| C9 | C8 | H12 | 109.2° | 109.5° |
| C8 | C9 | H13 | 109.3° | 109.7° |
| C8 | C9 | H14 | 109.3° | 109.6° |
| C8 | N7 | C6 | 112.3° | 111.3° |
| C8 | N7 | C10 | 118.2° | 111.0° |
| N7 | C8 | H11 | 109.2° | 109.5° |
| N7 | C8 | H12 | 109.2° | 109.5° |
| C12 | C11 | C10 | 119.8° | 120.0° |
| C11 | C12 | C13 | 124.2° | 120.1° |
| C12 | C11 | H1 | 120.1° | 120.1° |
| C11 | C10 | N7 | 123.5° | 120.1° |
| C11 | C10 | C15 | 117.6° | 119.9° |
| C10 | C11 | H1 | 120.1° | 120.0° |
| C12 | C13 | C23 | 124.9° | 119.9° |
| C12 | C13 | C14 | 113.6° | 120.1° |
| C9 | N4 | C5 | 111.8° | 118.2° |
| N4 | C9 | H13 | 109.3° | 109.7° |
| N4 | C9 | H14 | 109.3° | 109.6° |
| N4 | C5 | C6 | 110.9° | 108.7° |
| N4 | C5 | H7 | 109.1° | 109.6° |
| N4 | C5 | H8 | 109.1° | 109.6° |
| C6 | N7 | C10 | 117.9° | 111.0° |
| N7 | C6 | C5 | 110.5° | 109.4° |
| N7 | C6 | H9 | 109.2° | 109.5° |
| N7 | C6 | H10 | 109.2° | 109.5° |
| N7 | C10 | C15 | 118.9° | 120.0° |
| C6 | C5 | H7 | 109.1° | 109.7° |
| C6 | C5 | H8 | 109.1° | 109.6° |
| C5 | C6 | H9 | 109.2° | 109.5° |
| C5 | C6 | H10 | 109.2° | 109.5° |
| C10 | C15 | C14 | 120.2° | 119.9° |
| C10 | C15 | H2 | 119.9° | 120.1° |
| C23 | C13 | C14 | 121.6° | 120.0° |
| C13 | C23 | H4 | 109.5° | 109.5° |
| C13 | C23 | H5 | 109.5° | 109.5° |
| C13 | C23 | H6 | 109.5° | 109.5° |
| C13 | C14 | C15 | 124.6° | 120.1° |
| C13 | C14 | CL24 | 118.5° | 119.9° |
| C15 | C14 | CL24 | 116.9° | 120.0° |
| C14 | C15 | H2 | 119.9° | 120.0° |
| H4 | C23 | H5 | 109.5° | 109.5° |
| H4 | C23 | H6 | 109.5° | 109.4° |
| H5 | C23 | H6 | 109.5° | 109.4° |
| H7 | C5 | H8 | 109.5° | 109.7° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.5° | 109.6° |
| H13 | C9 | H14 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C20 | C22 | N19 | 179.6° | 179.5° |
| O21 | C20 | C22 | C1 | 179.5° | 180.0° |
| O21 | C20 | N19 | C17 | 179.5° | 179.7° |
| O21 | C20 | C22 | H3 | 0.5° | 0.0° |
| O21 | C20 | N19 | H16 | 0.5° | 0.5° |
| C20 | C22 | C1 | H3 | 180.0° | 180.0° |
| C22 | C20 | N19 | C17 | 0.2° | 0.7° |
| C20 | C22 | C1 | N16 | 0.3° | 0.0° |
| C20 | C22 | C1 | C2 | 180.0° | 179.8° |
| C22 | C20 | N19 | H16 | 179.8° | 180.0° |
| N19 | C20 | C22 | C1 | 0.1° | 0.5° |
| C20 | N19 | C17 | H16 | 180.0° | 179.3° |
| C20 | N19 | C17 | N16 | 0.4° | 0.5° |
| C20 | N19 | C17 | O18 | 179.7° | 179.5° |
| N19 | C20 | C22 | H3 | 179.9° | 179.5° |
| C22 | C1 | N16 | C2 | 179.8° | 179.8° |
| C22 | C1 | N16 | C17 | 0.5° | 0.2° |
| C22 | C1 | C2 | O3 | 82.2° | 95.1° |
| C22 | C1 | C2 | N4 | 98.2° | 85.0° |
| C22 | C1 | N16 | H15 | 179.5° | 179.8° |
| N19 | C17 | N16 | C1 | 0.6° | 0.0° |
| N19 | C17 | N16 | O18 | 179.9° | 180.0° |
| N19 | C17 | N16 | H15 | 179.4° | 180.0° |
| C1 | N16 | C17 | H15 | 180.0° | 180.0° |
| C1 | N16 | C17 | O18 | 179.6° | 180.0° |
| N16 | C1 | C2 | O3 | 97.5° | 84.7° |
| N16 | C1 | C2 | N4 | 82.0° | 95.2° |
| N16 | C1 | C22 | H3 | 179.7° | 180.0° |
| C2 | C1 | N16 | C17 | 179.7° | 180.0° |
| C1 | C2 | O3 | N4 | 179.6° | 179.9° |
| C1 | C2 | N4 | C9 | 6.7° | 174.9° |
| C1 | C2 | N4 | C5 | 173.0° | 5.1° |
| C2 | C1 | C22 | H3 | 0.0° | 0.2° |
| C2 | C1 | N16 | H15 | 0.3° | 0.0° |
| N16 | C17 | N19 | H16 | 179.6° | 179.8° |
| O18 | C17 | N16 | H15 | 0.4° | 0.0° |
| O18 | C17 | N19 | H16 | 0.2° | 0.2° |
| CL25 | C12 | C11 | C13 | 179.6° | 180.0° |
| CL25 | C12 | C11 | C10 | 179.8° | 180.0° |
| CL25 | C12 | C13 | C23 | 0.3° | 0.1° |
| CL25 | C12 | C13 | C14 | 179.7° | 180.0° |
| CL25 | C12 | C11 | H1 | 0.2° | 0.0° |
| O3 | C2 | N4 | C9 | 173.8° | 5.2° |
| O3 | C2 | N4 | C5 | 6.6° | 174.8° |
| C2 | N4 | C9 | C8 | 122.9° | 128.9° |
| C2 | N4 | C9 | C5 | 179.7° | 180.0° |
| C2 | N4 | C5 | C6 | 123.6° | 128.9° |
| C2 | N4 | C5 | H7 | 116.2° | 9.1° |
| C2 | N4 | C5 | H8 | 3.4° | 111.3° |
| C2 | N4 | C9 | H13 | 117.0° | 111.4° |
| C2 | N4 | C9 | H14 | 2.9° | 9.3° |
| C9 | C8 | N7 | H11 | 120.2° | 120.0° |
| C9 | C8 | N7 | H12 | 120.2° | 119.9° |
| C8 | C9 | N4 | H13 | 120.1° | 119.7° |
| C8 | C9 | N4 | H14 | 120.1° | 119.6° |
| C8 | C9 | N4 | C5 | 57.4° | 51.1° |
| C9 | C8 | N7 | C6 | 56.1° | 63.2° |
| C9 | C8 | N7 | C10 | 161.5° | 172.7° |
| C9 | C8 | H11 | H12 | 119.4° | 120.1° |
| C8 | C9 | H13 | H14 | 119.7° | 120.5° |
| C8 | N7 | C10 | C11 | 7.1° | 0.2° |
| N7 | C8 | C9 | N4 | 56.4° | 53.9° |
| C8 | N7 | C6 | C10 | 142.6° | 124.1° |
| C8 | N7 | C6 | C5 | 54.9° | 63.1° |
| C8 | N7 | C10 | C15 | 172.2° | 180.0° |
| C8 | N7 | C6 | H9 | 65.3° | 176.9° |
| C8 | N7 | C6 | H10 | 175.0° | 56.9° |
| N7 | C8 | H11 | H12 | 119.5° | 120.1° |
| N7 | C8 | C9 | H13 | 63.7° | 65.9° |
| N7 | C8 | C9 | H14 | 176.5° | 173.5° |
| C12 | C11 | C10 | H1 | 180.0° | 180.0° |
| C12 | C11 | C10 | N7 | 179.3° | 179.8° |
| C12 | C11 | C10 | C15 | 0.1° | 0.0° |
| C11 | C12 | C13 | C23 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C11 | C10 | N7 | C6 | 133.2° | 124.5° |
| C11 | C10 | N7 | C15 | 179.4° | 179.8° |
| C11 | C10 | C15 | C14 | 0.1° | 0.0° |
| C11 | C10 | C15 | H2 | 179.9° | 180.0° |
| C12 | C13 | C23 | C14 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | CL24 | 180.0° | 180.0° |
| C13 | C12 | C11 | H1 | 179.8° | 180.0° |
| C12 | C13 | C23 | H4 | 90.0° | 90.0° |
| C12 | C13 | C23 | H5 | 150.0° | 150.0° |
| C12 | C13 | C23 | H6 | 30.0° | 30.1° |
| C9 | N4 | C5 | C6 | 56.7° | 51.1° |
| C9 | N4 | C5 | H7 | 63.5° | 170.9° |
| C9 | N4 | C5 | H8 | 177.0° | 68.7° |
| N4 | C9 | C8 | H11 | 63.8° | 66.1° |
| N4 | C9 | C8 | H12 | 176.6° | 173.8° |
| N4 | C9 | H13 | H14 | 119.7° | 120.5° |
| N4 | C5 | C6 | N7 | 54.4° | 53.7° |
| N4 | C5 | C6 | H7 | 120.2° | 119.8° |
| N4 | C5 | C6 | H8 | 120.2° | 119.7° |
| N4 | C5 | H7 | H8 | 119.3° | 120.4° |
| N4 | C5 | C6 | H9 | 65.8° | 173.7° |
| N4 | C5 | C6 | H10 | 174.5° | 66.2° |
| C5 | N4 | C9 | H13 | 62.7° | 68.6° |
| C5 | N4 | C9 | H14 | 177.5° | 170.7° |
| N7 | C6 | C5 | H9 | 120.2° | 120.0° |
| N7 | C6 | C5 | H10 | 120.1° | 119.9° |
| C6 | N7 | C10 | C15 | 47.4° | 55.7° |
| N7 | C6 | C5 | H7 | 65.9° | 173.5° |
| N7 | C6 | C5 | H8 | 174.6° | 66.0° |
| N7 | C6 | H9 | H10 | 119.5° | 120.0° |
| C6 | N7 | C8 | H11 | 64.1° | 56.8° |
| C6 | N7 | C8 | H12 | 176.2° | 176.9° |
| C10 | N7 | C6 | C5 | 162.6° | 172.8° |
| N7 | C10 | C15 | C14 | 179.5° | 179.8° |
| N7 | C10 | C11 | H1 | 0.7° | 0.2° |
| N7 | C10 | C15 | H2 | 0.5° | 0.2° |
| C10 | N7 | C6 | H9 | 77.3° | 52.8° |
| C10 | N7 | C6 | H10 | 42.4° | 67.3° |
| C10 | N7 | C8 | H11 | 78.3° | 67.3° |
| C10 | N7 | C8 | H12 | 41.3° | 52.8° |
| C6 | C5 | H7 | H8 | 119.4° | 120.4° |
| C5 | C6 | H9 | H10 | 119.6° | 120.0° |
| C10 | C15 | C14 | C13 | 0.2° | 0.0° |
| C10 | C15 | C14 | H2 | 180.0° | 180.0° |
| C10 | C15 | C14 | CL24 | 179.9° | 180.0° |
| C15 | C10 | C11 | H1 | 180.0° | 180.0° |
| C23 | C13 | C14 | C15 | 179.9° | 179.9° |
| C23 | C13 | C14 | CL24 | 0.0° | 0.1° |
| C13 | C23 | H4 | H5 | 120.0° | 120.0° |
| C13 | C23 | H4 | H6 | 120.0° | 120.1° |
| C13 | C23 | H5 | H6 | 120.0° | 120.0° |
| C13 | C14 | C15 | CL24 | 179.9° | 180.0° |
| C13 | C14 | C15 | H2 | 179.8° | 180.0° |
| C14 | C13 | C23 | H4 | 90.0° | 90.0° |
| C14 | C13 | C23 | H5 | 30.0° | 30.0° |
| C14 | C13 | C23 | H6 | 150.0° | 150.0° |
| CL24 | C14 | C15 | H2 | 0.1° | 0.0° |
| H4 | C23 | H5 | H6 | 120.0° | 119.9° |
| H7 | C5 | C6 | H9 | 174.0° | 66.5° |
| H7 | C5 | C6 | H10 | 54.3° | 53.6° |
| H8 | C5 | C6 | H9 | 54.4° | 54.0° |
| H8 | C5 | C6 | H10 | 65.3° | 174.0° |
| H11 | C8 | C9 | H13 | 176.1° | 174.2° |
| H11 | C8 | C9 | H14 | 56.3° | 53.6° |
| H12 | C8 | C9 | H13 | 56.5° | 54.0° |
| H12 | C8 | C9 | H14 | 63.3° | 66.6° |
