48I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C22 | doub | 1.35Å | 1.38Å | |
| C23 | C6 | sing | 1.42Å | 1.39Å | |
| O21 | C6 | doub | 1.22Å | 1.33Å | |
| C22 | N2 | sing | 1.37Å | 1.33Å | |
| C6 | N5 | sing | 1.35Å | 1.35Å | |
| N2 | C13 | sing | 1.46Å | 1.45Å | |
| N2 | C20 | sing | 1.35Å | 1.38Å | |
| N5 | C20 | sing | 1.35Å | 1.33Å | |
| N5 | C3 | sing | 1.47Å | 1.46Å | |
| C13 | C11 | sing | 1.51Å | 1.53Å | |
| C20 | O4 | doub | 1.22Å | 1.32Å | |
| C3 | C1 | sing | 1.51Å | 1.54Å | |
| C15 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | O9 | doub | 1.21Å | 1.26Å | |
| C11 | O14 | sing | 1.34Å | 1.25Å | |
| C1 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | CL | sing | 1.74Å | 1.76Å | |
| C8 | N16 | sing | 1.48Å | 1.41Å | |
| N16 | O18 | doub | 1.22Å | 1.22Å | |
| N16 | O17 | sing | 1.22Å | 1.23Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C19 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| O14 | H8 | sing | 0.97Å | 0.95Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C23 | C6 | 118.6° | 119.1° |
| C23 | C22 | N2 | 120.4° | 119.7° |
| C23 | C22 | H9 | 119.8° | 120.1° |
| C22 | C23 | H10 | 120.7° | 120.5° |
| C23 | C6 | O21 | 122.6° | 120.3° |
| C23 | C6 | N5 | 119.4° | 119.4° |
| C6 | C23 | H10 | 120.7° | 120.4° |
| O21 | C6 | N5 | 118.0° | 120.3° |
| C22 | N2 | C13 | 122.0° | 119.7° |
| C22 | N2 | C20 | 120.2° | 120.6° |
| N2 | C22 | H9 | 119.8° | 120.2° |
| C6 | N5 | C20 | 121.3° | 120.2° |
| C6 | N5 | C3 | 119.8° | 119.9° |
| C13 | N2 | C20 | 117.5° | 119.7° |
| N2 | C13 | C11 | 109.2° | 109.5° |
| N2 | C13 | H6 | 109.5° | 109.4° |
| N2 | C13 | H7 | 109.6° | 109.5° |
| N2 | C20 | N5 | 120.0° | 120.9° |
| N2 | C20 | O4 | 118.4° | 119.6° |
| C20 | N5 | C3 | 118.9° | 119.9° |
| N5 | C20 | O4 | 121.6° | 119.5° |
| N5 | C3 | C1 | 111.7° | 109.4° |
| N5 | C3 | H4 | 108.9° | 109.5° |
| N5 | C3 | H5 | 108.9° | 109.4° |
| C13 | C11 | O9 | 119.4° | 120.0° |
| C13 | C11 | O14 | 115.8° | 120.0° |
| C11 | C13 | H6 | 109.5° | 109.5° |
| C11 | C13 | H7 | 109.5° | 109.5° |
| C3 | C1 | C15 | 124.1° | 120.0° |
| C3 | C1 | C7 | 118.1° | 120.0° |
| C1 | C3 | H4 | 108.9° | 109.5° |
| C1 | C3 | H5 | 108.9° | 109.5° |
| C1 | C15 | C19 | 120.1° | 120.0° |
| C15 | C1 | C7 | 117.8° | 120.0° |
| C1 | C15 | H3 | 120.0° | 120.0° |
| C15 | C19 | C10 | 121.2° | 120.0° |
| C15 | C19 | H2 | 119.4° | 120.0° |
| C19 | C15 | H3 | 120.0° | 120.0° |
| O9 | C11 | O14 | 124.8° | 120.0° |
| C11 | O14 | H8 | 109.5° | 117.0° |
| C1 | C7 | C8 | 123.0° | 120.1° |
| C1 | C7 | H1 | 118.5° | 120.0° |
| C19 | C10 | C8 | 119.9° | 120.0° |
| C19 | C10 | CL | 116.1° | 120.0° |
| C10 | C19 | H2 | 119.4° | 120.0° |
| C7 | C8 | C10 | 118.0° | 119.9° |
| C7 | C8 | N16 | 117.8° | 120.0° |
| C8 | C7 | H1 | 118.5° | 119.9° |
| C8 | C10 | CL | 124.1° | 120.0° |
| C10 | C8 | N16 | 124.2° | 120.0° |
| C8 | N16 | O18 | 118.5° | 120.0° |
| C8 | N16 | O17 | 122.1° | 120.0° |
| O18 | N16 | O17 | 119.4° | 120.0° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C23 | C6 | H10 | 180.0° | 179.8° |
| C22 | C23 | C6 | O21 | 178.8° | 180.0° |
| C23 | C22 | N2 | H9 | 180.0° | 180.0° |
| C22 | C23 | C6 | N5 | 0.1° | 0.5° |
| C23 | C22 | N2 | C13 | 176.6° | 180.0° |
| C23 | C22 | N2 | C20 | 2.4° | 0.0° |
| C23 | C6 | O21 | N5 | 178.7° | 179.5° |
| C6 | C23 | C22 | N2 | 2.5° | 0.3° |
| C23 | C6 | N5 | C20 | 2.8° | 0.5° |
| C23 | C6 | N5 | C3 | 179.4° | 179.8° |
| C6 | C23 | C22 | H9 | 177.6° | 179.8° |
| O21 | C6 | N5 | C20 | 178.5° | 180.0° |
| O21 | C6 | N5 | C3 | 0.7° | 0.3° |
| O21 | C6 | C23 | H10 | 1.2° | 0.2° |
| C22 | N2 | C13 | C20 | 174.4° | 179.9° |
| C22 | N2 | C20 | N5 | 0.3° | 0.0° |
| C22 | N2 | C13 | C11 | 97.0° | 89.9° |
| C22 | N2 | C20 | O4 | 180.0° | 180.0° |
| C22 | N2 | C13 | H6 | 22.9° | 30.0° |
| C22 | N2 | C13 | H7 | 143.0° | 150.1° |
| N2 | C22 | C23 | H10 | 177.5° | 179.9° |
| C6 | N5 | C20 | N2 | 3.0° | 0.3° |
| C6 | N5 | C20 | C3 | 177.8° | 179.7° |
| C6 | N5 | C20 | O4 | 177.4° | 179.7° |
| C6 | N5 | C3 | C1 | 84.7° | 90.3° |
| C6 | N5 | C3 | H4 | 155.0° | 149.7° |
| C6 | N5 | C3 | H5 | 35.7° | 29.7° |
| N5 | C6 | C23 | H10 | 179.9° | 179.7° |
| C13 | N2 | C20 | N5 | 174.2° | 180.0° |
| N2 | C13 | C11 | H6 | 119.9° | 119.9° |
| N2 | C13 | C11 | H7 | 120.0° | 120.0° |
| C13 | N2 | C20 | O4 | 5.5° | 0.0° |
| N2 | C13 | C11 | O9 | 5.4° | 0.0° |
| N2 | C13 | C11 | O14 | 175.8° | 180.0° |
| N2 | C13 | H6 | H7 | 120.2° | 120.0° |
| C13 | N2 | C22 | H9 | 3.4° | 0.1° |
| N2 | C20 | N5 | O4 | 179.7° | 180.0° |
| N2 | C20 | N5 | C3 | 179.2° | 180.0° |
| C20 | N2 | C13 | C11 | 77.4° | 90.0° |
| C20 | N2 | C13 | H6 | 162.7° | 150.0° |
| C20 | N2 | C13 | H7 | 42.5° | 30.0° |
| C20 | N2 | C22 | H9 | 177.7° | 180.0° |
| C20 | N5 | C3 | C1 | 97.5° | 90.0° |
| C20 | N5 | C3 | H4 | 22.8° | 30.0° |
| C20 | N5 | C3 | H5 | 142.2° | 150.0° |
| C3 | N5 | C20 | O4 | 0.4° | 0.0° |
| N5 | C3 | C1 | H4 | 120.4° | 120.0° |
| N5 | C3 | C1 | H5 | 120.3° | 119.9° |
| N5 | C3 | C1 | C15 | 7.3° | 90.0° |
| N5 | C3 | C1 | C7 | 171.7° | 90.9° |
| N5 | C3 | H4 | H5 | 119.0° | 120.0° |
| C13 | C11 | O9 | O14 | 178.6° | 180.0° |
| C11 | C13 | H6 | H7 | 120.1° | 120.0° |
| C13 | C11 | O14 | H8 | 178.7° | 180.0° |
| C3 | C1 | C15 | C7 | 178.9° | 179.1° |
| C3 | C1 | C15 | C19 | 179.7° | 180.0° |
| C3 | C1 | C7 | C8 | 179.7° | 179.7° |
| C3 | C1 | C7 | H1 | 0.4° | 0.3° |
| C3 | C1 | C15 | H3 | 0.3° | 0.8° |
| C1 | C3 | H4 | H5 | 119.0° | 120.0° |
| C1 | C15 | C19 | H3 | 180.0° | 179.2° |
| C1 | C15 | C19 | C10 | 0.9° | 0.6° |
| C15 | C1 | C7 | C8 | 1.3° | 0.6° |
| C15 | C1 | C7 | H1 | 178.6° | 179.4° |
| C1 | C15 | C19 | H2 | 179.1° | 179.4° |
| C15 | C1 | C3 | H4 | 127.6° | 150.0° |
| C15 | C1 | C3 | H5 | 113.1° | 30.0° |
| C19 | C15 | C1 | C7 | 1.4° | 0.9° |
| C15 | C19 | C10 | H2 | 180.0° | 180.0° |
| C15 | C19 | C10 | C8 | 0.3° | 0.0° |
| C15 | C19 | C10 | CL | 179.3° | 179.7° |
| O9 | C11 | C13 | H6 | 125.4° | 120.0° |
| O9 | C11 | C13 | H7 | 114.5° | 120.0° |
| O9 | C11 | O14 | H8 | 0.0° | 0.0° |
| O14 | C11 | C13 | H6 | 55.9° | 60.0° |
| O14 | C11 | C13 | H7 | 64.2° | 60.0° |
| C1 | C7 | C8 | H1 | 180.0° | 179.9° |
| C1 | C7 | C8 | C10 | 0.8° | 0.1° |
| C1 | C7 | C8 | N16 | 179.0° | 180.0° |
| C7 | C1 | C15 | H3 | 178.7° | 179.9° |
| C7 | C1 | C3 | H4 | 51.3° | 29.1° |
| C7 | C1 | C3 | H5 | 68.0° | 149.1° |
| C19 | C10 | C8 | C7 | 0.3° | 0.3° |
| C19 | C10 | C8 | CL | 179.6° | 179.7° |
| C19 | C10 | C8 | N16 | 179.5° | 179.7° |
| C10 | C19 | C15 | H3 | 179.1° | 179.8° |
| C7 | C8 | C10 | N16 | 179.8° | 179.9° |
| C7 | C8 | C10 | CL | 179.3° | 180.0° |
| C7 | C8 | N16 | O18 | 9.7° | 0.0° |
| C7 | C8 | N16 | O17 | 169.0° | 179.9° |
| C10 | C8 | N16 | O18 | 170.1° | 180.0° |
| C10 | C8 | N16 | O17 | 11.2° | 0.0° |
| C10 | C8 | C7 | H1 | 179.2° | 180.0° |
| C8 | C10 | C19 | H2 | 179.7° | 180.0° |
| CL | C10 | C8 | N16 | 0.9° | 0.0° |
| CL | C10 | C19 | H2 | 0.7° | 0.3° |
| C8 | N16 | O18 | O17 | 178.7° | 180.0° |
| N16 | C8 | C7 | H1 | 1.0° | 0.1° |
| H2 | C19 | C15 | H3 | 0.9° | 0.2° |
| H9 | C22 | C23 | H10 | 2.4° | 0.0° |
