I2U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | C17 | sing | 1.35Å | 1.51Å | |
| O3 | C11 | sing | 1.35Å | 1.39Å | |
| C17 | O5 | doub | 1.22Å | 1.22Å | |
| C17 | N6 | sing | 1.35Å | 1.47Å | |
| C11 | N6 | sing | 1.37Å | 1.33Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.36Å | Aromatic |
| C21 | S2 | sing | 1.71Å | 1.52Å | Aromatic |
| C21 | C20 | doub | 1.34Å | 1.47Å | Aromatic |
| N6 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| S2 | C18 | sing | 1.76Å | 1.57Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.59Å | Aromatic |
| C18 | C19 | doub | 1.37Å | 1.44Å | Aromatic |
| C18 | C14 | sing | 1.47Å | 1.55Å | |
| C10 | C14 | sing | 1.47Å | 1.53Å | |
| C10 | C8 | sing | 1.48Å | 1.36Å | Aromatic |
| C14 | O4 | doub | 1.22Å | 1.23Å | |
| C9 | C8 | doub | 1.40Å | 1.33Å | Aromatic |
| C9 | C13 | sing | 1.39Å | 1.61Å | Aromatic |
| C8 | C12 | sing | 1.39Å | 1.60Å | Aromatic |
| C13 | C16 | doub | 1.38Å | 1.47Å | Aromatic |
| C12 | C15 | doub | 1.38Å | 1.48Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.48Å | Aromatic |
| C15 | CL1 | sing | 1.74Å | 1.74Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| N7 | H8 | sing | 0.97Å | 1.00Å | |
| N7 | H9 | sing | 0.97Å | 1.00Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N7 | C17 | O5 | 119.2° | 120.0° |
| N7 | C17 | N6 | 119.2° | 120.0° |
| C17 | N7 | H8 | 120.0° | 120.0° |
| C17 | N7 | H9 | 120.0° | 120.0° |
| O3 | C11 | N6 | 125.6° | 125.4° |
| O3 | C11 | C10 | 126.1° | 125.4° |
| C11 | O3 | H1 | 109.5° | 114.0° |
| O5 | C17 | N6 | 121.6° | 120.0° |
| C17 | N6 | C11 | 124.4° | 124.9° |
| C17 | N6 | C9 | 128.0° | 124.9° |
| N6 | C11 | C10 | 108.3° | 109.3° |
| C11 | N6 | C9 | 107.6° | 110.3° |
| C11 | C10 | C14 | 127.6° | 126.8° |
| C11 | C10 | C8 | 107.7° | 106.5° |
| S2 | C21 | C20 | 108.0° | 111.0° |
| C21 | S2 | C18 | 107.8° | 91.6° |
| S2 | C21 | H4 | 126.0° | 124.5° |
| C21 | C20 | C19 | 108.1° | 115.1° |
| C21 | C20 | H3 | 125.9° | 122.5° |
| C20 | C21 | H4 | 126.0° | 124.5° |
| N6 | C9 | C8 | 107.9° | 107.8° |
| N6 | C9 | C13 | 132.4° | 132.8° |
| S2 | C18 | C19 | 107.9° | 109.1° |
| S2 | C18 | C14 | 126.7° | 125.5° |
| C20 | C19 | C18 | 108.1° | 113.3° |
| C19 | C20 | H3 | 125.9° | 122.4° |
| C20 | C19 | H7 | 126.0° | 123.3° |
| C19 | C18 | C14 | 125.4° | 125.4° |
| C18 | C19 | H7 | 125.9° | 123.4° |
| C18 | C14 | C10 | 122.0° | 120.0° |
| C18 | C14 | O4 | 118.9° | 120.0° |
| C14 | C10 | C8 | 124.7° | 126.8° |
| C10 | C14 | O4 | 119.2° | 120.0° |
| C10 | C8 | C9 | 108.4° | 106.2° |
| C10 | C8 | C12 | 130.6° | 133.7° |
| C8 | C9 | C13 | 119.6° | 119.4° |
| C9 | C8 | C12 | 121.0° | 120.1° |
| C9 | C13 | C16 | 120.1° | 120.0° |
| C9 | C13 | H2 | 120.0° | 120.0° |
| C8 | C12 | C15 | 119.7° | 119.7° |
| C8 | C12 | H5 | 120.2° | 120.1° |
| C13 | C16 | C15 | 119.9° | 120.6° |
| C16 | C13 | H2 | 120.0° | 120.0° |
| C13 | C16 | H6 | 120.1° | 119.7° |
| C12 | C15 | C16 | 119.9° | 120.2° |
| C12 | C15 | CL1 | 119.7° | 119.8° |
| C15 | C12 | H5 | 120.2° | 120.2° |
| C16 | C15 | CL1 | 120.4° | 119.9° |
| C15 | C16 | H6 | 120.0° | 119.7° |
| H8 | N7 | H9 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | C17 | O5 | N6 | 180.0° | 180.0° |
| N7 | C17 | N6 | C11 | 0.1° | 90.1° |
| N7 | C17 | N6 | C9 | 180.0° | 89.5° |
| C17 | N7 | H8 | H9 | 179.9° | 180.0° |
| O3 | C11 | N6 | C17 | 0.1° | 0.4° |
| O3 | C11 | N6 | C10 | 179.7° | 179.6° |
| O3 | C11 | N6 | C9 | 180.0° | 180.0° |
| O3 | C11 | C10 | C14 | 0.8° | 0.2° |
| O3 | C11 | C10 | C8 | 180.0° | 180.0° |
| O5 | C17 | N6 | C11 | 179.9° | 90.0° |
| O5 | C17 | N6 | C9 | 0.0° | 90.4° |
| O5 | C17 | N7 | H8 | 0.0° | 0.1° |
| O5 | C17 | N7 | H9 | 180.0° | 180.0° |
| C17 | N6 | C11 | C9 | 179.9° | 179.6° |
| C17 | N6 | C11 | C10 | 179.8° | 180.0° |
| C17 | N6 | C9 | C8 | 179.9° | 179.9° |
| C17 | N6 | C9 | C13 | 0.1° | 0.2° |
| N6 | C17 | N7 | H8 | 180.0° | 180.0° |
| N6 | C17 | N7 | H9 | 0.0° | 0.0° |
| N6 | C11 | C10 | C14 | 179.5° | 179.9° |
| N6 | C11 | C10 | C8 | 0.3° | 0.4° |
| C11 | N6 | C9 | C8 | 0.2° | 0.2° |
| C11 | N6 | C9 | C13 | 180.0° | 179.8° |
| N6 | C11 | O3 | H1 | 180.0° | 94.9° |
| C10 | C11 | N6 | C9 | 0.3° | 0.4° |
| C11 | C10 | C14 | C18 | 81.2° | 95.1° |
| C11 | C10 | C14 | C8 | 179.0° | 179.7° |
| C11 | C10 | C14 | O4 | 99.4° | 84.9° |
| C11 | C10 | C8 | C9 | 0.2° | 0.2° |
| C11 | C10 | C8 | C12 | 179.7° | 179.8° |
| C10 | C11 | O3 | H1 | 0.4° | 85.5° |
| S2 | C21 | C20 | H4 | 180.0° | 179.9° |
| S2 | C21 | C20 | C19 | 0.1° | 0.1° |
| C21 | S2 | C18 | C19 | 0.2° | 0.3° |
| C21 | S2 | C18 | C14 | 179.9° | 179.9° |
| S2 | C21 | C20 | H3 | 179.9° | 179.7° |
| C20 | C21 | S2 | C18 | 0.2° | 0.1° |
| C21 | C20 | C19 | H3 | 180.0° | 179.7° |
| C21 | C20 | C19 | C18 | 0.0° | 0.3° |
| C21 | C20 | C19 | H7 | 180.0° | 179.7° |
| N6 | C9 | C8 | C10 | 0.0° | 0.0° |
| N6 | C9 | C8 | C13 | 179.9° | 180.0° |
| N6 | C9 | C8 | C12 | 179.9° | 180.0° |
| N6 | C9 | C13 | C16 | 180.0° | 180.0° |
| N6 | C9 | C13 | H2 | 0.0° | 0.0° |
| S2 | C18 | C19 | C20 | 0.1° | 0.4° |
| S2 | C18 | C19 | C14 | 179.9° | 179.6° |
| S2 | C18 | C14 | C10 | 0.1° | 4.8° |
| S2 | C18 | C14 | O4 | 179.5° | 175.2° |
| C18 | S2 | C21 | H4 | 179.8° | 179.8° |
| S2 | C18 | C19 | H7 | 179.9° | 179.6° |
| C20 | C19 | C18 | H7 | 180.0° | 180.0° |
| C20 | C19 | C18 | C14 | 180.0° | 180.0° |
| C19 | C20 | C21 | H4 | 179.9° | 180.0° |
| C19 | C18 | C14 | C10 | 179.8° | 174.8° |
| C19 | C18 | C14 | O4 | 0.3° | 5.2° |
| C18 | C19 | C20 | H3 | 180.0° | 180.0° |
| C18 | C14 | C10 | O4 | 179.4° | 180.0° |
| C18 | C14 | C10 | C8 | 99.8° | 85.2° |
| C14 | C18 | C19 | H7 | 0.0° | 0.0° |
| C14 | C10 | C8 | C9 | 179.4° | 180.0° |
| C14 | C10 | C8 | C12 | 0.5° | 0.0° |
| C8 | C10 | C14 | O4 | 79.6° | 94.8° |
| C10 | C8 | C9 | C12 | 179.9° | 180.0° |
| C10 | C8 | C9 | C13 | 179.9° | 180.0° |
| C10 | C8 | C12 | C15 | 180.0° | 180.0° |
| C10 | C8 | C12 | H5 | 0.0° | 0.0° |
| C8 | C9 | C13 | C16 | 0.2° | 0.0° |
| C9 | C8 | C12 | C15 | 0.1° | 0.0° |
| C8 | C9 | C13 | H2 | 179.8° | 180.0° |
| C9 | C8 | C12 | H5 | 179.9° | 180.0° |
| C13 | C9 | C8 | C12 | 0.2° | 0.0° |
| C9 | C13 | C16 | H2 | 180.0° | 180.0° |
| C9 | C13 | C16 | C15 | 0.1° | 0.0° |
| C9 | C13 | C16 | H6 | 179.9° | 179.9° |
| C8 | C12 | C15 | H5 | 180.0° | 179.9° |
| C8 | C12 | C15 | C16 | 0.0° | 0.1° |
| C8 | C12 | C15 | CL1 | 180.0° | 180.0° |
| C13 | C16 | C15 | C12 | 0.0° | 0.1° |
| C13 | C16 | C15 | H6 | 180.0° | 180.0° |
| C13 | C16 | C15 | CL1 | 180.0° | 180.0° |
| C12 | C15 | C16 | CL1 | 180.0° | 179.9° |
| C12 | C15 | C16 | H6 | 180.0° | 179.9° |
| C15 | C16 | C13 | H2 | 180.0° | 180.0° |
| C16 | C15 | C12 | H5 | 180.0° | 180.0° |
| CL1 | C15 | C12 | H5 | 0.0° | 0.1° |
| CL1 | C15 | C16 | H6 | 0.0° | 0.0° |
| H2 | C13 | C16 | H6 | 0.1° | 0.1° |
| H3 | C20 | C21 | H4 | 0.1° | 0.3° |
| H3 | C20 | C19 | H7 | 0.0° | 0.0° |
