I2H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | C6 | sing | 1.38Å | 1.50Å | |
| C25 | C26 | sing | 1.53Å | 1.50Å | |
| C25 | C24 | sing | 1.53Å | 1.50Å | |
| N5 | C6 | sing | 1.33Å | 1.39Å | Aromatic |
| N5 | C3 | doub | 1.32Å | 1.39Å | Aromatic |
| C6 | C8 | doub | 1.40Å | 1.37Å | Aromatic |
| C28 | C27 | doub | 1.33Å | 1.53Å | |
| C28 | C14 | sing | 1.51Å | 1.52Å | |
| C27 | C11 | sing | 1.48Å | 1.51Å | |
| N4 | C3 | sing | 1.38Å | 1.50Å | |
| C26 | C24 | sing | 1.53Å | 1.50Å | |
| C3 | N2 | sing | 1.33Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.43Å | |
| C8 | C1 | sing | 1.38Å | 1.43Å | Aromatic |
| C24 | C14 | sing | 1.53Å | 1.54Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C14 | O13 | sing | 1.43Å | 1.42Å | |
| N2 | C1 | doub | 1.33Å | 1.43Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.48Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.47Å | Aromatic |
| C10 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| O13 | C12 | sing | 1.36Å | 1.35Å | |
| C12 | C15 | sing | 1.38Å | 1.34Å | Aromatic |
| C21 | C18 | sing | 1.39Å | 1.44Å | Aromatic |
| C15 | C18 | doub | 1.39Å | 1.44Å | Aromatic |
| C15 | O16 | sing | 1.36Å | 1.36Å | |
| C18 | O19 | sing | 1.36Å | 1.45Å | |
| C17 | O16 | sing | 1.43Å | 1.33Å | |
| O19 | C20 | sing | 1.43Å | 1.51Å | |
| N7 | H1 | sing | 0.97Å | 1.00Å | |
| N7 | H2 | sing | 0.97Å | 1.00Å | |
| N4 | H3 | sing | 0.97Å | 1.00Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| C28 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H22 | sing | 1.09Å | 1.10Å | |
| C25 | H23 | sing | 1.09Å | 1.10Å | |
| C25 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N7 | C6 | N5 | 119.6° | 120.5° |
| N7 | C6 | C8 | 120.1° | 120.5° |
| C6 | N7 | H1 | 109.5° | 120.0° |
| C6 | N7 | H2 | 109.5° | 120.0° |
| C26 | C25 | C24 | 60.0° | 60.0° |
| C25 | C26 | C24 | 60.0° | 60.0° |
| C25 | C26 | H21 | 120.0° | 117.5° |
| C25 | C26 | H22 | 120.0° | 117.6° |
| C26 | C25 | H23 | 120.0° | 117.5° |
| C26 | C25 | H24 | 120.0° | 117.5° |
| C25 | C24 | C26 | 60.1° | 60.0° |
| C25 | C24 | C14 | 118.1° | 117.5° |
| C25 | C24 | H20 | 116.4° | 117.5° |
| C24 | C25 | H23 | 120.0° | 117.5° |
| C24 | C25 | H24 | 120.0° | 117.5° |
| C6 | N5 | C3 | 121.0° | 120.6° |
| N5 | C6 | C8 | 120.3° | 119.0° |
| N5 | C3 | N4 | 119.7° | 119.2° |
| N5 | C3 | N2 | 120.5° | 121.7° |
| C6 | C8 | C9 | 119.9° | 120.8° |
| C6 | C8 | C1 | 119.6° | 118.5° |
| C27 | C28 | C14 | 112.1° | 120.1° |
| C28 | C27 | C11 | 112.4° | 118.1° |
| C28 | C27 | H15 | 123.8° | 121.0° |
| C27 | C28 | H17 | 123.9° | 119.9° |
| C28 | C14 | C24 | 109.9° | 109.3° |
| C28 | C14 | O13 | 108.0° | 110.6° |
| C14 | C28 | H17 | 124.0° | 120.0° |
| C28 | C14 | H19 | 109.3° | 109.3° |
| C27 | C11 | C10 | 120.0° | 121.5° |
| C27 | C11 | C12 | 120.8° | 118.4° |
| C11 | C27 | H15 | 123.8° | 120.9° |
| N4 | C3 | N2 | 119.8° | 119.1° |
| C3 | N4 | H3 | 109.5° | 120.0° |
| C3 | N4 | H4 | 109.5° | 120.0° |
| C26 | C24 | C14 | 118.7° | 117.5° |
| C26 | C24 | H20 | 116.4° | 117.5° |
| C24 | C26 | H21 | 120.0° | 117.5° |
| C24 | C26 | H22 | 120.0° | 117.5° |
| C3 | N2 | C1 | 119.5° | 120.9° |
| C9 | C8 | C1 | 120.5° | 120.8° |
| C8 | C9 | C10 | 111.6° | 109.5° |
| C8 | C9 | H6 | 108.9° | 109.5° |
| C8 | C9 | H7 | 108.9° | 109.4° |
| C8 | C1 | N2 | 119.1° | 119.3° |
| C8 | C1 | H5 | 120.4° | 120.3° |
| C24 | C14 | O13 | 110.0° | 109.3° |
| C24 | C14 | H19 | 109.1° | 109.2° |
| C14 | C24 | H20 | 115.8° | 115.5° |
| C9 | C10 | C11 | 119.8° | 120.1° |
| C9 | C10 | C21 | 121.7° | 120.2° |
| C10 | C9 | H6 | 108.9° | 109.5° |
| C10 | C9 | H7 | 109.0° | 109.5° |
| C14 | O13 | C12 | 116.2° | 117.1° |
| O13 | C14 | H19 | 110.6° | 109.2° |
| N2 | C1 | H5 | 120.4° | 120.3° |
| C10 | C11 | C12 | 119.2° | 120.1° |
| C11 | C10 | C21 | 118.5° | 119.7° |
| C11 | C12 | O13 | 118.3° | 118.8° |
| C11 | C12 | C15 | 120.6° | 119.8° |
| C10 | C21 | C18 | 120.3° | 120.4° |
| C10 | C21 | H8 | 119.8° | 119.9° |
| O13 | C12 | C15 | 121.1° | 121.4° |
| C12 | C15 | C18 | 120.7° | 119.7° |
| C12 | C15 | O16 | 118.6° | 120.2° |
| C21 | C18 | C15 | 120.7° | 120.3° |
| C21 | C18 | O19 | 119.7° | 119.9° |
| C18 | C21 | H8 | 119.9° | 119.8° |
| C18 | C15 | O16 | 120.6° | 120.1° |
| C15 | C18 | O19 | 119.6° | 119.8° |
| C15 | O16 | C17 | 118.9° | 117.0° |
| C18 | O19 | C20 | 117.7° | 117.0° |
| O16 | C17 | H12 | 109.5° | 109.5° |
| O16 | C17 | H13 | 109.5° | 109.5° |
| O16 | C17 | H14 | 109.5° | 109.5° |
| O19 | C20 | H9 | 109.5° | 109.5° |
| O19 | C20 | H10 | 109.5° | 109.5° |
| O19 | C20 | H11 | 109.5° | 109.5° |
| H1 | N7 | H2 | 109.4° | 120.0° |
| H3 | N4 | H4 | 109.4° | 120.0° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H9 | C20 | H10 | 109.5° | 109.5° |
| H9 | C20 | H11 | 109.5° | 109.5° |
| H10 | C20 | H11 | 109.5° | 109.4° |
| H12 | C17 | H13 | 109.5° | 109.5° |
| H12 | C17 | H14 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.4° | 109.4° |
| H21 | C26 | H22 | 109.5° | 115.5° |
| H23 | C25 | H24 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | C6 | N5 | C8 | 179.8° | 179.7° |
| N7 | C6 | N5 | C3 | 180.0° | 179.9° |
| N7 | C6 | C8 | C9 | 0.1° | 0.1° |
| N7 | C6 | C8 | C1 | 180.0° | 179.8° |
| C6 | N7 | H1 | H2 | 120.0° | 179.9° |
| C26 | C25 | C24 | H23 | 109.4° | 107.5° |
| C26 | C25 | C24 | H24 | 109.4° | 107.5° |
| C25 | C26 | C24 | H21 | 109.5° | 107.5° |
| C25 | C26 | C24 | H22 | 109.5° | 107.6° |
| C26 | C25 | C24 | C14 | 108.7° | 107.5° |
| C26 | C25 | C24 | H20 | 106.7° | 107.5° |
| C25 | C26 | H21 | H22 | 144.7° | 145.8° |
| C26 | C25 | H23 | H24 | 144.7° | 145.7° |
| C25 | C24 | C14 | C28 | 54.3° | 111.2° |
| C25 | C24 | C14 | H20 | 144.9° | 145.6° |
| C25 | C24 | C14 | O13 | 173.1° | 9.9° |
| C25 | C24 | C14 | H19 | 65.4° | 129.3° |
| C24 | C25 | H23 | H24 | 144.8° | 145.7° |
| C6 | N5 | C3 | N4 | 179.8° | 179.9° |
| C6 | N5 | C3 | N2 | 0.3° | 0.1° |
| N5 | C6 | C8 | C9 | 179.9° | 179.7° |
| N5 | C6 | C8 | C1 | 0.2° | 0.5° |
| N5 | C6 | N7 | H1 | 0.0° | 179.8° |
| N5 | C6 | N7 | H2 | 120.0° | 0.1° |
| C3 | N5 | C6 | C8 | 0.2° | 0.3° |
| N5 | C3 | N4 | N2 | 179.9° | 179.9° |
| N5 | C3 | N2 | C1 | 0.4° | 0.1° |
| N5 | C3 | N4 | H3 | 0.0° | 0.1° |
| N5 | C3 | N4 | H4 | 120.0° | 180.0° |
| C6 | C8 | C9 | C1 | 179.9° | 179.7° |
| C6 | C8 | C9 | C10 | 171.0° | 85.0° |
| C6 | C8 | C1 | N2 | 0.3° | 0.6° |
| C8 | C6 | N7 | H1 | 179.9° | 0.1° |
| C8 | C6 | N7 | H2 | 60.2° | 179.8° |
| C6 | C8 | C1 | H5 | 179.7° | 179.7° |
| C6 | C8 | C9 | H6 | 50.7° | 155.0° |
| C6 | C8 | C9 | H7 | 68.7° | 35.0° |
| C27 | C28 | C14 | H17 | 180.0° | 180.0° |
| C28 | C27 | C11 | H15 | 180.0° | 180.0° |
| C27 | C28 | C14 | C24 | 179.8° | 89.0° |
| C27 | C28 | C14 | O13 | 60.3° | 31.3° |
| C28 | C27 | C11 | C10 | 179.1° | 163.7° |
| C28 | C27 | C11 | C12 | 0.7° | 16.3° |
| C27 | C28 | C14 | H19 | 60.1° | 151.5° |
| C14 | C28 | C27 | C11 | 30.3° | 0.7° |
| C28 | C14 | C24 | C26 | 15.0° | 179.9° |
| C28 | C14 | C24 | O13 | 118.7° | 121.1° |
| C28 | C14 | C24 | H19 | 119.8° | 119.5° |
| C28 | C14 | O13 | H19 | 119.5° | 120.3° |
| C28 | C14 | O13 | C12 | 62.5° | 48.1° |
| C14 | C28 | C27 | H15 | 149.7° | 179.4° |
| C28 | C14 | C24 | H20 | 160.8° | 34.4° |
| C27 | C11 | C10 | C9 | 0.2° | 0.0° |
| C27 | C11 | C10 | C12 | 179.9° | 179.9° |
| C27 | C11 | C10 | C21 | 179.8° | 179.7° |
| C27 | C11 | C12 | O13 | 0.2° | 0.1° |
| C27 | C11 | C12 | C15 | 179.9° | 180.0° |
| C11 | C27 | C28 | H17 | 149.8° | 179.4° |
| N4 | C3 | N2 | C1 | 179.7° | 180.0° |
| C3 | N4 | H3 | H4 | 120.0° | 179.9° |
| C26 | C24 | C14 | H20 | 145.8° | 145.7° |
| C26 | C24 | C14 | O13 | 103.8° | 58.8° |
| C26 | C24 | C14 | H19 | 134.8° | 60.6° |
| C24 | C26 | H21 | H22 | 144.8° | 145.6° |
| C3 | N2 | C1 | C8 | 0.4° | 0.3° |
| N2 | C3 | N4 | H3 | 179.9° | 180.0° |
| N2 | C3 | N4 | H4 | 59.9° | 0.1° |
| C3 | N2 | C1 | H5 | 179.6° | 180.0° |
| C8 | C9 | C10 | H6 | 120.3° | 120.0° |
| C8 | C9 | C10 | H7 | 120.3° | 119.9° |
| C9 | C8 | C1 | N2 | 179.8° | 179.7° |
| C8 | C9 | C10 | C11 | 56.5° | 84.8° |
| C8 | C9 | C10 | C21 | 123.9° | 95.0° |
| C9 | C8 | C1 | H5 | 0.2° | 0.0° |
| C8 | C9 | H6 | H7 | 119.0° | 120.0° |
| C1 | C8 | C9 | C10 | 9.1° | 94.8° |
| C8 | C1 | N2 | H5 | 180.0° | 179.7° |
| C1 | C8 | C9 | H6 | 129.4° | 25.3° |
| C1 | C8 | C9 | H7 | 111.2° | 145.3° |
| C24 | C14 | O13 | H19 | 120.5° | 119.4° |
| C24 | C14 | O13 | C12 | 177.5° | 72.2° |
| C24 | C14 | C28 | H17 | 0.2° | 91.0° |
| C14 | C24 | C26 | H21 | 1.7° | 145.0° |
| C14 | C24 | C26 | H22 | 142.8° | 0.1° |
| C14 | C24 | C25 | H23 | 141.9° | 0.0° |
| C14 | C24 | C25 | H24 | 0.8° | 145.0° |
| C9 | C10 | C11 | C21 | 179.6° | 179.7° |
| C9 | C10 | C11 | C12 | 179.9° | 180.0° |
| C9 | C10 | C21 | C18 | 179.9° | 180.0° |
| C10 | C9 | H6 | H7 | 119.0° | 120.0° |
| C9 | C10 | C21 | H8 | 0.1° | 0.0° |
| C14 | O13 | C12 | C11 | 32.5° | 33.7° |
| C14 | O13 | C12 | C15 | 147.5° | 146.4° |
| O13 | C14 | C28 | H17 | 119.7° | 148.7° |
| O13 | C14 | C24 | H20 | 42.1° | 155.5° |
| C10 | C11 | C12 | O13 | 179.7° | 180.0° |
| C10 | C11 | C12 | C15 | 0.3° | 0.0° |
| C11 | C10 | C21 | C18 | 0.3° | 0.3° |
| C11 | C10 | C9 | H6 | 63.8° | 35.2° |
| C11 | C10 | C9 | H7 | 176.9° | 155.3° |
| C11 | C10 | C21 | H8 | 179.6° | 179.7° |
| C10 | C11 | C27 | H15 | 0.9° | 16.4° |
| C12 | C11 | C10 | C21 | 0.3° | 0.2° |
| C11 | C12 | O13 | C15 | 180.0° | 179.9° |
| C11 | C12 | C15 | C18 | 0.2° | 0.3° |
| C11 | C12 | C15 | O16 | 180.0° | 179.9° |
| C12 | C11 | C27 | H15 | 179.3° | 163.7° |
| C10 | C21 | C18 | H8 | 180.0° | 180.0° |
| C10 | C21 | C18 | C15 | 0.3° | 0.0° |
| C10 | C21 | C18 | O19 | 179.8° | 180.0° |
| C21 | C10 | C9 | H6 | 115.8° | 145.0° |
| C21 | C10 | C9 | H7 | 3.6° | 24.9° |
| O13 | C12 | C15 | C18 | 179.8° | 179.8° |
| O13 | C12 | C15 | O16 | 0.0° | 0.0° |
| C12 | O13 | C14 | H19 | 57.0° | 168.3° |
| C12 | C15 | C18 | C21 | 0.2° | 0.3° |
| C12 | C15 | C18 | O16 | 179.8° | 179.8° |
| C12 | C15 | C18 | O19 | 179.9° | 179.7° |
| C12 | C15 | O16 | C17 | 4.7° | 90.0° |
| C21 | C18 | C15 | O19 | 179.9° | 180.0° |
| C21 | C18 | C15 | O16 | 180.0° | 179.9° |
| C21 | C18 | O19 | C20 | 26.4° | 0.0° |
| C18 | C15 | O16 | C17 | 175.1° | 90.3° |
| C15 | C18 | O19 | C20 | 153.7° | 180.0° |
| C15 | C18 | C21 | H8 | 179.7° | 180.0° |
| O16 | C15 | C18 | O19 | 0.1° | 0.1° |
| C15 | O16 | C17 | H12 | 180.0° | 60.1° |
| C15 | O16 | C17 | H13 | 60.0° | 180.0° |
| C15 | O16 | C17 | H14 | 60.0° | 60.0° |
| O19 | C18 | C21 | H8 | 0.2° | 0.0° |
| C18 | O19 | C20 | H9 | 180.0° | 180.0° |
| C18 | O19 | C20 | H10 | 60.0° | 60.0° |
| C18 | O19 | C20 | H11 | 60.0° | 60.0° |
| O16 | C17 | H12 | H13 | 120.0° | 120.0° |
| O16 | C17 | H12 | H14 | 120.0° | 120.0° |
| O16 | C17 | H13 | H14 | 120.0° | 120.0° |
| O19 | C20 | H9 | H10 | 120.0° | 120.0° |
| O19 | C20 | H9 | H11 | 120.0° | 120.0° |
| O19 | C20 | H10 | H11 | 120.0° | 120.0° |
| H9 | C20 | H10 | H11 | 120.0° | 120.0° |
| H12 | C17 | H13 | H14 | 120.0° | 120.0° |
| H15 | C27 | C28 | H17 | 30.2° | 0.6° |
| H17 | C28 | C14 | H19 | 119.9° | 28.5° |
| H19 | C14 | C24 | H20 | 79.4° | 85.1° |
| H20 | C24 | C26 | H21 | 143.9° | 0.1° |
| H20 | C24 | C26 | H22 | 2.8° | 144.9° |
| H20 | C24 | C25 | H23 | 2.7° | 145.0° |
| H20 | C24 | C25 | H24 | 143.9° | 0.1° |
| H21 | C26 | C25 | H23 | 141.1° | 145.1° |
| H21 | C26 | C25 | H24 | 0.0° | 0.1° |
| H22 | C26 | C25 | H23 | 0.0° | 0.1° |
| H22 | C26 | C25 | H24 | 141.0° | 145.1° |
