IU1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | sing | 1.55Å | 1.53Å | |
| C19 | C18 | sing | 1.55Å | 1.52Å | |
| C20 | N16 | sing | 1.49Å | 1.48Å | |
| N16 | C15 | sing | 1.47Å | 1.48Å | |
| N16 | C17 | sing | 1.48Å | 1.48Å | |
| C18 | C17 | sing | 1.54Å | 1.53Å | |
| C15 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | O14 | doub | 1.21Å | 1.22Å | |
| C13 | C11 | sing | 1.46Å | 1.50Å | |
| C10 | C11 | sing | 1.47Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.34Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.50Å | Aromatic |
| C9 | C21 | sing | 1.51Å | 1.51Å | |
| C9 | N8 | sing | 1.37Å | 1.34Å | Aromatic |
| C12 | N8 | sing | 1.35Å | 1.33Å | Aromatic |
| C12 | C22 | sing | 1.51Å | 1.51Å | |
| N8 | C5 | sing | 1.40Å | 1.34Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | F1 | sing | 1.35Å | 1.34Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C4 | H19 | sing | 1.08Å | 1.08Å | |
| C3 | H20 | sing | 1.08Å | 1.08Å | |
| C6 | H21 | sing | 1.08Å | 1.08Å | |
| C7 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 105.9° | 103.0° |
| C19 | C20 | N16 | 104.6° | 103.2° |
| C19 | C20 | H4 | 110.7° | 110.7° |
| C19 | C20 | H5 | 110.7° | 110.9° |
| C20 | C19 | H6 | 110.4° | 110.8° |
| C20 | C19 | H7 | 110.4° | 110.7° |
| C19 | C18 | C17 | 105.8° | 105.1° |
| C18 | C19 | H6 | 110.4° | 110.7° |
| C18 | C19 | H7 | 110.3° | 110.7° |
| C19 | C18 | H8 | 110.4° | 110.3° |
| C19 | C18 | H9 | 110.4° | 110.3° |
| C20 | N16 | C15 | 112.7° | 111.0° |
| C20 | N16 | C17 | 105.9° | 105.8° |
| N16 | C20 | H4 | 110.7° | 110.6° |
| N16 | C20 | H5 | 110.7° | 110.6° |
| C15 | N16 | C17 | 113.4° | 111.0° |
| N16 | C15 | C13 | 111.8° | 109.5° |
| N16 | C15 | H1 | 108.9° | 109.5° |
| N16 | C15 | H2 | 108.9° | 109.5° |
| N16 | C17 | C18 | 104.4° | 107.0° |
| N16 | C17 | H10 | 110.7° | 109.9° |
| N16 | C17 | H11 | 110.7° | 109.9° |
| C17 | C18 | H8 | 110.4° | 110.3° |
| C17 | C18 | H9 | 110.4° | 110.4° |
| C18 | C17 | H10 | 110.7° | 109.9° |
| C18 | C17 | H11 | 110.7° | 109.9° |
| C15 | C13 | O14 | 121.7° | 120.0° |
| C15 | C13 | C11 | 116.5° | 120.1° |
| C13 | C15 | H1 | 108.9° | 109.5° |
| C13 | C15 | H2 | 108.9° | 109.5° |
| O14 | C13 | C11 | 121.9° | 120.0° |
| C13 | C11 | C10 | 127.9° | 127.0° |
| C13 | C11 | C12 | 123.4° | 127.1° |
| C11 | C10 | C9 | 105.0° | 106.4° |
| C10 | C11 | C12 | 108.7° | 105.9° |
| C11 | C10 | H12 | 127.5° | 126.8° |
| C10 | C9 | C21 | 116.1° | 125.5° |
| C10 | C9 | N8 | 109.8° | 109.1° |
| C9 | C10 | H12 | 127.5° | 126.8° |
| C11 | C12 | N8 | 102.1° | 108.1° |
| C11 | C12 | C22 | 130.0° | 125.9° |
| C21 | C9 | N8 | 134.0° | 125.4° |
| C9 | C21 | H13 | 109.5° | 109.5° |
| C9 | C21 | H14 | 109.5° | 109.4° |
| C9 | C21 | H15 | 109.5° | 109.4° |
| C9 | N8 | C12 | 114.3° | 110.4° |
| C9 | N8 | C5 | 121.2° | 124.8° |
| N8 | C12 | C22 | 127.9° | 125.9° |
| C12 | N8 | C5 | 124.3° | 124.8° |
| C12 | C22 | H16 | 109.5° | 109.4° |
| C12 | C22 | H17 | 109.5° | 109.5° |
| C12 | C22 | H18 | 109.5° | 109.5° |
| N8 | C5 | C4 | 125.4° | 120.0° |
| N8 | C5 | C6 | 120.0° | 120.0° |
| C5 | C4 | C3 | 123.0° | 119.9° |
| C4 | C5 | C6 | 114.5° | 120.0° |
| C5 | C4 | H19 | 118.5° | 120.1° |
| C4 | C3 | C2 | 120.0° | 120.1° |
| C3 | C4 | H19 | 118.5° | 120.0° |
| C4 | C3 | H20 | 120.0° | 120.0° |
| C5 | C6 | C7 | 123.7° | 119.9° |
| C5 | C6 | H21 | 118.2° | 120.1° |
| C3 | C2 | C7 | 118.7° | 120.1° |
| C3 | C2 | F1 | 121.8° | 120.0° |
| C2 | C3 | H20 | 120.0° | 119.9° |
| C6 | C7 | C2 | 120.0° | 120.1° |
| C7 | C6 | H21 | 118.2° | 120.0° |
| C6 | C7 | H22 | 120.0° | 119.9° |
| C7 | C2 | F1 | 119.5° | 119.9° |
| C2 | C7 | H22 | 120.0° | 120.0° |
| H1 | C15 | H2 | 109.5° | 109.4° |
| H4 | C20 | H5 | 109.5° | 110.6° |
| H6 | C19 | H7 | 109.5° | 110.7° |
| H8 | C18 | H9 | 109.4° | 110.4° |
| H10 | C17 | H11 | 109.5° | 110.1° |
| H13 | C21 | H14 | 109.4° | 109.5° |
| H13 | C21 | H15 | 109.5° | 109.5° |
| H14 | C21 | H15 | 109.5° | 109.5° |
| H16 | C22 | H17 | 109.5° | 109.5° |
| H16 | C22 | H18 | 109.5° | 109.5° |
| H17 | C22 | H18 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | H6 | 119.4° | 118.4° |
| C20 | C19 | C18 | H7 | 119.4° | 118.4° |
| C19 | C20 | N16 | H4 | 119.2° | 118.4° |
| C19 | C20 | N16 | H5 | 119.2° | 118.6° |
| C19 | C20 | N16 | C15 | 160.0° | 159.8° |
| C19 | C20 | N16 | C17 | 35.6° | 39.2° |
| C20 | C19 | C18 | C17 | 1.1° | 22.0° |
| C19 | C20 | H4 | H5 | 122.3° | 123.3° |
| C20 | C19 | H6 | H7 | 121.7° | 123.2° |
| C20 | C19 | C18 | H8 | 118.3° | 140.9° |
| C20 | C19 | C18 | H9 | 120.5° | 97.0° |
| C18 | C19 | C20 | N16 | 20.7° | 37.4° |
| C19 | C18 | C17 | N16 | 22.4° | 1.2° |
| C19 | C18 | C17 | H8 | 119.5° | 118.8° |
| C19 | C18 | C17 | H9 | 119.4° | 119.0° |
| C18 | C19 | C20 | H4 | 98.5° | 155.8° |
| C18 | C19 | C20 | H5 | 139.9° | 81.0° |
| C18 | C19 | H6 | H7 | 121.6° | 123.2° |
| C19 | C18 | H8 | H9 | 121.7° | 122.1° |
| C19 | C18 | C17 | H10 | 96.8° | 118.1° |
| C19 | C18 | C17 | H11 | 141.6° | 120.5° |
| C20 | N16 | C15 | C17 | 120.2° | 117.4° |
| C20 | N16 | C17 | C18 | 36.2° | 25.3° |
| C20 | N16 | C15 | C13 | 164.4° | 72.6° |
| C20 | N16 | C15 | H1 | 75.2° | 47.5° |
| C20 | N16 | C15 | H2 | 44.1° | 167.4° |
| N16 | C20 | H4 | H5 | 122.3° | 122.9° |
| N16 | C20 | C19 | H6 | 98.8° | 81.0° |
| N16 | C20 | C19 | H7 | 140.1° | 155.8° |
| C20 | N16 | C17 | H10 | 83.0° | 94.0° |
| C20 | N16 | C17 | H11 | 155.4° | 144.6° |
| C15 | N16 | C17 | C18 | 160.2° | 145.8° |
| N16 | C15 | C13 | H1 | 120.4° | 120.1° |
| N16 | C15 | C13 | H2 | 120.3° | 120.0° |
| N16 | C15 | C13 | O14 | 4.0° | 0.1° |
| N16 | C15 | C13 | C11 | 175.9° | 179.7° |
| N16 | C15 | H1 | H2 | 118.9° | 119.9° |
| C15 | N16 | C20 | H4 | 40.8° | 81.8° |
| C15 | N16 | C20 | H5 | 80.8° | 41.1° |
| C15 | N16 | C17 | H10 | 41.0° | 26.5° |
| C15 | N16 | C17 | H11 | 80.6° | 94.8° |
| N16 | C17 | C18 | H10 | 119.2° | 119.3° |
| N16 | C17 | C18 | H11 | 119.2° | 119.4° |
| C17 | N16 | C15 | C13 | 75.4° | 170.0° |
| C17 | N16 | C15 | H1 | 45.0° | 69.9° |
| C17 | N16 | C15 | H2 | 164.3° | 49.9° |
| C17 | N16 | C20 | H4 | 83.7° | 157.6° |
| C17 | N16 | C20 | H5 | 154.8° | 79.4° |
| N16 | C17 | C18 | H8 | 97.0° | 117.7° |
| N16 | C17 | C18 | H9 | 141.9° | 120.1° |
| N16 | C17 | H10 | H11 | 122.4° | 121.2° |
| C17 | C18 | C19 | H6 | 120.5° | 96.4° |
| C17 | C18 | C19 | H7 | 118.4° | 140.4° |
| C17 | C18 | H8 | H9 | 121.7° | 122.2° |
| C18 | C17 | H10 | H11 | 122.3° | 121.2° |
| C15 | C13 | O14 | C11 | 179.9° | 179.6° |
| C15 | C13 | C11 | C10 | 8.7° | 0.0° |
| C15 | C13 | C11 | C12 | 171.8° | 179.7° |
| C13 | C15 | H1 | H2 | 118.9° | 120.0° |
| O14 | C13 | C11 | C10 | 171.4° | 179.6° |
| O14 | C13 | C11 | C12 | 8.1° | 0.1° |
| O14 | C13 | C15 | H1 | 124.4° | 120.0° |
| O14 | C13 | C15 | H2 | 116.3° | 120.1° |
| C13 | C11 | C10 | C12 | 179.6° | 179.7° |
| C13 | C11 | C10 | C9 | 180.0° | 180.0° |
| C13 | C11 | C12 | N8 | 179.0° | 179.9° |
| C13 | C11 | C12 | C22 | 0.7° | 0.0° |
| C11 | C13 | C15 | H1 | 55.5° | 59.6° |
| C11 | C13 | C15 | H2 | 63.8° | 60.3° |
| C13 | C11 | C10 | H12 | 0.0° | 0.1° |
| C11 | C10 | C9 | H12 | 180.0° | 179.9° |
| C11 | C10 | C9 | C21 | 179.8° | 180.0° |
| C11 | C10 | C9 | N8 | 1.3° | 0.0° |
| C10 | C11 | C12 | N8 | 0.7° | 0.4° |
| C10 | C11 | C12 | C22 | 179.6° | 179.7° |
| C9 | C10 | C11 | C12 | 0.4° | 0.3° |
| C10 | C9 | C21 | N8 | 178.6° | 180.0° |
| C10 | C9 | N8 | C12 | 1.9° | 0.2° |
| C10 | C9 | N8 | C5 | 177.7° | 180.0° |
| C10 | C9 | C21 | H13 | 89.5° | 89.9° |
| C10 | C9 | C21 | H14 | 150.5° | 150.0° |
| C10 | C9 | C21 | H15 | 30.5° | 30.1° |
| C11 | C12 | N8 | C9 | 1.6° | 0.4° |
| C11 | C12 | N8 | C22 | 179.7° | 179.9° |
| C11 | C12 | N8 | C5 | 177.2° | 179.8° |
| C12 | C11 | C10 | H12 | 179.6° | 179.8° |
| C11 | C12 | C22 | H16 | 90.2° | 90.0° |
| C11 | C12 | C22 | H17 | 149.8° | 150.0° |
| C11 | C12 | C22 | H18 | 29.8° | 30.0° |
| C21 | C9 | N8 | C12 | 179.4° | 179.7° |
| C21 | C9 | N8 | C5 | 3.6° | 0.0° |
| C21 | C9 | C10 | H12 | 0.2° | 0.1° |
| C9 | C21 | H13 | H14 | 120.0° | 120.0° |
| C9 | C21 | H13 | H15 | 120.0° | 120.0° |
| C9 | C21 | H14 | H15 | 120.0° | 119.9° |
| C9 | N8 | C12 | C5 | 175.7° | 179.8° |
| C9 | N8 | C12 | C22 | 178.7° | 179.7° |
| C9 | N8 | C5 | C4 | 96.3° | 114.7° |
| C9 | N8 | C5 | C6 | 83.2° | 65.1° |
| N8 | C9 | C10 | H12 | 178.7° | 179.9° |
| N8 | C9 | C21 | H13 | 89.0° | 90.1° |
| N8 | C9 | C21 | H14 | 30.9° | 30.0° |
| N8 | C9 | C21 | H15 | 150.9° | 149.9° |
| C12 | N8 | C5 | C4 | 88.3° | 65.5° |
| C12 | N8 | C5 | C6 | 92.2° | 114.7° |
| N8 | C12 | C22 | H16 | 90.2° | 89.9° |
| N8 | C12 | C22 | H17 | 29.8° | 30.1° |
| N8 | C12 | C22 | H18 | 149.8° | 150.1° |
| C22 | C12 | N8 | C5 | 3.1° | 0.1° |
| C12 | C22 | H16 | H17 | 120.0° | 120.0° |
| C12 | C22 | H16 | H18 | 120.0° | 120.0° |
| C12 | C22 | H17 | H18 | 120.0° | 120.0° |
| N8 | C5 | C4 | C6 | 179.5° | 179.8° |
| N8 | C5 | C4 | C3 | 179.4° | 179.9° |
| N8 | C5 | C6 | C7 | 179.7° | 180.0° |
| N8 | C5 | C4 | H19 | 0.5° | 0.0° |
| N8 | C5 | C6 | H21 | 0.3° | 0.1° |
| C5 | C4 | C3 | H19 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.5° | 0.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.2° |
| C5 | C4 | C3 | H20 | 179.5° | 180.0° |
| C4 | C5 | C6 | H21 | 179.8° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C4 | C3 | C2 | H20 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 0.7° | 0.3° |
| C4 | C3 | C2 | F1 | 179.7° | 180.0° |
| C5 | C6 | C7 | H21 | 180.0° | 179.9° |
| C5 | C6 | C7 | C2 | 0.1° | 0.1° |
| C6 | C5 | C4 | H19 | 180.0° | 179.8° |
| C5 | C6 | C7 | H22 | 179.9° | 179.9° |
| C3 | C2 | C7 | C6 | 0.4° | 0.3° |
| C3 | C2 | C7 | F1 | 179.6° | 179.7° |
| C2 | C3 | C4 | H19 | 179.5° | 180.0° |
| C3 | C2 | C7 | H22 | 179.6° | 179.7° |
| C6 | C7 | C2 | H22 | 180.0° | 180.0° |
| C6 | C7 | C2 | F1 | 180.0° | 180.0° |
| C7 | C2 | C3 | H20 | 179.3° | 179.7° |
| C2 | C7 | C6 | H21 | 180.0° | 180.0° |
| F1 | C2 | C3 | H20 | 0.3° | 0.0° |
| F1 | C2 | C7 | H22 | 0.0° | 0.0° |
| H4 | C20 | C19 | H6 | 142.0° | 37.4° |
| H4 | C20 | C19 | H7 | 20.9° | 85.8° |
| H5 | C20 | C19 | H6 | 20.5° | 160.6° |
| H5 | C20 | C19 | H7 | 100.7° | 37.3° |
| H6 | C19 | C18 | H8 | 1.1° | 22.4° |
| H6 | C19 | C18 | H9 | 120.0° | 144.6° |
| H7 | C19 | C18 | H8 | 122.2° | 100.8° |
| H7 | C19 | C18 | H9 | 1.1° | 21.4° |
| H8 | C18 | C17 | H10 | 143.8° | 123.0° |
| H8 | C18 | C17 | H11 | 22.2° | 1.7° |
| H9 | C18 | C17 | H10 | 22.7° | 0.9° |
| H9 | C18 | C17 | H11 | 98.9° | 120.5° |
| H13 | C21 | H14 | H15 | 120.0° | 120.0° |
| H16 | C22 | H17 | H18 | 120.0° | 120.0° |
| H19 | C4 | C3 | H20 | 0.5° | 0.1° |
| H21 | C6 | C7 | H22 | 0.1° | 0.0° |
