I4A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | O27 | sing | 1.35Å | 1.23Å | |
| O27 | HO27 | sing | 0.97Å | 0.95Å | |
| O26 | C25 | doub | 1.22Å | 1.33Å | |
| C25 | C4 | sing | 1.47Å | 1.49Å | |
| C6 | C4 | doub | 1.40Å | 1.49Å | Aromatic |
| C4 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| N5 | C6 | sing | 1.37Å | 1.36Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.48Å | Aromatic |
| C9 | C7 | sing | 1.46Å | 1.48Å | Aromatic |
| C7 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.34Å | 1.50Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C12 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C14 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C11 | C8 | sing | 1.51Å | 1.50Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| N5 | C8 | sing | 1.37Å | 1.33Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | N5 | sing | 1.47Å | 1.45Å | |
| C16 | C15 | sing | 1.51Å | 1.51Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | C18 | sing | 1.48Å | 1.50Å | |
| C19 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| N24 | C22 | sing | 1.35Å | 1.32Å | |
| C22 | O23 | doub | 1.22Å | 1.23Å | |
| N24 | HN24 | sing | 0.97Å | 1.00Å | |
| N24 | HN2A | sing | 0.97Å | 1.00Å | |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | O27 | HO27 | 109.5° | 117.0° |
| O27 | C25 | O26 | 118.4° | 120.0° |
| O27 | C25 | C4 | 121.1° | 120.0° |
| O26 | C25 | C4 | 120.5° | 120.0° |
| C25 | C4 | C6 | 123.3° | 120.2° |
| C25 | C4 | C1 | 118.9° | 120.2° |
| C6 | C4 | C1 | 117.8° | 119.6° |
| C4 | C6 | N5 | 130.6° | 133.5° |
| C4 | C6 | C7 | 118.3° | 119.3° |
| C4 | C1 | C2 | 122.6° | 120.4° |
| C4 | C1 | H1 | 118.7° | 119.8° |
| N5 | C6 | C7 | 111.1° | 107.3° |
| C6 | N5 | C8 | 109.9° | 110.1° |
| C6 | N5 | C15 | 129.1° | 124.9° |
| C6 | C7 | C9 | 103.9° | 105.9° |
| C6 | C7 | C3 | 119.3° | 120.0° |
| C9 | C7 | C3 | 136.8° | 134.1° |
| C7 | C9 | C8 | 104.1° | 107.2° |
| C7 | C9 | C10 | 131.2° | 126.7° |
| C7 | C3 | C2 | 120.6° | 120.0° |
| C7 | C3 | H3 | 119.7° | 120.0° |
| C8 | C9 | C10 | 124.7° | 126.1° |
| C9 | C8 | C11 | 124.7° | 125.1° |
| C9 | C8 | N5 | 111.0° | 109.5° |
| C9 | C10 | C12 | 110.0° | 109.4° |
| C9 | C10 | H10 | 109.3° | 109.5° |
| C9 | C10 | H10A | 109.2° | 109.5° |
| C12 | C10 | H10 | 109.3° | 109.5° |
| C12 | C10 | H10A | 109.1° | 109.5° |
| C10 | C12 | C14 | 116.4° | 109.4° |
| C10 | C12 | H12 | 107.2° | 109.5° |
| C10 | C12 | H12A | 105.6° | 109.4° |
| H10 | C10 | H10A | 109.9° | 109.5° |
| C14 | C12 | H12 | 107.2° | 109.5° |
| C14 | C12 | H12A | 105.6° | 109.5° |
| C12 | C14 | C13 | 108.3° | 110.5° |
| C12 | C14 | H14 | 109.9° | 109.3° |
| C12 | C14 | H14A | 110.2° | 109.3° |
| H12 | C12 | H12A | 115.0° | 109.5° |
| C13 | C14 | H14 | 109.8° | 109.3° |
| C13 | C14 | H14A | 110.1° | 109.2° |
| C14 | C13 | C11 | 116.4° | 109.7° |
| C14 | C13 | H13 | 107.2° | 109.5° |
| C14 | C13 | H13A | 105.6° | 109.4° |
| H14 | C14 | H14A | 108.6° | 109.3° |
| C11 | C13 | H13 | 107.2° | 109.4° |
| C11 | C13 | H13A | 105.6° | 109.4° |
| C13 | C11 | C8 | 107.9° | 109.5° |
| C13 | C11 | H11 | 110.0° | 109.4° |
| C13 | C11 | H11A | 110.3° | 109.5° |
| H13 | C13 | H13A | 115.2° | 109.4° |
| C8 | C11 | H11 | 110.0° | 109.5° |
| C8 | C11 | H11A | 110.4° | 109.5° |
| C11 | C8 | N5 | 124.3° | 125.4° |
| H11 | C11 | H11A | 108.2° | 109.4° |
| C8 | N5 | C15 | 121.0° | 125.0° |
| C2 | C3 | H3 | 119.7° | 120.0° |
| C3 | C2 | C1 | 121.4° | 120.6° |
| C3 | C2 | H2 | 119.3° | 119.7° |
| C1 | C2 | H2 | 119.3° | 119.7° |
| C2 | C1 | H1 | 118.7° | 119.8° |
| N5 | C15 | C16 | 115.0° | 109.5° |
| N5 | C15 | H15 | 107.7° | 109.4° |
| N5 | C15 | H15A | 106.4° | 109.4° |
| C16 | C15 | H15 | 107.6° | 109.5° |
| C16 | C15 | H15A | 106.4° | 109.5° |
| C15 | C16 | C17 | 116.6° | 120.0° |
| C15 | C16 | C21 | 123.5° | 119.9° |
| H15 | C15 | H15A | 113.9° | 109.5° |
| C17 | C16 | C21 | 119.9° | 120.1° |
| C16 | C17 | C18 | 120.0° | 119.9° |
| C16 | C17 | H17 | 120.0° | 120.1° |
| C16 | C21 | C20 | 119.9° | 120.3° |
| C16 | C21 | H21 | 120.1° | 119.9° |
| C18 | C17 | H17 | 120.0° | 120.1° |
| C17 | C18 | C22 | 119.2° | 120.1° |
| C17 | C18 | C19 | 121.2° | 119.7° |
| C22 | C18 | C19 | 119.6° | 120.2° |
| C18 | C22 | N24 | 116.5° | 120.0° |
| C18 | C22 | O23 | 121.2° | 120.0° |
| C18 | C19 | C20 | 118.5° | 119.9° |
| C18 | C19 | H19 | 120.7° | 120.0° |
| N24 | C22 | O23 | 122.2° | 120.0° |
| C22 | N24 | HN24 | 108.0° | 120.0° |
| C22 | N24 | HN2A | 126.0° | 120.0° |
| HN24 | N24 | HN2A | 126.0° | 120.0° |
| C20 | C19 | H19 | 120.7° | 120.1° |
| C19 | C20 | C21 | 120.5° | 120.1° |
| C19 | C20 | H20 | 119.7° | 119.9° |
| C21 | C20 | H20 | 119.7° | 119.9° |
| C20 | C21 | H21 | 120.1° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O27 | C25 | O26 | C4 | 179.7° | 180.0° |
| O27 | C25 | C4 | C6 | 73.0° | 119.4° |
| O27 | C25 | C4 | C1 | 105.6° | 60.9° |
| HO27 | O27 | C25 | O26 | 0.0° | 0.0° |
| HO27 | O27 | C25 | C4 | 179.7° | 180.0° |
| O26 | C25 | C4 | C6 | 107.3° | 60.6° |
| O26 | C25 | C4 | C1 | 74.1° | 119.1° |
| C25 | C4 | C6 | C1 | 178.6° | 179.7° |
| C25 | C4 | C6 | N5 | 0.6° | 0.2° |
| C25 | C4 | C6 | C7 | 178.4° | 179.9° |
| C25 | C4 | C1 | C2 | 178.5° | 179.7° |
| C25 | C4 | C1 | H1 | 1.6° | 0.0° |
| C4 | C6 | N5 | C7 | 177.9° | 179.9° |
| C4 | C6 | C7 | C9 | 179.4° | 179.9° |
| C4 | C6 | C7 | C3 | 0.2° | 0.1° |
| C4 | C6 | N5 | C8 | 179.9° | 179.7° |
| C6 | C4 | C1 | C2 | 0.2° | 0.6° |
| C6 | C4 | C1 | H1 | 179.8° | 179.7° |
| C4 | C6 | N5 | C15 | 2.2° | 0.4° |
| C1 | C4 | C6 | N5 | 178.0° | 179.9° |
| C1 | C4 | C6 | C7 | 0.2° | 0.2° |
| C4 | C1 | C2 | C3 | 0.2° | 0.7° |
| C4 | C1 | C2 | H1 | 180.0° | 179.7° |
| C4 | C1 | C2 | H2 | 179.8° | 179.6° |
| N5 | C6 | C7 | C9 | 2.4° | 0.2° |
| N5 | C6 | C7 | C3 | 178.4° | 179.9° |
| C6 | N5 | C8 | C9 | 0.8° | 0.5° |
| C6 | N5 | C8 | C11 | 179.0° | 179.3° |
| C6 | N5 | C8 | C15 | 178.1° | 179.9° |
| C6 | N5 | C15 | C16 | 103.4° | 95.3° |
| C6 | N5 | C15 | H15 | 136.6° | 24.7° |
| C6 | N5 | C15 | H15A | 14.1° | 144.7° |
| C6 | C7 | C9 | C3 | 179.1° | 180.0° |
| C6 | C7 | C9 | C8 | 1.8° | 0.1° |
| C6 | C7 | C9 | C10 | 179.7° | 179.3° |
| C7 | C6 | N5 | C8 | 2.0° | 0.4° |
| C6 | C7 | C3 | C2 | 0.2° | 0.0° |
| C6 | C7 | C3 | H3 | 179.8° | 179.9° |
| C7 | C6 | N5 | C15 | 179.9° | 179.5° |
| C7 | C9 | C8 | C10 | 178.6° | 179.4° |
| C7 | C9 | C10 | C12 | 124.0° | 152.9° |
| C7 | C9 | C10 | H10 | 3.9° | 32.9° |
| C7 | C9 | C10 | H10A | 116.3° | 87.1° |
| C7 | C9 | C8 | C11 | 179.5° | 179.4° |
| C7 | C9 | C8 | N5 | 0.8° | 0.4° |
| C9 | C7 | C3 | C2 | 179.1° | 180.0° |
| C9 | C7 | C3 | H3 | 0.9° | 0.1° |
| C3 | C7 | C9 | C8 | 179.2° | 179.9° |
| C3 | C7 | C9 | C10 | 0.7° | 0.8° |
| C7 | C3 | C2 | H3 | 180.0° | 179.9° |
| C7 | C3 | C2 | C1 | 0.2° | 0.4° |
| C7 | C3 | C2 | H2 | 179.8° | 180.0° |
| C8 | C9 | C10 | C12 | 57.9° | 27.8° |
| C8 | C9 | C10 | H10 | 177.9° | 147.8° |
| C8 | C9 | C10 | H10A | 61.9° | 92.1° |
| C9 | C8 | C11 | C13 | 56.9° | 47.0° |
| C9 | C8 | C11 | N5 | 179.7° | 179.8° |
| C9 | C8 | C11 | H11 | 176.9° | 73.0° |
| C9 | C8 | C11 | H11A | 63.7° | 167.0° |
| C9 | C8 | N5 | C15 | 178.8° | 179.4° |
| C9 | C10 | C12 | H10 | 120.0° | 120.0° |
| C9 | C10 | C12 | H10A | 119.8° | 120.0° |
| C9 | C10 | H10 | H10A | 119.8° | 120.0° |
| C9 | C10 | C12 | C14 | 79.5° | 89.0° |
| C9 | C10 | C12 | H12 | 40.5° | 31.0° |
| C9 | C10 | C12 | H12A | 163.6° | 151.0° |
| C10 | C9 | C8 | C11 | 0.9° | 1.2° |
| C10 | C9 | C8 | N5 | 179.4° | 179.0° |
| C12 | C10 | H10 | H10A | 119.8° | 120.0° |
| C10 | C12 | C14 | H12 | 120.0° | 120.0° |
| C10 | C12 | C14 | H12A | 116.8° | 119.9° |
| C10 | C12 | H12 | H12A | 117.1° | 120.0° |
| C10 | C12 | C14 | C13 | 74.4° | 61.4° |
| C10 | C12 | C14 | H14 | 165.6° | 178.4° |
| C10 | C12 | C14 | H14A | 46.1° | 58.9° |
| H10 | C10 | C12 | C14 | 160.5° | 151.0° |
| H10 | C10 | C12 | H12 | 79.5° | 89.0° |
| H10 | C10 | C12 | H12A | 43.6° | 31.0° |
| H10A | C10 | C12 | C14 | 40.2° | 31.0° |
| H10A | C10 | C12 | H12 | 160.2° | 151.0° |
| H10A | C10 | C12 | H12A | 76.6° | 89.0° |
| C14 | C12 | H12 | H12A | 117.2° | 120.0° |
| C12 | C14 | C13 | H14 | 120.0° | 120.2° |
| C12 | C14 | C13 | H14A | 120.5° | 120.2° |
| C12 | C14 | H14 | H14A | 120.5° | 119.5° |
| C12 | C14 | C13 | C11 | 77.7° | 33.5° |
| C12 | C14 | C13 | H13 | 42.3° | 153.7° |
| C12 | C14 | C13 | H13A | 165.6° | 86.5° |
| H12 | C12 | C14 | C13 | 45.6° | 58.6° |
| H12 | C12 | C14 | H14 | 74.4° | 61.6° |
| H12 | C12 | C14 | H14A | 166.1° | 178.9° |
| H12A | C12 | C14 | C13 | 168.8° | 178.7° |
| H12A | C12 | C14 | H14 | 48.8° | 58.4° |
| H12A | C12 | C14 | H14A | 70.7° | 61.1° |
| C13 | C14 | H14 | H14A | 120.5° | 119.5° |
| C14 | C13 | C11 | H13 | 120.0° | 120.1° |
| C14 | C13 | C11 | H13A | 116.8° | 120.0° |
| C14 | C13 | H13 | H13A | 117.1° | 119.9° |
| C14 | C13 | C11 | C8 | 82.8° | 89.1° |
| C14 | C13 | C11 | H11 | 157.2° | 31.0° |
| C14 | C13 | C11 | H11A | 37.8° | 150.9° |
| H14 | C14 | C13 | C11 | 162.3° | 86.7° |
| H14 | C14 | C13 | H13 | 77.7° | 33.4° |
| H14 | C14 | C13 | H13A | 45.6° | 153.3° |
| H14A | C14 | C13 | C11 | 42.8° | 153.8° |
| H14A | C14 | C13 | H13 | 162.8° | 86.1° |
| H14A | C14 | C13 | H13A | 73.9° | 33.8° |
| C11 | C13 | H13 | H13A | 117.1° | 119.8° |
| C13 | C11 | C8 | H11 | 120.0° | 120.0° |
| C13 | C11 | C8 | H11A | 120.6° | 120.0° |
| C13 | C11 | H11 | H11A | 120.6° | 119.9° |
| C13 | C11 | C8 | N5 | 122.8° | 133.2° |
| H13 | C13 | C11 | C8 | 37.2° | 150.8° |
| H13 | C13 | C11 | H11 | 82.9° | 89.2° |
| H13 | C13 | C11 | H11A | 157.8° | 30.8° |
| H13A | C13 | C11 | C8 | 160.4° | 31.0° |
| H13A | C13 | C11 | H11 | 40.4° | 151.0° |
| H13A | C13 | C11 | H11A | 78.9° | 89.1° |
| C8 | C11 | H11 | H11A | 120.7° | 120.0° |
| C11 | C8 | N5 | C15 | 0.9° | 0.8° |
| H11 | C11 | C8 | N5 | 2.8° | 106.8° |
| H11A | C11 | C8 | N5 | 116.6° | 13.2° |
| C8 | N5 | C15 | C16 | 74.2° | 84.6° |
| C8 | N5 | C15 | H15 | 45.7° | 155.4° |
| C8 | N5 | C15 | H15A | 168.2° | 35.4° |
| C3 | C2 | C1 | H2 | 180.0° | 179.7° |
| C3 | C2 | C1 | H1 | 179.7° | 179.6° |
| H3 | C3 | C2 | C1 | 179.8° | 179.7° |
| H3 | C3 | C2 | H2 | 0.2° | 0.0° |
| H2 | C2 | C1 | H1 | 0.2° | 0.0° |
| N5 | C15 | C16 | H15 | 120.0° | 120.0° |
| N5 | C15 | C16 | H15A | 117.6° | 120.0° |
| N5 | C15 | H15 | H15A | 117.8° | 119.9° |
| N5 | C15 | C16 | C17 | 152.7° | 94.3° |
| N5 | C15 | C16 | C21 | 27.6° | 86.0° |
| C16 | C15 | H15 | H15A | 117.7° | 120.1° |
| C15 | C16 | C17 | C21 | 179.8° | 179.6° |
| C15 | C16 | C17 | C18 | 179.1° | 179.9° |
| C15 | C16 | C17 | H17 | 0.9° | 0.1° |
| C15 | C16 | C21 | C20 | 179.4° | 179.8° |
| C15 | C16 | C21 | H21 | 0.6° | 0.3° |
| H15 | C15 | C16 | C17 | 32.7° | 25.6° |
| H15 | C15 | C16 | C21 | 147.5° | 154.0° |
| H15A | C15 | C16 | C17 | 89.8° | 145.7° |
| H15A | C15 | C16 | C21 | 90.0° | 33.9° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C22 | 178.3° | 180.0° |
| C16 | C17 | C18 | C19 | 1.3° | 0.0° |
| C17 | C16 | C21 | C20 | 0.4° | 0.6° |
| C17 | C16 | C21 | H21 | 179.6° | 180.0° |
| C21 | C16 | C17 | C18 | 1.1° | 0.3° |
| C21 | C16 | C17 | H17 | 178.9° | 179.7° |
| C16 | C21 | C20 | C19 | 1.8° | 0.6° |
| C16 | C21 | C20 | H21 | 180.0° | 179.4° |
| C16 | C21 | C20 | H20 | 178.2° | 179.7° |
| C17 | C18 | C22 | C19 | 179.6° | 180.0° |
| C17 | C18 | C22 | N24 | 160.6° | 180.0° |
| C17 | C18 | C22 | O23 | 16.5° | 0.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| H17 | C17 | C18 | C22 | 1.7° | 0.0° |
| H17 | C17 | C18 | C19 | 178.7° | 180.0° |
| C18 | C22 | N24 | O23 | 177.1° | 180.0° |
| C18 | C22 | N24 | HN24 | 180.0° | 0.0° |
| C18 | C22 | N24 | HN2A | 0.0° | 180.0° |
| C22 | C18 | C19 | C20 | 179.6° | 180.0° |
| C22 | C18 | C19 | H19 | 0.4° | 0.0° |
| C19 | C18 | C22 | N24 | 19.0° | 0.0° |
| C19 | C18 | C22 | O23 | 163.9° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 1.6° | 0.3° |
| C18 | C19 | C20 | H20 | 178.4° | 180.0° |
| C22 | N24 | HN24 | HN2A | 180.0° | 180.0° |
| O23 | C22 | N24 | HN24 | 2.9° | 179.9° |
| O23 | C22 | N24 | HN2A | 177.1° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.8° |
| C19 | C20 | C21 | H21 | 178.2° | 180.0° |
| H19 | C19 | C20 | C21 | 178.4° | 179.7° |
| H19 | C19 | C20 | H20 | 1.6° | 0.1° |
| H20 | C20 | C21 | H21 | 1.8° | 0.2° |
