HIJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C14 | sing | 1.39Å | 1.36Å | |
| N2 | C14 | doub | 1.33Å | 1.33Å | Aromatic |
| N2 | C15 | sing | 1.33Å | 1.34Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.44Å | Aromatic |
| N3 | C15 | sing | 1.39Å | 1.34Å | |
| C15 | N4 | doub | 1.32Å | 1.35Å | Aromatic |
| C12 | O4 | sing | 1.43Å | 1.44Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| C13 | O4 | sing | 1.36Å | 1.38Å | |
| C13 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.50Å | |
| N4 | C16 | sing | 1.33Å | 1.34Å | Aromatic |
| O1 | C1 | doub | 1.21Å | 1.26Å | |
| C16 | C17 | sing | 1.48Å | 1.49Å | |
| C1 | O2 | sing | 1.34Å | 1.24Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C10 | O3 | sing | 1.43Å | 1.44Å | |
| O3 | C9 | sing | 1.36Å | 1.37Å | |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.08Å | 1.08Å | |
| C6 | H17 | sing | 1.08Å | 1.08Å | |
| C7 | H18 | sing | 1.08Å | 1.08Å | |
| C8 | H19 | sing | 1.08Å | 1.08Å | |
| N1 | H20 | sing | 0.97Å | 1.00Å | |
| N1 | H21 | sing | 0.97Å | 1.00Å | |
| N3 | H22 | sing | 0.97Å | 1.00Å | |
| N3 | H23 | sing | 0.97Å | 1.00Å | |
| O2 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C14 | N2 | 117.1° | 120.4° |
| N1 | C14 | C13 | 121.7° | 120.5° |
| C14 | N1 | H20 | 109.5° | 120.0° |
| C14 | N1 | H21 | 109.4° | 120.0° |
| C14 | N2 | C15 | 117.6° | 120.9° |
| N2 | C14 | C13 | 121.1° | 119.1° |
| N2 | C15 | N3 | 116.5° | 119.1° |
| N2 | C15 | N4 | 125.4° | 121.9° |
| C14 | C13 | O4 | 120.0° | 120.8° |
| C14 | C13 | C16 | 117.1° | 118.3° |
| N3 | C15 | N4 | 118.0° | 119.0° |
| C15 | N3 | H22 | 109.5° | 120.0° |
| C15 | N3 | H23 | 109.4° | 119.9° |
| C15 | N4 | C16 | 118.1° | 120.8° |
| O4 | C12 | C11 | 106.1° | 109.5° |
| C12 | O4 | C13 | 118.8° | 117.0° |
| O4 | C12 | H5 | 110.3° | 109.4° |
| O4 | C12 | H6 | 110.3° | 109.5° |
| C12 | C11 | C10 | 113.5° | 109.5° |
| C12 | C11 | H3 | 108.4° | 109.5° |
| C12 | C11 | H4 | 108.5° | 109.5° |
| C11 | C12 | H5 | 110.3° | 109.5° |
| C11 | C12 | H6 | 110.3° | 109.5° |
| O4 | C13 | C16 | 122.9° | 120.9° |
| C13 | C16 | N4 | 120.6° | 119.0° |
| C13 | C16 | C17 | 125.1° | 120.5° |
| C11 | C10 | O3 | 108.5° | 109.5° |
| C11 | C10 | H1 | 109.7° | 109.4° |
| C11 | C10 | H2 | 109.7° | 109.5° |
| C10 | C11 | H3 | 108.5° | 109.5° |
| C10 | C11 | H4 | 108.4° | 109.4° |
| N4 | C16 | C17 | 114.2° | 120.5° |
| O1 | C1 | O2 | 124.1° | 120.0° |
| O1 | C1 | C2 | 118.6° | 120.0° |
| C16 | C17 | C18 | 122.6° | 120.1° |
| C16 | C17 | C22 | 119.3° | 120.1° |
| O2 | C1 | C2 | 117.3° | 120.0° |
| C1 | O2 | H24 | 109.5° | 117.0° |
| C1 | C2 | C3 | 111.5° | 109.5° |
| C1 | C2 | H9 | 109.0° | 109.5° |
| C1 | C2 | H10 | 109.0° | 109.5° |
| C10 | O3 | C9 | 117.9° | 117.0° |
| O3 | C10 | H1 | 109.7° | 109.5° |
| O3 | C10 | H2 | 109.7° | 109.5° |
| O3 | C9 | C4 | 115.2° | 120.1° |
| O3 | C9 | C8 | 123.7° | 120.0° |
| C18 | C17 | C22 | 118.1° | 119.7° |
| C17 | C18 | C19 | 120.6° | 119.9° |
| C17 | C18 | H7 | 119.7° | 120.0° |
| C17 | C22 | C21 | 121.0° | 119.9° |
| C17 | C22 | H13 | 119.5° | 120.0° |
| C2 | C3 | C4 | 113.3° | 109.5° |
| C3 | C2 | H9 | 109.0° | 109.5° |
| C3 | C2 | H10 | 109.0° | 109.4° |
| C2 | C3 | H14 | 108.5° | 109.5° |
| C2 | C3 | H15 | 108.5° | 109.4° |
| C3 | C4 | C9 | 120.3° | 120.0° |
| C3 | C4 | C5 | 122.1° | 120.0° |
| C4 | C3 | H14 | 108.5° | 109.5° |
| C4 | C3 | H15 | 108.5° | 109.4° |
| C18 | C19 | C20 | 120.7° | 120.1° |
| C19 | C18 | H7 | 119.7° | 120.1° |
| C18 | C19 | H8 | 119.7° | 120.0° |
| C22 | C21 | C20 | 120.2° | 120.1° |
| C22 | C21 | H12 | 119.9° | 119.9° |
| C21 | C22 | H13 | 119.5° | 120.1° |
| C4 | C9 | C8 | 121.0° | 119.9° |
| C9 | C4 | C5 | 117.6° | 119.9° |
| C9 | C8 | C7 | 119.6° | 119.9° |
| C9 | C8 | H19 | 120.2° | 120.1° |
| C4 | C5 | C6 | 121.6° | 120.1° |
| C4 | C5 | H16 | 119.2° | 120.0° |
| C19 | C20 | C21 | 119.5° | 120.3° |
| C20 | C19 | H8 | 119.7° | 119.9° |
| C19 | C20 | H11 | 120.2° | 119.8° |
| C8 | C7 | C6 | 120.6° | 120.0° |
| C8 | C7 | H18 | 119.7° | 120.0° |
| C7 | C8 | H19 | 120.2° | 120.0° |
| C21 | C20 | H11 | 120.3° | 119.9° |
| C20 | C21 | H12 | 119.9° | 119.9° |
| C5 | C6 | C7 | 119.6° | 120.1° |
| C6 | C5 | H16 | 119.2° | 119.9° |
| C5 | C6 | H17 | 120.2° | 120.0° |
| C7 | C6 | H17 | 120.2° | 119.9° |
| C6 | C7 | H18 | 119.7° | 120.0° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | C11 | H4 | 109.5° | 109.4° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H9 | C2 | H10 | 109.5° | 109.4° |
| H14 | C3 | H15 | 109.4° | 109.5° |
| H20 | N1 | H21 | 109.5° | 120.0° |
| H22 | N3 | H23 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C14 | N2 | C13 | 179.3° | 179.9° |
| N1 | C14 | N2 | C15 | 179.3° | 179.9° |
| N1 | C14 | C13 | O4 | 1.3° | 0.1° |
| N1 | C14 | C13 | C16 | 178.6° | 179.8° |
| C14 | N1 | H20 | H21 | 120.0° | 179.9° |
| C14 | N2 | C15 | N3 | 179.3° | 180.0° |
| C14 | N2 | C15 | N4 | 0.1° | 0.3° |
| N2 | C14 | C13 | O4 | 179.5° | 179.9° |
| N2 | C14 | C13 | C16 | 2.1° | 0.3° |
| N2 | C14 | N1 | H20 | 0.0° | 180.0° |
| N2 | C14 | N1 | H21 | 120.0° | 0.1° |
| C15 | N2 | C14 | C13 | 1.5° | 0.0° |
| N2 | C15 | N3 | N4 | 179.3° | 179.7° |
| N2 | C15 | N4 | C16 | 0.8° | 0.3° |
| N2 | C15 | N3 | H22 | 0.0° | 179.7° |
| N2 | C15 | N3 | H23 | 120.0° | 0.3° |
| C14 | C13 | O4 | C12 | 75.3° | 86.7° |
| C14 | C13 | O4 | C16 | 177.2° | 179.6° |
| C14 | C13 | C16 | N4 | 1.3° | 0.3° |
| C14 | C13 | C16 | C17 | 178.2° | 179.7° |
| C13 | C14 | N1 | H20 | 179.2° | 0.1° |
| C13 | C14 | N1 | H21 | 60.7° | 180.0° |
| N3 | C15 | N4 | C16 | 179.9° | 180.0° |
| C15 | N3 | H22 | H23 | 120.0° | 180.0° |
| C15 | N4 | C16 | C13 | 0.1° | 0.0° |
| C15 | N4 | C16 | C17 | 179.7° | 180.0° |
| N4 | C15 | N3 | H22 | 179.4° | 0.0° |
| N4 | C15 | N3 | H23 | 60.6° | 180.0° |
| O4 | C12 | C11 | H5 | 119.5° | 119.9° |
| O4 | C12 | C11 | H6 | 119.4° | 120.0° |
| C12 | O4 | C13 | C16 | 107.5° | 92.9° |
| O4 | C12 | C11 | C10 | 70.4° | 180.0° |
| O4 | C12 | C11 | H3 | 169.0° | 60.0° |
| O4 | C12 | C11 | H4 | 50.2° | 60.0° |
| O4 | C12 | H5 | H6 | 121.5° | 120.0° |
| C11 | C12 | O4 | C13 | 179.3° | 175.4° |
| C12 | C11 | C10 | H3 | 120.6° | 120.0° |
| C12 | C11 | C10 | H4 | 120.6° | 120.0° |
| C12 | C11 | C10 | O3 | 64.2° | 180.0° |
| C12 | C11 | C10 | H1 | 176.0° | 60.0° |
| C12 | C11 | C10 | H2 | 55.7° | 60.0° |
| C12 | C11 | H3 | H4 | 118.1° | 120.1° |
| C11 | C12 | H5 | H6 | 121.6° | 120.1° |
| O4 | C13 | C16 | N4 | 178.6° | 179.9° |
| O4 | C13 | C16 | C17 | 1.0° | 0.1° |
| C13 | O4 | C12 | H5 | 59.8° | 55.4° |
| C13 | O4 | C12 | H6 | 61.3° | 64.6° |
| C13 | C16 | N4 | C17 | 179.6° | 179.9° |
| C13 | C16 | C17 | C18 | 62.9° | 42.2° |
| C13 | C16 | C17 | C22 | 119.2° | 138.1° |
| C11 | C10 | O3 | H1 | 119.9° | 119.9° |
| C11 | C10 | O3 | H2 | 119.9° | 120.0° |
| C11 | C10 | O3 | C9 | 173.0° | 180.0° |
| C11 | C10 | H1 | H2 | 120.5° | 120.0° |
| C10 | C11 | H3 | H4 | 118.2° | 119.9° |
| C10 | C11 | C12 | H5 | 49.0° | 60.0° |
| C10 | C11 | C12 | H6 | 170.1° | 60.0° |
| N4 | C16 | C17 | C18 | 117.5° | 137.8° |
| N4 | C16 | C17 | C22 | 60.4° | 42.0° |
| O1 | C1 | O2 | C2 | 179.1° | 179.7° |
| O1 | C1 | C2 | C3 | 63.8° | 0.2° |
| O1 | C1 | C2 | H9 | 56.5° | 120.3° |
| O1 | C1 | C2 | H10 | 175.8° | 119.7° |
| O1 | C1 | O2 | H24 | 0.0° | 0.3° |
| C16 | C17 | C18 | C22 | 177.9° | 179.8° |
| C16 | C17 | C18 | C19 | 178.8° | 180.0° |
| C16 | C17 | C22 | C21 | 179.2° | 179.7° |
| C16 | C17 | C18 | H7 | 1.2° | 0.0° |
| C16 | C17 | C22 | H13 | 0.9° | 0.0° |
| O2 | C1 | C2 | C3 | 117.0° | 180.0° |
| O2 | C1 | C2 | H9 | 122.7° | 60.0° |
| O2 | C1 | C2 | H10 | 3.3° | 60.0° |
| C1 | C2 | C3 | H9 | 120.3° | 120.0° |
| C1 | C2 | C3 | H10 | 120.3° | 120.0° |
| C1 | C2 | C3 | C4 | 174.4° | 180.0° |
| C1 | C2 | H9 | H10 | 119.1° | 120.0° |
| C1 | C2 | C3 | H14 | 53.9° | 60.0° |
| C1 | C2 | C3 | H15 | 65.0° | 60.0° |
| C2 | C1 | O2 | H24 | 179.1° | 180.0° |
| C10 | O3 | C9 | C4 | 177.0° | 180.0° |
| C10 | O3 | C9 | C8 | 1.4° | 0.3° |
| O3 | C10 | H1 | H2 | 120.4° | 120.1° |
| O3 | C10 | C11 | H3 | 56.4° | 60.0° |
| O3 | C10 | C11 | H4 | 175.2° | 60.0° |
| O3 | C9 | C4 | C3 | 1.9° | 0.0° |
| O3 | C9 | C4 | C8 | 178.4° | 179.7° |
| O3 | C9 | C4 | C5 | 179.2° | 179.7° |
| O3 | C9 | C8 | C7 | 179.6° | 179.7° |
| C9 | O3 | C10 | H1 | 67.1° | 60.1° |
| C9 | O3 | C10 | H2 | 53.1° | 60.0° |
| O3 | C9 | C8 | H19 | 0.4° | 0.0° |
| C17 | C18 | C19 | H7 | 180.0° | 180.0° |
| C18 | C17 | C22 | C21 | 1.2° | 0.5° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C17 | C18 | C19 | H8 | 179.9° | 180.0° |
| C18 | C17 | C22 | H13 | 178.8° | 179.8° |
| C22 | C17 | C18 | C19 | 0.9° | 0.3° |
| C17 | C22 | C21 | H13 | 180.0° | 179.7° |
| C17 | C22 | C21 | C20 | 0.7° | 0.5° |
| C22 | C17 | C18 | H7 | 179.1° | 179.8° |
| C17 | C22 | C21 | H12 | 179.2° | 179.7° |
| C2 | C3 | C4 | H14 | 120.6° | 120.1° |
| C2 | C3 | C4 | H15 | 120.6° | 119.9° |
| C2 | C3 | C4 | C9 | 167.8° | 84.8° |
| C2 | C3 | C4 | C5 | 13.4° | 95.0° |
| C3 | C2 | H9 | H10 | 119.1° | 120.0° |
| C2 | C3 | H14 | H15 | 118.3° | 120.0° |
| C3 | C4 | C9 | C5 | 178.9° | 179.8° |
| C3 | C4 | C9 | C8 | 179.7° | 179.7° |
| C3 | C4 | C5 | C6 | 178.9° | 180.0° |
| C4 | C3 | C2 | H9 | 65.3° | 60.0° |
| C4 | C3 | C2 | H10 | 54.1° | 60.0° |
| C4 | C3 | H14 | H15 | 118.2° | 120.0° |
| C3 | C4 | C5 | H16 | 1.1° | 0.1° |
| C18 | C19 | C20 | H8 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.4° | 0.0° |
| C18 | C19 | C20 | H11 | 179.6° | 180.0° |
| C22 | C21 | C20 | C19 | 0.1° | 0.3° |
| C22 | C21 | C20 | H12 | 180.0° | 179.8° |
| C22 | C21 | C20 | H11 | 179.9° | 179.8° |
| C4 | C9 | C8 | C7 | 1.3° | 0.6° |
| C9 | C4 | C5 | C6 | 0.0° | 0.2° |
| C9 | C4 | C3 | H14 | 71.6° | 35.3° |
| C9 | C4 | C3 | H15 | 47.2° | 155.3° |
| C9 | C4 | C5 | H16 | 180.0° | 179.7° |
| C4 | C9 | C8 | H19 | 178.7° | 179.7° |
| C8 | C9 | C4 | C5 | 0.8° | 0.5° |
| C9 | C8 | C7 | H19 | 180.0° | 179.7° |
| C9 | C8 | C7 | C6 | 1.0° | 0.3° |
| C9 | C8 | C7 | H18 | 179.0° | 179.8° |
| C4 | C5 | C6 | H16 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.0° |
| C5 | C4 | C3 | H14 | 107.2° | 144.9° |
| C5 | C4 | C3 | H15 | 134.0° | 25.0° |
| C4 | C5 | C6 | H17 | 179.7° | 180.0° |
| C19 | C20 | C21 | H11 | 180.0° | 180.0° |
| C20 | C19 | C18 | H7 | 179.9° | 180.0° |
| C19 | C20 | C21 | H12 | 179.9° | 180.0° |
| C8 | C7 | C6 | C5 | 0.2° | 0.1° |
| C8 | C7 | C6 | H18 | 180.0° | 179.9° |
| C8 | C7 | C6 | H17 | 179.8° | 179.9° |
| C21 | C20 | C19 | H8 | 179.6° | 180.0° |
| C20 | C21 | C22 | H13 | 179.3° | 179.8° |
| C5 | C6 | C7 | H17 | 180.0° | 180.0° |
| C5 | C6 | C7 | H18 | 179.8° | 180.0° |
| C7 | C6 | C5 | H16 | 179.7° | 179.9° |
| C6 | C7 | C8 | H19 | 179.0° | 180.0° |
| H1 | C10 | C11 | H3 | 63.4° | 60.0° |
| H1 | C10 | C11 | H4 | 55.4° | 180.0° |
| H2 | C10 | C11 | H3 | 176.3° | 180.0° |
| H2 | C10 | C11 | H4 | 64.9° | 60.1° |
| H3 | C11 | C12 | H5 | 71.6° | 179.9° |
| H3 | C11 | C12 | H6 | 49.5° | 60.0° |
| H4 | C11 | C12 | H5 | 169.6° | 59.9° |
| H4 | C11 | C12 | H6 | 69.2° | 180.0° |
| H7 | C18 | C19 | H8 | 0.1° | 0.0° |
| H8 | C19 | C20 | H11 | 0.4° | 0.0° |
| H9 | C2 | C3 | H14 | 174.2° | 180.0° |
| H9 | C2 | C3 | H15 | 55.3° | 60.0° |
| H10 | C2 | C3 | H14 | 66.5° | 60.0° |
| H10 | C2 | C3 | H15 | 174.7° | 179.9° |
| H11 | C20 | C21 | H12 | 0.1° | 0.0° |
| H12 | C21 | C22 | H13 | 0.7° | 0.0° |
| H16 | C5 | C6 | H17 | 0.3° | 0.1° |
| H17 | C6 | C7 | H18 | 0.2° | 0.0° |
| H18 | C7 | C8 | H19 | 1.0° | 0.1° |
