HK5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | doub | 1.35Å | 1.39Å | Aromatic |
| C10 | N2 | sing | 1.34Å | 1.40Å | Aromatic |
| C1 | O | sing | 1.43Å | 1.41Å | |
| C9 | N1 | sing | 1.37Å | 1.40Å | Aromatic |
| N2 | C11 | doub | 1.30Å | 1.35Å | Aromatic |
| O | C2 | sing | 1.36Å | 1.37Å | |
| C3 | C2 | doub | 1.38Å | 1.43Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| N1 | C11 | sing | 1.35Å | 1.39Å | Aromatic |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| C2 | C7 | sing | 1.39Å | 1.42Å | Aromatic |
| N3 | C14 | doub | 1.32Å | 1.37Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.36Å | Aromatic |
| C4 | C14 | sing | 1.49Å | 1.42Å | |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| N4 | C15 | sing | 1.36Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C7 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C12 | sing | 1.51Å | 1.52Å | |
| C13 | C15 | doub | 1.36Å | 1.42Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| C15 | C16 | sing | 1.48Å | 1.47Å | |
| C17 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.37Å | 1.39Å | Aromatic |
| C16 | C21 | sing | 1.40Å | 1.42Å | Aromatic |
| C18 | C19 | doub | 1.40Å | 1.41Å | Aromatic |
| C21 | C20 | doub | 1.37Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| C19 | C22 | sing | 1.43Å | 1.41Å | |
| C22 | N5 | trip | 1.14Å | 1.14Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| N4 | H1 | sing | 0.97Å | 1.00Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | N2 | 110.4° | 108.0° |
| C10 | C9 | N1 | 105.7° | 106.8° |
| C9 | C10 | H10 | 124.8° | 126.0° |
| C10 | C9 | H9 | 127.2° | 126.6° |
| C10 | N2 | C11 | 105.9° | 109.3° |
| N2 | C10 | H10 | 124.8° | 126.0° |
| C1 | O | C2 | 120.2° | 117.0° |
| O | C1 | H4 | 109.5° | 109.4° |
| O | C1 | H2 | 109.5° | 109.5° |
| O | C1 | H3 | 109.4° | 109.5° |
| C9 | N1 | C11 | 107.5° | 107.2° |
| C9 | N1 | C8 | 125.5° | 126.4° |
| N1 | C9 | H9 | 127.1° | 126.6° |
| N2 | C11 | N1 | 110.5° | 108.7° |
| N2 | C11 | H11 | 124.7° | 125.6° |
| O | C2 | C3 | 124.3° | 120.0° |
| O | C2 | C7 | 114.5° | 119.9° |
| C2 | C3 | C4 | 117.6° | 119.9° |
| C3 | C2 | C7 | 121.2° | 120.1° |
| C2 | C3 | H5 | 121.2° | 120.0° |
| C3 | C4 | C14 | 130.5° | 131.0° |
| C3 | C4 | C5 | 122.7° | 119.5° |
| C4 | C3 | H5 | 121.2° | 120.1° |
| C11 | N1 | C8 | 127.0° | 126.4° |
| N1 | C11 | H11 | 124.8° | 125.7° |
| N1 | C8 | C7 | 109.6° | 109.5° |
| N1 | C8 | H8 | 109.4° | 109.5° |
| N1 | C8 | H7 | 109.4° | 109.5° |
| C2 | C7 | C8 | 121.3° | 120.0° |
| C2 | C7 | C6 | 119.4° | 120.0° |
| C14 | N3 | N4 | 109.8° | 108.5° |
| N3 | C14 | C4 | 140.1° | 142.8° |
| N3 | C14 | C13 | 108.7° | 108.0° |
| N3 | N4 | C15 | 107.7° | 108.0° |
| N3 | N4 | H1 | 126.2° | 126.0° |
| C14 | C4 | C5 | 106.8° | 109.5° |
| C4 | C14 | C13 | 111.1° | 109.2° |
| C4 | C5 | C6 | 119.8° | 120.3° |
| C4 | C5 | C12 | 111.1° | 107.7° |
| C14 | C13 | C15 | 105.4° | 108.1° |
| C14 | C13 | C12 | 109.6° | 107.4° |
| N4 | C15 | C13 | 108.4° | 107.4° |
| N4 | C15 | C16 | 121.9° | 126.3° |
| C15 | N4 | H1 | 126.2° | 126.0° |
| C8 | C7 | C6 | 119.3° | 120.0° |
| C7 | C8 | H8 | 109.4° | 109.4° |
| C7 | C8 | H7 | 109.4° | 109.5° |
| C7 | C6 | C5 | 119.2° | 120.1° |
| C7 | C6 | H6 | 120.4° | 120.0° |
| C6 | C5 | C12 | 129.0° | 132.0° |
| C5 | C6 | H6 | 120.4° | 119.9° |
| C5 | C12 | C13 | 101.4° | 106.1° |
| C5 | C12 | H13 | 111.5° | 110.0° |
| C5 | C12 | H12 | 111.5° | 110.2° |
| C15 | C13 | C12 | 144.9° | 144.5° |
| C13 | C15 | C16 | 129.6° | 126.3° |
| C13 | C12 | H13 | 111.4° | 110.1° |
| C13 | C12 | H12 | 111.5° | 110.2° |
| C15 | C16 | C17 | 121.9° | 120.0° |
| C15 | C16 | C21 | 119.0° | 120.0° |
| C16 | C17 | C18 | 119.9° | 120.0° |
| C17 | C16 | C21 | 119.2° | 120.0° |
| C16 | C17 | H14 | 120.0° | 120.0° |
| C17 | C18 | C19 | 119.5° | 120.0° |
| C17 | C18 | H15 | 120.2° | 120.0° |
| C18 | C17 | H14 | 120.1° | 120.0° |
| C16 | C21 | C20 | 120.6° | 120.0° |
| C16 | C21 | H17 | 119.7° | 120.0° |
| C18 | C19 | C20 | 121.3° | 119.9° |
| C18 | C19 | C22 | 120.8° | 120.0° |
| C19 | C18 | H15 | 120.3° | 120.0° |
| C21 | C20 | C19 | 119.4° | 120.0° |
| C21 | C20 | H16 | 120.3° | 120.0° |
| C20 | C21 | H17 | 119.7° | 120.0° |
| C20 | C19 | C22 | 117.8° | 120.1° |
| C19 | C20 | H16 | 120.3° | 120.0° |
| C19 | C22 | N5 | 179.4° | 180.0° |
| H13 | C12 | H12 | 109.5° | 110.1° |
| H4 | C1 | H2 | 109.4° | 109.5° |
| H4 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H8 | C8 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | N2 | H10 | 180.0° | 179.6° |
| C10 | C9 | N1 | H9 | 180.0° | 179.6° |
| C9 | C10 | N2 | C11 | 0.6° | 0.3° |
| C10 | C9 | N1 | C11 | 1.2° | 0.4° |
| C10 | C9 | N1 | C8 | 176.7° | 179.8° |
| N2 | C10 | C9 | N1 | 0.4° | 0.4° |
| C10 | N2 | C11 | N1 | 1.4° | 0.0° |
| C10 | N2 | C11 | H11 | 178.7° | 179.9° |
| N2 | C10 | C9 | H9 | 179.6° | 180.0° |
| C1 | O | C2 | C3 | 1.8° | 0.0° |
| C1 | O | C2 | C7 | 179.5° | 180.0° |
| O | C1 | H4 | H2 | 120.0° | 120.0° |
| O | C1 | H4 | H3 | 120.0° | 120.0° |
| O | C1 | H2 | H3 | 120.0° | 120.0° |
| C9 | N1 | C11 | N2 | 1.6° | 0.2° |
| C9 | N1 | C11 | C8 | 177.9° | 179.7° |
| C9 | N1 | C8 | C7 | 84.8° | 90.3° |
| C9 | N1 | C8 | H8 | 155.2° | 149.8° |
| C9 | N1 | C8 | H7 | 35.2° | 29.8° |
| C9 | N1 | C11 | H11 | 178.4° | 179.8° |
| N1 | C9 | C10 | H10 | 179.6° | 180.0° |
| N2 | C11 | N1 | H11 | 180.0° | 180.0° |
| N2 | C11 | N1 | C8 | 176.2° | 180.0° |
| C11 | N2 | C10 | H10 | 179.4° | 179.9° |
| O | C2 | C3 | C7 | 177.6° | 179.9° |
| O | C2 | C3 | C4 | 176.8° | 180.0° |
| O | C2 | C7 | C8 | 3.2° | 0.0° |
| O | C2 | C7 | C6 | 177.2° | 179.9° |
| O | C2 | C3 | H5 | 3.2° | 0.0° |
| C2 | O | C1 | H4 | 180.0° | 60.0° |
| C2 | O | C1 | H2 | 60.0° | 60.0° |
| C2 | O | C1 | H3 | 60.0° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C2 | C3 | C4 | C14 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C7 | C8 | 178.9° | 180.0° |
| C3 | C2 | C7 | C6 | 0.6° | 0.1° |
| C4 | C3 | C2 | C7 | 0.8° | 0.1° |
| C3 | C4 | C14 | N3 | 5.0° | 0.0° |
| C3 | C4 | C14 | C5 | 179.9° | 180.0° |
| C3 | C4 | C14 | C13 | 178.8° | 179.8° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C3 | C4 | C5 | C12 | 177.3° | 179.8° |
| C11 | N1 | C8 | C7 | 92.7° | 90.0° |
| C11 | N1 | C8 | H8 | 27.3° | 29.9° |
| C11 | N1 | C8 | H7 | 147.3° | 150.0° |
| C11 | N1 | C9 | H9 | 178.8° | 180.0° |
| N1 | C8 | C7 | C2 | 89.5° | 85.1° |
| N1 | C8 | C7 | H8 | 120.0° | 120.0° |
| N1 | C8 | C7 | H7 | 120.0° | 120.0° |
| N1 | C8 | C7 | C6 | 90.9° | 95.0° |
| N1 | C8 | H8 | H7 | 120.0° | 120.0° |
| C8 | N1 | C11 | H11 | 3.8° | 0.1° |
| C8 | N1 | C9 | H9 | 3.3° | 0.2° |
| C2 | C7 | C8 | C6 | 179.6° | 179.9° |
| C2 | C7 | C6 | C5 | 0.2° | 0.2° |
| C7 | C2 | C3 | H5 | 179.2° | 180.0° |
| C2 | C7 | C6 | H6 | 179.8° | 179.9° |
| C2 | C7 | C8 | H8 | 150.5° | 155.0° |
| C2 | C7 | C8 | H7 | 30.5° | 35.0° |
| N3 | C14 | C4 | C13 | 176.2° | 179.8° |
| N3 | C14 | C4 | C5 | 174.9° | 180.0° |
| C14 | N3 | N4 | C15 | 0.2° | 0.0° |
| N3 | C14 | C13 | C15 | 0.6° | 0.4° |
| N3 | C14 | C13 | C12 | 178.1° | 180.0° |
| C14 | N3 | N4 | H1 | 179.8° | 180.0° |
| N4 | N3 | C14 | C4 | 176.0° | 180.0° |
| N4 | N3 | C14 | C13 | 0.3° | 0.2° |
| N3 | N4 | C15 | H1 | 180.0° | 180.0° |
| N3 | N4 | C15 | C13 | 0.6° | 0.3° |
| N3 | N4 | C15 | C16 | 177.3° | 180.0° |
| C14 | C4 | C5 | C6 | 179.3° | 180.0° |
| C14 | C4 | C5 | C12 | 2.8° | 0.2° |
| C4 | C14 | C13 | C15 | 176.8° | 179.8° |
| C4 | C14 | C13 | C12 | 0.7° | 0.2° |
| C14 | C4 | C3 | H5 | 0.0° | 0.0° |
| C5 | C4 | C14 | C13 | 1.3° | 0.2° |
| C4 | C5 | C6 | C7 | 0.8° | 0.1° |
| C4 | C5 | C6 | C12 | 177.5° | 179.8° |
| C4 | C5 | C12 | C13 | 3.0° | 0.1° |
| C5 | C4 | C3 | H5 | 179.8° | 180.0° |
| C4 | C5 | C12 | H13 | 115.6° | 119.0° |
| C4 | C5 | C12 | H12 | 121.7° | 119.4° |
| C4 | C5 | C6 | H6 | 179.2° | 180.0° |
| C14 | C13 | C15 | N4 | 0.8° | 0.4° |
| C14 | C13 | C12 | C5 | 2.2° | 0.1° |
| C14 | C13 | C15 | C12 | 175.9° | 179.3° |
| C14 | C13 | C15 | C16 | 176.9° | 179.8° |
| C14 | C13 | C12 | H13 | 116.5° | 119.2° |
| C14 | C13 | C12 | H12 | 120.9° | 119.2° |
| N4 | C15 | C13 | C16 | 177.7° | 179.8° |
| N4 | C15 | C13 | C12 | 176.6° | 179.7° |
| N4 | C15 | C16 | C17 | 1.9° | 45.0° |
| N4 | C15 | C16 | C21 | 179.2° | 135.2° |
| C8 | C7 | C6 | C5 | 179.7° | 179.9° |
| C8 | C7 | C6 | H6 | 0.3° | 0.0° |
| C7 | C8 | H8 | H7 | 120.0° | 120.0° |
| C7 | C6 | C5 | H6 | 180.0° | 179.9° |
| C7 | C6 | C5 | C12 | 176.8° | 179.7° |
| C6 | C7 | C8 | H8 | 29.1° | 24.9° |
| C6 | C7 | C8 | H7 | 149.1° | 145.0° |
| C6 | C5 | C12 | C13 | 179.2° | 179.9° |
| C6 | C5 | C12 | H13 | 62.1° | 60.8° |
| C6 | C5 | C12 | H12 | 60.5° | 60.8° |
| C5 | C12 | C13 | C15 | 173.6° | 179.4° |
| C5 | C12 | C13 | H13 | 118.7° | 119.1° |
| C5 | C12 | C13 | H12 | 118.7° | 119.3° |
| C5 | C12 | H13 | H12 | 123.8° | 121.7° |
| C12 | C5 | C6 | H6 | 3.2° | 0.2° |
| C13 | C15 | C16 | C17 | 175.4° | 135.3° |
| C13 | C15 | C16 | C21 | 3.5° | 44.5° |
| C13 | C15 | N4 | H1 | 179.3° | 179.8° |
| C15 | C13 | C12 | H13 | 67.7° | 61.5° |
| C15 | C13 | C12 | H12 | 54.9° | 60.1° |
| C12 | C13 | C15 | C16 | 1.0° | 0.5° |
| C13 | C12 | H13 | H12 | 123.8° | 121.7° |
| C15 | C16 | C17 | C21 | 178.9° | 179.8° |
| C15 | C16 | C17 | C18 | 177.5° | 180.0° |
| C15 | C16 | C21 | C20 | 177.9° | 179.7° |
| C15 | C16 | C17 | H14 | 2.5° | 0.1° |
| C15 | C16 | C21 | H17 | 2.1° | 0.3° |
| C16 | C15 | N4 | H1 | 2.8° | 0.0° |
| C16 | C17 | C18 | H14 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.9° | 0.1° |
| C17 | C16 | C21 | C20 | 1.0° | 0.4° |
| C16 | C17 | C18 | H15 | 179.1° | 180.0° |
| C17 | C16 | C21 | H17 | 179.0° | 179.9° |
| C18 | C17 | C16 | C21 | 1.4° | 0.2° |
| C17 | C18 | C19 | H15 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C17 | C18 | C19 | C22 | 179.2° | 179.7° |
| C16 | C21 | C20 | H17 | 180.0° | 179.5° |
| C16 | C21 | C20 | C19 | 0.2° | 0.5° |
| C21 | C16 | C17 | H14 | 178.6° | 179.7° |
| C16 | C21 | C20 | H16 | 179.8° | 179.5° |
| C18 | C19 | C20 | C21 | 0.3° | 0.2° |
| C18 | C19 | C20 | C22 | 179.3° | 179.7° |
| C18 | C19 | C22 | N5 | 113.0° | 170.8° |
| C19 | C18 | C17 | H14 | 179.1° | 180.0° |
| C18 | C19 | C20 | H16 | 179.7° | 179.7° |
| C21 | C20 | C19 | H16 | 180.0° | 180.0° |
| C21 | C20 | C19 | C22 | 179.6° | 180.0° |
| C20 | C19 | C22 | N5 | 66.3° | 8.9° |
| C20 | C19 | C18 | H15 | 179.9° | 180.0° |
| C19 | C20 | C21 | H17 | 179.9° | 179.9° |
| C22 | C19 | C18 | H15 | 0.8° | 0.2° |
| C22 | C19 | C20 | H16 | 0.4° | 0.0° |
| H15 | C18 | C17 | H14 | 0.9° | 0.1° |
| H16 | C20 | C21 | H17 | 0.2° | 0.0° |
| H4 | C1 | H2 | H3 | 120.0° | 120.1° |
| H10 | C10 | C9 | H9 | 0.4° | 0.4° |
