JHK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | N25 | sing | 1.47Å | 1.46Å | |
| N25 | C27 | sing | 1.46Å | 1.46Å | |
| N25 | C23 | sing | 1.35Å | 1.35Å | |
| C22 | C23 | sing | 1.51Å | 1.53Å | |
| C22 | N20 | sing | 1.46Å | 1.45Å | |
| C23 | O24 | doub | 1.21Å | 1.22Å | |
| N20 | C21 | sing | 1.35Å | 1.35Å | Aromatic |
| N20 | N19 | sing | 1.40Å | 1.36Å | Aromatic |
| C21 | C17 | doub | 1.37Å | 1.37Å | Aromatic |
| N19 | C18 | doub | 1.31Å | 1.32Å | Aromatic |
| C17 | C18 | sing | 1.41Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.48Å | 1.49Å | |
| C13 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C2 | sing | 1.48Å | 1.49Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C6 | sing | 1.42Å | 1.43Å | Aromatic |
| N4 | C3 | doub | 1.31Å | 1.33Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C5 | doub | 1.42Å | 1.42Å | Aromatic |
| C3 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C7 | N8 | doub | 1.31Å | 1.33Å | Aromatic |
| C5 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| N8 | C9 | sing | 1.33Å | 1.34Å | Aromatic |
| C10 | C9 | doub | 1.36Å | 1.36Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.08Å | 1.08Å | |
| C9 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | N25 | C27 | 114.2° | 120.0° |
| C26 | N25 | C23 | 123.8° | 120.0° |
| N25 | C26 | H8 | 109.5° | 109.5° |
| N25 | C26 | H9 | 109.5° | 109.5° |
| N25 | C26 | H10 | 109.5° | 109.5° |
| C27 | N25 | C23 | 121.9° | 120.0° |
| N25 | C27 | H15 | 109.5° | 109.5° |
| N25 | C27 | H16 | 109.5° | 109.5° |
| N25 | C27 | H17 | 109.5° | 109.4° |
| N25 | C23 | C22 | 117.9° | 120.0° |
| N25 | C23 | O24 | 121.8° | 120.0° |
| C23 | C22 | N20 | 111.5° | 109.5° |
| C22 | C23 | O24 | 120.3° | 120.0° |
| C23 | C22 | H6 | 109.0° | 109.4° |
| C23 | C22 | H7 | 109.0° | 109.5° |
| C22 | N20 | C21 | 127.1° | 125.9° |
| C22 | N20 | N19 | 120.5° | 125.9° |
| N20 | C22 | H6 | 108.9° | 109.5° |
| N20 | C22 | H7 | 108.9° | 109.5° |
| C21 | N20 | N19 | 112.4° | 108.2° |
| N20 | C21 | C17 | 106.9° | 107.6° |
| N20 | C21 | H5 | 126.6° | 126.2° |
| N20 | N19 | C18 | 104.4° | 108.6° |
| C21 | C17 | C18 | 104.2° | 107.5° |
| C21 | C17 | C16 | 128.5° | 126.2° |
| C17 | C21 | H5 | 126.6° | 126.2° |
| N19 | C18 | C17 | 112.1° | 108.1° |
| N19 | C18 | H14 | 124.0° | 126.0° |
| C18 | C17 | C16 | 127.3° | 126.2° |
| C17 | C18 | H14 | 124.0° | 125.9° |
| C17 | C16 | C13 | 121.0° | 120.0° |
| C17 | C16 | C15 | 120.8° | 119.9° |
| C16 | C13 | C12 | 120.8° | 120.0° |
| C13 | C16 | C15 | 118.2° | 120.1° |
| C16 | C13 | H3 | 119.6° | 120.0° |
| C13 | C12 | C11 | 121.1° | 120.0° |
| C12 | C13 | H3 | 119.6° | 120.0° |
| C13 | C12 | H12 | 119.5° | 119.9° |
| C16 | C15 | C14 | 120.8° | 120.0° |
| C16 | C15 | H4 | 119.6° | 120.0° |
| C12 | C11 | C14 | 117.8° | 120.0° |
| C12 | C11 | C2 | 121.5° | 120.0° |
| C11 | C12 | H12 | 119.5° | 120.1° |
| C15 | C14 | C11 | 121.3° | 120.0° |
| C14 | C15 | H4 | 119.6° | 120.0° |
| C15 | C14 | H13 | 119.4° | 120.0° |
| C14 | C11 | C2 | 120.6° | 120.0° |
| C11 | C14 | H13 | 119.4° | 120.0° |
| C11 | C2 | C1 | 119.8° | 120.9° |
| C11 | C2 | C6 | 122.2° | 120.9° |
| C2 | C1 | N4 | 124.7° | 121.6° |
| C1 | C2 | C6 | 117.6° | 118.2° |
| C2 | C1 | H11 | 117.6° | 119.2° |
| C1 | N4 | C3 | 117.7° | 123.0° |
| N4 | C1 | H11 | 117.7° | 119.2° |
| C2 | C6 | C7 | 126.0° | 123.0° |
| C2 | C6 | C5 | 118.1° | 118.1° |
| N4 | C3 | C5 | 124.1° | 120.2° |
| N4 | C3 | H18 | 117.9° | 119.9° |
| C7 | C6 | C5 | 115.9° | 118.9° |
| C6 | C7 | N8 | 124.7° | 119.8° |
| C6 | C7 | H1 | 117.6° | 120.1° |
| C6 | C5 | C3 | 117.6° | 118.9° |
| C6 | C5 | C10 | 118.7° | 118.2° |
| C3 | C5 | C10 | 123.6° | 122.9° |
| C5 | C3 | H18 | 118.0° | 119.9° |
| C7 | N8 | C9 | 117.6° | 122.8° |
| N8 | C7 | H1 | 117.6° | 120.1° |
| C5 | C10 | C9 | 118.9° | 118.5° |
| C5 | C10 | H2 | 120.6° | 120.7° |
| N8 | C9 | C10 | 124.1° | 121.9° |
| N8 | C9 | H19 | 118.0° | 119.1° |
| C9 | C10 | H2 | 120.6° | 120.8° |
| C10 | C9 | H19 | 118.0° | 119.0° |
| H6 | C22 | H7 | 109.5° | 109.5° |
| H8 | C26 | H9 | 109.5° | 109.4° |
| H8 | C26 | H10 | 109.4° | 109.5° |
| H9 | C26 | H10 | 109.5° | 109.5° |
| H15 | C27 | H16 | 109.5° | 109.5° |
| H15 | C27 | H17 | 109.5° | 109.5° |
| H16 | C27 | H17 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | N25 | C27 | C23 | 179.8° | 179.9° |
| C26 | N25 | C23 | C22 | 0.2° | 179.9° |
| C26 | N25 | C23 | O24 | 179.8° | 0.1° |
| N25 | C26 | H8 | H9 | 120.0° | 120.0° |
| N25 | C26 | H8 | H10 | 120.0° | 120.1° |
| N25 | C26 | H9 | H10 | 120.0° | 120.1° |
| C26 | N25 | C27 | H15 | 180.0° | 89.9° |
| C26 | N25 | C27 | H16 | 60.0° | 150.0° |
| C26 | N25 | C27 | H17 | 60.0° | 30.1° |
| C27 | N25 | C23 | C22 | 179.9° | 0.0° |
| C27 | N25 | C23 | O24 | 0.0° | 180.0° |
| C27 | N25 | C26 | H8 | 180.0° | 90.1° |
| C27 | N25 | C26 | H9 | 60.0° | 150.0° |
| C27 | N25 | C26 | H10 | 60.0° | 30.0° |
| N25 | C27 | H15 | H16 | 120.0° | 120.0° |
| N25 | C27 | H15 | H17 | 120.0° | 119.9° |
| N25 | C27 | H16 | H17 | 120.0° | 119.9° |
| N25 | C23 | C22 | O24 | 180.0° | 180.0° |
| N25 | C23 | C22 | N20 | 151.0° | 180.0° |
| N25 | C23 | C22 | H6 | 30.7° | 60.0° |
| N25 | C23 | C22 | H7 | 88.7° | 60.0° |
| C23 | N25 | C26 | H8 | 0.3° | 90.0° |
| C23 | N25 | C26 | H9 | 119.8° | 29.9° |
| C23 | N25 | C26 | H10 | 120.2° | 150.0° |
| C23 | N25 | C27 | H15 | 0.3° | 90.0° |
| C23 | N25 | C27 | H16 | 120.3° | 30.0° |
| C23 | N25 | C27 | H17 | 119.8° | 150.0° |
| C23 | C22 | N20 | H6 | 120.3° | 120.0° |
| C23 | C22 | N20 | H7 | 120.3° | 120.0° |
| C23 | C22 | N20 | C21 | 85.9° | 125.0° |
| C23 | C22 | N20 | N19 | 94.6° | 54.7° |
| C23 | C22 | H6 | H7 | 119.1° | 120.0° |
| N20 | C22 | C23 | O24 | 29.0° | 0.0° |
| C22 | N20 | C21 | N19 | 179.5° | 179.7° |
| C22 | N20 | C21 | C17 | 179.4° | 180.0° |
| C22 | N20 | N19 | C18 | 179.8° | 179.8° |
| C22 | N20 | C21 | H5 | 0.6° | 0.0° |
| N20 | C22 | H6 | H7 | 119.0° | 120.0° |
| O24 | C23 | C22 | H6 | 149.3° | 120.0° |
| O24 | C23 | C22 | H7 | 91.3° | 120.0° |
| N20 | C21 | C17 | H5 | 180.0° | 180.0° |
| C21 | N20 | N19 | C18 | 0.7° | 0.4° |
| N20 | C21 | C17 | C18 | 1.0° | 0.0° |
| N20 | C21 | C17 | C16 | 179.4° | 179.8° |
| C21 | N20 | C22 | H6 | 153.7° | 5.0° |
| C21 | N20 | C22 | H7 | 34.4° | 115.0° |
| N19 | N20 | C21 | C17 | 1.1° | 0.2° |
| N20 | N19 | C18 | C17 | 0.0° | 0.4° |
| N19 | N20 | C21 | H5 | 178.9° | 179.8° |
| N19 | N20 | C22 | H6 | 25.7° | 174.7° |
| N19 | N20 | C22 | H7 | 145.1° | 65.3° |
| N20 | N19 | C18 | H14 | 180.0° | 179.7° |
| C21 | C17 | C18 | N19 | 0.6° | 0.3° |
| C21 | C17 | C18 | C16 | 178.4° | 179.7° |
| C21 | C17 | C16 | C13 | 9.6° | 179.8° |
| C21 | C17 | C16 | C15 | 171.1° | 0.3° |
| C21 | C17 | C18 | H14 | 179.4° | 179.8° |
| N19 | C18 | C17 | H14 | 180.0° | 179.9° |
| N19 | C18 | C17 | C16 | 179.1° | 180.0° |
| C18 | C17 | C16 | C13 | 168.5° | 0.1° |
| C18 | C17 | C16 | C15 | 10.8° | 180.0° |
| C18 | C17 | C21 | H5 | 179.0° | 180.0° |
| C17 | C16 | C13 | C15 | 179.3° | 180.0° |
| C17 | C16 | C13 | C12 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 179.1° | 180.0° |
| C17 | C16 | C13 | H3 | 0.0° | 0.2° |
| C17 | C16 | C15 | H4 | 0.9° | 0.1° |
| C16 | C17 | C21 | H5 | 0.6° | 0.2° |
| C16 | C17 | C18 | H14 | 0.9° | 0.1° |
| C16 | C13 | C12 | H3 | 180.0° | 179.8° |
| C16 | C13 | C12 | C11 | 0.1° | 0.1° |
| C13 | C16 | C15 | C14 | 0.2° | 0.0° |
| C13 | C16 | C15 | H4 | 179.8° | 179.9° |
| C16 | C13 | C12 | H12 | 179.9° | 179.9° |
| C12 | C13 | C16 | C15 | 0.7° | 0.1° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C14 | 1.7° | 0.0° |
| C13 | C12 | C11 | C2 | 179.0° | 180.0° |
| C16 | C15 | C14 | H4 | 180.0° | 179.9° |
| C16 | C15 | C14 | C11 | 1.8° | 0.0° |
| C15 | C16 | C13 | H3 | 179.3° | 179.8° |
| C16 | C15 | C14 | H13 | 178.2° | 180.0° |
| C12 | C11 | C14 | C15 | 2.5° | 0.0° |
| C12 | C11 | C14 | C2 | 177.4° | 180.0° |
| C12 | C11 | C2 | C1 | 66.3° | 130.0° |
| C12 | C11 | C2 | C6 | 121.7° | 49.9° |
| C11 | C12 | C13 | H3 | 179.9° | 179.8° |
| C12 | C11 | C14 | H13 | 177.5° | 180.0° |
| C15 | C14 | C11 | H13 | 180.0° | 180.0° |
| C15 | C14 | C11 | C2 | 179.9° | 179.9° |
| C14 | C11 | C2 | C1 | 110.9° | 50.0° |
| C14 | C11 | C2 | C6 | 61.0° | 130.0° |
| C11 | C14 | C15 | H4 | 178.1° | 180.0° |
| C14 | C11 | C12 | H12 | 178.4° | 180.0° |
| C11 | C2 | C1 | C6 | 172.3° | 180.0° |
| C11 | C2 | C1 | N4 | 176.5° | 179.7° |
| C11 | C2 | C6 | C7 | 5.7° | 0.0° |
| C11 | C2 | C6 | C5 | 174.7° | 180.0° |
| C11 | C2 | C1 | H11 | 3.5° | 0.0° |
| C2 | C11 | C12 | H12 | 1.0° | 0.0° |
| C2 | C11 | C14 | H13 | 0.1° | 0.0° |
| C2 | C1 | N4 | H11 | 180.0° | 179.7° |
| C2 | C1 | N4 | C3 | 5.6° | 0.3° |
| C1 | C2 | C6 | C7 | 177.8° | 180.0° |
| C1 | C2 | C6 | C5 | 2.6° | 0.0° |
| N4 | C1 | C2 | C6 | 4.2° | 0.3° |
| C1 | N4 | C3 | C5 | 5.6° | 0.0° |
| C1 | N4 | C3 | H18 | 174.4° | 180.0° |
| C2 | C6 | C7 | C5 | 179.6° | 180.0° |
| C2 | C6 | C5 | C3 | 2.7° | 0.3° |
| C2 | C6 | C7 | N8 | 179.2° | 180.0° |
| C2 | C6 | C5 | C10 | 179.7° | 180.0° |
| C2 | C6 | C7 | H1 | 0.8° | 0.0° |
| C6 | C2 | C1 | H11 | 175.9° | 180.0° |
| N4 | C3 | C5 | C6 | 4.3° | 0.4° |
| N4 | C3 | C5 | H18 | 180.0° | 179.9° |
| N4 | C3 | C5 | C10 | 178.1° | 180.0° |
| C3 | N4 | C1 | H11 | 174.5° | 180.0° |
| C7 | C6 | C5 | C3 | 177.7° | 179.7° |
| C6 | C7 | N8 | H1 | 180.0° | 179.9° |
| C7 | C6 | C5 | C10 | 0.1° | 0.0° |
| C6 | C7 | N8 | C9 | 0.4° | 0.1° |
| C6 | C5 | C3 | C10 | 177.5° | 179.6° |
| C5 | C6 | C7 | N8 | 0.4° | 0.1° |
| C6 | C5 | C10 | C9 | 1.2° | 0.1° |
| C5 | C6 | C7 | H1 | 179.6° | 180.0° |
| C6 | C5 | C10 | H2 | 178.8° | 180.0° |
| C6 | C5 | C3 | H18 | 175.7° | 179.7° |
| C3 | C5 | C10 | C9 | 178.7° | 179.7° |
| C3 | C5 | C10 | H2 | 1.3° | 0.4° |
| C7 | N8 | C9 | C10 | 1.6° | 0.1° |
| C7 | N8 | C9 | H19 | 178.4° | 180.0° |
| C5 | C10 | C9 | N8 | 2.1° | 0.1° |
| C5 | C10 | C9 | H2 | 180.0° | 179.9° |
| C10 | C5 | C3 | H18 | 1.8° | 0.1° |
| C5 | C10 | C9 | H19 | 178.0° | 180.0° |
| N8 | C9 | C10 | H19 | 180.0° | 179.9° |
| C9 | N8 | C7 | H1 | 179.6° | 180.0° |
| N8 | C9 | C10 | H2 | 178.0° | 180.0° |
| H2 | C10 | C9 | H19 | 2.0° | 0.1° |
| H3 | C13 | C12 | H12 | 0.1° | 0.2° |
| H4 | C15 | C14 | H13 | 1.9° | 0.1° |
| H8 | C26 | H9 | H10 | 120.0° | 119.9° |
| H15 | C27 | H16 | H17 | 120.0° | 120.0° |
