YKJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | doub | 1.32Å | 1.41Å | Aromatic |
| C1 | C3 | sing | 1.37Å | 1.42Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.41Å | Aromatic |
| C2 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| N2 | C4 | sing | 1.37Å | 1.36Å | Aromatic |
| N2 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| N3 | C4 | doub | 1.31Å | 1.35Å | Aromatic |
| N3 | C5 | sing | 1.34Å | 1.34Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.37Å | Aromatic |
| N4 | C11 | sing | 1.35Å | 1.34Å | |
| N4 | C16 | sing | 1.46Å | 1.59Å | |
| C5 | C6 | sing | 1.41Å | 1.46Å | Aromatic |
| N5 | C15 | sing | 1.32Å | 1.41Å | Aromatic |
| N5 | C26 | doub | 1.32Å | 1.40Å | Aromatic |
| N6 | C26 | sing | 1.39Å | 1.32Å | |
| C7 | C10 | sing | 1.39Å | 1.45Å | Aromatic |
| C7 | C18 | doub | 1.41Å | 1.49Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.44Å | Aromatic |
| C8 | C17 | doub | 1.38Å | 1.45Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.44Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.57Å | |
| C11 | O13 | doub | 1.22Å | 1.25Å | |
| C12 | C14 | sing | 1.40Å | 1.43Å | Aromatic |
| C12 | C25 | doub | 1.39Å | 1.45Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.38Å | |
| C16 | C19 | sing | 1.51Å | 1.46Å | |
| C17 | C18 | sing | 1.39Å | 1.44Å | Aromatic |
| C18 | C20 | sing | 1.48Å | 1.43Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.49Å | Aromatic |
| C19 | C24 | doub | 1.38Å | 1.44Å | Aromatic |
| C20 | C21 | doub | 1.40Å | 1.47Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.47Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.46Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.45Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | HA | sing | 0.97Å | 1.00Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N6 | H61N | sing | 0.97Å | 1.00Å | |
| N6 | H62N | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C3 | 123.1° | 121.5° |
| C1 | N1 | C2 | 119.8° | 122.3° |
| N1 | C1 | H1 | 118.5° | 119.2° |
| C1 | C3 | C5 | 116.6° | 118.9° |
| C3 | C1 | H1 | 118.5° | 119.3° |
| C1 | C3 | H3 | 121.7° | 120.6° |
| N1 | C2 | C6 | 120.2° | 120.2° |
| N1 | C2 | H2 | 119.9° | 119.9° |
| C2 | C6 | N2 | 135.9° | 134.9° |
| C2 | C6 | C5 | 118.3° | 119.0° |
| C6 | C2 | H2 | 119.9° | 119.9° |
| C4 | N2 | C6 | 108.6° | 107.1° |
| N2 | C4 | N3 | 108.7° | 109.8° |
| N2 | C4 | C7 | 124.0° | 125.1° |
| C4 | N2 | HA | 125.7° | 126.5° |
| N2 | C6 | C5 | 105.8° | 106.1° |
| C6 | N2 | HA | 125.7° | 126.4° |
| C3 | C5 | N3 | 132.1° | 134.6° |
| C3 | C5 | C6 | 122.0° | 118.1° |
| C5 | C3 | H3 | 121.7° | 120.6° |
| C4 | N3 | C5 | 111.0° | 109.8° |
| N3 | C4 | C7 | 127.3° | 125.1° |
| N3 | C5 | C6 | 105.9° | 107.3° |
| C4 | C7 | C10 | 115.4° | 120.2° |
| C4 | C7 | C18 | 126.6° | 120.2° |
| C11 | N4 | C16 | 118.5° | 120.0° |
| N4 | C11 | C12 | 107.5° | 120.0° |
| N4 | C11 | O13 | 124.7° | 120.0° |
| C11 | N4 | H4 | 120.7° | 120.0° |
| N4 | C16 | C17 | 115.3° | 110.1° |
| N4 | C16 | C19 | 111.3° | 110.2° |
| C16 | N4 | H4 | 120.8° | 120.0° |
| N4 | C16 | H16 | 104.2° | 110.1° |
| C15 | N5 | C26 | 119.8° | 121.9° |
| N5 | C15 | C14 | 121.4° | 121.0° |
| N5 | C15 | H15 | 119.3° | 119.5° |
| N5 | C26 | N6 | 117.6° | 119.7° |
| N5 | C26 | C25 | 123.0° | 120.7° |
| N6 | C26 | C25 | 119.3° | 119.6° |
| C26 | N6 | H61N | 109.5° | 120.0° |
| C26 | N6 | H62N | 109.5° | 120.1° |
| C10 | C7 | C18 | 118.0° | 119.6° |
| C7 | C10 | C9 | 122.9° | 120.1° |
| C7 | C10 | H10 | 118.5° | 120.0° |
| C7 | C18 | C17 | 117.8° | 119.2° |
| C7 | C18 | C20 | 135.6° | 131.2° |
| C9 | C8 | C17 | 119.2° | 120.4° |
| C8 | C9 | C10 | 119.0° | 120.2° |
| C9 | C8 | H8 | 120.4° | 119.8° |
| C8 | C9 | H9 | 120.5° | 119.9° |
| C8 | C17 | C16 | 126.8° | 132.1° |
| C8 | C17 | C18 | 123.2° | 120.4° |
| C17 | C8 | H8 | 120.4° | 119.8° |
| C9 | C10 | H10 | 118.6° | 119.9° |
| C10 | C9 | H9 | 120.5° | 119.9° |
| C12 | C11 | O13 | 127.8° | 120.0° |
| C11 | C12 | C14 | 131.6° | 120.9° |
| C11 | C12 | C25 | 105.9° | 120.9° |
| C14 | C12 | C25 | 122.5° | 118.2° |
| C12 | C14 | C15 | 117.5° | 119.2° |
| C12 | C14 | H14 | 121.3° | 120.5° |
| C12 | C25 | C26 | 115.8° | 118.9° |
| C12 | C25 | H25 | 122.1° | 120.5° |
| C14 | C15 | H15 | 119.3° | 119.5° |
| C15 | C14 | H14 | 121.2° | 120.4° |
| C17 | C16 | C19 | 110.3° | 106.1° |
| C16 | C17 | C18 | 110.0° | 107.5° |
| C17 | C16 | H16 | 105.3° | 110.1° |
| C16 | C19 | C20 | 103.9° | 107.5° |
| C16 | C19 | C24 | 135.4° | 132.3° |
| C19 | C16 | H16 | 109.8° | 110.1° |
| C17 | C18 | C20 | 106.7° | 109.6° |
| C18 | C20 | C19 | 109.0° | 109.4° |
| C18 | C20 | C21 | 133.9° | 131.2° |
| C20 | C19 | C24 | 120.7° | 120.3° |
| C19 | C20 | C21 | 117.1° | 119.3° |
| C19 | C24 | C23 | 121.5° | 120.1° |
| C19 | C24 | H24 | 119.3° | 119.9° |
| C20 | C21 | C22 | 121.8° | 119.9° |
| C20 | C21 | H21 | 119.1° | 120.0° |
| C21 | C22 | C23 | 119.3° | 120.3° |
| C22 | C21 | H21 | 119.1° | 120.0° |
| C21 | C22 | H22 | 120.3° | 119.9° |
| C22 | C23 | C24 | 119.7° | 120.1° |
| C23 | C22 | H22 | 120.3° | 119.8° |
| C22 | C23 | H23 | 120.2° | 120.0° |
| C23 | C24 | H24 | 119.3° | 120.0° |
| C24 | C23 | H23 | 120.2° | 120.0° |
| C26 | C25 | H25 | 122.1° | 120.5° |
| H61N | N6 | H62N | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C3 | H1 | 180.0° | 179.7° |
| C1 | N1 | C2 | C6 | 0.5° | 0.0° |
| N1 | C1 | C3 | C5 | 0.7° | 0.0° |
| N1 | C1 | C3 | H3 | 179.3° | 180.0° |
| C1 | N1 | C2 | H2 | 179.5° | 180.0° |
| C3 | C1 | N1 | C2 | 0.5° | 0.0° |
| C1 | C3 | C5 | H3 | 180.0° | 180.0° |
| C1 | C3 | C5 | N3 | 179.8° | 180.0° |
| C1 | C3 | C5 | C6 | 0.8° | 0.0° |
| N1 | C2 | C6 | H2 | 180.0° | 180.0° |
| N1 | C2 | C6 | N2 | 179.4° | 179.9° |
| N1 | C2 | C6 | C5 | 0.6° | 0.0° |
| C2 | N1 | C1 | H1 | 179.5° | 179.7° |
| C2 | C6 | N2 | C4 | 179.2° | 179.9° |
| C2 | C6 | N2 | C5 | 178.9° | 179.9° |
| C2 | C6 | C5 | C3 | 0.8° | 0.0° |
| C2 | C6 | C5 | N3 | 179.7° | 180.0° |
| C2 | C6 | N2 | HA | 0.8° | 0.0° |
| C4 | N2 | C6 | HA | 180.0° | 180.0° |
| N2 | C4 | N3 | C7 | 179.3° | 180.0° |
| N2 | C4 | N3 | C5 | 0.4° | 0.0° |
| C4 | N2 | C6 | C5 | 0.3° | 0.0° |
| N2 | C4 | C7 | C10 | 50.4° | 30.4° |
| N2 | C4 | C7 | C18 | 131.0° | 149.3° |
| N2 | C6 | C5 | C3 | 179.9° | 180.0° |
| C6 | N2 | C4 | N3 | 0.0° | 0.0° |
| N2 | C6 | C5 | N3 | 0.6° | 0.0° |
| C6 | N2 | C4 | C7 | 179.3° | 180.0° |
| N2 | C6 | C2 | H2 | 0.6° | 0.1° |
| C3 | C5 | N3 | C4 | 180.0° | 180.0° |
| C3 | C5 | N3 | C6 | 179.4° | 180.0° |
| C5 | C3 | C1 | H1 | 179.3° | 179.7° |
| C4 | N3 | C5 | C6 | 0.6° | 0.0° |
| N3 | C4 | C7 | C10 | 128.7° | 149.6° |
| N3 | C4 | C7 | C18 | 49.9° | 30.7° |
| N3 | C4 | N2 | HA | 180.0° | 180.0° |
| C5 | N3 | C4 | C7 | 178.9° | 180.0° |
| N3 | C5 | C3 | H3 | 0.2° | 0.0° |
| C4 | C7 | C10 | C18 | 178.7° | 179.7° |
| C4 | C7 | C10 | C9 | 179.1° | 180.0° |
| C4 | C7 | C18 | C17 | 178.8° | 180.0° |
| C4 | C7 | C18 | C20 | 2.1° | 0.0° |
| C7 | C4 | N2 | HA | 0.7° | 0.0° |
| C4 | C7 | C10 | H10 | 0.9° | 0.1° |
| C11 | N4 | C16 | H4 | 180.0° | 180.0° |
| N4 | C11 | C12 | O13 | 179.2° | 180.0° |
| N4 | C11 | C12 | C14 | 25.3° | 0.0° |
| N4 | C11 | C12 | C25 | 154.8° | 180.0° |
| C11 | N4 | C16 | C17 | 130.3° | 155.0° |
| C11 | N4 | C16 | C19 | 103.0° | 88.4° |
| C11 | N4 | C16 | H16 | 15.3° | 33.3° |
| N4 | C16 | C17 | C8 | 52.3° | 60.9° |
| C16 | N4 | C11 | C12 | 168.6° | 180.0° |
| C16 | N4 | C11 | O13 | 12.2° | 0.0° |
| N4 | C16 | C17 | C19 | 127.2° | 119.2° |
| N4 | C16 | C17 | H16 | 114.3° | 121.6° |
| N4 | C16 | C19 | H16 | 114.9° | 121.7° |
| N4 | C16 | C17 | C18 | 128.5° | 118.9° |
| N4 | C16 | C19 | C20 | 130.3° | 118.8° |
| N4 | C16 | C19 | C24 | 50.0° | 60.9° |
| C6 | C5 | C3 | H3 | 179.2° | 180.0° |
| C5 | C6 | C2 | H2 | 179.4° | 180.0° |
| C5 | C6 | N2 | HA | 179.7° | 180.0° |
| C15 | N5 | C26 | N6 | 179.9° | 179.9° |
| N5 | C15 | C14 | C12 | 0.0° | 0.0° |
| N5 | C15 | C14 | H15 | 180.0° | 180.0° |
| C15 | N5 | C26 | C25 | 0.0° | 0.0° |
| N5 | C15 | C14 | H14 | 179.9° | 180.0° |
| N5 | C26 | N6 | C25 | 179.9° | 179.9° |
| N5 | C26 | C25 | C12 | 0.0° | 0.0° |
| C26 | N5 | C15 | C14 | 0.1° | 0.0° |
| C26 | N5 | C15 | H15 | 179.9° | 180.0° |
| N5 | C26 | N6 | H61N | 0.0° | 0.0° |
| N5 | C26 | N6 | H62N | 120.0° | 180.0° |
| N5 | C26 | C25 | H25 | 180.0° | 179.9° |
| N6 | C26 | C25 | C12 | 179.8° | 179.9° |
| C26 | N6 | H61N | H62N | 120.0° | 179.9° |
| N6 | C26 | C25 | H25 | 0.2° | 0.0° |
| C7 | C10 | C9 | C8 | 0.6° | 0.1° |
| C7 | C10 | C9 | H10 | 180.0° | 179.9° |
| C10 | C7 | C18 | C17 | 0.2° | 0.3° |
| C10 | C7 | C18 | C20 | 179.3° | 179.7° |
| C7 | C10 | C9 | H9 | 179.3° | 179.7° |
| C7 | C18 | C17 | C8 | 0.4° | 0.0° |
| C18 | C7 | C10 | C9 | 0.4° | 0.3° |
| C7 | C18 | C17 | C16 | 179.6° | 179.8° |
| C7 | C18 | C17 | C20 | 179.3° | 180.0° |
| C7 | C18 | C20 | C19 | 179.6° | 180.0° |
| C7 | C18 | C20 | C21 | 0.5° | 0.0° |
| C18 | C7 | C10 | H10 | 179.6° | 179.8° |
| C9 | C8 | C17 | H8 | 180.0° | 179.7° |
| C8 | C9 | C10 | H9 | 180.0° | 179.7° |
| C9 | C8 | C17 | C16 | 179.7° | 180.0° |
| C9 | C8 | C17 | C18 | 0.6° | 0.3° |
| C8 | C9 | C10 | H10 | 179.4° | 179.9° |
| C17 | C8 | C9 | C10 | 0.7° | 0.3° |
| C8 | C17 | C16 | C18 | 179.2° | 179.7° |
| C8 | C17 | C16 | C19 | 179.6° | 179.9° |
| C8 | C17 | C18 | C20 | 179.7° | 180.0° |
| C8 | C17 | C16 | H16 | 62.0° | 60.8° |
| C17 | C8 | C9 | H9 | 179.3° | 180.0° |
| C10 | C9 | C8 | H8 | 179.3° | 180.0° |
| C11 | C12 | C14 | C25 | 179.9° | 180.0° |
| C11 | C12 | C14 | C15 | 179.9° | 180.0° |
| C11 | C12 | C25 | C26 | 179.9° | 180.0° |
| C12 | C11 | N4 | H4 | 11.4° | 0.0° |
| C11 | C12 | C14 | H14 | 0.1° | 0.0° |
| C11 | C12 | C25 | H25 | 0.1° | 0.1° |
| O13 | C11 | C12 | C14 | 153.9° | 180.0° |
| O13 | C11 | C12 | C25 | 26.1° | 0.0° |
| O13 | C11 | N4 | H4 | 167.8° | 180.0° |
| C12 | C14 | C15 | H14 | 180.0° | 180.0° |
| C14 | C12 | C25 | C26 | 0.1° | 0.0° |
| C12 | C14 | C15 | H15 | 180.0° | 180.0° |
| C14 | C12 | C25 | H25 | 179.9° | 180.0° |
| C25 | C12 | C14 | C15 | 0.0° | 0.0° |
| C12 | C25 | C26 | H25 | 180.0° | 180.0° |
| C25 | C12 | C14 | H14 | 180.0° | 180.0° |
| C17 | C16 | C19 | H16 | 115.7° | 119.2° |
| C16 | C17 | C18 | C20 | 1.1° | 0.2° |
| C17 | C16 | C19 | C20 | 0.9° | 0.4° |
| C17 | C16 | C19 | C24 | 179.4° | 179.9° |
| C17 | C16 | N4 | H4 | 49.7° | 25.0° |
| C16 | C17 | C8 | H8 | 0.3° | 0.3° |
| C19 | C16 | C17 | C18 | 1.3° | 0.4° |
| C16 | C19 | C20 | C18 | 0.2° | 0.2° |
| C16 | C19 | C20 | C24 | 179.7° | 179.8° |
| C16 | C19 | C20 | C21 | 179.6° | 179.8° |
| C16 | C19 | C24 | C23 | 179.8° | 179.7° |
| C19 | C16 | N4 | H4 | 77.0° | 91.7° |
| C16 | C19 | C24 | H24 | 0.2° | 0.2° |
| C17 | C18 | C20 | C19 | 0.5° | 0.0° |
| C17 | C18 | C20 | C21 | 179.7° | 179.9° |
| C18 | C17 | C16 | H16 | 117.2° | 119.5° |
| C18 | C17 | C8 | H8 | 179.4° | 180.0° |
| C18 | C20 | C19 | C21 | 179.9° | 180.0° |
| C18 | C20 | C19 | C24 | 180.0° | 180.0° |
| C18 | C20 | C21 | C22 | 180.0° | 180.0° |
| C18 | C20 | C21 | H21 | 0.0° | 0.0° |
| C19 | C20 | C21 | C22 | 0.2° | 0.1° |
| C20 | C19 | C24 | C23 | 0.1° | 0.0° |
| C20 | C19 | C16 | H16 | 114.8° | 119.5° |
| C20 | C19 | C24 | H24 | 179.9° | 180.0° |
| C19 | C20 | C21 | H21 | 179.8° | 180.0° |
| C24 | C19 | C20 | C21 | 0.1° | 0.0° |
| C19 | C24 | C23 | C22 | 0.3° | 0.0° |
| C19 | C24 | C23 | H24 | 180.0° | 180.0° |
| C24 | C19 | C16 | H16 | 64.9° | 60.7° |
| C19 | C24 | C23 | H23 | 179.8° | 180.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.1° |
| C20 | C21 | C22 | H22 | 179.9° | 180.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.1° | 0.1° |
| C21 | C22 | C23 | H23 | 179.9° | 180.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | H24 | 179.8° | 179.9° |
| C23 | C22 | C21 | H21 | 179.9° | 179.9° |
| C24 | C23 | C22 | H22 | 179.8° | 180.0° |
| C25 | C26 | N6 | H61N | 179.9° | 179.9° |
| C25 | C26 | N6 | H62N | 60.1° | 0.1° |
| H1 | C1 | C3 | H3 | 0.7° | 0.3° |
| H4 | N4 | C16 | H16 | 164.7° | 146.7° |
| H15 | C15 | C14 | H14 | 0.1° | 0.0° |
| H10 | C10 | C9 | H9 | 0.7° | 0.2° |
| H8 | C8 | C9 | H9 | 0.7° | 0.3° |
| H24 | C24 | C23 | H23 | 0.2° | 0.0° |
| H21 | C21 | C22 | H22 | 0.1° | 0.1° |
| H22 | C22 | C23 | H23 | 0.1° | 0.1° |
