J2Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N13 | C12 | doub | 1.32Å | 1.35Å | Aromatic |
| N13 | C14 | sing | 1.32Å | 1.36Å | Aromatic |
| C25 | C23 | sing | 1.51Å | 1.51Å | |
| N22 | C14 | sing | 1.39Å | 1.42Å | |
| N22 | C23 | sing | 1.35Å | 1.37Å | |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C23 | O24 | doub | 1.21Å | 1.23Å | |
| C11 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| O26 | C27 | sing | 1.43Å | 1.44Å | |
| O26 | C19 | sing | 1.36Å | 1.38Å | |
| C10 | C8 | sing | 1.48Å | 1.47Å | |
| C21 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C7 | sing | 1.48Å | 1.48Å | |
| C16 | N17 | doub | 1.33Å | 1.35Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | N9 | sing | 1.37Å | 1.39Å | Aromatic |
| C18 | N17 | sing | 1.32Å | 1.36Å | Aromatic |
| C7 | C1 | sing | 1.47Å | 1.49Å | Aromatic |
| N9 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.41Å | 1.39Å | Aromatic |
| C1 | N6 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| N6 | C5 | doub | 1.32Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | H35 | sing | 1.08Å | 1.08Å | |
| C15 | H34 | sing | 1.08Å | 1.08Å | |
| C20 | H36 | sing | 1.08Å | 1.08Å | |
| C21 | H37 | sing | 1.08Å | 1.08Å | |
| C11 | H32 | sing | 1.08Å | 1.08Å | |
| C12 | H33 | sing | 1.08Å | 1.08Å | |
| C27 | H42 | sing | 1.09Å | 1.10Å | |
| C27 | H43 | sing | 1.09Å | 1.10Å | |
| C27 | H44 | sing | 1.09Å | 1.10Å | |
| C3 | H28 | sing | 1.08Å | 1.08Å | |
| C4 | H29 | sing | 1.08Å | 1.08Å | |
| C5 | H30 | sing | 1.08Å | 1.08Å | |
| N9 | H31 | sing | 0.97Å | 1.00Å | |
| N22 | H38 | sing | 0.97Å | 1.00Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å | |
| C25 | H39 | sing | 1.09Å | 1.10Å | |
| C25 | H41 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | N13 | C14 | 117.2° | 122.0° |
| N13 | C12 | C11 | 123.9° | 121.0° |
| N13 | C12 | H33 | 118.1° | 119.5° |
| N13 | C14 | N22 | 114.7° | 119.6° |
| N13 | C14 | C15 | 122.7° | 120.8° |
| C25 | C23 | N22 | 115.6° | 120.0° |
| C25 | C23 | O24 | 120.9° | 120.0° |
| C23 | C25 | H40 | 109.5° | 109.5° |
| C23 | C25 | H39 | 109.5° | 109.5° |
| C23 | C25 | H41 | 109.4° | 109.5° |
| C14 | N22 | C23 | 129.0° | 120.0° |
| N22 | C14 | C15 | 122.6° | 119.6° |
| C14 | N22 | H38 | 115.5° | 120.0° |
| N22 | C23 | O24 | 123.5° | 120.0° |
| C23 | N22 | H38 | 115.5° | 120.0° |
| C12 | C11 | C10 | 118.6° | 119.1° |
| C12 | C11 | H32 | 120.7° | 120.4° |
| C11 | C12 | H33 | 118.1° | 119.5° |
| C14 | C15 | C10 | 118.6° | 118.9° |
| C14 | C15 | H34 | 120.7° | 120.6° |
| C11 | C10 | C15 | 118.9° | 118.2° |
| C11 | C10 | C8 | 121.8° | 120.9° |
| C10 | C11 | H32 | 120.7° | 120.5° |
| C15 | C10 | C8 | 119.1° | 120.9° |
| C10 | C15 | H34 | 120.7° | 120.5° |
| C21 | C20 | C19 | 119.0° | 118.5° |
| C20 | C21 | C16 | 118.5° | 119.1° |
| C21 | C20 | H36 | 120.5° | 120.8° |
| C20 | C21 | H37 | 120.7° | 120.5° |
| C20 | C19 | O26 | 116.2° | 120.3° |
| C20 | C19 | C18 | 119.2° | 119.3° |
| C19 | C20 | H36 | 120.5° | 120.7° |
| C27 | O26 | C19 | 118.5° | 117.0° |
| O26 | C27 | H42 | 109.5° | 109.4° |
| O26 | C27 | H43 | 109.5° | 109.5° |
| O26 | C27 | H44 | 109.4° | 109.5° |
| O26 | C19 | C18 | 124.5° | 120.4° |
| C10 | C8 | C7 | 131.7° | 125.4° |
| C10 | C8 | N9 | 119.0° | 125.4° |
| C21 | C16 | C7 | 120.5° | 119.7° |
| C21 | C16 | N17 | 122.7° | 120.6° |
| C16 | C21 | H37 | 120.8° | 120.5° |
| C19 | C18 | N17 | 122.5° | 120.8° |
| C19 | C18 | H35 | 118.8° | 119.6° |
| C7 | C16 | N17 | 116.6° | 119.7° |
| C16 | C7 | C8 | 129.5° | 126.7° |
| C16 | C7 | C1 | 123.7° | 126.8° |
| C16 | N17 | C18 | 118.0° | 121.7° |
| C7 | C8 | N9 | 109.2° | 109.2° |
| C8 | C7 | C1 | 106.3° | 106.5° |
| C8 | N9 | C2 | 109.7° | 110.1° |
| C8 | N9 | H31 | 125.2° | 125.0° |
| N17 | C18 | H35 | 118.8° | 119.6° |
| C7 | C1 | C2 | 105.9° | 106.1° |
| C7 | C1 | N6 | 131.0° | 133.4° |
| N9 | C2 | C1 | 108.9° | 108.1° |
| N9 | C2 | C3 | 131.6° | 133.1° |
| C2 | N9 | H31 | 125.2° | 125.0° |
| C2 | C1 | N6 | 123.1° | 120.5° |
| C1 | C2 | C3 | 119.5° | 118.8° |
| C1 | N6 | C5 | 116.8° | 121.4° |
| C2 | C3 | C4 | 117.9° | 118.3° |
| C2 | C3 | H28 | 121.1° | 120.8° |
| N6 | C5 | C4 | 123.7° | 121.3° |
| N6 | C5 | H30 | 118.1° | 119.3° |
| C3 | C4 | C5 | 118.9° | 119.7° |
| C4 | C3 | H28 | 121.0° | 120.9° |
| C3 | C4 | H29 | 120.6° | 120.1° |
| C5 | C4 | H29 | 120.5° | 120.2° |
| C4 | C5 | H30 | 118.1° | 119.4° |
| H42 | C27 | H43 | 109.5° | 109.5° |
| H42 | C27 | H44 | 109.5° | 109.4° |
| H43 | C27 | H44 | 109.5° | 109.5° |
| H40 | C25 | H39 | 109.4° | 109.5° |
| H40 | C25 | H41 | 109.5° | 109.4° |
| H39 | C25 | H41 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | N13 | C14 | N22 | 177.4° | 179.4° |
| N13 | C12 | C11 | H33 | 180.0° | 179.5° |
| C12 | N13 | C14 | C15 | 1.4° | 0.6° |
| N13 | C12 | C11 | C10 | 0.3° | 0.6° |
| N13 | C12 | C11 | H32 | 179.7° | 179.5° |
| N13 | C14 | N22 | C15 | 178.8° | 179.9° |
| N13 | C14 | N22 | C23 | 174.1° | 5.0° |
| C14 | N13 | C12 | C11 | 0.1° | 0.9° |
| N13 | C14 | C15 | C10 | 3.2° | 0.1° |
| N13 | C14 | C15 | H34 | 176.8° | 179.7° |
| C14 | N13 | C12 | H33 | 179.9° | 179.6° |
| N13 | C14 | N22 | H38 | 5.9° | 174.9° |
| C25 | C23 | N22 | C14 | 179.8° | 174.9° |
| C25 | C23 | N22 | O24 | 177.6° | 180.0° |
| C25 | C23 | N22 | H38 | 0.3° | 5.1° |
| C23 | C25 | H40 | H39 | 120.0° | 120.0° |
| C23 | C25 | H40 | H41 | 120.0° | 120.0° |
| C23 | C25 | H39 | H41 | 120.0° | 120.0° |
| C14 | N22 | C23 | H38 | 180.0° | 180.0° |
| C14 | N22 | C23 | O24 | 2.1° | 5.1° |
| N22 | C14 | C15 | C10 | 175.5° | 180.0° |
| N22 | C14 | C15 | H34 | 4.5° | 0.2° |
| C23 | N22 | C14 | C15 | 4.7° | 174.9° |
| N22 | C23 | C25 | H40 | 177.7° | 180.0° |
| N22 | C23 | C25 | H39 | 57.7° | 60.0° |
| N22 | C23 | C25 | H41 | 62.3° | 60.0° |
| C12 | C11 | C10 | H32 | 180.0° | 180.0° |
| C12 | C11 | C10 | C15 | 2.1° | 0.0° |
| C12 | C11 | C10 | C8 | 173.1° | 180.0° |
| C14 | C15 | C10 | C11 | 3.5° | 0.2° |
| C14 | C15 | C10 | H34 | 180.0° | 179.8° |
| C14 | C15 | C10 | C8 | 171.9° | 179.8° |
| C15 | C14 | N22 | H38 | 175.3° | 5.2° |
| O24 | C23 | N22 | H38 | 177.9° | 174.9° |
| O24 | C23 | C25 | H40 | 0.0° | 0.0° |
| O24 | C23 | C25 | H39 | 120.0° | 120.0° |
| O24 | C23 | C25 | H41 | 120.0° | 120.0° |
| C11 | C10 | C15 | C8 | 175.4° | 180.0° |
| C11 | C10 | C8 | C7 | 28.9° | 45.0° |
| C11 | C10 | C8 | N9 | 155.5° | 134.7° |
| C11 | C10 | C15 | H34 | 176.5° | 180.0° |
| C10 | C11 | C12 | H33 | 179.7° | 180.0° |
| C15 | C10 | C8 | C7 | 155.8° | 135.0° |
| C15 | C10 | C8 | N9 | 19.7° | 45.3° |
| C15 | C10 | C11 | H32 | 177.9° | 180.0° |
| C21 | C20 | C19 | H36 | 180.0° | 180.0° |
| C21 | C20 | C19 | O26 | 175.3° | 180.0° |
| C20 | C21 | C16 | H37 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 0.4° | 0.0° |
| C20 | C21 | C16 | C7 | 174.3° | 180.0° |
| C20 | C21 | C16 | N17 | 1.0° | 0.1° |
| C20 | C19 | O26 | C27 | 173.4° | 180.0° |
| C20 | C19 | O26 | C18 | 175.4° | 180.0° |
| C19 | C20 | C21 | C16 | 0.6° | 0.0° |
| C20 | C19 | C18 | N17 | 0.6° | 0.0° |
| C20 | C19 | C18 | H35 | 179.4° | 179.7° |
| C19 | C20 | C21 | H37 | 179.4° | 179.9° |
| C27 | O26 | C19 | C18 | 2.0° | 0.0° |
| O26 | C27 | H42 | H43 | 120.0° | 120.0° |
| O26 | C27 | H42 | H44 | 120.0° | 120.0° |
| O26 | C27 | H43 | H44 | 120.0° | 120.0° |
| O26 | C19 | C18 | N17 | 174.7° | 180.0° |
| O26 | C19 | C18 | H35 | 5.3° | 0.3° |
| O26 | C19 | C20 | H36 | 4.7° | 0.0° |
| C19 | O26 | C27 | H42 | 180.0° | 60.0° |
| C19 | O26 | C27 | H43 | 60.0° | 180.0° |
| C19 | O26 | C27 | H44 | 60.0° | 60.0° |
| C10 | C8 | C7 | C16 | 3.4° | 0.1° |
| C10 | C8 | C7 | N9 | 175.9° | 179.8° |
| C10 | C8 | C7 | C1 | 176.0° | 180.0° |
| C10 | C8 | N9 | C2 | 175.6° | 179.9° |
| C8 | C10 | C15 | H34 | 8.1° | 0.0° |
| C8 | C10 | C11 | H32 | 6.9° | 0.0° |
| C10 | C8 | N9 | H31 | 4.4° | 0.2° |
| C21 | C16 | C7 | N17 | 175.6° | 179.9° |
| C21 | C16 | C7 | C8 | 55.9° | 180.0° |
| C21 | C16 | N17 | C18 | 1.2° | 0.1° |
| C21 | C16 | C7 | C1 | 115.5° | 0.1° |
| C16 | C21 | C20 | H36 | 179.4° | 180.0° |
| C19 | C18 | N17 | C16 | 1.0° | 0.1° |
| C19 | C18 | N17 | H35 | 180.0° | 179.8° |
| C18 | C19 | C20 | H36 | 179.6° | 180.0° |
| C16 | C7 | C8 | C1 | 172.6° | 179.9° |
| C16 | C7 | C8 | N9 | 172.4° | 179.7° |
| C7 | C16 | N17 | C18 | 174.3° | 180.0° |
| C16 | C7 | C1 | C2 | 172.0° | 179.9° |
| C16 | C7 | C1 | N6 | 6.7° | 0.3° |
| C7 | C16 | C21 | H37 | 5.7° | 0.1° |
| N17 | C16 | C7 | C8 | 128.5° | 0.1° |
| N17 | C16 | C7 | C1 | 60.1° | 180.0° |
| C16 | N17 | C18 | H35 | 179.0° | 179.7° |
| N17 | C16 | C21 | H37 | 179.0° | 180.0° |
| C7 | C8 | N9 | C2 | 0.9° | 0.3° |
| C8 | C7 | C1 | C2 | 1.1° | 0.0° |
| C8 | C7 | C1 | N6 | 179.8° | 179.8° |
| C7 | C8 | N9 | H31 | 179.1° | 180.0° |
| N9 | C8 | C7 | C1 | 0.1° | 0.2° |
| C8 | N9 | C2 | H31 | 180.0° | 179.6° |
| C8 | N9 | C2 | C1 | 1.6° | 0.3° |
| C8 | N9 | C2 | C3 | 176.5° | 179.7° |
| C7 | C1 | C2 | N9 | 1.6° | 0.2° |
| C7 | C1 | C2 | N6 | 178.9° | 179.8° |
| C7 | C1 | C2 | C3 | 176.8° | 179.8° |
| C7 | C1 | N6 | C5 | 177.2° | 179.7° |
| N9 | C2 | C1 | C3 | 178.4° | 180.0° |
| N9 | C2 | C1 | N6 | 179.5° | 180.0° |
| N9 | C2 | C3 | C4 | 179.4° | 180.0° |
| N9 | C2 | C3 | H28 | 0.6° | 0.0° |
| C2 | C1 | N6 | C5 | 1.3° | 0.0° |
| C1 | C2 | C3 | C4 | 1.4° | 0.0° |
| C1 | C2 | C3 | H28 | 178.6° | 180.0° |
| C1 | C2 | N9 | H31 | 178.4° | 180.0° |
| N6 | C1 | C2 | C3 | 2.1° | 0.0° |
| C1 | N6 | C5 | C4 | 0.1° | 0.0° |
| C1 | N6 | C5 | H30 | 179.9° | 180.0° |
| C2 | C3 | C4 | H28 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C2 | C3 | C4 | H29 | 179.9° | 179.9° |
| C3 | C2 | N9 | H31 | 3.5° | 0.0° |
| N6 | C5 | C4 | C3 | 0.7° | 0.1° |
| N6 | C5 | C4 | H30 | 180.0° | 179.9° |
| N6 | C5 | C4 | H29 | 179.3° | 180.0° |
| C3 | C4 | C5 | H29 | 180.0° | 179.9° |
| C3 | C4 | C5 | H30 | 179.3° | 180.0° |
| C5 | C4 | C3 | H28 | 179.9° | 179.9° |
| H36 | C20 | C21 | H37 | 0.6° | 0.1° |
| H32 | C11 | C12 | H33 | 0.3° | 0.0° |
| H42 | C27 | H43 | H44 | 120.0° | 120.0° |
| H28 | C3 | C4 | H29 | 0.1° | 0.0° |
| H29 | C4 | C5 | H30 | 0.7° | 0.1° |
| H40 | C25 | H39 | H41 | 120.0° | 120.0° |
