YJ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.35Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| N1 | C2 | doub | 1.31Å | 1.34Å | Aromatic |
| N1 | O1 | sing | 1.21Å | 1.33Å | Aromatic |
| C2 | C3 | sing | 1.48Å | 1.35Å | Aromatic |
| N2 | N5 | sing | 1.29Å | 1.33Å | Aromatic |
| N2 | C14 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | C14 | sing | 1.48Å | 1.36Å | |
| C5 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| O1 | C7 | sing | 1.34Å | 1.35Å | Aromatic |
| N5 | N4 | sing | 1.29Å | 1.34Å | Aromatic |
| C14 | N3 | sing | 1.34Å | 1.33Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.36Å | Aromatic |
| C3 | C7 | doub | 1.39Å | 1.36Å | Aromatic |
| C7 | C8 | sing | 1.47Å | 1.35Å | |
| N4 | N3 | doub | 1.29Å | 1.34Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | O2 | sing | 1.36Å | 1.35Å | |
| O2 | C15 | sing | 1.43Å | 1.42Å | |
| C15 | C18 | sing | 1.53Å | 1.51Å | |
| C15 | C19 | sing | 1.53Å | 1.55Å | |
| C18 | C17 | sing | 1.53Å | 1.50Å | |
| C17 | N6 | sing | 1.47Å | 1.47Å | |
| C19 | C16 | sing | 1.53Å | 1.51Å | |
| C16 | N6 | sing | 1.47Å | 1.47Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| N5 | H2 | sing | 0.97Å | 1.00Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| N6 | H15 | sing | 1.01Å | 1.00Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| C1 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 121.4° | 119.8° |
| C1 | C6 | C5 | 118.9° | 121.8° |
| C1 | C6 | H3 | 120.5° | 119.1° |
| C6 | C1 | H19 | 119.3° | 120.1° |
| C1 | C2 | N1 | 128.5° | 136.4° |
| C1 | C2 | C3 | 121.9° | 118.5° |
| C2 | C1 | H19 | 119.3° | 120.1° |
| C6 | C5 | C14 | 119.5° | 119.4° |
| C6 | C5 | C4 | 117.2° | 121.3° |
| C5 | C6 | H3 | 120.6° | 119.1° |
| C2 | N1 | O1 | 108.1° | 112.5° |
| N1 | C2 | C3 | 109.6° | 105.1° |
| N1 | O1 | C7 | 108.0° | 113.5° |
| C2 | C3 | C4 | 118.5° | 119.4° |
| C2 | C3 | C7 | 105.9° | 103.1° |
| N5 | N2 | C14 | 108.2° | 107.8° |
| N2 | N5 | N4 | 107.4° | 109.4° |
| N2 | N5 | H2 | 126.3° | 125.3° |
| N2 | C14 | C5 | 126.3° | 126.7° |
| N2 | C14 | N3 | 108.2° | 106.6° |
| C14 | C5 | C4 | 123.3° | 119.3° |
| C5 | C14 | N3 | 125.5° | 126.7° |
| C5 | C4 | C3 | 122.1° | 119.1° |
| C5 | C4 | H1 | 118.9° | 120.4° |
| O1 | C7 | C3 | 108.5° | 105.8° |
| O1 | C7 | C8 | 118.8° | 127.1° |
| N5 | N4 | N3 | 108.6° | 108.9° |
| N4 | N5 | H2 | 126.3° | 125.4° |
| C14 | N3 | N4 | 107.6° | 107.3° |
| C4 | C3 | C7 | 135.7° | 137.5° |
| C3 | C4 | H1 | 119.0° | 120.4° |
| C3 | C7 | C8 | 132.7° | 127.1° |
| C7 | C8 | C9 | 117.2° | 120.2° |
| C7 | C8 | C13 | 124.9° | 120.1° |
| C9 | C8 | C13 | 117.9° | 119.7° |
| C8 | C9 | C10 | 122.2° | 119.9° |
| C8 | C9 | H4 | 118.9° | 120.0° |
| C8 | C13 | C12 | 119.8° | 119.8° |
| C8 | C13 | H18 | 120.1° | 120.1° |
| C9 | C10 | C11 | 119.3° | 120.3° |
| C10 | C9 | H4 | 118.9° | 120.1° |
| C9 | C10 | H5 | 120.3° | 119.9° |
| C13 | C12 | C11 | 121.2° | 120.0° |
| C13 | C12 | O2 | 120.4° | 120.0° |
| C12 | C13 | H18 | 120.1° | 120.1° |
| C10 | C11 | C12 | 119.4° | 120.3° |
| C11 | C10 | H5 | 120.3° | 119.9° |
| C10 | C11 | H6 | 120.3° | 119.9° |
| C11 | C12 | O2 | 118.2° | 120.0° |
| C12 | C11 | H6 | 120.3° | 119.8° |
| C12 | O2 | C15 | 127.0° | 117.0° |
| O2 | C15 | C18 | 103.3° | 109.5° |
| O2 | C15 | C19 | 109.8° | 109.5° |
| O2 | C15 | H17 | 112.5° | 109.6° |
| C18 | C15 | C19 | 109.1° | 109.1° |
| C15 | C18 | C17 | 107.8° | 109.3° |
| C15 | C18 | H13 | 109.9° | 109.5° |
| C15 | C18 | H14 | 109.9° | 109.5° |
| C18 | C15 | H17 | 111.2° | 109.5° |
| C15 | C19 | C16 | 107.1° | 109.3° |
| C15 | C19 | H11 | 110.1° | 109.5° |
| C15 | C19 | H12 | 110.1° | 109.5° |
| C19 | C15 | H17 | 110.7° | 109.5° |
| C18 | C17 | N6 | 109.2° | 109.5° |
| C18 | C17 | H9 | 109.6° | 109.4° |
| C18 | C17 | H10 | 109.6° | 109.4° |
| C17 | C18 | H13 | 109.9° | 109.5° |
| C17 | C18 | H14 | 109.9° | 109.5° |
| C17 | N6 | C16 | 111.9° | 111.2° |
| N6 | C17 | H9 | 109.6° | 109.5° |
| N6 | C17 | H10 | 109.5° | 109.5° |
| C17 | N6 | H15 | 108.8° | 111.0° |
| C19 | C16 | N6 | 106.1° | 109.5° |
| C19 | C16 | H7 | 110.3° | 109.5° |
| C19 | C16 | H8 | 110.3° | 109.5° |
| C16 | C19 | H11 | 110.0° | 109.5° |
| C16 | C19 | H12 | 110.1° | 109.5° |
| N6 | C16 | H7 | 110.3° | 109.4° |
| N6 | C16 | H8 | 110.3° | 109.5° |
| C16 | N6 | H15 | 108.9° | 111.0° |
| H7 | C16 | H8 | 109.5° | 109.4° |
| H9 | C17 | H10 | 109.4° | 109.5° |
| H11 | C19 | H12 | 109.4° | 109.5° |
| H13 | C18 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H19 | 180.0° | 180.0° |
| C1 | C6 | C5 | H3 | 180.0° | 180.0° |
| C6 | C1 | C2 | N1 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C1 | C6 | C5 | C14 | 178.6° | 180.0° |
| C1 | C6 | C5 | C4 | 0.4° | 0.1° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C1 | C2 | N1 | C3 | 180.0° | 180.0° |
| C1 | C2 | N1 | O1 | 179.7° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.1° |
| C1 | C2 | C3 | C7 | 179.9° | 180.0° |
| C2 | C1 | C6 | H3 | 179.9° | 180.0° |
| C6 | C5 | C14 | N2 | 0.5° | 0.4° |
| C6 | C5 | C14 | C4 | 178.0° | 179.9° |
| C6 | C5 | C14 | N3 | 177.7° | 180.0° |
| C6 | C5 | C4 | C3 | 0.5° | 0.1° |
| C6 | C5 | C4 | H1 | 179.5° | 179.9° |
| C5 | C6 | C1 | H19 | 179.9° | 180.0° |
| C2 | N1 | O1 | C7 | 0.3° | 0.0° |
| N1 | C2 | C3 | C4 | 179.8° | 180.0° |
| N1 | C2 | C3 | C7 | 0.1° | 0.0° |
| N1 | C2 | C1 | H19 | 0.3° | 0.0° |
| O1 | N1 | C2 | C3 | 0.3° | 0.0° |
| N1 | O1 | C7 | C3 | 0.2° | 0.0° |
| N1 | O1 | C7 | C8 | 179.5° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C7 | O1 | 0.0° | 0.0° |
| C2 | C3 | C4 | C7 | 179.9° | 179.9° |
| C2 | C3 | C7 | C8 | 179.6° | 180.0° |
| C2 | C3 | C4 | H1 | 179.8° | 180.0° |
| C3 | C2 | C1 | H19 | 179.8° | 179.9° |
| N5 | N2 | C14 | C5 | 178.4° | 179.9° |
| N2 | N5 | N4 | H2 | 180.0° | 179.7° |
| N5 | N2 | C14 | N3 | 0.0° | 0.2° |
| N2 | N5 | N4 | N3 | 0.3° | 0.3° |
| N2 | C14 | C5 | N3 | 178.2° | 179.6° |
| N2 | C14 | C5 | C4 | 178.5° | 179.5° |
| C14 | N2 | N5 | N4 | 0.2° | 0.0° |
| N2 | C14 | N3 | N4 | 0.2° | 0.4° |
| C14 | N2 | N5 | H2 | 179.8° | 179.7° |
| C14 | C5 | C4 | C3 | 178.6° | 179.9° |
| C5 | C14 | N3 | N4 | 178.7° | 180.0° |
| C14 | C5 | C4 | H1 | 1.4° | 0.0° |
| C14 | C5 | C6 | H3 | 1.4° | 0.1° |
| C4 | C5 | C14 | N3 | 0.3° | 0.1° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| C5 | C4 | C3 | C7 | 179.7° | 179.9° |
| C4 | C5 | C6 | H3 | 179.6° | 179.9° |
| O1 | C7 | C3 | C4 | 180.0° | 179.9° |
| O1 | C7 | C3 | C8 | 179.6° | 179.9° |
| O1 | C7 | C8 | C9 | 32.9° | 46.6° |
| O1 | C7 | C8 | C13 | 145.4° | 133.2° |
| N5 | N4 | N3 | C14 | 0.3° | 0.4° |
| C4 | C3 | C7 | C8 | 0.4° | 0.1° |
| C3 | C7 | C8 | C9 | 146.7° | 133.5° |
| C3 | C7 | C8 | C13 | 35.0° | 46.8° |
| C7 | C3 | C4 | H1 | 0.3° | 0.1° |
| C7 | C8 | C9 | C13 | 178.4° | 179.8° |
| C7 | C8 | C9 | C10 | 178.8° | 179.7° |
| C7 | C8 | C13 | C12 | 180.0° | 179.8° |
| C7 | C8 | C9 | H4 | 1.2° | 0.3° |
| C7 | C8 | C13 | H18 | 0.1° | 0.2° |
| N3 | N4 | N5 | H2 | 179.7° | 180.0° |
| C8 | C9 | C10 | H4 | 180.0° | 180.0° |
| C9 | C8 | C13 | C12 | 1.7° | 0.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.0° |
| C8 | C9 | C10 | H5 | 179.8° | 180.0° |
| C9 | C8 | C13 | H18 | 178.3° | 180.0° |
| C13 | C8 | C9 | C10 | 0.4° | 0.0° |
| C8 | C13 | C12 | H18 | 180.0° | 180.0° |
| C8 | C13 | C12 | C11 | 2.4° | 0.0° |
| C8 | C13 | C12 | O2 | 177.4° | 180.0° |
| C13 | C8 | C9 | H4 | 179.6° | 180.0° |
| C9 | C10 | C11 | H5 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.4° | 0.0° |
| C9 | C10 | C11 | H6 | 179.6° | 180.0° |
| C13 | C12 | C11 | C10 | 1.8° | 0.0° |
| C13 | C12 | C11 | O2 | 175.0° | 180.0° |
| C13 | C12 | O2 | C15 | 97.1° | 174.5° |
| C13 | C12 | C11 | H6 | 178.2° | 180.0° |
| C10 | C11 | C12 | H6 | 180.0° | 180.0° |
| C10 | C11 | C12 | O2 | 176.8° | 180.0° |
| C11 | C10 | C9 | H4 | 179.8° | 179.9° |
| C11 | C12 | O2 | C15 | 87.8° | 5.5° |
| C12 | C11 | C10 | H5 | 179.5° | 179.9° |
| C11 | C12 | C13 | H18 | 177.6° | 179.9° |
| C12 | O2 | C15 | C18 | 133.8° | 155.4° |
| C12 | O2 | C15 | C19 | 110.0° | 85.0° |
| O2 | C12 | C11 | H6 | 3.2° | 0.0° |
| C12 | O2 | C15 | H17 | 13.8° | 35.2° |
| O2 | C12 | C13 | H18 | 2.7° | 0.1° |
| O2 | C15 | C18 | C19 | 116.7° | 119.9° |
| O2 | C15 | C18 | H17 | 121.0° | 120.2° |
| O2 | C15 | C19 | H17 | 124.8° | 120.2° |
| O2 | C15 | C18 | C17 | 74.8° | 177.5° |
| O2 | C15 | C19 | C16 | 137.6° | 177.5° |
| O2 | C15 | C19 | H11 | 102.8° | 57.6° |
| O2 | C15 | C19 | H12 | 18.0° | 62.5° |
| O2 | C15 | C18 | H13 | 44.9° | 62.5° |
| O2 | C15 | C18 | H14 | 165.5° | 57.6° |
| C18 | C15 | C19 | H17 | 122.6° | 119.9° |
| C15 | C18 | C17 | H13 | 119.7° | 119.9° |
| C15 | C18 | C17 | H14 | 119.7° | 120.0° |
| C15 | C18 | C17 | N6 | 69.5° | 59.2° |
| C18 | C15 | C19 | C16 | 25.0° | 57.6° |
| C15 | C18 | C17 | H9 | 50.5° | 179.2° |
| C15 | C18 | C17 | H10 | 170.6° | 60.9° |
| C18 | C15 | C19 | H11 | 144.7° | 62.3° |
| C18 | C15 | C19 | H12 | 94.6° | 177.6° |
| C15 | C18 | H13 | H14 | 120.8° | 120.1° |
| C19 | C15 | C18 | C17 | 41.9° | 57.7° |
| C15 | C19 | C16 | H11 | 119.7° | 120.0° |
| C15 | C19 | C16 | H12 | 119.6° | 120.0° |
| C15 | C19 | C16 | N6 | 72.7° | 59.2° |
| C15 | C19 | C16 | H7 | 46.8° | 60.9° |
| C15 | C19 | C16 | H8 | 167.9° | 179.2° |
| C15 | C19 | H11 | H12 | 121.1° | 120.2° |
| C19 | C15 | C18 | H13 | 161.7° | 177.6° |
| C19 | C15 | C18 | H14 | 77.8° | 62.3° |
| C18 | C17 | N6 | H9 | 120.0° | 120.0° |
| C18 | C17 | N6 | H10 | 120.0° | 120.0° |
| C18 | C17 | N6 | C16 | 21.6° | 61.7° |
| C18 | C17 | H9 | H10 | 120.2° | 119.9° |
| C17 | C18 | H13 | H14 | 120.8° | 120.1° |
| C18 | C17 | N6 | H15 | 142.0° | 62.4° |
| C17 | C18 | C15 | H17 | 164.2° | 62.2° |
| C17 | N6 | C16 | C19 | 47.1° | 61.7° |
| C17 | N6 | C16 | H15 | 120.4° | 124.1° |
| C17 | N6 | C16 | H7 | 72.4° | 58.3° |
| C17 | N6 | C16 | H8 | 166.5° | 178.2° |
| N6 | C17 | H9 | H10 | 120.1° | 120.0° |
| N6 | C17 | C18 | H13 | 170.8° | 179.1° |
| N6 | C17 | C18 | H14 | 50.3° | 60.8° |
| C19 | C16 | N6 | H7 | 119.5° | 120.0° |
| C19 | C16 | N6 | H8 | 119.4° | 120.1° |
| C19 | C16 | H7 | H8 | 121.6° | 120.0° |
| C16 | C19 | H11 | H12 | 121.1° | 120.0° |
| C19 | C16 | N6 | H15 | 73.3° | 62.4° |
| C16 | C19 | C15 | H17 | 97.6° | 62.3° |
| N6 | C16 | H7 | H8 | 121.6° | 119.9° |
| C16 | N6 | C17 | H9 | 98.4° | 178.3° |
| C16 | N6 | C17 | H10 | 141.6° | 58.3° |
| N6 | C16 | C19 | H11 | 167.6° | 60.8° |
| N6 | C16 | C19 | H12 | 46.9° | 179.2° |
| H3 | C6 | C1 | H19 | 0.1° | 0.0° |
| H4 | C9 | C10 | H5 | 0.2° | 0.0° |
| H5 | C10 | C11 | H6 | 0.4° | 0.0° |
| H7 | C16 | C19 | H11 | 72.9° | 179.2° |
| H7 | C16 | C19 | H12 | 166.4° | 59.1° |
| H7 | C16 | N6 | H15 | 167.3° | 177.6° |
| H8 | C16 | C19 | H11 | 48.2° | 59.3° |
| H8 | C16 | C19 | H12 | 72.5° | 60.8° |
| H8 | C16 | N6 | H15 | 46.2° | 57.7° |
| H9 | C17 | C18 | H13 | 69.2° | 60.9° |
| H9 | C17 | C18 | H14 | 170.2° | 59.2° |
| H9 | C17 | N6 | H15 | 22.0° | 57.6° |
| H10 | C17 | C18 | H13 | 50.8° | 59.1° |
| H10 | C17 | C18 | H14 | 69.7° | 179.2° |
| H10 | C17 | N6 | H15 | 98.0° | 177.6° |
| H11 | C19 | C15 | H17 | 22.1° | 177.8° |
| H12 | C19 | C15 | H17 | 142.8° | 57.7° |
| H13 | C18 | C15 | H17 | 76.0° | 57.7° |
| H14 | C18 | C15 | H17 | 44.5° | 177.8° |
