Y47
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.48Å | |
| C2 | C3 | doub | 1.35Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.37Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.44Å | |
| C6 | O1 | doub | 1.22Å | 1.22Å | |
| C6 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C7 | sing | 1.47Å | 1.46Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C8 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C9 | sing | 1.35Å | 1.35Å | |
| C9 | O2 | doub | 1.22Å | 1.23Å | |
| C9 | N3 | sing | 1.35Å | 1.35Å | |
| N3 | C10 | sing | 1.47Å | 1.46Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| N4 | C15 | doub | 1.32Å | 1.35Å | Aromatic |
| N2 | C16 | sing | 1.47Å | 1.47Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C5 | O3 | sing | 1.35Å | 1.38Å | Aromatic |
| C2 | O3 | sing | 1.34Å | 1.37Å | Aromatic |
| N1 | C17 | sing | 1.47Å | 1.46Å | |
| C11 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 133.3° | 125.6° |
| C1 | C2 | O3 | 116.9° | 125.6° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C3 | C4 | 107.3° | 107.1° |
| C3 | C2 | O3 | 109.8° | 108.8° |
| C2 | C3 | H4 | 126.4° | 126.5° |
| C3 | C4 | C5 | 107.3° | 106.7° |
| C3 | C4 | H5 | 126.4° | 126.6° |
| C4 | C3 | H4 | 126.4° | 126.4° |
| C4 | C5 | C6 | 128.9° | 125.9° |
| C4 | C5 | O3 | 109.1° | 108.0° |
| C5 | C4 | H5 | 126.4° | 126.7° |
| C5 | C6 | O1 | 115.6° | 120.0° |
| C5 | C6 | N1 | 125.0° | 120.0° |
| C6 | C5 | O3 | 122.0° | 126.0° |
| O1 | C6 | N1 | 119.2° | 120.0° |
| C6 | N1 | C7 | 123.4° | 120.6° |
| C6 | N1 | C17 | 126.1° | 120.6° |
| N1 | C7 | C8 | 108.1° | 108.6° |
| C7 | N1 | C17 | 110.2° | 118.8° |
| N1 | C7 | H6 | 109.8° | 109.6° |
| N1 | C7 | H7 | 109.8° | 109.6° |
| C7 | C8 | N2 | 111.0° | 108.6° |
| C8 | C7 | H6 | 109.8° | 109.6° |
| C8 | C7 | H7 | 109.8° | 109.6° |
| C7 | C8 | H9 | 109.1° | 109.6° |
| C7 | C8 | H8 | 109.1° | 109.6° |
| C8 | N2 | C9 | 124.5° | 120.6° |
| C8 | N2 | C16 | 114.7° | 118.8° |
| N2 | C8 | H9 | 109.1° | 109.7° |
| N2 | C8 | H8 | 109.1° | 109.6° |
| N2 | C9 | O2 | 120.1° | 120.0° |
| N2 | C9 | N3 | 119.0° | 120.0° |
| C9 | N2 | C16 | 120.7° | 120.6° |
| O2 | C9 | N3 | 120.9° | 120.0° |
| C9 | N3 | C10 | 122.4° | 120.0° |
| C9 | N3 | H10 | 118.8° | 120.0° |
| N3 | C10 | C11 | 114.6° | 109.5° |
| C10 | N3 | H10 | 118.8° | 120.0° |
| N3 | C10 | H11 | 108.2° | 109.5° |
| N3 | C10 | H12 | 108.2° | 109.5° |
| C10 | C11 | C12 | 122.1° | 120.4° |
| C10 | C11 | C15 | 120.8° | 120.5° |
| C11 | C10 | H11 | 108.2° | 109.5° |
| C11 | C10 | H12 | 108.2° | 109.4° |
| C11 | C12 | C13 | 120.3° | 118.4° |
| C12 | C11 | C15 | 116.9° | 119.2° |
| C11 | C12 | H13 | 119.8° | 120.8° |
| C12 | C13 | C14 | 118.5° | 119.2° |
| C12 | C13 | H14 | 120.8° | 120.5° |
| C13 | C12 | H13 | 119.9° | 120.8° |
| C13 | C14 | N4 | 122.9° | 120.7° |
| C14 | C13 | H14 | 120.8° | 120.4° |
| C13 | C14 | H15 | 118.5° | 119.6° |
| C14 | N4 | C15 | 117.2° | 121.8° |
| N4 | C14 | H15 | 118.6° | 119.6° |
| N4 | C15 | C11 | 124.2° | 120.7° |
| N4 | C15 | H16 | 117.9° | 119.6° |
| N2 | C16 | C17 | 111.9° | 108.6° |
| N2 | C16 | H17 | 108.9° | 109.6° |
| N2 | C16 | H18 | 108.9° | 109.7° |
| C16 | C17 | N1 | 108.9° | 108.6° |
| C16 | C17 | H20 | 109.6° | 109.6° |
| C16 | C17 | H19 | 109.6° | 109.7° |
| C17 | C16 | H17 | 108.9° | 109.6° |
| C17 | C16 | H18 | 108.9° | 109.6° |
| C5 | O3 | C2 | 106.5° | 109.4° |
| N1 | C17 | H20 | 109.6° | 109.6° |
| N1 | C17 | H19 | 109.6° | 109.6° |
| C11 | C15 | H16 | 117.9° | 119.6° |
| H6 | C7 | H7 | 109.5° | 109.8° |
| H9 | C8 | H8 | 109.5° | 109.7° |
| H11 | C10 | H12 | 109.4° | 109.4° |
| H20 | C17 | H19 | 109.5° | 109.6° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.4° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H17 | C16 | H18 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | O3 | 179.0° | 179.8° |
| C1 | C2 | C3 | C4 | 179.7° | 180.0° |
| C1 | C2 | O3 | C5 | 178.6° | 179.8° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 0.3° | 0.3° |
| C2 | C3 | C4 | H4 | 180.0° | 179.6° |
| C2 | C3 | C4 | C5 | 1.7° | 0.0° |
| C3 | C2 | O3 | C5 | 0.6° | 0.4° |
| C2 | C3 | C4 | H5 | 178.3° | 179.8° |
| C3 | C2 | C1 | H3 | 179.0° | 89.9° |
| C3 | C2 | C1 | H2 | 59.0° | 150.0° |
| C3 | C2 | C1 | H1 | 61.0° | 30.0° |
| C3 | C4 | C5 | H5 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 178.0° | 179.7° |
| C3 | C4 | C5 | O3 | 2.1° | 0.2° |
| C4 | C3 | C2 | O3 | 0.7° | 0.3° |
| C4 | C5 | C6 | O3 | 179.9° | 179.9° |
| C4 | C5 | C6 | O1 | 15.3° | 6.0° |
| C4 | C5 | C6 | N1 | 169.6° | 174.0° |
| C4 | C5 | O3 | C2 | 1.7° | 0.4° |
| C5 | C4 | C3 | H4 | 178.3° | 179.7° |
| C5 | C6 | O1 | N1 | 175.4° | 180.0° |
| C5 | C6 | N1 | C7 | 161.2° | 5.6° |
| C6 | C5 | O3 | C2 | 178.4° | 179.5° |
| C5 | C6 | N1 | C17 | 13.4° | 174.2° |
| C6 | C5 | C4 | H5 | 2.0° | 0.1° |
| O1 | C6 | N1 | C7 | 13.7° | 174.5° |
| O1 | C6 | C5 | O3 | 164.8° | 174.0° |
| O1 | C6 | N1 | C17 | 171.7° | 5.8° |
| C6 | N1 | C7 | C17 | 175.4° | 179.7° |
| C6 | N1 | C7 | C8 | 110.4° | 124.5° |
| C6 | N1 | C17 | C16 | 112.2° | 124.5° |
| N1 | C6 | C5 | O3 | 10.3° | 6.1° |
| C6 | N1 | C7 | H6 | 129.9° | 115.8° |
| C6 | N1 | C7 | H7 | 9.4° | 4.8° |
| C6 | N1 | C17 | H20 | 127.9° | 4.8° |
| C6 | N1 | C17 | H19 | 7.7° | 115.6° |
| N1 | C7 | C8 | H6 | 119.8° | 119.7° |
| N1 | C7 | C8 | H7 | 119.8° | 119.7° |
| N1 | C7 | C8 | N2 | 57.0° | 49.4° |
| C7 | N1 | C17 | C16 | 63.0° | 55.2° |
| N1 | C7 | H6 | H7 | 120.6° | 120.5° |
| N1 | C7 | C8 | H9 | 177.2° | 169.2° |
| N1 | C7 | C8 | H8 | 63.3° | 70.3° |
| C7 | N1 | C17 | H20 | 56.9° | 175.0° |
| C7 | N1 | C17 | H19 | 177.1° | 64.7° |
| C7 | C8 | N2 | H9 | 120.2° | 119.7° |
| C7 | C8 | N2 | H8 | 120.2° | 119.7° |
| C7 | C8 | N2 | C9 | 134.6° | 124.8° |
| C7 | C8 | N2 | C16 | 49.8° | 55.3° |
| C8 | C7 | N1 | C17 | 65.0° | 55.2° |
| C8 | C7 | H6 | H7 | 120.7° | 120.4° |
| C7 | C8 | H9 | H8 | 119.3° | 120.4° |
| C8 | N2 | C9 | C16 | 175.3° | 180.0° |
| C8 | N2 | C9 | O2 | 177.4° | 174.8° |
| C8 | N2 | C9 | N3 | 3.2° | 5.1° |
| C8 | N2 | C16 | C17 | 47.8° | 55.3° |
| N2 | C8 | C7 | H6 | 62.8° | 70.3° |
| N2 | C8 | C7 | H7 | 176.7° | 169.2° |
| N2 | C8 | H9 | H8 | 119.3° | 120.5° |
| C8 | N2 | C16 | H17 | 168.2° | 64.5° |
| C8 | N2 | C16 | H18 | 72.5° | 175.1° |
| N2 | C9 | O2 | N3 | 179.4° | 179.9° |
| N2 | C9 | N3 | C10 | 159.5° | 174.9° |
| C9 | N2 | C16 | C17 | 136.4° | 124.7° |
| N2 | C9 | N3 | H10 | 20.5° | 5.0° |
| C9 | N2 | C8 | H9 | 14.3° | 5.0° |
| C9 | N2 | C8 | H8 | 105.2° | 115.5° |
| C9 | N2 | C16 | H17 | 16.0° | 115.5° |
| C9 | N2 | C16 | H18 | 103.3° | 4.9° |
| O2 | C9 | N3 | C10 | 21.2° | 5.2° |
| O2 | C9 | N2 | C16 | 7.2° | 5.2° |
| O2 | C9 | N3 | H10 | 158.8° | 174.9° |
| C9 | N3 | C10 | H10 | 180.0° | 179.9° |
| C9 | N3 | C10 | C11 | 97.1° | 179.9° |
| N3 | C9 | N2 | C16 | 172.1° | 174.9° |
| C9 | N3 | C10 | H11 | 23.7° | 60.0° |
| C9 | N3 | C10 | H12 | 142.2° | 60.0° |
| N3 | C10 | C11 | H11 | 120.8° | 120.1° |
| N3 | C10 | C11 | H12 | 120.8° | 120.0° |
| N3 | C10 | C11 | C12 | 142.0° | 90.0° |
| N3 | C10 | C11 | C15 | 41.6° | 90.5° |
| N3 | C10 | H11 | H12 | 117.7° | 120.0° |
| C10 | C11 | C12 | C15 | 176.6° | 179.5° |
| C10 | C11 | C12 | C13 | 179.0° | 180.0° |
| C10 | C11 | C15 | N4 | 179.0° | 179.7° |
| C11 | C10 | N3 | H10 | 82.9° | 0.0° |
| C11 | C10 | H11 | H12 | 117.6° | 120.0° |
| C10 | C11 | C15 | H16 | 1.0° | 0.5° |
| C10 | C11 | C12 | H13 | 1.0° | 0.1° |
| C11 | C12 | C13 | H13 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.1° | 0.0° |
| C12 | C11 | C15 | N4 | 2.4° | 0.8° |
| C12 | C11 | C10 | H11 | 21.2° | 30.1° |
| C12 | C11 | C10 | H12 | 97.3° | 150.0° |
| C11 | C12 | C13 | H14 | 178.9° | 179.7° |
| C12 | C11 | C15 | H16 | 177.6° | 180.0° |
| C12 | C13 | C14 | H14 | 180.0° | 179.7° |
| C12 | C13 | C14 | N4 | 0.3° | 0.2° |
| C13 | C12 | C11 | C15 | 2.4° | 0.5° |
| C12 | C13 | C14 | H15 | 179.7° | 179.7° |
| C13 | C14 | N4 | H15 | 180.0° | 179.9° |
| C13 | C14 | N4 | C15 | 0.4° | 0.0° |
| C14 | C13 | C12 | H13 | 178.9° | 179.9° |
| C14 | N4 | C15 | C11 | 1.0° | 0.6° |
| N4 | C14 | C13 | H14 | 179.7° | 180.0° |
| C14 | N4 | C15 | H16 | 179.0° | 179.8° |
| N4 | C15 | C11 | H16 | 180.0° | 179.2° |
| C15 | N4 | C14 | H15 | 179.6° | 180.0° |
| N2 | C16 | C17 | H17 | 120.4° | 119.8° |
| N2 | C16 | C17 | H18 | 120.4° | 119.8° |
| N2 | C16 | C17 | N1 | 52.9° | 49.4° |
| C16 | N2 | C8 | H9 | 170.1° | 175.0° |
| C16 | N2 | C8 | H8 | 70.4° | 64.5° |
| N2 | C16 | C17 | H20 | 67.0° | 169.2° |
| N2 | C16 | C17 | H19 | 172.8° | 70.4° |
| N2 | C16 | H17 | H18 | 118.9° | 120.4° |
| C16 | C17 | N1 | H20 | 119.9° | 119.7° |
| C16 | C17 | N1 | H19 | 119.9° | 119.9° |
| C16 | C17 | H20 | H19 | 120.2° | 120.5° |
| C17 | C16 | H17 | H18 | 118.9° | 120.4° |
| O3 | C5 | C4 | H5 | 177.9° | 180.0° |
| O3 | C2 | C1 | H3 | 0.0° | 89.8° |
| O3 | C2 | C1 | H2 | 120.0° | 30.3° |
| O3 | C2 | C1 | H1 | 120.0° | 150.3° |
| O3 | C2 | C3 | H4 | 179.3° | 179.9° |
| C17 | N1 | C7 | H6 | 54.8° | 64.5° |
| C17 | N1 | C7 | H7 | 175.2° | 174.9° |
| N1 | C17 | H20 | H19 | 120.3° | 120.3° |
| N1 | C17 | C16 | H17 | 173.2° | 70.3° |
| N1 | C17 | C16 | H18 | 67.5° | 169.3° |
| C15 | C11 | C10 | H11 | 162.4° | 149.5° |
| C15 | C11 | C10 | H12 | 79.2° | 29.5° |
| C15 | C11 | C12 | H13 | 177.6° | 179.4° |
| H10 | N3 | C10 | H11 | 156.3° | 120.1° |
| H10 | N3 | C10 | H12 | 37.9° | 119.9° |
| H5 | C4 | C3 | H4 | 1.7° | 0.1° |
| H6 | C7 | C8 | H9 | 57.4° | 49.4° |
| H6 | C7 | C8 | H8 | 177.0° | 169.9° |
| H7 | C7 | C8 | H9 | 63.0° | 71.1° |
| H7 | C7 | C8 | H8 | 56.5° | 49.4° |
| H14 | C13 | C12 | H13 | 1.1° | 0.4° |
| H14 | C13 | C14 | H15 | 0.3° | 0.1° |
| H20 | C17 | C16 | H17 | 53.3° | 49.4° |
| H20 | C17 | C16 | H18 | 172.6° | 71.0° |
| H19 | C17 | C16 | H17 | 66.9° | 169.8° |
| H19 | C17 | C16 | H18 | 52.4° | 49.4° |
| H3 | C1 | H2 | H1 | 120.0° | 120.0° |
