Y44
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.23Å | |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C2 | sing | 1.46Å | 1.45Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | N3 | sing | 1.35Å | 1.35Å | |
| N3 | C8 | sing | 1.47Å | 1.46Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | N4 | sing | 1.47Å | 1.47Å | |
| N4 | C10 | sing | 1.35Å | 1.35Å | |
| C10 | O2 | doub | 1.22Å | 1.23Å | |
| C10 | C11 | sing | 1.47Å | 1.43Å | |
| C11 | C12 | doub | 1.37Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.37Å | 1.42Å | Aromatic |
| C13 | C14 | doub | 1.34Å | 1.34Å | Aromatic |
| C14 | S1 | sing | 1.71Å | 1.70Å | Aromatic |
| N4 | C15 | sing | 1.47Å | 1.46Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C3 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | C16 | sing | 1.47Å | 1.46Å | |
| C11 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 121.6° | 120.0° |
| O1 | C1 | N3 | 120.7° | 120.0° |
| C1 | N1 | C2 | 122.7° | 120.0° |
| N1 | C1 | N3 | 117.5° | 120.0° |
| C1 | N1 | H1 | 118.6° | 120.0° |
| N1 | C2 | C3 | 113.1° | 109.4° |
| C2 | N1 | H1 | 118.6° | 120.0° |
| N1 | C2 | H2 | 108.5° | 109.5° |
| N1 | C2 | H3 | 108.6° | 109.5° |
| C2 | C3 | C4 | 122.0° | 120.4° |
| C2 | C3 | C7 | 121.0° | 120.4° |
| C3 | C2 | H2 | 108.6° | 109.5° |
| C3 | C2 | H3 | 108.6° | 109.5° |
| C3 | C4 | C5 | 120.1° | 118.4° |
| C4 | C3 | C7 | 117.1° | 119.2° |
| C3 | C4 | H4 | 120.0° | 120.8° |
| C4 | C5 | C6 | 118.5° | 119.2° |
| C5 | C4 | H4 | 120.0° | 120.8° |
| C4 | C5 | H5 | 120.7° | 120.4° |
| C5 | C6 | N2 | 123.3° | 120.8° |
| C6 | C5 | H5 | 120.7° | 120.4° |
| C5 | C6 | H6 | 118.3° | 119.6° |
| C6 | N2 | C7 | 116.9° | 121.7° |
| N2 | C6 | H6 | 118.3° | 119.7° |
| N2 | C7 | C3 | 124.1° | 120.8° |
| N2 | C7 | H7 | 118.0° | 119.6° |
| C1 | N3 | C8 | 123.2° | 120.6° |
| C1 | N3 | C16 | 123.8° | 120.6° |
| N3 | C8 | C9 | 111.6° | 108.6° |
| C8 | N3 | C16 | 113.0° | 118.8° |
| N3 | C8 | H9 | 108.9° | 109.6° |
| N3 | C8 | H8 | 109.0° | 109.6° |
| C8 | C9 | N4 | 111.0° | 108.6° |
| C9 | C8 | H9 | 108.9° | 109.6° |
| C9 | C8 | H8 | 108.9° | 109.6° |
| C8 | C9 | H11 | 109.1° | 109.6° |
| C8 | C9 | H10 | 109.1° | 109.6° |
| C9 | N4 | C10 | 127.2° | 120.6° |
| C9 | N4 | C15 | 113.6° | 118.9° |
| N4 | C9 | H11 | 109.1° | 109.6° |
| N4 | C9 | H10 | 109.1° | 109.5° |
| N4 | C10 | O2 | 121.7° | 119.9° |
| N4 | C10 | C11 | 119.2° | 120.0° |
| C10 | N4 | C15 | 119.1° | 120.6° |
| O2 | C10 | C11 | 118.8° | 120.1° |
| C10 | C11 | C12 | 131.2° | 125.4° |
| C10 | C11 | S1 | 118.2° | 125.5° |
| C11 | C12 | C13 | 111.3° | 113.3° |
| C12 | C11 | S1 | 110.6° | 109.1° |
| C11 | C12 | H12 | 124.4° | 123.4° |
| C12 | C13 | C14 | 113.0° | 115.1° |
| C12 | C13 | H13 | 123.5° | 122.4° |
| C13 | C12 | H12 | 124.4° | 123.4° |
| C13 | C14 | S1 | 112.4° | 111.0° |
| C14 | C13 | H13 | 123.5° | 122.4° |
| C13 | C14 | H14 | 123.8° | 124.5° |
| C14 | S1 | C11 | 91.7° | 91.6° |
| S1 | C14 | H14 | 123.8° | 124.5° |
| N4 | C15 | C16 | 108.3° | 108.6° |
| N4 | C15 | H16 | 109.8° | 109.6° |
| N4 | C15 | H15 | 109.8° | 109.8° |
| C15 | C16 | N3 | 109.7° | 108.6° |
| C16 | C15 | H16 | 109.8° | 109.6° |
| C16 | C15 | H15 | 109.8° | 109.5° |
| C15 | C16 | H18 | 109.4° | 109.6° |
| C15 | C16 | H17 | 109.4° | 109.6° |
| C3 | C7 | H7 | 118.0° | 119.6° |
| N3 | C16 | H18 | 109.4° | 109.5° |
| N3 | C16 | H17 | 109.4° | 109.7° |
| H9 | C8 | H8 | 109.5° | 109.8° |
| H16 | C15 | H15 | 109.5° | 109.6° |
| H18 | C16 | H17 | 109.5° | 109.8° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H11 | C9 | H10 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | N3 | 175.8° | 179.9° |
| O1 | C1 | N1 | C2 | 21.8° | 0.6° |
| O1 | C1 | N3 | C8 | 29.1° | 0.5° |
| O1 | C1 | N3 | C16 | 151.4° | 179.2° |
| O1 | C1 | N1 | H1 | 158.2° | 179.7° |
| C1 | N1 | C2 | H1 | 180.0° | 179.7° |
| C1 | N1 | C2 | C3 | 97.3° | 179.7° |
| N1 | C1 | N3 | C8 | 146.7° | 179.4° |
| N1 | C1 | N3 | C16 | 32.7° | 0.9° |
| C1 | N1 | C2 | H2 | 23.2° | 60.3° |
| C1 | N1 | C2 | H3 | 142.1° | 59.7° |
| N1 | C2 | C3 | H2 | 120.5° | 120.0° |
| N1 | C2 | C3 | H3 | 120.6° | 120.0° |
| N1 | C2 | C3 | C4 | 142.4° | 90.0° |
| C2 | N1 | C1 | N3 | 154.0° | 179.4° |
| N1 | C2 | C3 | C7 | 38.0° | 90.0° |
| N1 | C2 | H2 | H3 | 118.4° | 120.1° |
| C2 | C3 | C4 | C7 | 179.5° | 180.0° |
| C2 | C3 | C4 | C5 | 179.9° | 180.0° |
| C2 | C3 | C7 | N2 | 179.8° | 179.5° |
| C3 | C2 | N1 | H1 | 82.7° | 0.0° |
| C2 | C3 | C4 | H4 | 0.1° | 0.3° |
| C2 | C3 | C7 | H7 | 0.2° | 0.1° |
| C3 | C2 | H2 | H3 | 118.3° | 120.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.2° | 0.2° |
| C4 | C3 | C7 | N2 | 0.3° | 0.6° |
| C3 | C4 | C5 | H5 | 179.8° | 179.7° |
| C4 | C3 | C7 | H7 | 179.7° | 180.0° |
| C4 | C3 | C2 | H2 | 21.9° | 30.0° |
| C4 | C3 | C2 | H3 | 97.0° | 150.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | N2 | 0.0° | 0.1° |
| C5 | C4 | C3 | C7 | 0.3° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C6 | N2 | H6 | 180.0° | 179.9° |
| C5 | C6 | N2 | C7 | 0.0° | 0.7° |
| C6 | C5 | C4 | H4 | 179.8° | 179.9° |
| C6 | N2 | C7 | C3 | 0.1° | 0.9° |
| N2 | C6 | C5 | H5 | 180.0° | 179.9° |
| C6 | N2 | C7 | H7 | 179.9° | 179.7° |
| N2 | C7 | C3 | H7 | 180.0° | 179.4° |
| C7 | N2 | C6 | H6 | 179.9° | 179.5° |
| C1 | N3 | C8 | C16 | 179.5° | 179.7° |
| C1 | N3 | C8 | C9 | 150.5° | 125.1° |
| C1 | N3 | C16 | C15 | 148.4° | 125.1° |
| N3 | C1 | N1 | H1 | 26.0° | 0.2° |
| C1 | N3 | C8 | H9 | 89.2° | 115.2° |
| C1 | N3 | C8 | H8 | 30.2° | 5.3° |
| C1 | N3 | C16 | H18 | 28.3° | 5.4° |
| C1 | N3 | C16 | H17 | 91.6° | 115.1° |
| N3 | C8 | C9 | H9 | 120.3° | 119.7° |
| N3 | C8 | C9 | H8 | 120.3° | 119.7° |
| N3 | C8 | C9 | N4 | 59.3° | 49.4° |
| C8 | N3 | C16 | C15 | 31.2° | 55.3° |
| N3 | C8 | H9 | H8 | 119.0° | 120.4° |
| C8 | N3 | C16 | H18 | 151.2° | 175.0° |
| C8 | N3 | C16 | H17 | 88.9° | 64.5° |
| N3 | C8 | C9 | H11 | 179.5° | 169.2° |
| N3 | C8 | C9 | H10 | 61.0° | 70.3° |
| C8 | C9 | N4 | H11 | 120.3° | 119.8° |
| C8 | C9 | N4 | H10 | 120.2° | 119.7° |
| C8 | C9 | N4 | C10 | 163.3° | 124.8° |
| C8 | C9 | N4 | C15 | 21.3° | 55.2° |
| C9 | C8 | N3 | C16 | 30.0° | 55.2° |
| C9 | C8 | H9 | H8 | 119.0° | 120.5° |
| C8 | C9 | H11 | H10 | 119.3° | 120.5° |
| C9 | N4 | C10 | C15 | 175.2° | 180.0° |
| C9 | N4 | C10 | O2 | 157.9° | 8.8° |
| C9 | N4 | C10 | C11 | 28.2° | 171.1° |
| C9 | N4 | C15 | C16 | 39.1° | 55.2° |
| N4 | C9 | C8 | H9 | 61.0° | 70.3° |
| N4 | C9 | C8 | H8 | 179.6° | 169.1° |
| C9 | N4 | C15 | H16 | 80.7° | 64.5° |
| C9 | N4 | C15 | H15 | 158.9° | 175.0° |
| N4 | C9 | H11 | H10 | 119.3° | 120.3° |
| N4 | C10 | O2 | C11 | 173.9° | 179.9° |
| N4 | C10 | C11 | C12 | 3.3° | 153.2° |
| C10 | N4 | C15 | C16 | 136.7° | 124.8° |
| N4 | C10 | C11 | S1 | 179.6° | 27.1° |
| C10 | N4 | C15 | H16 | 103.4° | 115.5° |
| C10 | N4 | C15 | H15 | 16.9° | 5.0° |
| C10 | N4 | C9 | H11 | 43.0° | 5.0° |
| C10 | N4 | C9 | H10 | 76.5° | 115.5° |
| O2 | C10 | C11 | C12 | 170.8° | 26.9° |
| O2 | C10 | N4 | C15 | 26.9° | 171.2° |
| O2 | C10 | C11 | S1 | 6.3° | 152.8° |
| C10 | C11 | C12 | S1 | 177.2° | 179.7° |
| C10 | C11 | C12 | C13 | 165.9° | 180.0° |
| C10 | C11 | S1 | C14 | 169.6° | 179.9° |
| C11 | C10 | N4 | C15 | 146.9° | 8.9° |
| C10 | C11 | C12 | H12 | 14.1° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 9.8° | 0.0° |
| C12 | C11 | S1 | C14 | 8.0° | 0.3° |
| C11 | C12 | C13 | H13 | 170.2° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 179.7° |
| C12 | C13 | C14 | S1 | 3.7° | 0.3° |
| C13 | C12 | C11 | S1 | 11.4° | 0.2° |
| C12 | C13 | C14 | H14 | 176.3° | 179.7° |
| C13 | C14 | S1 | H14 | 180.0° | 180.0° |
| C13 | C14 | S1 | C11 | 2.5° | 0.3° |
| C14 | C13 | C12 | H12 | 170.2° | 180.0° |
| S1 | C14 | C13 | H13 | 176.3° | 180.0° |
| N4 | C15 | C16 | H16 | 119.8° | 119.7° |
| N4 | C15 | C16 | H15 | 119.8° | 119.9° |
| N4 | C15 | C16 | N3 | 68.9° | 49.5° |
| N4 | C15 | H16 | H15 | 120.5° | 120.6° |
| N4 | C15 | C16 | H18 | 171.1° | 169.1° |
| N4 | C15 | C16 | H17 | 51.1° | 70.4° |
| C15 | N4 | C9 | H11 | 141.6° | 175.0° |
| C15 | N4 | C9 | H10 | 98.9° | 64.6° |
| C15 | C16 | N3 | H18 | 120.0° | 119.7° |
| C15 | C16 | N3 | H17 | 120.0° | 119.8° |
| C16 | C15 | H16 | H15 | 120.6° | 120.3° |
| C15 | C16 | H18 | H17 | 119.9° | 120.5° |
| C7 | C3 | C4 | H4 | 179.6° | 179.7° |
| C7 | C3 | C2 | H2 | 158.5° | 150.0° |
| C7 | C3 | C2 | H3 | 82.5° | 30.0° |
| C16 | N3 | C8 | H9 | 90.3° | 64.5° |
| C16 | N3 | C8 | H8 | 150.3° | 175.0° |
| N3 | C16 | C15 | H16 | 50.9° | 70.3° |
| N3 | C16 | C15 | H15 | 171.3° | 169.4° |
| N3 | C16 | H18 | H17 | 119.9° | 120.4° |
| S1 | C11 | C12 | H12 | 168.6° | 179.7° |
| C11 | S1 | C14 | H14 | 177.5° | 179.7° |
| H1 | N1 | C2 | H2 | 156.8° | 120.0° |
| H1 | N1 | C2 | H3 | 37.8° | 119.9° |
| H4 | C4 | C5 | H5 | 0.2° | 0.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.1° |
| H9 | C8 | C9 | H11 | 59.2° | 49.5° |
| H9 | C8 | C9 | H10 | 178.7° | 170.0° |
| H8 | C8 | C9 | H11 | 60.2° | 71.1° |
| H8 | C8 | C9 | H10 | 59.3° | 49.4° |
| H13 | C13 | C12 | H12 | 9.8° | 0.3° |
| H13 | C13 | C14 | H14 | 3.7° | 0.0° |
| H16 | C15 | C16 | H18 | 69.1° | 49.4° |
| H16 | C15 | C16 | H17 | 171.0° | 169.9° |
| H15 | C15 | C16 | H18 | 51.2° | 70.9° |
| H15 | C15 | C16 | H17 | 68.7° | 49.6° |
