Y3Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | S1 | sing | 1.71Å | 1.86Å | Aromatic |
| C11 | C10 | doub | 1.34Å | 1.35Å | Aromatic |
| S1 | C8 | sing | 1.76Å | 1.84Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.45Å | Aromatic |
| C8 | C9 | doub | 1.37Å | 1.44Å | Aromatic |
| C8 | C7 | sing | 1.47Å | 1.48Å | |
| C7 | O3 | doub | 1.22Å | 1.25Å | |
| C7 | N3 | sing | 1.35Å | 1.35Å | |
| C6 | N3 | sing | 1.47Å | 1.47Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| N3 | C12 | sing | 1.47Å | 1.46Å | |
| C5 | N2 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| N2 | C13 | sing | 1.47Å | 1.47Å | |
| N2 | C4 | sing | 1.35Å | 1.37Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| N1 | C4 | sing | 1.35Å | 1.35Å | |
| N1 | C3 | sing | 1.46Å | 1.46Å | |
| C4 | O2 | doub | 1.22Å | 1.25Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | O1 | sing | 1.43Å | 1.41Å | |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C11 | C10 | 112.3° | 111.0° |
| C11 | S1 | C8 | 87.8° | 91.5° |
| S1 | C11 | H16 | 123.8° | 124.5° |
| C11 | C10 | C9 | 115.8° | 115.1° |
| C11 | C10 | H6 | 122.1° | 122.5° |
| C10 | C11 | H16 | 123.8° | 124.5° |
| S1 | C8 | C9 | 112.1° | 109.1° |
| S1 | C8 | C7 | 117.4° | 125.4° |
| C10 | C9 | C8 | 111.2° | 113.2° |
| C9 | C10 | H6 | 122.1° | 122.4° |
| C10 | C9 | H15 | 124.4° | 123.4° |
| C9 | C8 | C7 | 130.5° | 125.5° |
| C8 | C9 | H15 | 124.4° | 123.3° |
| C8 | C7 | O3 | 115.4° | 120.0° |
| C8 | C7 | N3 | 121.8° | 120.0° |
| O3 | C7 | N3 | 122.8° | 120.0° |
| C7 | N3 | C6 | 125.5° | 120.6° |
| C7 | N3 | C12 | 120.2° | 120.6° |
| N3 | C6 | C5 | 111.0° | 108.6° |
| C6 | N3 | C12 | 114.3° | 118.8° |
| N3 | C6 | H4 | 109.1° | 109.6° |
| N3 | C6 | H5 | 109.1° | 109.6° |
| C6 | C5 | N2 | 107.8° | 108.7° |
| C6 | C5 | H2 | 109.9° | 109.6° |
| C6 | C5 | H3 | 109.9° | 109.7° |
| C5 | C6 | H4 | 109.1° | 109.6° |
| C5 | C6 | H5 | 109.1° | 109.6° |
| N3 | C12 | C13 | 109.3° | 108.7° |
| N3 | C12 | H17 | 109.5° | 109.6° |
| N3 | C12 | H18 | 109.5° | 109.6° |
| C5 | N2 | C13 | 115.0° | 118.8° |
| C5 | N2 | C4 | 128.0° | 120.6° |
| N2 | C5 | H2 | 109.9° | 109.6° |
| N2 | C5 | H3 | 109.9° | 109.6° |
| C12 | C13 | N2 | 107.0° | 108.6° |
| C12 | C13 | C14 | 112.2° | 109.6° |
| C12 | C13 | H7 | 107.9° | 109.8° |
| C13 | C12 | H17 | 109.5° | 109.6° |
| C13 | C12 | H18 | 109.5° | 109.6° |
| C13 | N2 | C4 | 116.8° | 120.6° |
| N2 | C13 | C14 | 113.4° | 109.6° |
| N2 | C13 | H7 | 108.4° | 109.6° |
| N2 | C4 | N1 | 118.4° | 120.0° |
| N2 | C4 | O2 | 119.4° | 120.0° |
| C14 | C13 | H7 | 107.8° | 109.6° |
| C13 | C14 | H19 | 109.5° | 109.5° |
| C13 | C14 | H20 | 109.5° | 109.5° |
| C13 | C14 | H21 | 109.4° | 109.5° |
| C4 | N1 | C3 | 124.3° | 120.0° |
| N1 | C4 | O2 | 122.1° | 120.0° |
| C4 | N1 | H1 | 117.9° | 120.0° |
| N1 | C3 | C2 | 113.4° | 109.5° |
| C3 | N1 | H1 | 117.8° | 119.9° |
| N1 | C3 | H13 | 108.5° | 109.5° |
| N1 | C3 | H14 | 108.5° | 109.4° |
| C3 | C2 | O1 | 108.1° | 109.5° |
| C3 | C2 | H11 | 109.8° | 109.5° |
| C3 | C2 | H12 | 109.8° | 109.5° |
| C2 | C3 | H13 | 108.5° | 109.5° |
| C2 | C3 | H14 | 108.5° | 109.5° |
| C2 | O1 | C1 | 112.0° | 114.0° |
| O1 | C2 | H11 | 109.8° | 109.4° |
| O1 | C2 | H12 | 109.8° | 109.4° |
| O1 | C1 | H8 | 109.5° | 109.5° |
| O1 | C1 | H9 | 109.5° | 109.5° |
| O1 | C1 | H10 | 109.5° | 109.5° |
| H2 | C5 | H3 | 109.5° | 109.6° |
| H4 | C6 | H5 | 109.5° | 109.8° |
| H8 | C1 | H9 | 109.4° | 109.4° |
| H8 | C1 | H10 | 109.5° | 109.4° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H11 | C2 | H12 | 109.5° | 109.5° |
| H13 | C3 | H14 | 109.5° | 109.4° |
| H17 | C12 | H18 | 109.5° | 109.7° |
| H19 | C14 | H20 | 109.5° | 109.5° |
| H19 | C14 | H21 | 109.4° | 109.4° |
| H20 | C14 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C11 | C10 | H16 | 180.0° | 179.7° |
| S1 | C11 | C10 | C9 | 8.5° | 0.5° |
| C11 | S1 | C8 | C9 | 1.7° | 0.0° |
| C11 | S1 | C8 | C7 | 178.1° | 179.7° |
| S1 | C11 | C10 | H6 | 171.5° | 180.0° |
| C10 | C11 | S1 | C8 | 3.7° | 0.3° |
| C11 | C10 | C9 | H6 | 180.0° | 179.5° |
| C11 | C10 | C9 | C8 | 9.8° | 0.5° |
| C11 | C10 | C9 | H15 | 170.2° | 179.5° |
| S1 | C8 | C9 | C10 | 6.5° | 0.3° |
| S1 | C8 | C9 | C7 | 179.8° | 179.7° |
| S1 | C8 | C7 | O3 | 37.1° | 136.4° |
| S1 | C8 | C7 | N3 | 145.3° | 43.7° |
| S1 | C8 | C9 | H15 | 173.5° | 179.7° |
| C8 | S1 | C11 | H16 | 176.3° | 180.0° |
| C10 | C9 | C8 | H15 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 173.3° | 180.0° |
| C9 | C10 | C11 | H16 | 171.5° | 179.8° |
| C9 | C8 | C7 | O3 | 142.7° | 43.3° |
| C9 | C8 | C7 | N3 | 34.9° | 136.7° |
| C8 | C9 | C10 | H6 | 170.2° | 180.0° |
| C8 | C7 | O3 | N3 | 177.5° | 180.0° |
| C8 | C7 | N3 | C6 | 17.8° | 3.3° |
| C8 | C7 | N3 | C12 | 163.5° | 176.4° |
| C7 | C8 | C9 | H15 | 6.7° | 0.0° |
| O3 | C7 | N3 | C6 | 164.9° | 176.7° |
| O3 | C7 | N3 | C12 | 13.8° | 3.6° |
| C7 | N3 | C6 | C12 | 178.8° | 179.7° |
| C7 | N3 | C6 | C5 | 126.6° | 124.5° |
| C7 | N3 | C12 | C13 | 123.6° | 124.5° |
| C7 | N3 | C6 | H4 | 6.4° | 4.7° |
| C7 | N3 | C6 | H5 | 113.2° | 115.8° |
| C7 | N3 | C12 | H17 | 116.4° | 115.8° |
| C7 | N3 | C12 | H18 | 3.7° | 4.8° |
| N3 | C6 | C5 | H4 | 120.2° | 119.7° |
| N3 | C6 | C5 | H5 | 120.2° | 119.7° |
| N3 | C6 | C5 | N2 | 51.4° | 49.4° |
| C6 | N3 | C12 | C13 | 57.5° | 55.2° |
| N3 | C6 | C5 | H2 | 68.3° | 70.4° |
| N3 | C6 | C5 | H3 | 171.2° | 169.2° |
| N3 | C6 | H4 | H5 | 119.3° | 120.4° |
| C6 | N3 | C12 | H17 | 62.5° | 64.5° |
| C6 | N3 | C12 | H18 | 177.5° | 174.9° |
| C5 | C6 | N3 | C12 | 54.6° | 55.2° |
| C6 | C5 | N2 | H2 | 119.7° | 119.8° |
| C6 | C5 | N2 | H3 | 119.7° | 119.9° |
| C6 | C5 | N2 | C13 | 58.1° | 55.2° |
| C6 | C5 | N2 | C4 | 115.9° | 124.8° |
| C6 | C5 | H2 | H3 | 120.8° | 120.5° |
| C5 | C6 | H4 | H5 | 119.3° | 120.4° |
| N3 | C12 | C13 | H17 | 120.0° | 119.8° |
| N3 | C12 | C13 | H18 | 120.0° | 119.7° |
| N3 | C12 | C13 | N2 | 57.4° | 49.4° |
| N3 | C12 | C13 | C14 | 67.7° | 70.3° |
| C12 | N3 | C6 | H4 | 174.8° | 175.0° |
| C12 | N3 | C6 | H5 | 65.6° | 64.5° |
| N3 | C12 | C13 | H7 | 173.8° | 169.3° |
| N3 | C12 | H17 | H18 | 120.1° | 120.4° |
| C5 | N2 | C13 | C12 | 61.4° | 55.2° |
| C5 | N2 | C13 | C4 | 174.7° | 180.0° |
| C5 | N2 | C13 | C14 | 62.9° | 64.5° |
| C5 | N2 | C4 | N1 | 12.6° | 5.0° |
| C5 | N2 | C4 | O2 | 163.0° | 175.0° |
| N2 | C5 | H2 | H3 | 120.8° | 120.3° |
| N2 | C5 | C6 | H4 | 171.7° | 169.1° |
| N2 | C5 | C6 | H5 | 68.8° | 70.3° |
| C5 | N2 | C13 | H7 | 177.5° | 175.2° |
| C12 | C13 | N2 | C14 | 124.3° | 119.7° |
| C12 | C13 | N2 | H7 | 116.1° | 120.0° |
| C12 | C13 | N2 | C4 | 113.3° | 124.8° |
| C12 | C13 | C14 | H7 | 118.6° | 120.5° |
| C13 | C12 | H17 | H18 | 120.1° | 120.4° |
| C12 | C13 | C14 | H19 | 180.0° | 179.4° |
| C12 | C13 | C14 | H20 | 60.0° | 60.6° |
| C12 | C13 | C14 | H21 | 60.0° | 59.4° |
| N2 | C13 | C14 | H7 | 119.9° | 120.4° |
| C13 | N2 | C4 | N1 | 173.6° | 175.0° |
| C13 | N2 | C4 | O2 | 10.8° | 5.0° |
| C13 | N2 | C5 | H2 | 61.6° | 64.6° |
| C13 | N2 | C5 | H3 | 177.9° | 175.1° |
| N2 | C13 | C12 | H17 | 62.6° | 70.4° |
| N2 | C13 | C12 | H18 | 177.3° | 169.1° |
| N2 | C13 | C14 | H19 | 58.6° | 60.3° |
| N2 | C13 | C14 | H20 | 178.6° | 179.7° |
| N2 | C13 | C14 | H21 | 61.4° | 59.6° |
| C4 | N2 | C13 | C14 | 122.4° | 115.5° |
| N2 | C4 | N1 | O2 | 175.5° | 179.9° |
| N2 | C4 | N1 | C3 | 171.4° | 175.0° |
| N2 | C4 | N1 | H1 | 8.6° | 5.3° |
| C4 | N2 | C5 | H2 | 124.4° | 115.4° |
| C4 | N2 | C5 | H3 | 3.9° | 4.9° |
| C4 | N2 | C13 | H7 | 2.8° | 4.9° |
| C14 | C13 | C12 | H17 | 172.4° | 169.9° |
| C14 | C13 | C12 | H18 | 52.3° | 49.4° |
| C13 | C14 | H19 | H20 | 120.0° | 120.0° |
| C13 | C14 | H19 | H21 | 120.0° | 120.1° |
| C13 | C14 | H20 | H21 | 120.0° | 120.1° |
| C4 | N1 | C3 | H1 | 180.0° | 179.7° |
| C4 | N1 | C3 | C2 | 111.1° | 180.0° |
| C4 | N1 | C3 | H13 | 128.3° | 60.0° |
| C4 | N1 | C3 | H14 | 9.4° | 60.0° |
| C3 | N1 | C4 | O2 | 4.1° | 5.0° |
| N1 | C3 | C2 | H13 | 120.6° | 120.1° |
| N1 | C3 | C2 | H14 | 120.6° | 120.0° |
| N1 | C3 | C2 | O1 | 176.8° | 65.0° |
| N1 | C3 | C2 | H11 | 63.4° | 54.9° |
| N1 | C3 | C2 | H12 | 57.0° | 175.0° |
| N1 | C3 | H13 | H14 | 118.2° | 119.9° |
| O2 | C4 | N1 | H1 | 175.9° | 174.8° |
| C3 | C2 | O1 | H11 | 119.8° | 120.0° |
| C3 | C2 | O1 | H12 | 119.8° | 120.0° |
| C3 | C2 | O1 | C1 | 160.4° | 180.0° |
| C2 | C3 | N1 | H1 | 68.9° | 0.2° |
| C3 | C2 | H11 | H12 | 120.7° | 120.1° |
| C2 | C3 | H13 | H14 | 118.2° | 120.0° |
| C2 | O1 | C1 | H8 | 180.0° | 60.0° |
| C2 | O1 | C1 | H9 | 60.0° | 180.0° |
| C2 | O1 | C1 | H10 | 60.0° | 60.0° |
| O1 | C2 | H11 | H12 | 120.6° | 120.0° |
| O1 | C2 | C3 | H13 | 56.2° | 55.0° |
| O1 | C2 | C3 | H14 | 62.6° | 175.0° |
| O1 | C1 | H8 | H9 | 120.0° | 120.1° |
| O1 | C1 | H8 | H10 | 120.0° | 120.0° |
| O1 | C1 | H9 | H10 | 120.0° | 120.0° |
| C1 | O1 | C2 | H11 | 40.6° | 60.0° |
| C1 | O1 | C2 | H12 | 79.8° | 60.0° |
| H1 | N1 | C3 | H13 | 51.7° | 120.3° |
| H1 | N1 | C3 | H14 | 170.6° | 119.8° |
| H2 | C5 | C6 | H4 | 51.9° | 49.3° |
| H2 | C5 | C6 | H5 | 171.5° | 169.9° |
| H3 | C5 | C6 | H4 | 68.6° | 71.0° |
| H3 | C5 | C6 | H5 | 50.9° | 49.5° |
| H6 | C10 | C9 | H15 | 9.8° | 0.0° |
| H6 | C10 | C11 | H16 | 8.5° | 0.3° |
| H7 | C13 | C12 | H17 | 53.8° | 49.5° |
| H7 | C13 | C12 | H18 | 66.3° | 71.0° |
| H7 | C13 | C14 | H19 | 61.4° | 60.0° |
| H7 | C13 | C14 | H20 | 58.6° | 60.0° |
| H7 | C13 | C14 | H21 | 178.6° | 180.0° |
| H8 | C1 | H9 | H10 | 120.0° | 119.9° |
| H11 | C2 | C3 | H13 | 176.0° | 175.0° |
| H11 | C2 | C3 | H14 | 57.1° | 65.0° |
| H12 | C2 | C3 | H13 | 63.6° | 64.9° |
| H12 | C2 | C3 | H14 | 177.6° | 55.0° |
| H19 | C14 | H20 | H21 | 120.0° | 119.9° |
