YT8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | sing | 1.53Å | 1.49Å | |
| C14 | C12 | sing | 1.53Å | 1.50Å | |
| C13 | C12 | sing | 1.53Å | 1.49Å | |
| C12 | C11 | sing | 1.53Å | 1.50Å | |
| O1 | C11 | sing | 1.43Å | 1.42Å | |
| C11 | C10 | sing | 1.53Å | 1.59Å | |
| C11 | C15 | sing | 1.53Å | 1.56Å | |
| C10 | N3 | sing | 1.47Å | 1.46Å | |
| C15 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C9 | sing | 1.39Å | 1.41Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C9 | C7 | doub | 1.40Å | 1.42Å | Aromatic |
| C9 | N4 | sing | 1.33Å | 1.33Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| N4 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| S1 | N5 | sing | 1.70Å | 1.69Å | Aromatic |
| S1 | C4 | sing | 1.72Å | 1.72Å | Aromatic |
| C6 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| N5 | C2 | doub | 1.30Å | 1.34Å | Aromatic |
| C5 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| C5 | N1 | sing | 1.38Å | 1.37Å | |
| C4 | N1 | sing | 1.39Å | 1.35Å | |
| C4 | C3 | doub | 1.36Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C12 | 59.8° | 60.0° |
| C14 | C13 | C12 | 60.3° | 60.0° |
| C14 | C13 | H14 | 119.9° | 117.5° |
| C14 | C13 | H15 | 119.9° | 117.5° |
| C13 | C14 | H16 | 120.1° | 117.5° |
| C13 | C14 | H17 | 120.0° | 117.5° |
| C14 | C12 | C13 | 59.9° | 60.1° |
| C14 | C12 | C11 | 121.2° | 117.5° |
| C14 | C12 | H13 | 113.9° | 117.5° |
| C12 | C14 | H16 | 120.0° | 117.5° |
| C12 | C14 | H17 | 120.0° | 117.5° |
| C13 | C12 | C11 | 123.5° | 117.5° |
| C13 | C12 | H13 | 114.1° | 117.5° |
| C12 | C13 | H14 | 119.9° | 117.5° |
| C12 | C13 | H15 | 119.9° | 117.5° |
| C12 | C11 | O1 | 108.0° | 113.2° |
| C12 | C11 | C10 | 119.4° | 114.2° |
| C12 | C11 | C15 | 115.8° | 114.4° |
| C11 | C12 | H13 | 113.8° | 115.6° |
| O1 | C11 | C10 | 107.4° | 114.2° |
| O1 | C11 | C15 | 114.5° | 114.2° |
| C11 | O1 | H1 | 109.5° | 114.0° |
| C10 | C11 | C15 | 91.0° | 83.6° |
| C11 | C10 | N3 | 83.3° | 87.9° |
| C11 | C10 | H11 | 115.5° | 113.4° |
| C11 | C10 | H12 | 115.5° | 113.5° |
| C11 | C15 | N3 | 84.3° | 87.9° |
| C11 | C15 | H18 | 115.3° | 113.5° |
| C11 | C15 | H19 | 115.3° | 113.5° |
| C10 | N3 | C15 | 100.6° | 87.9° |
| C10 | N3 | C9 | 131.5° | 111.0° |
| N3 | C10 | H11 | 115.5° | 113.5° |
| N3 | C10 | H12 | 115.5° | 113.5° |
| C15 | N3 | C9 | 127.3° | 111.0° |
| N3 | C15 | H18 | 115.4° | 113.5° |
| N3 | C15 | H19 | 115.4° | 113.5° |
| N3 | C9 | C7 | 125.2° | 120.5° |
| N3 | C9 | N4 | 112.5° | 120.5° |
| C8 | C7 | C9 | 124.9° | 120.7° |
| C8 | C7 | C6 | 119.6° | 120.8° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C7 | C8 | H9 | 109.4° | 109.5° |
| C7 | C8 | H10 | 109.5° | 109.5° |
| C7 | C9 | N4 | 122.0° | 119.0° |
| C9 | C7 | C6 | 115.6° | 118.5° |
| C9 | N4 | C5 | 117.7° | 120.7° |
| C7 | C6 | N2 | 123.0° | 119.3° |
| C7 | C6 | H7 | 118.5° | 120.4° |
| N4 | C5 | N2 | 124.4° | 121.6° |
| N4 | C5 | N1 | 116.2° | 119.2° |
| N5 | S1 | C4 | 92.1° | 95.7° |
| S1 | N5 | C2 | 112.6° | 107.3° |
| S1 | C4 | N1 | 127.3° | 127.3° |
| S1 | C4 | C3 | 109.8° | 105.4° |
| C6 | N2 | C5 | 117.1° | 120.9° |
| N2 | C6 | H7 | 118.5° | 120.4° |
| N5 | C2 | C3 | 112.2° | 117.0° |
| N5 | C2 | C1 | 120.5° | 121.5° |
| N2 | C5 | N1 | 119.1° | 119.2° |
| C5 | N1 | C4 | 130.1° | 119.9° |
| C5 | N1 | H2 | 115.0° | 120.0° |
| N1 | C4 | C3 | 122.8° | 127.2° |
| C4 | N1 | H2 | 115.0° | 120.1° |
| C4 | C3 | C2 | 113.2° | 114.6° |
| C4 | C3 | H6 | 123.4° | 122.7° |
| C3 | C2 | C1 | 127.4° | 121.5° |
| C2 | C3 | H6 | 123.4° | 122.7° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.4° |
| H3 | C1 | H5 | 109.5° | 109.5° |
| H4 | C1 | H5 | 109.4° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H8 | C8 | H10 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.4° |
| H11 | C10 | H12 | 109.5° | 112.7° |
| H14 | C13 | H15 | 109.5° | 115.6° |
| H16 | C14 | H17 | 109.5° | 115.6° |
| H18 | C15 | H19 | 109.4° | 112.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C12 | H16 | 109.4° | 107.4° |
| C13 | C14 | C12 | H17 | 109.4° | 107.4° |
| C14 | C13 | C12 | H14 | 109.5° | 107.4° |
| C14 | C13 | C12 | H15 | 109.6° | 107.5° |
| C13 | C14 | C12 | C11 | 113.3° | 107.6° |
| C13 | C14 | C12 | H13 | 105.0° | 107.5° |
| C14 | C13 | H14 | H15 | 144.6° | 145.7° |
| C13 | C14 | H16 | H17 | 144.9° | 145.7° |
| C14 | C12 | C11 | H13 | 141.8° | 145.6° |
| C14 | C12 | C11 | O1 | 84.2° | 124.1° |
| C14 | C12 | C11 | C10 | 38.6° | 102.9° |
| C14 | C12 | C11 | C15 | 145.8° | 9.0° |
| C12 | C14 | H16 | H17 | 144.8° | 145.8° |
| C13 | C12 | C11 | H13 | 145.8° | 145.7° |
| C13 | C12 | C11 | O1 | 156.6° | 55.4° |
| C13 | C12 | C11 | C10 | 33.7° | 171.6° |
| C13 | C12 | C11 | C15 | 73.4° | 77.7° |
| C12 | C13 | H14 | H15 | 144.6° | 145.7° |
| C12 | C11 | O1 | C10 | 130.0° | 133.0° |
| C12 | C11 | O1 | C15 | 130.7° | 133.2° |
| C12 | C11 | C10 | C15 | 120.7° | 113.9° |
| C12 | C11 | C10 | N3 | 114.3° | 139.9° |
| C12 | C11 | C15 | N3 | 117.3° | 139.7° |
| C12 | C11 | O1 | H1 | 180.0° | 176.7° |
| C12 | C11 | C10 | H11 | 130.5° | 25.1° |
| C12 | C11 | C10 | H12 | 0.9° | 105.3° |
| C11 | C12 | C13 | H14 | 0.0° | 145.1° |
| C11 | C12 | C13 | H15 | 140.9° | 0.0° |
| C11 | C12 | C14 | H16 | 137.3° | 0.1° |
| C11 | C12 | C14 | H17 | 3.8° | 145.0° |
| C12 | C11 | C15 | H18 | 1.9° | 105.5° |
| C12 | C11 | C15 | H19 | 127.3° | 24.9° |
| O1 | C11 | C10 | C15 | 116.1° | 113.6° |
| O1 | C11 | C10 | N3 | 122.5° | 87.6° |
| O1 | C11 | C15 | N3 | 116.0° | 87.6° |
| O1 | C11 | C10 | H11 | 7.3° | 157.6° |
| O1 | C11 | C10 | H12 | 122.3° | 27.2° |
| O1 | C11 | C12 | H13 | 57.6° | 90.3° |
| O1 | C11 | C15 | H18 | 128.6° | 27.1° |
| O1 | C11 | C15 | H19 | 0.6° | 157.6° |
| C11 | C10 | N3 | H11 | 115.2° | 114.7° |
| C11 | C10 | N3 | H12 | 115.2° | 114.8° |
| C10 | C11 | C15 | N3 | 6.3° | 26.0° |
| C11 | C10 | N3 | C9 | 164.9° | 138.7° |
| C10 | C11 | O1 | H1 | 50.0° | 50.3° |
| C11 | C10 | H11 | H12 | 132.5° | 130.8° |
| C10 | C11 | C12 | H13 | 179.5° | 42.7° |
| C10 | C11 | C15 | H18 | 121.8° | 140.8° |
| C10 | C11 | C15 | H19 | 109.1° | 88.8° |
| C11 | C15 | N3 | H18 | 115.4° | 114.7° |
| C11 | C15 | N3 | H19 | 115.4° | 114.8° |
| C11 | C15 | N3 | C9 | 165.2° | 138.7° |
| C15 | C11 | O1 | H1 | 49.3° | 43.5° |
| C15 | C11 | C10 | H11 | 108.8° | 88.8° |
| C15 | C11 | C10 | H12 | 121.5° | 140.8° |
| C15 | C11 | C12 | H13 | 72.4° | 136.6° |
| C11 | C15 | H18 | H19 | 132.0° | 130.8° |
| C10 | N3 | C15 | C9 | 172.3° | 111.7° |
| C10 | N3 | C9 | C7 | 0.9° | 180.0° |
| C10 | N3 | C9 | N4 | 173.5° | 0.7° |
| N3 | C10 | H11 | H12 | 132.5° | 130.9° |
| C10 | N3 | C15 | H18 | 122.5° | 141.7° |
| C10 | N3 | C15 | H19 | 108.3° | 87.8° |
| C15 | N3 | C9 | C7 | 170.8° | 84.0° |
| C15 | N3 | C9 | N4 | 3.6° | 96.8° |
| C15 | N3 | C10 | H11 | 108.2° | 87.7° |
| C15 | N3 | C10 | H12 | 122.1° | 141.8° |
| N3 | C15 | H18 | H19 | 132.1° | 130.8° |
| N3 | C9 | C7 | C8 | 4.7° | 0.5° |
| N3 | C9 | C7 | N4 | 173.9° | 179.2° |
| N3 | C9 | C7 | C6 | 176.4° | 179.9° |
| N3 | C9 | N4 | C5 | 178.4° | 179.8° |
| C9 | N3 | C10 | H11 | 79.9° | 24.0° |
| C9 | N3 | C10 | H12 | 49.7° | 106.5° |
| C9 | N3 | C15 | H18 | 49.9° | 106.6° |
| C9 | N3 | C15 | H19 | 79.4° | 23.9° |
| C8 | C7 | C9 | C6 | 178.9° | 179.4° |
| C8 | C7 | C9 | N4 | 178.7° | 179.8° |
| C8 | C7 | C6 | N2 | 178.8° | 180.0° |
| C8 | C7 | C6 | H7 | 1.2° | 0.0° |
| C7 | C8 | H8 | H9 | 120.0° | 120.0° |
| C7 | C8 | H8 | H10 | 120.0° | 120.0° |
| C7 | C8 | H9 | H10 | 120.0° | 119.9° |
| C7 | C9 | N4 | C5 | 3.8° | 0.6° |
| C9 | C7 | C6 | N2 | 2.3° | 0.6° |
| C9 | C7 | C6 | H7 | 177.8° | 179.5° |
| C9 | C7 | C8 | H8 | 90.7° | 89.5° |
| C9 | C7 | C8 | H9 | 149.3° | 30.6° |
| C9 | C7 | C8 | H10 | 29.4° | 150.5° |
| N4 | C9 | C7 | C6 | 2.5° | 0.8° |
| C9 | N4 | C5 | N2 | 5.1° | 0.1° |
| C9 | N4 | C5 | N1 | 179.2° | 179.7° |
| C7 | C6 | N2 | H7 | 180.0° | 180.0° |
| C7 | C6 | N2 | C5 | 3.3° | 0.1° |
| C6 | C7 | C8 | H8 | 90.5° | 90.0° |
| C6 | C7 | C8 | H9 | 29.5° | 150.0° |
| C6 | C7 | C8 | H10 | 149.4° | 30.1° |
| N4 | C5 | N2 | C6 | 4.8° | 0.2° |
| N4 | C5 | N2 | N1 | 174.0° | 179.8° |
| N4 | C5 | N1 | C4 | 5.1° | 179.7° |
| N4 | C5 | N1 | H2 | 174.9° | 0.2° |
| N5 | S1 | C4 | N1 | 176.5° | 179.8° |
| N5 | S1 | C4 | C3 | 1.2° | 0.1° |
| S1 | N5 | C2 | C3 | 2.9° | 0.4° |
| S1 | N5 | C2 | C1 | 176.5° | 180.0° |
| C4 | S1 | N5 | C2 | 1.0° | 0.3° |
| S1 | C4 | N1 | C5 | 6.7° | 0.0° |
| S1 | C4 | N1 | C3 | 177.5° | 179.9° |
| S1 | C4 | C3 | C2 | 3.1° | 0.1° |
| S1 | C4 | N1 | H2 | 173.3° | 180.0° |
| S1 | C4 | C3 | H6 | 176.9° | 179.9° |
| C6 | N2 | C5 | N1 | 178.8° | 180.0° |
| N5 | C2 | C3 | C4 | 3.9° | 0.3° |
| N5 | C2 | C3 | C1 | 179.4° | 179.6° |
| N5 | C2 | C1 | H3 | 0.0° | 90.3° |
| N5 | C2 | C1 | H4 | 120.0° | 29.6° |
| N5 | C2 | C1 | H5 | 120.0° | 149.7° |
| N5 | C2 | C3 | H6 | 176.1° | 179.8° |
| N2 | C5 | N1 | C4 | 179.6° | 0.1° |
| N2 | C5 | N1 | H2 | 0.4° | 180.0° |
| C5 | N2 | C6 | H7 | 176.7° | 179.9° |
| C5 | N1 | C4 | H2 | 180.0° | 179.9° |
| C5 | N1 | C4 | C3 | 175.8° | 180.0° |
| N1 | C4 | C3 | C2 | 174.8° | 180.0° |
| N1 | C4 | C3 | H6 | 5.2° | 0.1° |
| C4 | C3 | C2 | H6 | 180.0° | 179.8° |
| C4 | C3 | C2 | C1 | 175.5° | 180.0° |
| C3 | C4 | N1 | H2 | 4.2° | 0.1° |
| C3 | C2 | C1 | H3 | 179.3° | 90.1° |
| C3 | C2 | C1 | H4 | 60.6° | 150.0° |
| C3 | C2 | C1 | H5 | 59.3° | 29.9° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C2 | C1 | H3 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H5 | 120.0° | 120.1° |
| C1 | C2 | C3 | H6 | 4.5° | 0.2° |
| H3 | C1 | H4 | H5 | 120.0° | 120.0° |
| H8 | C8 | H9 | H10 | 120.0° | 120.0° |
| H13 | C12 | C13 | H14 | 145.7° | 0.0° |
| H13 | C12 | C13 | H15 | 4.8° | 145.0° |
| H13 | C12 | C14 | H16 | 4.5° | 145.1° |
| H13 | C12 | C14 | H17 | 145.6° | 0.0° |
| H14 | C13 | C14 | H16 | 141.0° | 145.0° |
| H14 | C13 | C14 | H17 | 0.2° | 0.0° |
| H15 | C13 | C14 | H16 | 0.1° | 0.0° |
| H15 | C13 | C14 | H17 | 141.0° | 145.0° |
