51Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C10 | sing | 1.53Å | 1.51Å | |
| CL1 | C3 | sing | 1.74Å | 1.72Å | |
| C5 | C4 | sing | 1.51Å | 1.49Å | |
| C10 | C13 | sing | 1.54Å | 1.50Å | |
| C10 | O11 | sing | 1.43Å | 1.41Å | |
| C10 | C9 | sing | 1.54Å | 1.52Å | |
| C13 | C14 | sing | 1.55Å | 1.50Å | |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| N18 | C17 | trip | 1.14Å | 1.17Å | |
| N8 | C6 | sing | 1.39Å | 1.40Å | |
| N8 | C9 | sing | 1.47Å | 1.44Å | |
| C17 | C2 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C15 | sing | 1.54Å | 1.51Å | |
| C14 | C15 | sing | 1.55Å | 1.51Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N8 | H6 | sing | 0.97Å | 1.00Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| O11 | H8 | sing | 0.97Å | 0.95Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C10 | C13 | 109.4° | 110.0° |
| C12 | C10 | O11 | 109.4° | 110.1° |
| C12 | C10 | C9 | 115.5° | 110.0° |
| C10 | C12 | H9 | 109.5° | 109.4° |
| C10 | C12 | H10 | 109.4° | 109.5° |
| C10 | C12 | H11 | 109.5° | 109.5° |
| CL1 | C3 | C4 | 119.6° | 120.1° |
| CL1 | C3 | C2 | 119.3° | 120.1° |
| C5 | C4 | C3 | 120.7° | 119.9° |
| C5 | C4 | C6 | 119.7° | 120.0° |
| C4 | C5 | H3 | 109.5° | 109.5° |
| C4 | C5 | H4 | 109.4° | 109.4° |
| C4 | C5 | H5 | 109.5° | 109.5° |
| C13 | C10 | O11 | 107.7° | 110.0° |
| C13 | C10 | C9 | 108.2° | 106.6° |
| C10 | C13 | C14 | 107.0° | 104.2° |
| C10 | C13 | H12 | 110.1° | 110.4° |
| C10 | C13 | H13 | 110.1° | 110.4° |
| O11 | C10 | C9 | 106.4° | 110.0° |
| C10 | O11 | H8 | 109.5° | 113.9° |
| C10 | C9 | N8 | 113.0° | 110.0° |
| C10 | C9 | C15 | 106.6° | 106.6° |
| C10 | C9 | H7 | 109.6° | 110.1° |
| C13 | C14 | C15 | 107.0° | 102.8° |
| C14 | C13 | H12 | 110.1° | 110.5° |
| C14 | C13 | H13 | 110.1° | 110.5° |
| C13 | C14 | H14 | 110.1° | 110.8° |
| C13 | C14 | H15 | 110.1° | 110.7° |
| C3 | C4 | C6 | 119.6° | 120.1° |
| C4 | C3 | C2 | 121.1° | 119.8° |
| C4 | C6 | N8 | 116.8° | 119.9° |
| C4 | C6 | C7 | 119.1° | 120.2° |
| C3 | C2 | C17 | 119.9° | 120.1° |
| C3 | C2 | C1 | 119.5° | 119.9° |
| N18 | C17 | C2 | 177.5° | 179.9° |
| C6 | N8 | C9 | 115.6° | 120.0° |
| N8 | C6 | C7 | 124.0° | 119.9° |
| C6 | N8 | H6 | 107.9° | 120.0° |
| N8 | C9 | C15 | 107.3° | 110.1° |
| C9 | N8 | H6 | 107.9° | 120.0° |
| N8 | C9 | H7 | 110.6° | 110.0° |
| C17 | C2 | C1 | 120.5° | 120.0° |
| C2 | C1 | C7 | 119.4° | 119.9° |
| C2 | C1 | H2 | 120.3° | 120.1° |
| C6 | C7 | C1 | 121.2° | 120.1° |
| C6 | C7 | H1 | 119.4° | 120.0° |
| C1 | C7 | H1 | 119.4° | 119.9° |
| C7 | C1 | H2 | 120.3° | 120.0° |
| C9 | C15 | C14 | 106.8° | 104.2° |
| C15 | C9 | H7 | 109.6° | 110.0° |
| C9 | C15 | H16 | 110.1° | 110.5° |
| C9 | C15 | H17 | 110.1° | 110.5° |
| C15 | C14 | H14 | 110.1° | 110.7° |
| C15 | C14 | H15 | 110.1° | 110.7° |
| C14 | C15 | H16 | 110.1° | 110.5° |
| C14 | C15 | H17 | 110.1° | 110.5° |
| H3 | C5 | H4 | 109.5° | 109.4° |
| H3 | C5 | H5 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.4° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.4° |
| H9 | C12 | H11 | 109.5° | 109.4° |
| H10 | C12 | H11 | 109.5° | 109.5° |
| H12 | C13 | H13 | 109.4° | 110.6° |
| H14 | C14 | H15 | 109.5° | 110.8° |
| H16 | C15 | H17 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C10 | C13 | O11 | 118.8° | 121.5° |
| C12 | C10 | C13 | C9 | 126.6° | 119.2° |
| C12 | C10 | O11 | C9 | 125.5° | 121.4° |
| C12 | C10 | C13 | C14 | 134.1° | 142.9° |
| C12 | C10 | C9 | N8 | 0.6° | 0.0° |
| C12 | C10 | C9 | C15 | 117.0° | 119.3° |
| C12 | C10 | C9 | H7 | 124.4° | 121.4° |
| C12 | C10 | O11 | H8 | 180.0° | 60.0° |
| C10 | C12 | H9 | H10 | 120.0° | 120.0° |
| C10 | C12 | H9 | H11 | 120.0° | 120.0° |
| C10 | C12 | H10 | H11 | 120.0° | 120.1° |
| C12 | C10 | C13 | H12 | 106.3° | 98.4° |
| C12 | C10 | C13 | H13 | 14.4° | 24.2° |
| CL1 | C3 | C4 | C5 | 0.2° | 0.0° |
| CL1 | C3 | C4 | C2 | 179.8° | 179.8° |
| CL1 | C3 | C4 | C6 | 179.7° | 180.0° |
| CL1 | C3 | C2 | C17 | 0.3° | 0.2° |
| CL1 | C3 | C2 | C1 | 179.8° | 180.0° |
| C5 | C4 | C3 | C6 | 179.6° | 180.0° |
| C5 | C4 | C3 | C2 | 179.7° | 179.8° |
| C5 | C4 | C6 | N8 | 0.7° | 0.0° |
| C5 | C4 | C6 | C7 | 179.7° | 180.0° |
| C4 | C5 | H3 | H4 | 120.0° | 119.9° |
| C4 | C5 | H3 | H5 | 120.0° | 120.0° |
| C4 | C5 | H4 | H5 | 120.0° | 120.0° |
| C13 | C10 | O11 | C9 | 115.8° | 117.1° |
| C10 | C13 | C14 | H12 | 119.6° | 118.6° |
| C10 | C13 | C14 | H13 | 119.6° | 118.6° |
| C13 | C10 | C9 | N8 | 123.5° | 119.3° |
| C13 | C10 | C9 | C15 | 5.9° | 0.0° |
| C10 | C13 | C14 | C15 | 18.1° | 38.0° |
| C13 | C10 | C9 | H7 | 112.7° | 119.3° |
| C13 | C10 | O11 | H8 | 61.3° | 61.5° |
| C13 | C10 | C12 | H9 | 180.0° | 61.5° |
| C13 | C10 | C12 | H10 | 60.0° | 178.6° |
| C13 | C10 | C12 | H11 | 60.0° | 58.5° |
| C10 | C13 | H12 | H13 | 121.1° | 122.5° |
| C10 | C13 | C14 | H14 | 101.6° | 80.4° |
| C10 | C13 | C14 | H15 | 137.6° | 156.3° |
| O11 | C10 | C13 | C14 | 107.2° | 95.6° |
| O11 | C10 | C9 | N8 | 121.1° | 121.4° |
| O11 | C10 | C9 | C15 | 121.4° | 119.3° |
| O11 | C10 | C9 | H7 | 2.8° | 0.0° |
| O11 | C10 | C12 | H9 | 62.3° | 60.0° |
| O11 | C10 | C12 | H10 | 177.7° | 59.9° |
| O11 | C10 | C12 | H11 | 57.7° | 179.9° |
| O11 | C10 | C13 | H12 | 12.5° | 23.1° |
| O11 | C10 | C13 | H13 | 133.2° | 145.7° |
| C9 | C10 | C13 | C14 | 7.5° | 23.6° |
| C10 | C9 | N8 | C6 | 92.4° | 156.3° |
| C10 | C9 | N8 | C15 | 117.2° | 117.2° |
| C10 | C9 | N8 | H7 | 123.3° | 121.4° |
| C10 | C9 | C15 | H7 | 118.5° | 119.3° |
| C10 | C9 | C15 | C14 | 17.0° | 23.6° |
| C10 | C9 | N8 | H6 | 28.5° | 23.7° |
| C9 | C10 | O11 | H8 | 54.5° | 178.6° |
| C9 | C10 | C12 | H9 | 57.7° | 178.6° |
| C9 | C10 | C12 | H10 | 62.3° | 61.5° |
| C9 | C10 | C12 | H11 | 177.8° | 58.7° |
| C9 | C10 | C13 | H12 | 127.1° | 142.3° |
| C9 | C10 | C13 | H13 | 112.2° | 95.1° |
| C10 | C9 | C15 | H16 | 102.6° | 95.1° |
| C10 | C9 | C15 | H17 | 136.5° | 142.3° |
| C13 | C14 | C15 | C9 | 21.8° | 38.0° |
| C13 | C14 | C15 | H14 | 119.6° | 118.3° |
| C13 | C14 | C15 | H15 | 119.6° | 118.3° |
| C14 | C13 | H12 | H13 | 121.1° | 122.7° |
| C13 | C14 | H14 | H15 | 121.2° | 123.3° |
| C13 | C14 | C15 | H16 | 97.8° | 80.7° |
| C13 | C14 | C15 | H17 | 141.4° | 156.6° |
| C3 | C4 | C6 | N8 | 179.7° | 180.0° |
| C4 | C3 | C2 | C17 | 179.8° | 180.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.2° |
| C3 | C4 | C6 | C7 | 0.2° | 0.1° |
| C3 | C4 | C5 | H3 | 89.8° | 90.0° |
| C3 | C4 | C5 | H4 | 150.2° | 150.1° |
| C3 | C4 | C5 | H5 | 30.2° | 30.0° |
| C6 | C4 | C3 | C2 | 0.1° | 0.2° |
| C4 | C6 | N8 | C7 | 179.5° | 179.9° |
| C4 | C6 | N8 | C9 | 164.7° | 180.0° |
| C4 | C6 | C7 | C1 | 0.1° | 0.3° |
| C4 | C6 | C7 | H1 | 179.9° | 179.9° |
| C6 | C4 | C5 | H3 | 89.8° | 90.0° |
| C6 | C4 | C5 | H4 | 30.2° | 29.9° |
| C6 | C4 | C5 | H5 | 150.2° | 150.0° |
| C4 | C6 | N8 | H6 | 74.3° | 0.1° |
| C3 | C2 | C17 | N18 | 120.4° | 21.9° |
| C3 | C2 | C17 | C1 | 179.8° | 179.8° |
| C3 | C2 | C1 | C7 | 0.0° | 0.1° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| N18 | C17 | C2 | C1 | 59.4° | 157.9° |
| C6 | N8 | C9 | H6 | 120.9° | 180.0° |
| N8 | C6 | C7 | C1 | 179.6° | 179.7° |
| C6 | N8 | C9 | C15 | 150.4° | 86.5° |
| N8 | C6 | C7 | H1 | 0.4° | 0.0° |
| C6 | N8 | C9 | H7 | 30.9° | 34.9° |
| C9 | N8 | C6 | C7 | 15.8° | 0.1° |
| N8 | C9 | C15 | H7 | 120.1° | 121.4° |
| N8 | C9 | C15 | C14 | 138.3° | 142.9° |
| N8 | C9 | C15 | H16 | 18.7° | 24.2° |
| N8 | C9 | C15 | H17 | 102.1° | 98.4° |
| C17 | C2 | C1 | C7 | 179.8° | 179.8° |
| C17 | C2 | C1 | H2 | 0.1° | 0.2° |
| C2 | C1 | C7 | C6 | 0.0° | 0.3° |
| C2 | C1 | C7 | H2 | 180.0° | 180.0° |
| C2 | C1 | C7 | H1 | 180.0° | 179.9° |
| C6 | C7 | C1 | H1 | 180.0° | 179.7° |
| C6 | C7 | C1 | H2 | 180.0° | 179.7° |
| C7 | C6 | N8 | H6 | 105.2° | 180.0° |
| C9 | C15 | C14 | H16 | 119.6° | 118.7° |
| C9 | C15 | C14 | H17 | 119.6° | 118.7° |
| C15 | C9 | N8 | H6 | 88.7° | 93.5° |
| C9 | C15 | C14 | H14 | 97.8° | 80.4° |
| C9 | C15 | C14 | H15 | 141.4° | 156.3° |
| C9 | C15 | H16 | H17 | 121.3° | 122.6° |
| C14 | C15 | C9 | H7 | 101.5° | 95.7° |
| C15 | C14 | C13 | H12 | 137.7° | 156.6° |
| C15 | C14 | C13 | H13 | 101.6° | 80.7° |
| C15 | C14 | H14 | H15 | 121.2° | 123.3° |
| C14 | C15 | H16 | H17 | 121.2° | 122.6° |
| H1 | C7 | C1 | H2 | 0.0° | 0.0° |
| H3 | C5 | H4 | H5 | 120.0° | 120.0° |
| H6 | N8 | C9 | H7 | 151.8° | 145.1° |
| H7 | C9 | C15 | H16 | 138.9° | 145.6° |
| H7 | C9 | C15 | H17 | 18.0° | 23.0° |
| H9 | C12 | H10 | H11 | 120.0° | 119.9° |
| H12 | C13 | C14 | H14 | 18.1° | 38.3° |
| H12 | C13 | C14 | H15 | 102.7° | 85.1° |
| H13 | C13 | C14 | H14 | 138.8° | 161.0° |
| H13 | C13 | C14 | H15 | 18.0° | 37.6° |
| H14 | C14 | C15 | H16 | 142.6° | 161.0° |
| H14 | C14 | C15 | H17 | 21.8° | 38.3° |
| H15 | C14 | C15 | H16 | 21.8° | 37.6° |
| H15 | C14 | C15 | H17 | 99.0° | 85.1° |
