82Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | N02 | sing | 1.42Å | 1.39Å | |
| C25 | O24 | sing | 1.43Å | 1.41Å | |
| C25 | C26 | sing | 1.53Å | 1.54Å | |
| O04 | C03 | doub | 1.22Å | 1.20Å | |
| N02 | C03 | sing | 1.35Å | 1.42Å | |
| O24 | C23 | sing | 1.43Å | 1.43Å | |
| C03 | C05 | sing | 1.48Å | 1.55Å | |
| C23 | C22 | sing | 1.53Å | 1.52Å | |
| C26 | N21 | sing | 1.47Å | 1.40Å | |
| C05 | C06 | doub | 1.40Å | 1.42Å | Aromatic |
| C05 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C06 | C07 | sing | 1.37Å | 1.42Å | Aromatic |
| C10 | C09 | doub | 1.37Å | 1.43Å | Aromatic |
| N21 | C22 | sing | 1.47Å | 1.43Å | |
| N21 | C17 | sing | 1.37Å | 1.48Å | |
| O16 | C17 | sing | 1.34Å | 1.51Å | |
| O16 | C15 | sing | 1.36Å | 1.50Å | |
| C17 | C18 | doub | 1.36Å | 1.49Å | |
| C07 | C08 | doub | 1.40Å | 1.41Å | Aromatic |
| C09 | C08 | sing | 1.40Å | 1.41Å | Aromatic |
| C08 | C11 | sing | 1.48Å | 1.55Å | |
| C18 | C19 | sing | 1.41Å | 1.45Å | |
| C15 | C11 | sing | 1.40Å | 1.55Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | C12 | doub | 1.34Å | 1.46Å | Aromatic |
| C19 | C14 | sing | 1.47Å | 1.44Å | |
| C19 | O20 | doub | 1.22Å | 1.21Å | |
| C14 | S13 | sing | 1.76Å | 1.64Å | Aromatic |
| C12 | S13 | sing | 1.70Å | 1.61Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C26 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.09Å | 1.10Å | |
| O01 | H7 | sing | 0.97Å | 0.95Å | |
| N02 | H8 | sing | 0.97Å | 1.00Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C07 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | N02 | C03 | 120.3° | 120.0° |
| N02 | O01 | H7 | 109.5° | 114.0° |
| O01 | N02 | H8 | 119.9° | 120.1° |
| O24 | C25 | C26 | 111.7° | 109.2° |
| C25 | O24 | C23 | 110.2° | 114.2° |
| O24 | C25 | H18 | 108.9° | 109.5° |
| O24 | C25 | H19 | 108.9° | 109.5° |
| C25 | C26 | N21 | 114.0° | 108.4° |
| C25 | C26 | H5 | 108.3° | 109.7° |
| C25 | C26 | H6 | 108.3° | 109.7° |
| C26 | C25 | H18 | 108.9° | 109.5° |
| C26 | C25 | H19 | 108.9° | 109.6° |
| O04 | C03 | N02 | 120.1° | 120.0° |
| O04 | C03 | C05 | 120.0° | 120.0° |
| N02 | C03 | C05 | 119.8° | 120.0° |
| C03 | N02 | H8 | 119.9° | 120.0° |
| O24 | C23 | C22 | 111.9° | 109.2° |
| O24 | C23 | H16 | 108.8° | 109.5° |
| O24 | C23 | H17 | 108.9° | 109.6° |
| C03 | C05 | C06 | 120.2° | 120.0° |
| C03 | C05 | C10 | 119.8° | 120.1° |
| C23 | C22 | N21 | 113.9° | 108.4° |
| C23 | C22 | H3 | 108.4° | 109.7° |
| C23 | C22 | H4 | 108.4° | 109.7° |
| C22 | C23 | H16 | 108.9° | 109.5° |
| C22 | C23 | H17 | 108.9° | 109.5° |
| C26 | N21 | C22 | 116.6° | 118.1° |
| C26 | N21 | C17 | 120.3° | 121.0° |
| N21 | C26 | H5 | 108.3° | 109.7° |
| N21 | C26 | H6 | 108.3° | 109.6° |
| C06 | C05 | C10 | 120.1° | 119.9° |
| C05 | C06 | C07 | 120.1° | 120.0° |
| C05 | C06 | H9 | 120.0° | 120.0° |
| C05 | C10 | C09 | 119.9° | 120.0° |
| C05 | C10 | H1 | 120.0° | 120.0° |
| C06 | C07 | C08 | 119.8° | 120.0° |
| C07 | C06 | H9 | 120.0° | 120.0° |
| C06 | C07 | H10 | 120.1° | 120.0° |
| C10 | C09 | C08 | 120.2° | 120.0° |
| C09 | C10 | H1 | 120.1° | 120.0° |
| C10 | C09 | H11 | 119.9° | 120.0° |
| C22 | N21 | C17 | 123.1° | 120.9° |
| N21 | C22 | H3 | 108.3° | 109.7° |
| N21 | C22 | H4 | 108.3° | 109.7° |
| N21 | C17 | O16 | 117.0° | 118.9° |
| N21 | C17 | C18 | 120.7° | 119.0° |
| C17 | O16 | C15 | 115.0° | 122.9° |
| O16 | C17 | C18 | 119.2° | 122.1° |
| O16 | C15 | C11 | 125.7° | 129.0° |
| O16 | C15 | C14 | 123.3° | 119.1° |
| C17 | C18 | C19 | 120.5° | 118.9° |
| C17 | C18 | H13 | 119.7° | 120.6° |
| C07 | C08 | C09 | 119.9° | 120.1° |
| C07 | C08 | C11 | 121.3° | 120.0° |
| C08 | C07 | H10 | 120.1° | 120.0° |
| C09 | C08 | C11 | 118.8° | 120.0° |
| C08 | C09 | H11 | 119.9° | 120.0° |
| C08 | C11 | C15 | 123.8° | 122.5° |
| C08 | C11 | C12 | 127.2° | 122.4° |
| C18 | C19 | C14 | 120.2° | 117.9° |
| C18 | C19 | O20 | 119.9° | 121.1° |
| C19 | C18 | H13 | 119.7° | 120.5° |
| C11 | C15 | C14 | 110.9° | 112.0° |
| C15 | C11 | C12 | 109.0° | 115.2° |
| C15 | C14 | C19 | 120.1° | 119.1° |
| C15 | C14 | S13 | 108.9° | 109.8° |
| C11 | C12 | S13 | 109.1° | 111.1° |
| C11 | C12 | H12 | 125.5° | 124.5° |
| C14 | C19 | O20 | 119.9° | 121.0° |
| C19 | C14 | S13 | 131.0° | 131.1° |
| C14 | S13 | C12 | 102.1° | 92.0° |
| S13 | C12 | H12 | 125.4° | 124.4° |
| H3 | C22 | H4 | 109.5° | 109.7° |
| H5 | C26 | H6 | 109.5° | 109.6° |
| H16 | C23 | H17 | 109.5° | 109.5° |
| H18 | C25 | H19 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | N02 | C03 | O04 | 0.1° | 0.1° |
| O01 | N02 | C03 | H8 | 180.0° | 179.9° |
| O01 | N02 | C03 | C05 | 180.0° | 180.0° |
| O24 | C25 | C26 | H18 | 120.3° | 119.9° |
| O24 | C25 | C26 | H19 | 120.3° | 119.9° |
| C25 | O24 | C23 | C22 | 58.4° | 62.6° |
| O24 | C25 | C26 | N21 | 48.9° | 52.3° |
| O24 | C25 | C26 | H5 | 71.8° | 172.0° |
| O24 | C25 | C26 | H6 | 169.6° | 67.5° |
| C25 | O24 | C23 | H16 | 61.9° | 177.5° |
| C25 | O24 | C23 | H17 | 178.8° | 57.3° |
| O24 | C25 | H18 | H19 | 119.0° | 120.1° |
| C26 | C25 | O24 | C23 | 58.2° | 62.6° |
| C25 | C26 | N21 | H5 | 120.7° | 119.8° |
| C25 | C26 | N21 | H6 | 120.7° | 119.8° |
| C25 | C26 | N21 | C22 | 39.5° | 50.5° |
| C25 | C26 | N21 | C17 | 142.2° | 129.5° |
| C25 | C26 | H5 | H6 | 117.9° | 120.6° |
| C26 | C25 | H18 | H19 | 119.0° | 120.2° |
| O04 | C03 | N02 | C05 | 180.0° | 180.0° |
| O04 | C03 | C05 | C06 | 6.2° | 0.0° |
| O04 | C03 | C05 | C10 | 173.8° | 180.0° |
| O04 | C03 | N02 | H8 | 179.9° | 180.0° |
| N02 | C03 | C05 | C06 | 173.7° | 180.0° |
| N02 | C03 | C05 | C10 | 6.2° | 0.0° |
| C03 | N02 | O01 | H7 | 0.0° | 180.0° |
| O24 | C23 | C22 | H16 | 120.3° | 119.9° |
| O24 | C23 | C22 | H17 | 120.4° | 120.0° |
| O24 | C23 | C22 | N21 | 48.4° | 52.3° |
| O24 | C23 | C22 | H3 | 169.0° | 67.4° |
| O24 | C23 | C22 | H4 | 72.2° | 172.1° |
| O24 | C23 | H16 | H17 | 118.9° | 120.2° |
| C23 | O24 | C25 | H18 | 178.5° | 57.3° |
| C23 | O24 | C25 | H19 | 62.2° | 177.5° |
| C03 | C05 | C06 | C10 | 180.0° | 180.0° |
| C03 | C05 | C06 | C07 | 180.0° | 180.0° |
| C03 | C05 | C10 | C09 | 179.9° | 180.0° |
| C03 | C05 | C10 | H1 | 0.1° | 0.2° |
| C05 | C03 | N02 | H8 | 0.0° | 0.0° |
| C03 | C05 | C06 | H9 | 0.1° | 0.0° |
| C23 | C22 | N21 | C26 | 39.5° | 50.5° |
| C23 | C22 | N21 | H3 | 120.7° | 119.7° |
| C23 | C22 | N21 | H4 | 120.6° | 119.8° |
| C23 | C22 | N21 | C17 | 142.2° | 129.5° |
| C23 | C22 | H3 | H4 | 118.0° | 120.5° |
| C22 | C23 | H16 | H17 | 118.9° | 120.1° |
| C26 | N21 | C22 | C17 | 178.3° | 179.9° |
| C26 | N21 | C17 | O16 | 9.8° | 31.6° |
| C26 | N21 | C17 | C18 | 169.4° | 148.2° |
| C26 | N21 | C22 | H3 | 160.2° | 69.2° |
| C26 | N21 | C22 | H4 | 81.1° | 170.3° |
| N21 | C26 | H5 | H6 | 117.9° | 120.5° |
| N21 | C26 | C25 | H18 | 169.2° | 67.6° |
| N21 | C26 | C25 | H19 | 71.4° | 172.2° |
| C05 | C06 | C07 | H9 | 180.0° | 179.9° |
| C06 | C05 | C10 | C09 | 0.0° | 0.1° |
| C05 | C06 | C07 | C08 | 0.2° | 0.0° |
| C06 | C05 | C10 | H1 | 180.0° | 179.8° |
| C05 | C06 | C07 | H10 | 179.7° | 180.0° |
| C10 | C05 | C06 | C07 | 0.1° | 0.0° |
| C05 | C10 | C09 | H1 | 180.0° | 179.8° |
| C05 | C10 | C09 | C08 | 0.1° | 0.0° |
| C10 | C05 | C06 | H9 | 179.9° | 180.0° |
| C05 | C10 | C09 | H11 | 179.9° | 179.7° |
| C06 | C07 | C08 | H10 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.3° | 0.0° |
| C06 | C07 | C08 | C11 | 180.0° | 180.0° |
| C10 | C09 | C08 | C07 | 0.2° | 0.0° |
| C10 | C09 | C08 | H11 | 180.0° | 179.7° |
| C10 | C09 | C08 | C11 | 180.0° | 179.9° |
| C22 | N21 | C17 | O16 | 168.4° | 148.4° |
| C22 | N21 | C17 | C18 | 8.8° | 31.8° |
| N21 | C22 | H3 | H4 | 118.0° | 120.6° |
| C22 | N21 | C26 | H5 | 81.2° | 170.3° |
| C22 | N21 | C26 | H6 | 160.1° | 69.3° |
| N21 | C22 | C23 | H16 | 71.9° | 172.2° |
| N21 | C22 | C23 | H17 | 168.8° | 67.7° |
| N21 | C17 | O16 | C18 | 159.9° | 179.8° |
| N21 | C17 | O16 | C15 | 147.9° | 179.7° |
| N21 | C17 | C18 | C19 | 155.7° | 180.0° |
| C17 | N21 | C22 | H3 | 21.5° | 110.9° |
| C17 | N21 | C22 | H4 | 97.2° | 9.7° |
| C17 | N21 | C26 | H5 | 97.1° | 9.7° |
| C17 | N21 | C26 | H6 | 21.5° | 110.8° |
| N21 | C17 | C18 | H13 | 24.3° | 0.2° |
| O16 | C17 | C18 | C19 | 3.4° | 0.2° |
| C17 | O16 | C15 | C11 | 169.5° | 180.0° |
| C17 | O16 | C15 | C14 | 10.8° | 0.3° |
| O16 | C17 | C18 | H13 | 176.6° | 180.0° |
| C15 | O16 | C17 | C18 | 12.0° | 0.1° |
| O16 | C15 | C11 | C08 | 0.5° | 0.2° |
| O16 | C15 | C11 | C14 | 179.8° | 179.8° |
| O16 | C15 | C11 | C12 | 179.8° | 179.7° |
| O16 | C15 | C14 | C19 | 0.1° | 0.2° |
| O16 | C15 | C14 | S13 | 180.0° | 179.8° |
| C17 | C18 | C19 | H13 | 180.0° | 179.9° |
| C17 | C18 | C19 | C14 | 7.8° | 0.2° |
| C17 | C18 | C19 | O20 | 172.4° | 180.0° |
| C07 | C08 | C09 | C11 | 179.7° | 179.9° |
| C07 | C08 | C11 | C15 | 137.5° | 130.0° |
| C07 | C08 | C11 | C12 | 43.3° | 50.0° |
| C08 | C07 | C06 | H9 | 179.7° | 179.9° |
| C07 | C08 | C09 | H11 | 179.7° | 179.7° |
| C09 | C08 | C11 | C15 | 42.2° | 50.0° |
| C09 | C08 | C11 | C12 | 136.9° | 130.1° |
| C08 | C09 | C10 | H1 | 179.9° | 179.8° |
| C09 | C08 | C07 | H10 | 179.7° | 180.0° |
| C08 | C11 | C15 | C12 | 179.3° | 180.0° |
| C08 | C11 | C15 | C14 | 179.7° | 180.0° |
| C08 | C11 | C12 | S13 | 179.7° | 180.0° |
| C11 | C08 | C07 | H10 | 0.1° | 0.0° |
| C11 | C08 | C09 | H11 | 0.0° | 0.2° |
| C08 | C11 | C12 | H12 | 0.3° | 0.1° |
| C18 | C19 | C14 | C15 | 9.5° | 0.0° |
| C18 | C19 | C14 | O20 | 179.9° | 179.8° |
| C18 | C19 | C14 | S13 | 170.3° | 180.0° |
| C11 | C15 | C14 | C19 | 179.9° | 180.0° |
| C11 | C15 | C14 | S13 | 0.2° | 0.0° |
| C15 | C11 | C12 | S13 | 0.4° | 0.0° |
| C15 | C11 | C12 | H12 | 179.6° | 180.0° |
| C14 | C15 | C11 | C12 | 0.4° | 0.0° |
| C15 | C14 | C19 | S13 | 179.8° | 180.0° |
| C15 | C14 | C19 | O20 | 170.6° | 179.8° |
| C15 | C14 | S13 | C12 | 0.0° | 0.0° |
| C11 | C12 | S13 | C14 | 0.3° | 0.0° |
| C11 | C12 | S13 | H12 | 180.0° | 179.9° |
| C19 | C14 | S13 | C12 | 179.8° | 180.0° |
| C14 | C19 | C18 | H13 | 172.3° | 179.9° |
| O20 | C19 | C14 | S13 | 9.6° | 0.2° |
| O20 | C19 | C18 | H13 | 7.6° | 0.1° |
| C14 | S13 | C12 | H12 | 179.7° | 179.9° |
| H1 | C10 | C09 | H11 | 0.1° | 0.1° |
| H3 | C22 | C23 | H16 | 48.7° | 52.5° |
| H3 | C22 | C23 | H17 | 70.6° | 172.6° |
| H4 | C22 | C23 | H16 | 167.4° | 68.0° |
| H4 | C22 | C23 | H17 | 48.1° | 52.1° |
| H5 | C26 | C25 | H18 | 48.6° | 52.1° |
| H5 | C26 | C25 | H19 | 167.9° | 68.0° |
| H6 | C26 | C25 | H18 | 70.1° | 172.7° |
| H6 | C26 | C25 | H19 | 49.2° | 52.5° |
| H7 | O01 | N02 | H8 | 180.0° | 0.1° |
| H9 | C06 | C07 | H10 | 0.3° | 0.1° |
