UNY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C16 | sing | 1.43Å | 1.43Å | |
| O5 | C15 | sing | 1.36Å | 1.36Å | |
| C17 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.46Å | Aromatic |
| C12 | C8 | sing | 1.48Å | 1.48Å | |
| C13 | F | sing | 1.35Å | 1.34Å | |
| C7 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.37Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.40Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.47Å | 1.38Å | |
| C10 | C11 | sing | 1.51Å | 1.44Å | |
| O4 | C4 | doub | 1.22Å | 1.30Å | |
| C4 | N1 | sing | 1.34Å | 1.35Å | |
| C11 | N1 | sing | 1.47Å | 1.36Å | |
| N1 | C3 | sing | 1.46Å | 1.46Å | |
| O | S | doub | 1.42Å | 1.45Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C | sing | 1.53Å | 1.52Å | |
| C19 | C | sing | 1.53Å | 1.52Å | |
| S | C20 | sing | 1.81Å | 1.66Å | |
| S | C | sing | 1.81Å | 1.69Å | |
| S | O1 | doub | 1.42Å | 1.44Å | |
| C | C1 | sing | 1.51Å | 1.53Å | |
| C1 | O2 | doub | 1.21Å | 1.23Å | |
| C1 | N | sing | 1.35Å | 1.26Å | |
| N | O3 | sing | 1.42Å | 1.41Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| O3 | H2 | sing | 0.97Å | 0.95Å | |
| C19 | H3 | sing | 1.09Å | 1.10Å | |
| C19 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.08Å | 1.08Å | |
| C7 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | O5 | C15 | 119.4° | 117.0° |
| O5 | C16 | H21 | 109.5° | 109.5° |
| O5 | C16 | H22 | 109.4° | 109.5° |
| O5 | C16 | H23 | 109.4° | 109.4° |
| O5 | C15 | C17 | 119.5° | 119.9° |
| O5 | C15 | C14 | 119.4° | 119.9° |
| C15 | C17 | C18 | 121.1° | 120.2° |
| C17 | C15 | C14 | 121.1° | 120.2° |
| C15 | C17 | H19 | 119.5° | 120.0° |
| C17 | C18 | C12 | 119.7° | 119.9° |
| C17 | C18 | H18 | 120.2° | 120.1° |
| C18 | C17 | H19 | 119.4° | 119.8° |
| C15 | C14 | C13 | 119.0° | 120.0° |
| C15 | C14 | H20 | 120.5° | 120.0° |
| C18 | C12 | C13 | 119.1° | 119.9° |
| C18 | C12 | C8 | 122.9° | 120.1° |
| C12 | C18 | H18 | 120.2° | 120.1° |
| C14 | C13 | C12 | 119.9° | 119.9° |
| C14 | C13 | F | 122.8° | 120.1° |
| C13 | C14 | H20 | 120.5° | 120.0° |
| C13 | C12 | C8 | 118.0° | 120.1° |
| C12 | C13 | F | 117.3° | 120.1° |
| C12 | C8 | C7 | 117.3° | 120.1° |
| C12 | C8 | C9 | 121.1° | 120.0° |
| C8 | C7 | C6 | 119.8° | 120.2° |
| C7 | C8 | C9 | 121.6° | 119.9° |
| C8 | C7 | H14 | 120.1° | 119.9° |
| C7 | C6 | C5 | 117.7° | 120.0° |
| C7 | C6 | H13 | 121.2° | 120.0° |
| C6 | C7 | H14 | 120.1° | 119.9° |
| C8 | C9 | C10 | 118.6° | 119.9° |
| C8 | C9 | H17 | 120.7° | 120.1° |
| C6 | C5 | C10 | 123.9° | 119.6° |
| C6 | C5 | C4 | 132.8° | 132.2° |
| C5 | C6 | H13 | 121.1° | 120.0° |
| C9 | C10 | C5 | 118.4° | 120.5° |
| C9 | C10 | C11 | 132.7° | 133.1° |
| C10 | C9 | H17 | 120.7° | 120.1° |
| C10 | C5 | C4 | 103.3° | 108.2° |
| C5 | C10 | C11 | 108.9° | 106.4° |
| C5 | C4 | O4 | 121.8° | 124.8° |
| C5 | C4 | N1 | 114.5° | 110.3° |
| C10 | C11 | N1 | 107.7° | 106.2° |
| C10 | C11 | H15 | 109.9° | 110.2° |
| C10 | C11 | H16 | 109.9° | 110.0° |
| O4 | C4 | N1 | 123.6° | 124.9° |
| C4 | N1 | C11 | 105.5° | 108.8° |
| C4 | N1 | C3 | 124.9° | 125.6° |
| C11 | N1 | C3 | 129.5° | 125.6° |
| N1 | C11 | H15 | 109.9° | 110.1° |
| N1 | C11 | H16 | 109.9° | 110.1° |
| N1 | C3 | C2 | 105.9° | 109.5° |
| N1 | C3 | H11 | 110.4° | 109.5° |
| N1 | C3 | H12 | 110.4° | 109.5° |
| O | S | C20 | 107.7° | 108.6° |
| O | S | C | 111.2° | 108.5° |
| O | S | O1 | 110.9° | 119.2° |
| C3 | C2 | C | 115.7° | 109.5° |
| C3 | C2 | H9 | 107.9° | 109.5° |
| C3 | C2 | H10 | 107.9° | 109.5° |
| C2 | C3 | H11 | 110.3° | 109.4° |
| C2 | C3 | H12 | 110.4° | 109.5° |
| C2 | C | C19 | 108.2° | 109.5° |
| C2 | C | S | 110.4° | 109.5° |
| C2 | C | C1 | 107.8° | 109.5° |
| C | C2 | H9 | 107.9° | 109.5° |
| C | C2 | H10 | 107.9° | 109.5° |
| C19 | C | S | 110.2° | 109.5° |
| C19 | C | C1 | 109.0° | 109.5° |
| C | C19 | H3 | 109.5° | 109.5° |
| C | C19 | H4 | 109.4° | 109.5° |
| C | C19 | H5 | 109.5° | 109.4° |
| C20 | S | C | 107.5° | 101.9° |
| C20 | S | O1 | 109.6° | 108.6° |
| S | C20 | H6 | 109.5° | 109.5° |
| S | C20 | H7 | 109.5° | 109.5° |
| S | C20 | H8 | 109.4° | 109.4° |
| C | S | O1 | 109.9° | 108.6° |
| S | C | C1 | 111.2° | 109.5° |
| C | C1 | O2 | 122.6° | 120.0° |
| C | C1 | N | 118.2° | 120.0° |
| O2 | C1 | N | 119.2° | 120.0° |
| C1 | N | O3 | 116.2° | 120.0° |
| C1 | N | H1 | 121.9° | 120.0° |
| O3 | N | H1 | 121.9° | 120.0° |
| N | O3 | H2 | 109.5° | 114.0° |
| H3 | C19 | H4 | 109.5° | 109.5° |
| H3 | C19 | H5 | 109.4° | 109.5° |
| H4 | C19 | H5 | 109.5° | 109.4° |
| H6 | C20 | H7 | 109.5° | 109.5° |
| H6 | C20 | H8 | 109.5° | 109.5° |
| H7 | C20 | H8 | 109.5° | 109.5° |
| H9 | C2 | H10 | 109.5° | 109.5° |
| H11 | C3 | H12 | 109.5° | 109.5° |
| H15 | C11 | H16 | 109.5° | 110.1° |
| H21 | C16 | H22 | 109.5° | 109.5° |
| H21 | C16 | H23 | 109.5° | 109.5° |
| H22 | C16 | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | O5 | C15 | C17 | 175.4° | 180.0° |
| C16 | O5 | C15 | C14 | 4.3° | 0.2° |
| O5 | C16 | H21 | H22 | 120.0° | 120.0° |
| O5 | C16 | H21 | H23 | 120.0° | 120.0° |
| O5 | C16 | H22 | H23 | 120.0° | 119.9° |
| O5 | C15 | C17 | C14 | 179.7° | 179.8° |
| O5 | C15 | C17 | C18 | 179.6° | 180.0° |
| O5 | C15 | C14 | C13 | 179.4° | 179.7° |
| O5 | C15 | C17 | H19 | 0.4° | 0.2° |
| O5 | C15 | C14 | H20 | 0.5° | 0.2° |
| C15 | O5 | C16 | H21 | 180.0° | 60.0° |
| C15 | O5 | C16 | H22 | 60.0° | 60.1° |
| C15 | O5 | C16 | H23 | 60.0° | 180.0° |
| C15 | C17 | C18 | H19 | 180.0° | 179.8° |
| C15 | C17 | C18 | C12 | 0.9° | 0.0° |
| C17 | C15 | C14 | C13 | 0.9° | 0.5° |
| C15 | C17 | C18 | H18 | 179.1° | 180.0° |
| C17 | C15 | C14 | H20 | 179.2° | 180.0° |
| C18 | C17 | C15 | C14 | 0.7° | 0.2° |
| C17 | C18 | C12 | H18 | 180.0° | 180.0° |
| C17 | C18 | C12 | C13 | 1.2° | 0.0° |
| C17 | C18 | C12 | C8 | 179.4° | 179.7° |
| C15 | C14 | C13 | H20 | 180.0° | 179.5° |
| C15 | C14 | C13 | C12 | 1.2° | 0.6° |
| C15 | C14 | C13 | F | 179.2° | 179.5° |
| C14 | C15 | C17 | H19 | 179.3° | 180.0° |
| C18 | C12 | C13 | C14 | 1.4° | 0.3° |
| C18 | C12 | C13 | C8 | 178.3° | 179.7° |
| C18 | C12 | C13 | F | 178.9° | 179.7° |
| C18 | C12 | C8 | C7 | 39.0° | 129.7° |
| C18 | C12 | C8 | C9 | 142.4° | 50.0° |
| C12 | C18 | C17 | H19 | 179.1° | 179.7° |
| C14 | C13 | C12 | F | 179.6° | 180.0° |
| C14 | C13 | C12 | C8 | 179.7° | 180.0° |
| C13 | C12 | C8 | C7 | 139.2° | 50.0° |
| C13 | C12 | C8 | C9 | 39.4° | 130.2° |
| C13 | C12 | C18 | H18 | 178.8° | 180.0° |
| C12 | C13 | C14 | H20 | 178.8° | 180.0° |
| C8 | C12 | C13 | F | 0.7° | 0.0° |
| C12 | C8 | C7 | C9 | 178.5° | 179.8° |
| C12 | C8 | C7 | C6 | 178.7° | 179.9° |
| C12 | C8 | C9 | C10 | 178.9° | 179.8° |
| C12 | C8 | C7 | H14 | 1.3° | 0.0° |
| C12 | C8 | C9 | H17 | 1.1° | 0.2° |
| C8 | C12 | C18 | H18 | 0.6° | 0.2° |
| F | C13 | C14 | H20 | 0.8° | 0.0° |
| C8 | C7 | C6 | H14 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.5° | 0.1° |
| C7 | C8 | C9 | C10 | 0.4° | 0.4° |
| C8 | C7 | C6 | H13 | 179.5° | 179.9° |
| C7 | C8 | C9 | H17 | 179.6° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.2° |
| C7 | C6 | C5 | H13 | 180.0° | 179.9° |
| C7 | C6 | C5 | C10 | 1.0° | 0.1° |
| C7 | C6 | C5 | C4 | 179.6° | 179.7° |
| C8 | C9 | C10 | H17 | 180.0° | 179.6° |
| C8 | C9 | C10 | C5 | 0.1° | 0.4° |
| C8 | C9 | C10 | C11 | 179.4° | 179.9° |
| C9 | C8 | C7 | H14 | 179.8° | 179.8° |
| C6 | C5 | C10 | C9 | 0.8° | 0.2° |
| C6 | C5 | C10 | C4 | 179.5° | 179.8° |
| C6 | C5 | C10 | C11 | 179.7° | 180.0° |
| C6 | C5 | C4 | O4 | 0.1° | 0.3° |
| C6 | C5 | C4 | N1 | 178.7° | 179.8° |
| C5 | C6 | C7 | H14 | 179.5° | 180.0° |
| C9 | C10 | C5 | C11 | 179.5° | 179.8° |
| C9 | C10 | C5 | C4 | 179.7° | 180.0° |
| C9 | C10 | C11 | N1 | 179.6° | 179.9° |
| C9 | C10 | C11 | H15 | 60.6° | 60.9° |
| C9 | C10 | C11 | H16 | 59.9° | 60.7° |
| C10 | C5 | C4 | O4 | 179.5° | 180.0° |
| C10 | C5 | C4 | N1 | 0.7° | 0.0° |
| C5 | C10 | C11 | N1 | 1.0° | 0.4° |
| C10 | C5 | C6 | H13 | 179.0° | 179.9° |
| C5 | C10 | C11 | H15 | 118.7° | 118.9° |
| C5 | C10 | C11 | H16 | 120.7° | 119.5° |
| C5 | C10 | C9 | H17 | 179.9° | 180.0° |
| C4 | C5 | C10 | C11 | 0.2° | 0.2° |
| C5 | C4 | O4 | N1 | 178.7° | 180.0° |
| C5 | C4 | N1 | C11 | 1.4° | 0.2° |
| C5 | C4 | N1 | C3 | 178.1° | 180.0° |
| C4 | C5 | C6 | H13 | 0.4° | 0.2° |
| C10 | C11 | N1 | C4 | 1.4° | 0.4° |
| C10 | C11 | N1 | H15 | 119.7° | 119.3° |
| C10 | C11 | N1 | H16 | 119.8° | 119.1° |
| C10 | C11 | N1 | C3 | 177.9° | 179.9° |
| C10 | C11 | H15 | H16 | 120.8° | 121.6° |
| C11 | C10 | C9 | H17 | 0.6° | 0.3° |
| O4 | C4 | N1 | C11 | 179.9° | 179.7° |
| O4 | C4 | N1 | C3 | 3.1° | 0.0° |
| C4 | N1 | C11 | C3 | 176.6° | 179.7° |
| C4 | N1 | C3 | C2 | 84.5° | 90.0° |
| C4 | N1 | C3 | H11 | 156.1° | 29.9° |
| C4 | N1 | C3 | H12 | 35.0° | 150.0° |
| C4 | N1 | C11 | H15 | 118.4° | 118.9° |
| C4 | N1 | C11 | H16 | 121.1° | 119.5° |
| C11 | N1 | C3 | C2 | 91.5° | 90.3° |
| C11 | N1 | C3 | H11 | 27.9° | 149.7° |
| C11 | N1 | C3 | H12 | 149.0° | 29.7° |
| N1 | C11 | H15 | H16 | 120.8° | 121.6° |
| N1 | C3 | C2 | H11 | 119.5° | 120.0° |
| N1 | C3 | C2 | H12 | 119.4° | 120.0° |
| N1 | C3 | C2 | C | 159.6° | 174.8° |
| N1 | C3 | C2 | H9 | 38.7° | 54.9° |
| N1 | C3 | C2 | H10 | 79.5° | 65.2° |
| N1 | C3 | H11 | H12 | 121.7° | 120.0° |
| C3 | N1 | C11 | H15 | 58.2° | 60.8° |
| C3 | N1 | C11 | H16 | 62.3° | 60.8° |
| O | S | C | C2 | 65.8° | 169.0° |
| O | S | C | C19 | 53.7° | 71.0° |
| O | S | C20 | C | 119.9° | 114.5° |
| O | S | C20 | O1 | 120.7° | 131.1° |
| O | S | C | O1 | 123.2° | 131.0° |
| O | S | C | C1 | 174.6° | 49.0° |
| O | S | C20 | H6 | 180.0° | 54.5° |
| O | S | C20 | H7 | 60.0° | 65.5° |
| O | S | C20 | H8 | 60.0° | 174.5° |
| C3 | C2 | C | H9 | 120.9° | 120.0° |
| C3 | C2 | C | H10 | 120.9° | 120.0° |
| C3 | C2 | C | C19 | 48.9° | 54.4° |
| C3 | C2 | C | S | 169.6° | 65.6° |
| C3 | C2 | C | C1 | 68.9° | 174.4° |
| C3 | C2 | H9 | H10 | 117.2° | 120.0° |
| C2 | C3 | H11 | H12 | 121.7° | 120.0° |
| C2 | C | C19 | S | 120.8° | 120.0° |
| C2 | C | C19 | C1 | 117.0° | 120.0° |
| C2 | C | S | C20 | 51.8° | 54.5° |
| C2 | C | S | C1 | 119.6° | 120.0° |
| C2 | C | S | O1 | 171.0° | 60.0° |
| C2 | C | C1 | O2 | 50.8° | 15.0° |
| C2 | C | C1 | N | 127.9° | 165.3° |
| C2 | C | C19 | H3 | 180.0° | 60.0° |
| C2 | C | C19 | H4 | 60.0° | 60.1° |
| C2 | C | C19 | H5 | 60.0° | 180.0° |
| C | C2 | H9 | H10 | 117.2° | 120.0° |
| C | C2 | C3 | H11 | 81.0° | 65.1° |
| C | C2 | C3 | H12 | 40.1° | 54.9° |
| C19 | C | S | C20 | 171.3° | 174.5° |
| C19 | C | S | C1 | 120.9° | 120.0° |
| C19 | C | S | O1 | 69.5° | 60.0° |
| C19 | C | C1 | O2 | 168.1° | 105.0° |
| C19 | C | C1 | N | 10.6° | 74.8° |
| C | C19 | H3 | H4 | 120.0° | 120.0° |
| C | C19 | H3 | H5 | 120.0° | 120.0° |
| C | C19 | H4 | H5 | 120.0° | 119.9° |
| C19 | C | C2 | H9 | 72.0° | 65.6° |
| C19 | C | C2 | H10 | 169.8° | 174.4° |
| C20 | S | C | O1 | 119.2° | 114.5° |
| C20 | S | C | C1 | 67.8° | 65.5° |
| S | C20 | H6 | H7 | 120.0° | 120.0° |
| S | C20 | H6 | H8 | 120.0° | 120.0° |
| S | C20 | H7 | H8 | 119.9° | 120.0° |
| S | C | C1 | O2 | 70.3° | 135.0° |
| S | C | C1 | N | 111.0° | 45.3° |
| S | C | C19 | H3 | 59.2° | 180.0° |
| S | C | C19 | H4 | 179.2° | 59.9° |
| S | C | C19 | H5 | 60.8° | 60.0° |
| C | S | C20 | H6 | 60.1° | 60.0° |
| C | S | C20 | H7 | 179.9° | 180.0° |
| C | S | C20 | H8 | 59.9° | 60.0° |
| S | C | C2 | H9 | 48.7° | 174.4° |
| S | C | C2 | H10 | 69.5° | 54.4° |
| O1 | S | C | C1 | 51.4° | 180.0° |
| O1 | S | C20 | H6 | 59.3° | 174.4° |
| O1 | S | C20 | H7 | 60.7° | 65.5° |
| O1 | S | C20 | H8 | 179.3° | 54.5° |
| C | C1 | O2 | N | 178.7° | 179.7° |
| C | C1 | N | O3 | 180.0° | 179.7° |
| C | C1 | N | H1 | 0.0° | 0.3° |
| C1 | C | C19 | H3 | 63.0° | 60.0° |
| C1 | C | C19 | H4 | 57.0° | 179.9° |
| C1 | C | C19 | H5 | 177.0° | 60.0° |
| C1 | C | C2 | H9 | 170.3° | 54.4° |
| C1 | C | C2 | H10 | 52.1° | 65.6° |
| O2 | C1 | N | O3 | 1.3° | 0.0° |
| O2 | C1 | N | H1 | 178.7° | 180.0° |
| C1 | N | O3 | H1 | 180.0° | 180.0° |
| C1 | N | O3 | H2 | 0.7° | 180.0° |
| H1 | N | O3 | H2 | 179.3° | 0.0° |
| H3 | C19 | H4 | H5 | 120.0° | 120.0° |
| H6 | C20 | H7 | H8 | 120.0° | 120.0° |
| H9 | C2 | C3 | H11 | 158.1° | 174.9° |
| H9 | C2 | C3 | H12 | 80.8° | 65.1° |
| H10 | C2 | C3 | H11 | 40.0° | 54.8° |
| H10 | C2 | C3 | H12 | 161.1° | 174.8° |
| H13 | C6 | C7 | H14 | 0.5° | 0.1° |
| H18 | C18 | C17 | H19 | 0.9° | 0.2° |
| H21 | C16 | H22 | H23 | 120.0° | 120.1° |
