UNZ
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 | 1.37Å | |
| C17 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | 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 | 1.49Å | Aromatic |
| C12 | C8 | sing | 1.48Å | 1.49Å | |
| C13 | F | sing | 1.35Å | 1.35Å | |
| 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 | 1.40Å | Aromatic |
| C5 | C10 | sing | 1.40Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.47Å | 1.39Å | |
| C10 | C11 | sing | 1.51Å | 1.44Å | |
| O4 | C4 | doub | 1.22Å | 1.29Å | |
| C4 | N1 | sing | 1.34Å | 1.35Å | |
| C11 | N1 | sing | 1.47Å | 1.36Å | |
| N1 | C3 | sing | 1.46Å | 1.48Å | |
| C20 | S | sing | 1.81Å | 1.67Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C | sing | 1.53Å | 1.53Å | |
| S | O | doub | 1.42Å | 1.43Å | |
| S | C | sing | 1.81Å | 1.66Å | |
| S | O1 | doub | 1.42Å | 1.44Å | |
| C19 | C | sing | 1.53Å | 1.52Å | |
| C | C1 | sing | 1.51Å | 1.55Å | |
| C1 | O2 | doub | 1.21Å | 1.24Å | |
| C1 | N | sing | 1.35Å | 1.27Å | |
| N | O3 | sing | 1.42Å | 1.41Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | O5 | C15 | 120.7° | 117.0° |
| O5 | C16 | H163 | 109.5° | 109.5° |
| O5 | C16 | H162 | 109.4° | 109.4° |
| O5 | C16 | H161 | 109.5° | 109.4° |
| O5 | C15 | C17 | 118.3° | 119.9° |
| O5 | C15 | C14 | 120.8° | 119.9° |
| C15 | C17 | C18 | 120.7° | 120.1° |
| C17 | C15 | C14 | 120.9° | 120.2° |
| C15 | C17 | H17 | 119.7° | 119.9° |
| C17 | C18 | C12 | 121.1° | 120.0° |
| C17 | C18 | H18 | 119.4° | 120.0° |
| C18 | C17 | H17 | 119.6° | 120.0° |
| C15 | C14 | C13 | 120.4° | 120.0° |
| C15 | C14 | H14 | 119.8° | 120.0° |
| C18 | C12 | C13 | 118.4° | 119.8° |
| C18 | C12 | C8 | 116.3° | 120.1° |
| C12 | C18 | H18 | 119.4° | 120.1° |
| C14 | C13 | C12 | 118.4° | 119.9° |
| C14 | C13 | F | 119.8° | 120.1° |
| C13 | C14 | H14 | 119.8° | 119.9° |
| C13 | C12 | C8 | 125.3° | 120.1° |
| C12 | C13 | F | 121.9° | 120.0° |
| C12 | C8 | C7 | 113.9° | 120.0° |
| C12 | C8 | C9 | 125.7° | 120.1° |
| C8 | C7 | C6 | 120.6° | 120.2° |
| C7 | C8 | C9 | 120.5° | 119.9° |
| C8 | C7 | H7 | 119.7° | 119.9° |
| C7 | C6 | C5 | 117.8° | 120.0° |
| C7 | C6 | H6 | 121.1° | 120.0° |
| C6 | C7 | H7 | 119.7° | 119.9° |
| C8 | C9 | C10 | 118.9° | 119.8° |
| C8 | C9 | H9 | 120.6° | 120.0° |
| C6 | C5 | C10 | 123.5° | 119.5° |
| C6 | C5 | C4 | 133.5° | 132.2° |
| C5 | C6 | H6 | 121.1° | 120.0° |
| C9 | C10 | C5 | 118.7° | 120.5° |
| C9 | C10 | C11 | 133.0° | 133.1° |
| C10 | C9 | H9 | 120.5° | 120.1° |
| C10 | C5 | C4 | 103.0° | 108.2° |
| C5 | C10 | C11 | 108.3° | 106.4° |
| C5 | C4 | O4 | 122.1° | 124.8° |
| C5 | C4 | N1 | 115.6° | 110.3° |
| C10 | C11 | N1 | 108.9° | 106.2° |
| C10 | C11 | H112 | 109.6° | 110.2° |
| C10 | C11 | H2 | 109.6° | 110.1° |
| O4 | C4 | N1 | 122.3° | 124.8° |
| C4 | N1 | C11 | 104.2° | 108.8° |
| C4 | N1 | C3 | 124.6° | 125.6° |
| C11 | N1 | C3 | 131.2° | 125.6° |
| N1 | C11 | H112 | 109.6° | 110.1° |
| N1 | C11 | H2 | 109.6° | 110.1° |
| N1 | C3 | C2 | 105.2° | 109.5° |
| N1 | C3 | H32 | 110.5° | 109.5° |
| N1 | C3 | H31 | 110.5° | 109.5° |
| C20 | S | O | 109.7° | 108.6° |
| C20 | S | C | 108.2° | 101.9° |
| C20 | S | O1 | 107.0° | 108.6° |
| S | C20 | H201 | 109.5° | 109.5° |
| S | C20 | H203 | 109.4° | 109.5° |
| S | C20 | H202 | 109.5° | 109.4° |
| C3 | C2 | C | 123.3° | 109.5° |
| C3 | C2 | H22 | 105.9° | 109.4° |
| C3 | C2 | H21 | 105.9° | 109.5° |
| C2 | C3 | H32 | 110.5° | 109.5° |
| C2 | C3 | H31 | 110.5° | 109.5° |
| C2 | C | S | 109.2° | 109.5° |
| C2 | C | C19 | 105.3° | 109.5° |
| C2 | C | C1 | 116.8° | 109.5° |
| C | C2 | H22 | 105.9° | 109.5° |
| C | C2 | H21 | 105.9° | 109.5° |
| O | S | C | 110.9° | 108.6° |
| O | S | O1 | 108.9° | 119.2° |
| C | S | O1 | 112.0° | 108.6° |
| S | C | C19 | 103.8° | 109.5° |
| S | C | C1 | 114.3° | 109.5° |
| C19 | C | C1 | 106.1° | 109.5° |
| C | C19 | H191 | 109.5° | 109.5° |
| C | C19 | H193 | 109.5° | 109.4° |
| C | C19 | H192 | 109.5° | 109.4° |
| C | C1 | O2 | 123.7° | 120.0° |
| C | C1 | N | 117.3° | 120.0° |
| O2 | C1 | N | 118.9° | 120.0° |
| C1 | N | O3 | 118.8° | 120.0° |
| C1 | N | H1 | 120.6° | 120.0° |
| O3 | N | H1 | 120.6° | 120.0° |
| N | O3 | HO3 | 109.5° | 114.0° |
| H191 | C19 | H193 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H193 | C19 | H192 | 109.5° | 109.5° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.4° | 109.5° |
| H203 | C20 | H202 | 109.5° | 109.5° |
| H22 | C2 | H21 | 109.5° | 109.5° |
| H32 | C3 | H31 | 109.5° | 109.4° |
| H112 | C11 | H2 | 109.5° | 110.1° |
| H163 | C16 | H162 | 109.5° | 109.5° |
| H163 | C16 | H161 | 109.5° | 109.5° |
| H162 | C16 | H161 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | O5 | C15 | C17 | 168.7° | 180.0° |
| C16 | O5 | C15 | C14 | 11.2° | 0.2° |
| O5 | C16 | H163 | H162 | 120.0° | 120.0° |
| O5 | C16 | H163 | H161 | 120.0° | 120.0° |
| O5 | C16 | H162 | H161 | 120.0° | 119.9° |
| O5 | C15 | C17 | C14 | 179.9° | 179.8° |
| O5 | C15 | C17 | C18 | 179.6° | 179.9° |
| O5 | C15 | C14 | C13 | 179.4° | 179.7° |
| O5 | C15 | C17 | H17 | 0.4° | 0.2° |
| O5 | C15 | C14 | H14 | 0.6° | 0.2° |
| C15 | O5 | C16 | H163 | 180.0° | 60.0° |
| C15 | O5 | C16 | H162 | 60.0° | 60.1° |
| C15 | O5 | C16 | H161 | 60.0° | 180.0° |
| C15 | C17 | C18 | H17 | 180.0° | 179.7° |
| C15 | C17 | C18 | C12 | 0.8° | 0.0° |
| C17 | C15 | C14 | C13 | 0.5° | 0.6° |
| C15 | C17 | C18 | H18 | 179.2° | 180.0° |
| C17 | C15 | C14 | H14 | 179.5° | 180.0° |
| C18 | C17 | C15 | C14 | 0.3° | 0.3° |
| C17 | C18 | C12 | H18 | 180.0° | 180.0° |
| C17 | C18 | C12 | C13 | 1.4° | 0.0° |
| C17 | C18 | C12 | C8 | 178.5° | 179.8° |
| C15 | C14 | C13 | H14 | 180.0° | 179.4° |
| C15 | C14 | C13 | C12 | 1.2° | 0.6° |
| C15 | C14 | C13 | F | 178.7° | 179.5° |
| C14 | C15 | C17 | H17 | 179.7° | 180.0° |
| C18 | C12 | C13 | C14 | 1.6° | 0.3° |
| C18 | C12 | C13 | C8 | 176.8° | 179.7° |
| C18 | C12 | C13 | F | 178.3° | 179.7° |
| C18 | C12 | C8 | C7 | 26.3° | 129.7° |
| C18 | C12 | C8 | C9 | 154.7° | 50.1° |
| C12 | C18 | C17 | H17 | 179.2° | 179.7° |
| C14 | C13 | C12 | F | 179.9° | 179.9° |
| C14 | C13 | C12 | C8 | 178.4° | 180.0° |
| C13 | C12 | C8 | C7 | 150.5° | 50.0° |
| C13 | C12 | C8 | C9 | 28.5° | 130.2° |
| C13 | C12 | C18 | H18 | 178.6° | 180.0° |
| C12 | C13 | C14 | H14 | 178.8° | 180.0° |
| C8 | C12 | C13 | F | 1.5° | 0.0° |
| C12 | C8 | C7 | C9 | 179.0° | 179.8° |
| C12 | C8 | C7 | C6 | 178.6° | 180.0° |
| C12 | C8 | C9 | C10 | 178.8° | 179.8° |
| C12 | C8 | C7 | H7 | 1.3° | 0.1° |
| C12 | C8 | C9 | H9 | 1.2° | 0.1° |
| C8 | C12 | C18 | H18 | 1.5° | 0.3° |
| F | C13 | C14 | H14 | 1.3° | 0.1° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.7° | 0.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.4° |
| C8 | C7 | C6 | H6 | 179.3° | 179.9° |
| C7 | C8 | C9 | H9 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.4° | 0.2° |
| C7 | C6 | C5 | H6 | 180.0° | 179.9° |
| C7 | C6 | C5 | C10 | 0.9° | 0.0° |
| C7 | C6 | C5 | C4 | 179.6° | 179.7° |
| C8 | C9 | C10 | H9 | 180.0° | 179.7° |
| C8 | C9 | C10 | C5 | 0.2° | 0.4° |
| C8 | C9 | C10 | C11 | 179.6° | 179.9° |
| C9 | C8 | C7 | H7 | 179.7° | 179.9° |
| C6 | C5 | C10 | C9 | 0.6° | 0.2° |
| C6 | C5 | C10 | C4 | 179.6° | 179.8° |
| C6 | C5 | C10 | C11 | 179.8° | 180.0° |
| C6 | C5 | C4 | O4 | 1.0° | 0.3° |
| C6 | C5 | C4 | N1 | 178.9° | 179.7° |
| C5 | C6 | C7 | H7 | 179.3° | 179.9° |
| C9 | C10 | C5 | C11 | 179.6° | 179.8° |
| C9 | C10 | C5 | C4 | 179.8° | 179.9° |
| C9 | C10 | C11 | N1 | 179.5° | 179.8° |
| C9 | C10 | C11 | H112 | 60.5° | 60.9° |
| C9 | C10 | C11 | H2 | 59.6° | 60.7° |
| C10 | C5 | C4 | O4 | 179.5° | 180.0° |
| C10 | C5 | C4 | N1 | 0.6° | 0.0° |
| C5 | C10 | C11 | N1 | 1.0° | 0.4° |
| C10 | C5 | C6 | H6 | 179.2° | 180.0° |
| C5 | C10 | C11 | H112 | 118.9° | 118.9° |
| C5 | C10 | C11 | H2 | 120.9° | 119.5° |
| C5 | C10 | C9 | H9 | 179.9° | 179.9° |
| C4 | C5 | C10 | C11 | 0.2° | 0.2° |
| C5 | C4 | O4 | N1 | 179.9° | 180.0° |
| C5 | C4 | N1 | C11 | 1.2° | 0.3° |
| C5 | C4 | N1 | C3 | 178.9° | 180.0° |
| C4 | C5 | C6 | H6 | 0.4° | 0.2° |
| C10 | C11 | N1 | C4 | 1.3° | 0.4° |
| C10 | C11 | N1 | H112 | 119.9° | 119.3° |
| C10 | C11 | N1 | H2 | 119.9° | 119.1° |
| C10 | C11 | N1 | C3 | 178.7° | 179.9° |
| C10 | C11 | H112 | H2 | 120.2° | 121.6° |
| C11 | C10 | C9 | H9 | 0.4° | 0.2° |
| O4 | C4 | N1 | C11 | 178.9° | 179.7° |
| O4 | C4 | N1 | C3 | 1.2° | 0.0° |
| C4 | N1 | C11 | C3 | 177.4° | 179.7° |
| C4 | N1 | C3 | C2 | 68.9° | 90.0° |
| C4 | N1 | C3 | H32 | 171.8° | 30.0° |
| C4 | N1 | C3 | H31 | 50.4° | 149.9° |
| C4 | N1 | C11 | H112 | 118.6° | 118.9° |
| C4 | N1 | C11 | H2 | 121.2° | 119.5° |
| C11 | N1 | C3 | C2 | 108.1° | 90.3° |
| C11 | N1 | C3 | H32 | 11.2° | 149.7° |
| C11 | N1 | C3 | H31 | 132.6° | 29.7° |
| N1 | C11 | H112 | H2 | 120.3° | 121.6° |
| N1 | C3 | C2 | H32 | 119.3° | 120.0° |
| N1 | C3 | C2 | H31 | 119.3° | 120.0° |
| N1 | C3 | C2 | C | 177.5° | 174.4° |
| N1 | C3 | C2 | H22 | 60.6° | 65.6° |
| N1 | C3 | C2 | H21 | 55.6° | 54.4° |
| N1 | C3 | H32 | H31 | 122.0° | 120.0° |
| C3 | N1 | C11 | H112 | 58.8° | 60.8° |
| C3 | N1 | C11 | H2 | 61.4° | 60.8° |
| C20 | S | C | C2 | 47.9° | 59.2° |
| C20 | S | O | C | 119.5° | 110.1° |
| C20 | S | O | O1 | 116.8° | 125.0° |
| C20 | S | C | O1 | 117.8° | 114.5° |
| C20 | S | C | C19 | 64.0° | 179.2° |
| C20 | S | C | C1 | 179.1° | 60.8° |
| S | C20 | H201 | H203 | 120.0° | 120.1° |
| S | C20 | H201 | H202 | 120.0° | 119.9° |
| S | C20 | H203 | H202 | 120.0° | 119.9° |
| C3 | C2 | C | H22 | 121.9° | 120.0° |
| C3 | C2 | C | H21 | 121.9° | 120.0° |
| C3 | C2 | C | S | 94.1° | 65.1° |
| C3 | C2 | C | C19 | 155.1° | 54.8° |
| C3 | C2 | C | C1 | 37.6° | 174.8° |
| C3 | C2 | H22 | H21 | 113.8° | 120.0° |
| C2 | C3 | H32 | H31 | 122.0° | 120.0° |
| C2 | C | S | O | 72.5° | 55.3° |
| C2 | C | S | C19 | 111.9° | 120.0° |
| C2 | C | S | C1 | 133.0° | 120.0° |
| C2 | C | S | O1 | 165.7° | 173.7° |
| C2 | C | C19 | C1 | 124.5° | 120.0° |
| C2 | C | C1 | O2 | 49.4° | 15.0° |
| C2 | C | C1 | N | 133.4° | 164.7° |
| C2 | C | C19 | H191 | 180.0° | 180.0° |
| C2 | C | C19 | H193 | 60.0° | 60.0° |
| C2 | C | C19 | H192 | 60.0° | 60.0° |
| C | C2 | H22 | H21 | 113.8° | 120.0° |
| C | C2 | C3 | H32 | 58.1° | 54.4° |
| C | C2 | C3 | H31 | 63.2° | 65.5° |
| O | S | C | O1 | 121.9° | 131.0° |
| O | S | C | C19 | 175.6° | 64.7° |
| O | S | C | C1 | 60.5° | 175.3° |
| O | S | C20 | H201 | 180.0° | 65.4° |
| O | S | C20 | H203 | 60.0° | 174.5° |
| O | S | C20 | H202 | 60.0° | 54.5° |
| S | C | C19 | C1 | 120.8° | 120.0° |
| S | C | C1 | O2 | 178.6° | 135.0° |
| S | C | C1 | N | 4.1° | 44.7° |
| S | C | C19 | H191 | 65.3° | 60.0° |
| S | C | C19 | H193 | 54.7° | 60.0° |
| S | C | C19 | H192 | 174.7° | 180.0° |
| C | S | C20 | H201 | 58.8° | 180.0° |
| C | S | C20 | H203 | 178.9° | 60.0° |
| C | S | C20 | H202 | 61.2° | 60.0° |
| S | C | C2 | H22 | 27.8° | 54.8° |
| S | C | C2 | H21 | 144.1° | 174.9° |
| O1 | S | C | C19 | 53.8° | 66.3° |
| O1 | S | C | C1 | 61.4° | 53.7° |
| O1 | S | C20 | H201 | 62.1° | 65.5° |
| O1 | S | C20 | H203 | 58.0° | 54.5° |
| O1 | S | C20 | H202 | 177.9° | 174.5° |
| C19 | C | C1 | O2 | 67.6° | 105.0° |
| C19 | C | C1 | N | 109.6° | 75.3° |
| C | C19 | H191 | H193 | 120.0° | 120.0° |
| C | C19 | H191 | H192 | 120.0° | 120.0° |
| C | C19 | H193 | H192 | 120.0° | 120.0° |
| C19 | C | C2 | H22 | 83.0° | 174.8° |
| C19 | C | C2 | H21 | 33.2° | 65.2° |
| C | C1 | O2 | N | 177.2° | 179.7° |
| C | C1 | N | O3 | 179.4° | 179.7° |
| C | C1 | N | H1 | 0.6° | 0.3° |
| C1 | C | C19 | H191 | 55.5° | 60.0° |
| C1 | C | C19 | H193 | 175.5° | 180.0° |
| C1 | C | C19 | H192 | 64.4° | 60.0° |
| C1 | C | C2 | H22 | 159.5° | 65.2° |
| C1 | C | C2 | H21 | 84.3° | 54.8° |
| O2 | C1 | N | O3 | 2.0° | 0.0° |
| O2 | C1 | N | H1 | 178.0° | 180.0° |
| C1 | N | O3 | H1 | 180.0° | 180.0° |
| C1 | N | O3 | HO3 | 1.0° | 180.0° |
| H1 | N | O3 | HO3 | 179.0° | 0.0° |
| H191 | C19 | H193 | H192 | 120.0° | 120.0° |
| H201 | C20 | H203 | H202 | 120.0° | 120.0° |
| H22 | C2 | C3 | H32 | 179.9° | 174.4° |
| H22 | C2 | C3 | H31 | 58.7° | 54.4° |
| H21 | C2 | C3 | H32 | 63.7° | 65.6° |
| H21 | C2 | C3 | H31 | 174.9° | 174.4° |
| H6 | C6 | C7 | H7 | 0.7° | 0.0° |
| H18 | C18 | C17 | H17 | 0.8° | 0.3° |
| H163 | C16 | H162 | H161 | 120.0° | 120.1° |
