2UN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | S1 | doub | 1.42Å | 1.49Å | |
| S1 | O5 | doub | 1.42Å | 1.48Å | |
| S1 | O6 | sing | 1.52Å | 1.47Å | |
| S1 | N1 | sing | 1.66Å | 1.63Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| N1 | C5 | sing | 1.40Å | 1.36Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C19 | sing | 1.51Å | 1.52Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C19 | C7 | sing | 1.53Å | 1.55Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C7 | C9 | sing | 1.51Å | 1.53Å | |
| C7 | C10 | sing | 1.53Å | 1.54Å | |
| C8 | O2 | doub | 1.21Å | 1.23Å | |
| C8 | O1 | sing | 1.34Å | 1.47Å | |
| O1 | C17 | sing | 1.45Å | 1.43Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C9 | O4 | sing | 1.34Å | 1.45Å | |
| C9 | O3 | doub | 1.21Å | 1.23Å | |
| O4 | C18 | sing | 1.45Å | 1.43Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | S1 | O5 | 112.8° | 125.4° |
| O7 | S1 | O6 | 110.7° | 105.8° |
| O7 | S1 | N1 | 106.2° | 105.8° |
| O5 | S1 | O6 | 114.7° | 105.8° |
| O5 | S1 | N1 | 108.1° | 105.7° |
| O6 | S1 | N1 | 103.4° | 107.4° |
| S1 | O6 | HO6 | 109.5° | 106.7° |
| S1 | N1 | C5 | 120.5° | 120.0° |
| S1 | N1 | HN1 | 106.0° | 120.0° |
| C5 | N1 | HN1 | 105.9° | 120.0° |
| N1 | C5 | C4 | 122.2° | 120.1° |
| N1 | C5 | C2 | 120.3° | 120.1° |
| C4 | C5 | C2 | 117.5° | 119.8° |
| C5 | C4 | C1 | 120.1° | 119.9° |
| C5 | C4 | H4 | 119.9° | 120.0° |
| C5 | C2 | C6 | 122.7° | 119.9° |
| C5 | C2 | H2 | 118.6° | 120.0° |
| C1 | C4 | H4 | 119.9° | 120.1° |
| C4 | C1 | C3 | 122.0° | 120.1° |
| C4 | C1 | H1 | 119.0° | 119.9° |
| C6 | C2 | H2 | 118.6° | 120.1° |
| C2 | C6 | C3 | 120.0° | 120.1° |
| C2 | C6 | H6 | 120.0° | 119.9° |
| C3 | C6 | H6 | 120.0° | 120.0° |
| C6 | C3 | C1 | 117.6° | 120.1° |
| C6 | C3 | C19 | 120.1° | 119.9° |
| C1 | C3 | C19 | 122.3° | 119.9° |
| C3 | C1 | H1 | 119.0° | 120.0° |
| C3 | C19 | C7 | 113.1° | 109.5° |
| C3 | C19 | H191 | 107.4° | 109.4° |
| C3 | C19 | H192 | 108.3° | 109.4° |
| C7 | C19 | H191 | 107.5° | 109.5° |
| C7 | C19 | H192 | 108.3° | 109.5° |
| C19 | C7 | C8 | 111.0° | 109.5° |
| C19 | C7 | C9 | 107.0° | 109.5° |
| C19 | C7 | C10 | 110.4° | 109.5° |
| H191 | C19 | H192 | 112.4° | 109.5° |
| C8 | C7 | C9 | 108.5° | 109.4° |
| C8 | C7 | C10 | 110.0° | 109.5° |
| C7 | C8 | O2 | 120.3° | 120.0° |
| C7 | C8 | O1 | 124.7° | 120.0° |
| C9 | C7 | C10 | 109.9° | 109.5° |
| C7 | C9 | O4 | 119.1° | 120.0° |
| C7 | C9 | O3 | 128.6° | 120.0° |
| C7 | C10 | C11 | 115.5° | 109.5° |
| C7 | C10 | H101 | 106.2° | 109.5° |
| C7 | C10 | H102 | 107.5° | 109.4° |
| O2 | C8 | O1 | 115.0° | 120.0° |
| C8 | O1 | C17 | 128.7° | 120.0° |
| O1 | C17 | H171 | 109.5° | 109.5° |
| O1 | C17 | H172 | 109.5° | 109.5° |
| O1 | C17 | H173 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H171 | C17 | H173 | 109.5° | 109.4° |
| H172 | C17 | H173 | 109.5° | 109.5° |
| O4 | C9 | O3 | 112.3° | 120.0° |
| C9 | O4 | C18 | 116.6° | 120.0° |
| O4 | C18 | H181 | 109.5° | 109.5° |
| O4 | C18 | H182 | 109.4° | 109.5° |
| O4 | C18 | H183 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.4° |
| H181 | C18 | H183 | 109.4° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.5° |
| C11 | C10 | H101 | 106.1° | 109.5° |
| C11 | C10 | H102 | 107.5° | 109.5° |
| C10 | C11 | C13 | 119.7° | 120.0° |
| C10 | C11 | C14 | 121.0° | 120.0° |
| H101 | C10 | H102 | 114.3° | 109.5° |
| C13 | C11 | C14 | 119.3° | 120.0° |
| C11 | C13 | C16 | 120.7° | 120.0° |
| C11 | C13 | H13 | 119.7° | 120.0° |
| C11 | C14 | C15 | 121.2° | 120.0° |
| C11 | C14 | H14 | 119.4° | 120.0° |
| C16 | C13 | H13 | 119.7° | 120.0° |
| C13 | C16 | C12 | 118.6° | 120.0° |
| C13 | C16 | H16 | 120.7° | 120.0° |
| C12 | C16 | H16 | 120.7° | 120.0° |
| C16 | C12 | C15 | 122.2° | 120.0° |
| C16 | C12 | H12 | 118.9° | 120.0° |
| C15 | C12 | H12 | 118.9° | 120.1° |
| C12 | C15 | C14 | 118.0° | 120.0° |
| C12 | C15 | H15 | 121.0° | 120.0° |
| C14 | C15 | H15 | 121.0° | 120.0° |
| C15 | C14 | H14 | 119.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | S1 | O5 | O6 | 128.1° | 123.2° |
| O7 | S1 | O5 | N1 | 117.1° | 123.1° |
| O7 | S1 | O6 | N1 | 113.4° | 112.6° |
| O7 | S1 | O6 | HO6 | 127.9° | 67.4° |
| O7 | S1 | N1 | C5 | 66.2° | 47.6° |
| O7 | S1 | N1 | HN1 | 53.8° | 132.3° |
| O5 | S1 | O6 | N1 | 117.5° | 112.6° |
| O5 | S1 | O6 | HO6 | 1.2° | 67.4° |
| O5 | S1 | N1 | C5 | 172.5° | 177.6° |
| O5 | S1 | N1 | HN1 | 67.5° | 2.4° |
| O6 | S1 | N1 | C5 | 50.5° | 65.0° |
| O6 | S1 | N1 | HN1 | 170.5° | 115.0° |
| N1 | S1 | O6 | HO6 | 118.7° | 180.0° |
| S1 | N1 | C5 | HN1 | 120.0° | 179.9° |
| S1 | N1 | C5 | C4 | 89.2° | 135.0° |
| S1 | N1 | C5 | C2 | 89.1° | 45.0° |
| N1 | C5 | C4 | C2 | 178.3° | 180.0° |
| N1 | C5 | C4 | C1 | 178.9° | 180.0° |
| N1 | C5 | C4 | H4 | 1.1° | 0.0° |
| N1 | C5 | C2 | C6 | 178.5° | 179.7° |
| N1 | C5 | C2 | H2 | 1.5° | 0.0° |
| HN1 | N1 | C5 | C4 | 150.8° | 45.0° |
| HN1 | N1 | C5 | C2 | 31.0° | 135.0° |
| C5 | C4 | C1 | H4 | 180.0° | 179.9° |
| C4 | C5 | C2 | C6 | 0.2° | 0.3° |
| C4 | C5 | C2 | H2 | 179.8° | 180.0° |
| C5 | C4 | C1 | C3 | 0.2° | 0.1° |
| C5 | C4 | C1 | H1 | 179.8° | 180.0° |
| C2 | C5 | C4 | C1 | 0.6° | 0.0° |
| C2 | C5 | C4 | H4 | 179.4° | 179.9° |
| C5 | C2 | C6 | H2 | 180.0° | 179.7° |
| C5 | C2 | C6 | C3 | 1.1° | 0.6° |
| C5 | C2 | C6 | H6 | 179.0° | 180.0° |
| C4 | C1 | C3 | C6 | 1.4° | 0.2° |
| C4 | C1 | C3 | H1 | 180.0° | 179.9° |
| C4 | C1 | C3 | C19 | 178.9° | 180.0° |
| H4 | C4 | C1 | C3 | 179.8° | 180.0° |
| H4 | C4 | C1 | H1 | 0.2° | 0.1° |
| C2 | C6 | C3 | H6 | 180.0° | 179.4° |
| C2 | C6 | C3 | C1 | 1.8° | 0.5° |
| C2 | C6 | C3 | C19 | 178.5° | 179.7° |
| H2 | C2 | C6 | C3 | 179.0° | 179.7° |
| H2 | C2 | C6 | H6 | 1.0° | 0.3° |
| C6 | C3 | C1 | C19 | 179.7° | 179.8° |
| C6 | C3 | C1 | H1 | 178.6° | 179.7° |
| C6 | C3 | C19 | C7 | 94.9° | 90.2° |
| C6 | C3 | C19 | H191 | 23.5° | 149.7° |
| C6 | C3 | C19 | H192 | 145.0° | 29.8° |
| H6 | C6 | C3 | C1 | 178.2° | 180.0° |
| H6 | C6 | C3 | C19 | 1.5° | 0.2° |
| C1 | C3 | C19 | C7 | 85.3° | 89.9° |
| C1 | C3 | C19 | H191 | 156.3° | 30.1° |
| C1 | C3 | C19 | H192 | 34.7° | 150.0° |
| C19 | C3 | C1 | H1 | 1.1° | 0.1° |
| C3 | C19 | C7 | H191 | 118.4° | 120.0° |
| C3 | C19 | C7 | H192 | 120.0° | 120.0° |
| C3 | C19 | H191 | H192 | 119.0° | 119.9° |
| C3 | C19 | C7 | C8 | 176.5° | 60.0° |
| C3 | C19 | C7 | C9 | 65.3° | 60.0° |
| C3 | C19 | C7 | C10 | 54.3° | 180.0° |
| C7 | C19 | H191 | H192 | 119.0° | 120.0° |
| C19 | C7 | C8 | C9 | 117.4° | 120.0° |
| C19 | C7 | C8 | C10 | 122.5° | 120.0° |
| C19 | C7 | C9 | C10 | 119.9° | 120.0° |
| C19 | C7 | C8 | O2 | 143.8° | 120.0° |
| C19 | C7 | C8 | O1 | 36.2° | 60.0° |
| C19 | C7 | C9 | O4 | 74.1° | 60.0° |
| C19 | C7 | C9 | O3 | 105.0° | 120.0° |
| C19 | C7 | C10 | C11 | 144.2° | 180.0° |
| C19 | C7 | C10 | H101 | 98.5° | 60.0° |
| C19 | C7 | C10 | H102 | 24.2° | 60.0° |
| H191 | C19 | C7 | C8 | 58.1° | 179.9° |
| H191 | C19 | C7 | C9 | 176.3° | 60.0° |
| H191 | C19 | C7 | C10 | 64.1° | 60.0° |
| H192 | C19 | C7 | C8 | 63.5° | 60.0° |
| H192 | C19 | C7 | C9 | 54.8° | 180.0° |
| H192 | C19 | C7 | C10 | 174.3° | 60.0° |
| C8 | C7 | C9 | C10 | 120.2° | 120.0° |
| C7 | C8 | O2 | O1 | 179.9° | 179.9° |
| C7 | C8 | O1 | C17 | 150.3° | 180.0° |
| C8 | C7 | C9 | O4 | 45.8° | 180.0° |
| C8 | C7 | C9 | O3 | 135.1° | 0.0° |
| C8 | C7 | C10 | C11 | 21.4° | 60.0° |
| C8 | C7 | C10 | H101 | 138.6° | 60.0° |
| C8 | C7 | C10 | H102 | 98.6° | 180.0° |
| C9 | C7 | C8 | O2 | 26.4° | 0.0° |
| C9 | C7 | C8 | O1 | 153.5° | 180.0° |
| C7 | C9 | O4 | O3 | 179.3° | 179.9° |
| C7 | C9 | O4 | C18 | 169.7° | 180.0° |
| C9 | C7 | C10 | C11 | 98.0° | 60.0° |
| C9 | C7 | C10 | H101 | 19.3° | 180.0° |
| C9 | C7 | C10 | H102 | 142.0° | 60.0° |
| C10 | C7 | C8 | O2 | 93.8° | 119.9° |
| C10 | C7 | C8 | O1 | 86.3° | 60.0° |
| C10 | C7 | C9 | O4 | 166.0° | 60.1° |
| C10 | C7 | C9 | O3 | 14.9° | 120.0° |
| C7 | C10 | C11 | H101 | 117.3° | 120.0° |
| C7 | C10 | C11 | H102 | 120.0° | 120.0° |
| C7 | C10 | H101 | H102 | 118.3° | 119.9° |
| C7 | C10 | C11 | C13 | 103.3° | 90.3° |
| C7 | C10 | C11 | C14 | 76.7° | 90.1° |
| O2 | C8 | O1 | C17 | 29.7° | 0.1° |
| C8 | O1 | C17 | H171 | 9.5° | 180.0° |
| C8 | O1 | C17 | H172 | 129.5° | 60.1° |
| C8 | O1 | C17 | H173 | 110.5° | 60.0° |
| O1 | C17 | H171 | H172 | 120.0° | 120.0° |
| O1 | C17 | H171 | H173 | 120.0° | 120.0° |
| O1 | C17 | H172 | H173 | 120.0° | 120.1° |
| H171 | C17 | H172 | H173 | 120.0° | 119.9° |
| C9 | O4 | C18 | H181 | 9.4° | 180.0° |
| C9 | O4 | C18 | H182 | 129.4° | 60.0° |
| C9 | O4 | C18 | H183 | 110.6° | 60.0° |
| O3 | C9 | O4 | C18 | 9.6° | 0.1° |
| O4 | C18 | H181 | H182 | 120.0° | 120.0° |
| O4 | C18 | H181 | H183 | 120.0° | 120.0° |
| O4 | C18 | H182 | H183 | 120.0° | 120.0° |
| H181 | C18 | H182 | H183 | 120.0° | 120.0° |
| C11 | C10 | H101 | H102 | 118.3° | 120.0° |
| C10 | C11 | C13 | C14 | 180.0° | 179.6° |
| C10 | C11 | C13 | C16 | 179.6° | 179.8° |
| C10 | C11 | C13 | H13 | 0.4° | 0.3° |
| C10 | C11 | C14 | C15 | 178.5° | 180.0° |
| C10 | C11 | C14 | H14 | 1.5° | 0.1° |
| H101 | C10 | C11 | C13 | 14.0° | 149.7° |
| H101 | C10 | C11 | C14 | 166.0° | 29.9° |
| H102 | C10 | C11 | C13 | 136.7° | 29.6° |
| H102 | C10 | C11 | C14 | 43.3° | 150.0° |
| C11 | C13 | C16 | H13 | 180.0° | 179.5° |
| C11 | C13 | C16 | C12 | 0.7° | 0.5° |
| C11 | C13 | C16 | H16 | 179.3° | 179.6° |
| C13 | C11 | C14 | C15 | 1.5° | 0.4° |
| C13 | C11 | C14 | H14 | 178.5° | 179.7° |
| C14 | C11 | C13 | C16 | 0.3° | 0.6° |
| C14 | C11 | C13 | H13 | 179.6° | 179.9° |
| C11 | C14 | C15 | C12 | 1.6° | 0.1° |
| C11 | C14 | C15 | H14 | 180.0° | 179.9° |
| C11 | C14 | C15 | H15 | 178.4° | 179.9° |
| C13 | C16 | C12 | H16 | 180.0° | 179.9° |
| C13 | C16 | C12 | C15 | 0.6° | 0.2° |
| C13 | C16 | C12 | H12 | 179.5° | 179.9° |
| H13 | C13 | C16 | C12 | 179.4° | 180.0° |
| H13 | C13 | C16 | H16 | 0.7° | 0.1° |
| C16 | C12 | C15 | H12 | 180.0° | 180.0° |
| C16 | C12 | C15 | C14 | 0.6° | 0.0° |
| C16 | C12 | C15 | H15 | 179.4° | 180.0° |
| H16 | C16 | C12 | C15 | 179.4° | 179.9° |
| H16 | C16 | C12 | H12 | 0.6° | 0.0° |
| C12 | C15 | C14 | H15 | 180.0° | 180.0° |
| C12 | C15 | C14 | H14 | 178.4° | 180.0° |
| H12 | C12 | C15 | C14 | 179.4° | 179.9° |
| H12 | C12 | C15 | H15 | 0.6° | 0.0° |
| H15 | C15 | C14 | H14 | 1.6° | 0.0° |
