USX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C7 | doub | 1.21Å | 1.29Å | |
| C7 | C9 | sing | 1.51Å | 1.46Å | |
| C7 | C5 | sing | 1.47Å | 1.49Å | |
| C9 | N8 | sing | 1.47Å | 1.47Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| O13 | C11 | doub | 1.21Å | 1.22Å | |
| C5 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.48Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| N8 | C11 | sing | 1.35Å | 1.38Å | |
| N8 | C4 | sing | 1.39Å | 1.34Å | |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C8 | C10 | sing | 1.51Å | 1.52Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.47Å | Aromatic |
| C16 | O1 | sing | 1.36Å | 1.38Å | |
| C15 | O19 | sing | 1.36Å | 1.38Å | |
| C18 | O1 | sing | 1.43Å | 1.44Å | |
| O19 | C20 | sing | 1.43Å | 1.43Å | |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C21 | N23 | sing | 1.35Å | 1.34Å | |
| C21 | O22 | doub | 1.21Å | 1.21Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C6 | H15 | sing | 1.08Å | 1.08Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| N23 | H20 | sing | 0.97Å | 1.00Å | |
| N23 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C7 | C9 | 123.3° | 127.3° |
| O10 | C7 | C5 | 125.1° | 127.3° |
| C9 | C7 | C5 | 111.6° | 105.4° |
| C7 | C9 | N8 | 97.8° | 105.7° |
| C7 | C9 | C8 | 103.8° | 110.2° |
| C7 | C9 | H19 | 114.9° | 110.2° |
| C7 | C5 | C6 | 132.6° | 131.2° |
| C7 | C5 | C4 | 106.6° | 108.8° |
| N8 | C9 | C8 | 110.3° | 109.7° |
| C9 | N8 | C11 | 117.1° | 125.4° |
| C9 | N8 | C4 | 121.2° | 109.3° |
| N8 | C9 | H19 | 114.7° | 110.7° |
| C9 | C8 | C10 | 114.7° | 109.5° |
| C9 | C8 | H17 | 108.2° | 109.5° |
| C9 | C8 | H18 | 108.1° | 109.4° |
| C8 | C9 | H19 | 113.8° | 110.2° |
| O13 | C11 | N8 | 116.6° | 120.0° |
| O13 | C11 | C12 | 119.5° | 120.0° |
| C6 | C5 | C4 | 120.8° | 119.9° |
| C5 | C6 | C1 | 116.8° | 119.9° |
| C5 | C6 | H15 | 121.6° | 120.0° |
| C5 | C4 | N8 | 102.6° | 110.8° |
| C5 | C4 | C3 | 119.4° | 119.1° |
| C6 | C1 | C2 | 123.4° | 120.2° |
| C6 | C1 | H1 | 118.3° | 119.9° |
| C1 | C6 | H15 | 121.6° | 120.1° |
| C11 | N8 | C4 | 121.7° | 125.4° |
| N8 | C11 | C12 | 123.9° | 120.0° |
| N8 | C4 | C3 | 137.9° | 130.1° |
| C11 | C12 | H2 | 109.5° | 109.5° |
| C11 | C12 | H3 | 109.5° | 109.5° |
| C11 | C12 | H4 | 109.5° | 109.5° |
| C8 | C10 | C13 | 116.7° | 119.9° |
| C8 | C10 | C17 | 121.4° | 119.9° |
| C10 | C8 | H17 | 108.1° | 109.5° |
| C10 | C8 | H18 | 108.1° | 109.4° |
| C4 | C3 | C2 | 118.5° | 120.3° |
| C4 | C3 | H14 | 120.8° | 119.9° |
| C1 | C2 | C3 | 121.1° | 120.6° |
| C2 | C1 | H1 | 118.3° | 119.9° |
| C1 | C2 | H11 | 119.4° | 119.7° |
| C3 | C2 | H11 | 119.4° | 119.7° |
| C2 | C3 | H14 | 120.7° | 119.8° |
| C13 | C10 | C17 | 121.9° | 120.1° |
| C10 | C13 | C14 | 119.5° | 120.2° |
| C10 | C13 | H5 | 120.2° | 119.9° |
| C10 | C17 | C16 | 120.4° | 120.0° |
| C10 | C17 | H7 | 119.8° | 120.0° |
| C13 | C14 | C15 | 120.2° | 120.0° |
| C14 | C13 | H5 | 120.2° | 120.0° |
| C13 | C14 | H6 | 119.9° | 120.0° |
| C17 | C16 | C15 | 117.4° | 119.8° |
| C17 | C16 | O1 | 124.7° | 120.1° |
| C16 | C17 | H7 | 119.8° | 120.0° |
| C14 | C15 | C16 | 120.6° | 119.9° |
| C14 | C15 | O19 | 122.8° | 120.1° |
| C15 | C14 | H6 | 119.9° | 120.0° |
| C15 | C16 | O1 | 117.9° | 120.1° |
| C16 | C15 | O19 | 116.6° | 120.1° |
| C16 | O1 | C18 | 116.9° | 117.0° |
| C15 | O19 | C20 | 118.4° | 117.0° |
| O1 | C18 | H8 | 109.5° | 109.5° |
| O1 | C18 | H9 | 109.5° | 109.5° |
| O1 | C18 | H10 | 109.5° | 109.5° |
| O19 | C20 | C21 | 102.0° | 109.5° |
| O19 | C20 | H12 | 111.3° | 109.5° |
| O19 | C20 | H13 | 111.3° | 109.5° |
| C20 | C21 | N23 | 119.0° | 120.0° |
| C20 | C21 | O22 | 119.9° | 120.0° |
| C21 | C20 | H12 | 111.3° | 109.4° |
| C21 | C20 | H13 | 111.3° | 109.5° |
| N23 | C21 | O22 | 121.0° | 120.0° |
| C21 | N23 | H20 | 120.0° | 120.0° |
| C21 | N23 | H21 | 120.0° | 120.0° |
| H2 | C12 | H3 | 109.5° | 109.4° |
| H2 | C12 | H4 | 109.4° | 109.5° |
| H3 | C12 | H4 | 109.5° | 109.5° |
| H8 | C18 | H9 | 109.4° | 109.4° |
| H8 | C18 | H10 | 109.5° | 109.4° |
| H9 | C18 | H10 | 109.5° | 109.5° |
| H12 | C20 | H13 | 109.5° | 109.4° |
| H17 | C8 | H18 | 109.5° | 109.5° |
| H20 | N23 | H21 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C7 | C9 | C5 | 177.6° | 179.4° |
| O10 | C7 | C9 | N8 | 179.9° | 180.0° |
| O10 | C7 | C9 | C8 | 66.7° | 61.5° |
| O10 | C7 | C5 | C6 | 1.0° | 0.6° |
| O10 | C7 | C5 | C4 | 179.4° | 179.9° |
| O10 | C7 | C9 | H19 | 58.1° | 60.3° |
| C7 | C9 | N8 | C8 | 107.9° | 118.8° |
| C7 | C9 | N8 | H19 | 122.1° | 119.3° |
| C7 | C9 | C8 | H19 | 125.6° | 121.9° |
| C9 | C7 | C5 | C6 | 178.5° | 180.0° |
| C9 | C7 | C5 | C4 | 1.9° | 0.5° |
| C7 | C9 | N8 | C11 | 178.3° | 180.0° |
| C7 | C9 | N8 | C4 | 2.3° | 0.6° |
| C7 | C9 | C8 | C10 | 49.8° | 173.0° |
| C7 | C9 | C8 | H17 | 70.9° | 53.0° |
| C7 | C9 | C8 | H18 | 170.6° | 67.0° |
| C5 | C7 | C9 | N8 | 2.3° | 0.6° |
| C5 | C7 | C9 | C8 | 110.9° | 119.1° |
| C7 | C5 | C6 | C4 | 179.6° | 179.5° |
| C7 | C5 | C6 | C1 | 179.7° | 180.0° |
| C7 | C5 | C4 | N8 | 0.4° | 0.2° |
| C7 | C5 | C4 | C3 | 179.7° | 179.8° |
| C7 | C5 | C6 | H15 | 0.3° | 0.5° |
| C5 | C7 | C9 | H19 | 124.3° | 119.0° |
| N8 | C9 | C8 | H19 | 130.5° | 122.2° |
| C9 | N8 | C11 | O13 | 45.1° | 6.4° |
| C9 | N8 | C4 | C5 | 1.3° | 0.3° |
| C9 | N8 | C11 | C4 | 179.3° | 179.4° |
| C9 | N8 | C11 | C12 | 133.5° | 173.6° |
| N8 | C9 | C8 | C10 | 54.1° | 71.0° |
| C9 | N8 | C4 | C3 | 178.6° | 179.8° |
| N8 | C9 | C8 | H17 | 174.8° | 168.9° |
| N8 | C9 | C8 | H18 | 66.7° | 48.9° |
| C8 | C9 | N8 | C11 | 73.8° | 61.2° |
| C8 | C9 | N8 | C4 | 105.6° | 119.3° |
| C9 | C8 | C10 | H17 | 120.8° | 120.1° |
| C9 | C8 | C10 | H18 | 120.8° | 120.0° |
| C9 | C8 | C10 | C13 | 103.9° | 108.7° |
| C9 | C8 | C10 | C17 | 77.6° | 71.6° |
| C9 | C8 | H17 | H18 | 117.6° | 120.0° |
| O13 | C11 | N8 | C12 | 178.6° | 180.0° |
| O13 | C11 | N8 | C4 | 135.6° | 172.9° |
| O13 | C11 | C12 | H2 | 0.0° | 125.1° |
| O13 | C11 | C12 | H3 | 120.0° | 5.1° |
| O13 | C11 | C12 | H4 | 120.0° | 115.0° |
| C5 | C6 | C1 | H15 | 180.0° | 179.4° |
| C6 | C5 | C4 | N8 | 179.9° | 179.7° |
| C6 | C5 | C4 | C3 | 0.0° | 0.2° |
| C5 | C6 | C1 | C2 | 0.9° | 0.6° |
| C5 | C6 | C1 | H1 | 179.1° | 179.7° |
| C4 | C5 | C6 | C1 | 0.2° | 0.6° |
| C5 | C4 | N8 | C11 | 179.4° | 179.7° |
| C5 | C4 | N8 | C3 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.5° | 0.1° |
| C5 | C4 | C3 | H14 | 179.4° | 180.0° |
| C4 | C5 | C6 | H15 | 179.8° | 180.0° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 1.5° | 0.3° |
| C6 | C1 | C2 | H11 | 178.5° | 179.7° |
| C11 | N8 | C4 | C3 | 0.7° | 0.3° |
| N8 | C11 | C12 | H2 | 178.6° | 55.0° |
| N8 | C11 | C12 | H3 | 61.4° | 174.9° |
| N8 | C11 | C12 | H4 | 58.6° | 65.0° |
| C11 | N8 | C9 | H19 | 56.2° | 60.7° |
| C4 | N8 | C11 | C12 | 45.8° | 7.0° |
| N8 | C4 | C3 | C2 | 179.6° | 180.0° |
| N8 | C4 | C3 | H14 | 0.4° | 0.1° |
| C4 | N8 | C9 | H19 | 124.5° | 118.8° |
| C11 | C12 | H2 | H3 | 120.0° | 120.0° |
| C11 | C12 | H2 | H4 | 120.0° | 120.0° |
| C11 | C12 | H3 | H4 | 120.0° | 120.0° |
| C8 | C10 | C13 | C17 | 178.5° | 179.7° |
| C8 | C10 | C13 | C14 | 180.0° | 179.7° |
| C8 | C10 | C17 | C16 | 178.8° | 179.7° |
| C8 | C10 | C13 | H5 | 0.0° | 0.3° |
| C8 | C10 | C17 | H7 | 1.2° | 0.3° |
| C10 | C8 | H17 | H18 | 117.6° | 120.0° |
| C10 | C8 | C9 | H19 | 175.4° | 51.2° |
| C4 | C3 | C2 | C1 | 1.2° | 0.0° |
| C4 | C3 | C2 | H14 | 180.0° | 179.9° |
| C4 | C3 | C2 | H11 | 178.8° | 180.0° |
| C1 | C2 | C3 | H11 | 180.0° | 180.0° |
| C1 | C2 | C3 | H14 | 178.7° | 180.0° |
| C2 | C1 | C6 | H15 | 179.1° | 180.0° |
| C3 | C2 | C1 | H1 | 178.5° | 180.0° |
| C10 | C13 | C14 | H5 | 180.0° | 179.9° |
| C13 | C10 | C17 | C16 | 0.3° | 0.0° |
| C10 | C13 | C14 | C15 | 1.4° | 0.0° |
| C10 | C13 | C14 | H6 | 178.6° | 179.9° |
| C13 | C10 | C17 | H7 | 179.7° | 180.0° |
| C13 | C10 | C8 | H17 | 16.9° | 131.2° |
| C13 | C10 | C8 | H18 | 135.4° | 11.2° |
| C17 | C10 | C13 | C14 | 1.5° | 0.0° |
| C10 | C17 | C16 | H7 | 180.0° | 180.0° |
| C10 | C17 | C16 | C15 | 0.8° | 0.0° |
| C10 | C17 | C16 | O1 | 178.9° | 180.0° |
| C17 | C10 | C13 | H5 | 178.5° | 180.0° |
| C17 | C10 | C8 | H17 | 161.7° | 48.5° |
| C17 | C10 | C8 | H18 | 43.2° | 168.5° |
| C13 | C14 | C15 | H6 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C13 | C14 | C15 | O19 | 179.3° | 180.0° |
| C17 | C16 | C15 | C14 | 0.9° | 0.0° |
| C17 | C16 | C15 | O1 | 178.2° | 180.0° |
| C17 | C16 | C15 | O19 | 179.6° | 180.0° |
| C17 | C16 | O1 | C18 | 3.4° | 0.0° |
| C14 | C15 | C16 | O19 | 179.5° | 180.0° |
| C14 | C15 | C16 | O1 | 179.1° | 180.0° |
| C14 | C15 | O19 | C20 | 4.9° | 0.0° |
| C15 | C14 | C13 | H5 | 178.6° | 180.0° |
| C15 | C16 | O1 | C18 | 174.7° | 180.0° |
| C16 | C15 | O19 | C20 | 175.6° | 180.0° |
| C16 | C15 | C14 | H6 | 179.8° | 180.0° |
| C15 | C16 | C17 | H7 | 179.2° | 180.0° |
| O1 | C16 | C15 | O19 | 1.4° | 0.0° |
| O1 | C16 | C17 | H7 | 1.1° | 0.0° |
| C16 | O1 | C18 | H8 | 180.0° | 180.0° |
| C16 | O1 | C18 | H9 | 60.0° | 60.0° |
| C16 | O1 | C18 | H10 | 60.0° | 60.0° |
| C15 | O19 | C20 | C21 | 172.1° | 180.0° |
| O19 | C15 | C14 | H6 | 0.7° | 0.0° |
| C15 | O19 | C20 | H12 | 69.1° | 60.0° |
| C15 | O19 | C20 | H13 | 53.3° | 60.0° |
| O1 | C18 | H8 | H9 | 120.0° | 120.0° |
| O1 | C18 | H8 | H10 | 120.0° | 120.0° |
| O1 | C18 | H9 | H10 | 120.0° | 120.0° |
| O19 | C20 | C21 | H12 | 118.8° | 120.0° |
| O19 | C20 | C21 | H13 | 118.8° | 120.0° |
| O19 | C20 | C21 | N23 | 133.4° | 180.0° |
| O19 | C20 | C21 | O22 | 43.1° | 0.1° |
| O19 | C20 | H12 | H13 | 123.5° | 120.0° |
| C20 | C21 | N23 | O22 | 176.5° | 179.9° |
| C21 | C20 | H12 | H13 | 123.4° | 120.0° |
| C20 | C21 | N23 | H20 | 176.5° | 0.1° |
| C20 | C21 | N23 | H21 | 3.5° | 180.0° |
| N23 | C21 | C20 | H12 | 14.6° | 60.0° |
| N23 | C21 | C20 | H13 | 107.8° | 59.9° |
| C21 | N23 | H20 | H21 | 179.9° | 179.9° |
| O22 | C21 | C20 | H12 | 161.9° | 120.1° |
| O22 | C21 | C20 | H13 | 75.7° | 120.0° |
| O22 | C21 | N23 | H20 | 0.0° | 180.0° |
| O22 | C21 | N23 | H21 | 180.0° | 0.1° |
| H1 | C1 | C2 | H11 | 1.5° | 0.0° |
| H1 | C1 | C6 | H15 | 0.9° | 0.3° |
| H2 | C12 | H3 | H4 | 120.0° | 120.0° |
| H5 | C13 | C14 | H6 | 1.4° | 0.0° |
| H8 | C18 | H9 | H10 | 120.0° | 119.9° |
| H11 | C2 | C3 | H14 | 1.3° | 0.0° |
| H17 | C8 | C9 | H19 | 54.7° | 68.9° |
| H18 | C8 | C9 | H19 | 63.8° | 171.1° |
