3UX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | C19 | doub | 1.21Å | 1.23Å | |
| C14 | C13 | sing | 1.53Å | 1.55Å | |
| C14 | O15 | sing | 1.45Å | 1.44Å | |
| C13 | C12 | sing | 1.53Å | 1.55Å | |
| C12 | C9 | sing | 1.53Å | 1.55Å | |
| O15 | C10 | sing | 1.43Å | 1.42Å | |
| C19 | N18 | sing | 1.35Å | 1.35Å | |
| C19 | C11 | sing | 1.51Å | 1.53Å | |
| C10 | C9 | sing | 1.54Å | 1.55Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C23 | N18 | sing | 1.46Å | 1.46Å | |
| O8 | C9 | sing | 1.43Å | 1.43Å | |
| O8 | C4 | sing | 1.36Å | 1.39Å | |
| N18 | C17 | sing | 1.37Å | 1.36Å | |
| C9 | C22 | sing | 1.53Å | 1.56Å | |
| C11 | C5 | sing | 1.50Å | 1.53Å | |
| C11 | N16 | sing | 1.47Å | 1.46Å | |
| C4 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.42Å | Aromatic |
| C24 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.42Å | Aromatic |
| C17 | N16 | doub | 1.30Å | 1.29Å | |
| C17 | N21 | sing | 1.37Å | 1.38Å | |
| C1 | C7 | sing | 1.48Å | 1.42Å | |
| C25 | C26 | sing | 1.38Å | 1.42Å | Aromatic |
| C7 | C28 | doub | 1.40Å | 1.42Å | Aromatic |
| C26 | N27 | doub | 1.32Å | 1.35Å | Aromatic |
| C28 | N27 | sing | 1.32Å | 1.35Å | Aromatic |
| C28 | F29 | sing | 1.35Å | 1.35Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| N21 | H11 | sing | 0.97Å | 1.00Å | |
| N21 | H12 | sing | 0.97Å | 1.00Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å | |
| C26 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | C19 | N18 | 128.2° | 127.6° |
| O20 | C19 | C11 | 123.2° | 127.5° |
| C13 | C14 | O15 | 110.3° | 109.2° |
| C14 | C13 | C12 | 113.6° | 109.2° |
| C14 | C13 | H7 | 108.4° | 109.6° |
| C14 | C13 | H8 | 108.4° | 109.6° |
| C13 | C14 | H9 | 109.3° | 109.5° |
| C13 | C14 | H10 | 109.3° | 109.5° |
| C14 | O15 | C10 | 113.5° | 113.8° |
| O15 | C14 | H9 | 109.3° | 110.0° |
| O15 | C14 | H10 | 109.3° | 109.2° |
| C13 | C12 | C9 | 112.0° | 109.1° |
| C13 | C12 | H5 | 108.9° | 109.5° |
| C13 | C12 | H6 | 108.8° | 109.6° |
| C12 | C13 | H7 | 108.4° | 109.5° |
| C12 | C13 | H8 | 108.5° | 109.5° |
| C12 | C9 | C10 | 109.5° | 109.9° |
| C12 | C9 | O8 | 108.7° | 109.4° |
| C12 | C9 | C22 | 109.5° | 109.8° |
| C9 | C12 | H5 | 108.8° | 109.6° |
| C9 | C12 | H6 | 108.8° | 109.5° |
| O15 | C10 | C9 | 113.7° | 109.3° |
| O15 | C10 | C11 | 110.9° | 109.6° |
| O15 | C10 | H4 | 106.7° | 110.3° |
| N18 | C19 | C11 | 108.7° | 104.9° |
| C19 | N18 | C23 | 124.6° | 124.7° |
| C19 | N18 | C17 | 107.1° | 110.7° |
| C19 | C11 | C10 | 108.6° | 110.3° |
| C19 | C11 | C5 | 109.9° | 110.2° |
| C19 | C11 | N16 | 100.4° | 104.3° |
| C9 | C10 | C11 | 114.0° | 108.0° |
| C10 | C9 | O8 | 106.1° | 108.3° |
| C10 | C9 | C22 | 113.0° | 109.8° |
| C9 | C10 | H4 | 105.3° | 109.7° |
| C10 | C11 | C5 | 110.2° | 110.6° |
| C10 | C11 | N16 | 113.8° | 110.5° |
| C11 | C10 | H4 | 105.5° | 109.9° |
| C23 | N18 | C17 | 128.3° | 124.7° |
| N18 | C23 | H16 | 109.5° | 109.5° |
| N18 | C23 | H17 | 109.5° | 109.5° |
| N18 | C23 | H18 | 109.5° | 109.5° |
| C9 | O8 | C4 | 120.2° | 118.0° |
| O8 | C9 | C22 | 109.9° | 109.7° |
| O8 | C4 | C5 | 121.7° | 121.6° |
| O8 | C4 | C3 | 119.8° | 118.5° |
| N18 | C17 | N16 | 114.7° | 112.7° |
| N18 | C17 | N21 | 118.7° | 123.6° |
| C9 | C22 | H13 | 109.5° | 109.5° |
| C9 | C22 | H14 | 109.5° | 109.5° |
| C9 | C22 | H15 | 109.4° | 109.5° |
| C5 | C11 | N16 | 113.4° | 110.8° |
| C11 | C5 | C4 | 120.1° | 121.1° |
| C11 | C5 | C6 | 119.4° | 119.0° |
| C11 | N16 | C17 | 109.2° | 107.4° |
| C5 | C4 | C3 | 118.5° | 119.9° |
| C4 | C5 | C6 | 120.5° | 119.9° |
| C4 | C3 | C2 | 121.1° | 120.3° |
| C4 | C3 | H2 | 119.4° | 119.8° |
| C5 | C6 | C1 | 121.0° | 120.2° |
| C5 | C6 | H3 | 119.5° | 119.9° |
| C3 | C2 | C1 | 120.3° | 119.8° |
| C3 | C2 | H1 | 119.8° | 120.1° |
| C2 | C3 | H2 | 119.4° | 119.8° |
| C25 | C24 | C7 | 118.2° | 118.3° |
| C24 | C25 | C26 | 119.4° | 119.4° |
| C25 | C24 | H19 | 120.9° | 120.8° |
| C24 | C25 | H20 | 120.3° | 120.3° |
| C24 | C7 | C1 | 118.9° | 120.5° |
| C24 | C7 | C28 | 117.9° | 119.0° |
| C7 | C24 | H19 | 120.9° | 120.8° |
| C6 | C1 | C2 | 118.6° | 119.8° |
| C6 | C1 | C7 | 119.0° | 120.1° |
| C1 | C6 | H3 | 119.5° | 119.8° |
| C2 | C1 | C7 | 122.3° | 120.1° |
| C1 | C2 | H1 | 119.8° | 120.1° |
| N16 | C17 | N21 | 126.6° | 123.7° |
| C17 | N21 | H11 | 120.0° | 120.0° |
| C17 | N21 | H12 | 120.0° | 120.0° |
| C1 | C7 | C28 | 123.1° | 120.5° |
| C25 | C26 | N27 | 122.2° | 121.1° |
| C26 | C25 | H20 | 120.3° | 120.3° |
| C25 | C26 | H21 | 118.9° | 119.5° |
| C7 | C28 | N27 | 123.5° | 120.5° |
| C7 | C28 | F29 | 120.2° | 119.7° |
| C26 | N27 | C28 | 118.8° | 121.8° |
| N27 | C26 | H21 | 119.0° | 119.5° |
| N27 | C28 | F29 | 116.3° | 119.8° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.4° | 109.5° |
| H9 | C14 | H10 | 109.4° | 109.5° |
| H11 | N21 | H12 | 120.0° | 120.0° |
| H13 | C22 | H14 | 109.4° | 109.4° |
| H13 | C22 | H15 | 109.5° | 109.5° |
| H14 | C22 | H15 | 109.5° | 109.4° |
| H16 | C23 | H17 | 109.4° | 109.5° |
| H16 | C23 | H18 | 109.5° | 109.4° |
| H17 | C23 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | C19 | N18 | C11 | 179.4° | 180.0° |
| O20 | C19 | C11 | C10 | 59.8° | 61.3° |
| O20 | C19 | N18 | C23 | 1.0° | 0.0° |
| O20 | C19 | N18 | C17 | 180.0° | 180.0° |
| O20 | C19 | C11 | C5 | 60.8° | 61.0° |
| O20 | C19 | C11 | N16 | 179.5° | 180.0° |
| C13 | C14 | O15 | H9 | 120.1° | 120.1° |
| C13 | C14 | O15 | H10 | 120.1° | 119.7° |
| C14 | C13 | C12 | H7 | 120.6° | 120.0° |
| C14 | C13 | C12 | H8 | 120.6° | 120.0° |
| C14 | C13 | C12 | C9 | 45.9° | 57.1° |
| C13 | C14 | O15 | C10 | 58.0° | 61.6° |
| C14 | C13 | C12 | H5 | 166.3° | 62.8° |
| C14 | C13 | C12 | H6 | 74.4° | 177.0° |
| C14 | C13 | H7 | H8 | 118.1° | 120.2° |
| C13 | C14 | H9 | H10 | 119.6° | 120.1° |
| O15 | C14 | C13 | C12 | 50.3° | 58.1° |
| C14 | O15 | C10 | C9 | 61.8° | 60.7° |
| C14 | O15 | C10 | C11 | 168.2° | 178.8° |
| C14 | O15 | C10 | H4 | 53.8° | 60.0° |
| O15 | C14 | C13 | H7 | 70.3° | 178.0° |
| O15 | C14 | C13 | H8 | 170.9° | 61.8° |
| O15 | C14 | H9 | H10 | 119.6° | 120.0° |
| C13 | C12 | C9 | H5 | 120.4° | 119.9° |
| C13 | C12 | C9 | H6 | 120.4° | 120.0° |
| C13 | C12 | C9 | C10 | 45.7° | 56.6° |
| C13 | C12 | C9 | O8 | 161.2° | 175.3° |
| C13 | C12 | C9 | C22 | 78.7° | 64.2° |
| C13 | C12 | H5 | H6 | 118.8° | 120.2° |
| C12 | C13 | H7 | H8 | 118.1° | 120.1° |
| C12 | C13 | C14 | H9 | 69.8° | 62.4° |
| C12 | C13 | C14 | H10 | 170.4° | 177.6° |
| C12 | C9 | C10 | O15 | 53.9° | 57.2° |
| C12 | C9 | C10 | O8 | 117.2° | 119.4° |
| C12 | C9 | C10 | C22 | 122.4° | 120.8° |
| C12 | C9 | C10 | C11 | 177.7° | 176.3° |
| C12 | C9 | O8 | C22 | 119.9° | 120.5° |
| C12 | C9 | O8 | C4 | 165.4° | 169.8° |
| C12 | C9 | C10 | H4 | 62.6° | 63.9° |
| C9 | C12 | H5 | H6 | 118.8° | 120.2° |
| C9 | C12 | C13 | H7 | 74.7° | 177.1° |
| C9 | C12 | C13 | H8 | 166.5° | 62.8° |
| C12 | C9 | C22 | H13 | 180.0° | 179.7° |
| C12 | C9 | C22 | H14 | 60.0° | 59.8° |
| C12 | C9 | C22 | H15 | 60.0° | 60.2° |
| O15 | C10 | C11 | C19 | 66.9° | 71.2° |
| O15 | C10 | C9 | C11 | 128.4° | 119.2° |
| O15 | C10 | C9 | H4 | 116.5° | 121.1° |
| O15 | C10 | C11 | H4 | 115.2° | 121.4° |
| O15 | C10 | C9 | O8 | 171.0° | 176.6° |
| O15 | C10 | C9 | C22 | 68.5° | 63.7° |
| O15 | C10 | C11 | C5 | 172.7° | 166.7° |
| O15 | C10 | C11 | N16 | 43.9° | 43.7° |
| C10 | O15 | C14 | H9 | 62.2° | 58.6° |
| C10 | O15 | C14 | H10 | 178.1° | 178.7° |
| N18 | C19 | C11 | C10 | 119.6° | 118.7° |
| C19 | N18 | C23 | C17 | 178.8° | 180.0° |
| N18 | C19 | C11 | C5 | 119.7° | 119.0° |
| N18 | C19 | C11 | N16 | 0.0° | 0.0° |
| C19 | N18 | C17 | N16 | 1.0° | 0.0° |
| C19 | N18 | C17 | N21 | 179.4° | 180.0° |
| C19 | N18 | C23 | H16 | 180.0° | 180.0° |
| C19 | N18 | C23 | H17 | 60.0° | 60.0° |
| C19 | N18 | C23 | H18 | 60.0° | 60.0° |
| C19 | C11 | C10 | C9 | 163.3° | 169.8° |
| C19 | C11 | C10 | C5 | 120.4° | 122.1° |
| C19 | C11 | C10 | N16 | 110.8° | 114.8° |
| C11 | C19 | N18 | C23 | 179.5° | 179.9° |
| C11 | C19 | N18 | C17 | 0.6° | 0.0° |
| C19 | C11 | C5 | N16 | 111.4° | 114.9° |
| C19 | C11 | C5 | C4 | 130.9° | 140.0° |
| C19 | C11 | C5 | C6 | 47.1° | 40.5° |
| C19 | C11 | N16 | C17 | 0.6° | 0.0° |
| C19 | C11 | C10 | H4 | 48.3° | 50.2° |
| C9 | C10 | C11 | H4 | 115.0° | 119.6° |
| C10 | C9 | O8 | C22 | 122.4° | 119.8° |
| C10 | C9 | O8 | C4 | 47.7° | 50.1° |
| C9 | C10 | C11 | C5 | 42.9° | 47.7° |
| C9 | C10 | C11 | N16 | 85.9° | 75.3° |
| C10 | C9 | C12 | H5 | 166.1° | 63.3° |
| C10 | C9 | C12 | H6 | 74.7° | 176.5° |
| C10 | C9 | C22 | H13 | 57.7° | 58.9° |
| C10 | C9 | C22 | H14 | 62.3° | 61.1° |
| C10 | C9 | C22 | H15 | 177.7° | 178.9° |
| C11 | C10 | C9 | O8 | 60.6° | 64.3° |
| C11 | C10 | C9 | C22 | 59.9° | 55.5° |
| C10 | C11 | C5 | N16 | 129.0° | 122.8° |
| C10 | C11 | C5 | C4 | 11.3° | 17.8° |
| C10 | C11 | C5 | C6 | 166.7° | 162.7° |
| C10 | C11 | N16 | C17 | 116.3° | 118.6° |
| C23 | N18 | C17 | N16 | 179.9° | 180.0° |
| C23 | N18 | C17 | N21 | 0.5° | 0.0° |
| N18 | C23 | H16 | H17 | 120.0° | 120.0° |
| N18 | C23 | H16 | H18 | 120.0° | 120.0° |
| N18 | C23 | H17 | H18 | 120.0° | 120.1° |
| C9 | O8 | C4 | C5 | 18.7° | 18.5° |
| C9 | O8 | C4 | C3 | 161.2° | 162.0° |
| O8 | C9 | C10 | H4 | 54.5° | 55.5° |
| O8 | C9 | C12 | H5 | 78.4° | 55.4° |
| O8 | C9 | C12 | H6 | 40.8° | 64.7° |
| O8 | C9 | C22 | H13 | 60.6° | 60.0° |
| O8 | C9 | C22 | H14 | 179.4° | 180.0° |
| O8 | C9 | C22 | H15 | 59.4° | 60.0° |
| C4 | O8 | C9 | C22 | 74.8° | 69.7° |
| O8 | C4 | C5 | C11 | 2.0° | 1.3° |
| O8 | C4 | C5 | C3 | 179.9° | 179.4° |
| O8 | C4 | C5 | C6 | 179.9° | 179.2° |
| O8 | C4 | C3 | C2 | 179.4° | 179.1° |
| O8 | C4 | C3 | H2 | 0.6° | 0.8° |
| N18 | C17 | N16 | C11 | 1.0° | 0.0° |
| N18 | C17 | N16 | N21 | 179.5° | 180.0° |
| N18 | C17 | N21 | H11 | 179.5° | 180.0° |
| N18 | C17 | N21 | H12 | 0.5° | 0.0° |
| C17 | N18 | C23 | H16 | 1.2° | 0.0° |
| C17 | N18 | C23 | H17 | 118.7° | 120.0° |
| C17 | N18 | C23 | H18 | 121.3° | 119.9° |
| C22 | C9 | C10 | H4 | 175.0° | 175.3° |
| C22 | C9 | C12 | H5 | 41.7° | 175.9° |
| C22 | C9 | C12 | H6 | 160.9° | 55.7° |
| C9 | C22 | H13 | H14 | 120.0° | 120.0° |
| C9 | C22 | H13 | H15 | 120.0° | 120.1° |
| C9 | C22 | H14 | H15 | 120.0° | 120.0° |
| C11 | C5 | C4 | C6 | 178.0° | 179.5° |
| C11 | C5 | C4 | C3 | 178.1° | 179.3° |
| C11 | C5 | C6 | C1 | 179.1° | 179.7° |
| C5 | C11 | N16 | C17 | 116.5° | 118.6° |
| C11 | C5 | C6 | H3 | 0.9° | 0.8° |
| C5 | C11 | C10 | H4 | 72.1° | 71.9° |
| N16 | C11 | C5 | C4 | 117.7° | 105.0° |
| N16 | C11 | C5 | C6 | 64.3° | 74.5° |
| C11 | N16 | C17 | N21 | 179.4° | 180.0° |
| N16 | C11 | C10 | H4 | 159.1° | 165.1° |
| C5 | C4 | C3 | C2 | 0.5° | 0.3° |
| C4 | C5 | C6 | C1 | 1.1° | 0.2° |
| C5 | C4 | C3 | H2 | 179.5° | 179.8° |
| C4 | C5 | C6 | H3 | 178.9° | 179.7° |
| C3 | C4 | C5 | C6 | 0.2° | 0.2° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C4 | C3 | C2 | H1 | 179.8° | 180.0° |
| C5 | C6 | C1 | H3 | 180.0° | 179.5° |
| C5 | C6 | C1 | C2 | 1.4° | 0.5° |
| C5 | C6 | C1 | C7 | 178.4° | 179.8° |
| C3 | C2 | C1 | C6 | 0.7° | 0.4° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | C7 | 177.7° | 179.9° |
| C25 | C24 | C7 | H19 | 180.0° | 180.0° |
| C25 | C24 | C7 | C1 | 178.4° | 180.0° |
| C24 | C25 | C26 | H20 | 180.0° | 179.9° |
| C25 | C24 | C7 | C28 | 1.4° | 0.2° |
| C24 | C25 | C26 | N27 | 0.1° | 0.0° |
| C24 | C25 | C26 | H21 | 180.0° | 179.9° |
| C24 | C7 | C1 | C6 | 122.5° | 130.0° |
| C24 | C7 | C1 | C2 | 54.4° | 49.7° |
| C24 | C7 | C1 | C28 | 176.9° | 179.7° |
| C7 | C24 | C25 | C26 | 0.8° | 0.0° |
| C24 | C7 | C28 | N27 | 1.3° | 0.6° |
| C24 | C7 | C28 | F29 | 179.6° | 179.7° |
| C7 | C24 | C25 | H20 | 179.2° | 180.0° |
| C6 | C1 | C2 | C7 | 176.9° | 179.7° |
| C6 | C1 | C7 | C28 | 54.3° | 50.3° |
| C6 | C1 | C2 | H1 | 179.3° | 179.6° |
| C2 | C1 | C7 | C28 | 128.7° | 130.0° |
| C1 | C2 | C3 | H2 | 179.8° | 179.9° |
| C2 | C1 | C6 | H3 | 178.6° | 180.0° |
| N16 | C17 | N21 | H11 | 0.0° | 0.0° |
| N16 | C17 | N21 | H12 | 180.0° | 180.0° |
| C17 | N21 | H11 | H12 | 180.0° | 180.0° |
| C1 | C7 | C28 | N27 | 178.1° | 179.7° |
| C1 | C7 | C28 | F29 | 2.7° | 0.0° |
| C7 | C1 | C2 | H1 | 2.3° | 0.2° |
| C7 | C1 | C6 | H3 | 1.6° | 0.3° |
| C1 | C7 | C24 | H19 | 1.5° | 0.0° |
| C25 | C26 | N27 | H21 | 180.0° | 179.9° |
| C25 | C26 | N27 | C28 | 0.3° | 0.4° |
| C26 | C25 | C24 | H19 | 179.2° | 180.0° |
| C7 | C28 | N27 | C26 | 0.4° | 0.7° |
| C7 | C28 | N27 | F29 | 179.2° | 179.7° |
| C28 | C7 | C24 | H19 | 178.6° | 179.7° |
| C26 | N27 | C28 | F29 | 179.6° | 179.6° |
| N27 | C26 | C25 | H20 | 180.0° | 179.9° |
| C28 | N27 | C26 | H21 | 179.7° | 179.7° |
| H1 | C2 | C3 | H2 | 0.2° | 0.1° |
| H5 | C12 | C13 | H7 | 45.7° | 57.2° |
| H5 | C12 | C13 | H8 | 73.0° | 177.3° |
| H6 | C12 | C13 | H7 | 165.0° | 63.0° |
| H6 | C12 | C13 | H8 | 46.2° | 57.1° |
| H7 | C13 | C14 | H9 | 169.5° | 57.6° |
| H7 | C13 | C14 | H10 | 49.8° | 62.5° |
| H8 | C13 | C14 | H9 | 50.8° | 177.7° |
| H8 | C13 | C14 | H10 | 68.9° | 57.7° |
| H13 | C22 | H14 | H15 | 120.0° | 120.0° |
| H16 | C23 | H17 | H18 | 120.0° | 119.9° |
| H19 | C24 | C25 | H20 | 0.9° | 0.1° |
| H20 | C25 | C26 | H21 | 0.0° | 0.0° |
