3UW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O26 | C25 | doub | 1.21Å | 1.24Å | |
| C13 | C14 | sing | 1.55Å | 1.55Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C27 | N24 | sing | 1.46Å | 1.47Å | |
| C14 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | O10 | sing | 1.43Å | 1.42Å | |
| C9 | C8 | sing | 1.54Å | 1.54Å | |
| C25 | N24 | sing | 1.35Å | 1.36Å | |
| C25 | C7 | sing | 1.51Å | 1.55Å | |
| C12 | O11 | sing | 1.43Å | 1.43Å | |
| O11 | C8 | sing | 1.43Å | 1.43Å | |
| O10 | C2 | sing | 1.36Å | 1.38Å | |
| N24 | C23 | sing | 1.37Å | 1.36Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| C7 | C1 | sing | 1.50Å | 1.53Å | |
| C7 | N22 | sing | 1.47Å | 1.46Å | |
| C1 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C23 | N22 | doub | 1.30Å | 1.29Å | |
| C23 | N28 | sing | 1.37Å | 1.38Å | |
| C5 | C15 | sing | 1.48Å | 1.42Å | |
| C19 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| C18 | N17 | doub | 1.32Å | 1.35Å | Aromatic |
| C16 | N17 | sing | 1.32Å | 1.35Å | Aromatic |
| C16 | F21 | sing | 1.35Å | 1.35Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| N28 | H18 | sing | 0.97Å | 1.00Å | |
| N28 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O26 | C25 | N24 | 127.0° | 127.5° |
| O26 | C25 | C7 | 124.8° | 127.6° |
| C14 | C13 | C12 | 111.2° | 108.9° |
| C13 | C14 | C9 | 109.8° | 108.8° |
| C14 | C13 | H8 | 109.1° | 109.5° |
| C14 | C13 | H9 | 109.1° | 109.5° |
| C13 | C14 | H10 | 109.4° | 109.6° |
| C13 | C14 | H11 | 109.4° | 109.5° |
| C13 | C12 | O11 | 111.5° | 109.4° |
| C13 | C12 | H6 | 109.0° | 109.5° |
| C13 | C12 | H7 | 109.0° | 109.5° |
| C12 | C13 | H8 | 109.0° | 109.5° |
| C12 | C13 | H9 | 109.0° | 109.8° |
| C27 | N24 | C25 | 125.5° | 124.7° |
| C27 | N24 | C23 | 127.4° | 124.7° |
| N24 | C27 | H15 | 109.5° | 109.5° |
| N24 | C27 | H16 | 109.5° | 109.4° |
| N24 | C27 | H17 | 109.5° | 109.5° |
| C14 | C9 | O10 | 109.9° | 109.4° |
| C14 | C9 | C8 | 109.2° | 109.1° |
| C14 | C9 | H5 | 108.5° | 110.6° |
| C9 | C14 | H10 | 109.4° | 109.5° |
| C9 | C14 | H11 | 109.4° | 109.8° |
| O10 | C9 | C8 | 110.3° | 108.3° |
| C9 | O10 | C2 | 119.4° | 117.9° |
| O10 | C9 | H5 | 110.2° | 109.7° |
| C9 | C8 | O11 | 112.2° | 109.9° |
| C9 | C8 | C7 | 111.8° | 108.2° |
| C9 | C8 | H4 | 106.6° | 109.7° |
| C8 | C9 | H5 | 108.6° | 109.8° |
| N24 | C25 | C7 | 108.2° | 104.9° |
| C25 | N24 | C23 | 107.1° | 110.6° |
| C25 | C7 | C8 | 114.7° | 110.3° |
| C25 | C7 | C1 | 108.1° | 110.4° |
| C25 | C7 | N22 | 100.1° | 104.4° |
| C12 | O11 | C8 | 115.2° | 114.2° |
| O11 | C12 | H6 | 109.0° | 109.5° |
| O11 | C12 | H7 | 109.0° | 109.5° |
| O11 | C8 | C7 | 111.2° | 109.6° |
| O11 | C8 | H4 | 108.0° | 109.7° |
| O10 | C2 | C3 | 119.2° | 118.5° |
| O10 | C2 | C1 | 121.1° | 121.5° |
| N24 | C23 | N22 | 114.7° | 112.8° |
| N24 | C23 | N28 | 120.0° | 123.6° |
| C8 | C7 | C1 | 111.4° | 110.7° |
| C8 | C7 | N22 | 107.2° | 110.4° |
| C7 | C8 | H4 | 106.7° | 109.7° |
| C3 | C2 | C1 | 119.7° | 120.0° |
| C2 | C3 | C4 | 121.0° | 120.3° |
| C2 | C3 | H1 | 119.5° | 119.9° |
| C2 | C1 | C7 | 120.8° | 121.2° |
| C2 | C1 | C6 | 119.3° | 119.8° |
| C3 | C4 | C5 | 119.6° | 119.8° |
| C4 | C3 | H1 | 119.5° | 119.8° |
| C3 | C4 | H2 | 120.2° | 120.1° |
| C1 | C7 | N22 | 115.0° | 110.5° |
| C7 | C1 | C6 | 119.8° | 119.0° |
| C7 | N22 | C23 | 109.9° | 107.3° |
| C1 | C6 | C5 | 121.2° | 120.3° |
| C1 | C6 | H3 | 119.4° | 119.9° |
| C19 | C20 | C15 | 118.3° | 118.3° |
| C20 | C19 | C18 | 119.3° | 119.3° |
| C20 | C19 | H13 | 120.3° | 120.3° |
| C19 | C20 | H14 | 120.9° | 120.8° |
| C20 | C15 | C5 | 118.1° | 120.6° |
| C20 | C15 | C16 | 117.9° | 118.9° |
| C15 | C20 | H14 | 120.9° | 120.8° |
| C4 | C5 | C6 | 119.3° | 119.7° |
| C4 | C5 | C15 | 121.5° | 120.1° |
| C5 | C4 | H2 | 120.2° | 120.1° |
| C6 | C5 | C15 | 119.2° | 120.2° |
| C5 | C6 | H3 | 119.4° | 119.8° |
| N22 | C23 | N28 | 125.3° | 123.6° |
| C23 | N28 | H18 | 120.0° | 120.0° |
| C23 | N28 | H19 | 120.0° | 120.1° |
| C5 | C15 | C16 | 123.9° | 120.5° |
| C19 | C18 | N17 | 122.2° | 121.1° |
| C19 | C18 | H12 | 118.9° | 119.4° |
| C18 | C19 | H13 | 120.4° | 120.4° |
| C15 | C16 | N17 | 123.5° | 120.5° |
| C15 | C16 | F21 | 120.6° | 119.8° |
| C18 | N17 | C16 | 118.8° | 121.8° |
| N17 | C18 | H12 | 118.9° | 119.5° |
| N17 | C16 | F21 | 115.9° | 119.7° |
| H6 | C12 | H7 | 109.5° | 109.5° |
| H8 | C13 | H9 | 109.4° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.6° |
| H15 | C27 | H16 | 109.5° | 109.5° |
| H15 | C27 | H17 | 109.4° | 109.5° |
| H16 | C27 | H17 | 109.5° | 109.4° |
| H18 | N28 | H19 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O26 | C25 | N24 | C27 | 0.4° | 0.1° |
| O26 | C25 | N24 | C7 | 179.7° | 180.0° |
| O26 | C25 | N24 | C23 | 179.9° | 179.9° |
| O26 | C25 | C7 | C8 | 66.1° | 61.4° |
| O26 | C25 | C7 | C1 | 59.0° | 61.2° |
| O26 | C25 | C7 | N22 | 179.6° | 179.9° |
| C14 | C13 | C12 | H8 | 120.3° | 119.7° |
| C14 | C13 | C12 | H9 | 120.3° | 120.0° |
| C13 | C14 | C9 | H10 | 120.1° | 119.8° |
| C13 | C14 | C9 | H11 | 120.0° | 119.9° |
| C13 | C14 | C9 | O10 | 175.2° | 174.9° |
| C13 | C14 | C9 | C8 | 54.0° | 56.7° |
| C14 | C13 | C12 | O11 | 52.3° | 58.0° |
| C13 | C14 | C9 | H5 | 64.2° | 64.2° |
| C14 | C13 | C12 | H6 | 172.6° | 62.0° |
| C14 | C13 | C12 | H7 | 68.0° | 177.9° |
| C14 | C13 | H8 | H9 | 119.2° | 120.1° |
| C13 | C14 | H10 | H11 | 119.8° | 120.2° |
| C12 | C13 | C14 | C9 | 53.1° | 57.3° |
| C13 | C12 | O11 | H6 | 120.3° | 120.0° |
| C13 | C12 | O11 | H7 | 120.3° | 119.9° |
| C13 | C12 | O11 | C8 | 55.1° | 61.3° |
| C13 | C12 | H6 | H7 | 119.1° | 120.0° |
| C12 | C13 | H8 | H9 | 119.2° | 120.5° |
| C12 | C13 | C14 | H10 | 67.0° | 177.0° |
| C12 | C13 | C14 | H11 | 173.1° | 62.7° |
| C27 | N24 | C25 | C23 | 179.7° | 180.0° |
| C27 | N24 | C25 | C7 | 179.9° | 180.0° |
| C27 | N24 | C23 | N22 | 179.8° | 180.0° |
| C27 | N24 | C23 | N28 | 1.0° | 0.0° |
| N24 | C27 | H15 | H16 | 120.0° | 120.0° |
| N24 | C27 | H15 | H17 | 120.0° | 120.0° |
| N24 | C27 | H16 | H17 | 120.0° | 119.9° |
| C14 | C9 | O10 | C8 | 120.5° | 118.7° |
| C14 | C9 | O10 | H5 | 119.6° | 121.4° |
| C14 | C9 | C8 | H5 | 118.2° | 121.3° |
| C14 | C9 | C8 | O11 | 55.8° | 57.3° |
| C14 | C9 | O10 | C2 | 167.0° | 169.1° |
| C14 | C9 | C8 | C7 | 178.4° | 176.9° |
| C14 | C9 | C8 | H4 | 62.2° | 63.4° |
| C9 | C14 | C13 | H8 | 67.2° | 177.0° |
| C9 | C14 | C13 | H9 | 173.3° | 62.9° |
| C9 | C14 | H10 | H11 | 119.8° | 120.5° |
| O10 | C9 | C8 | H5 | 120.9° | 119.8° |
| O10 | C9 | C8 | O11 | 176.8° | 176.2° |
| O10 | C9 | C8 | C7 | 57.5° | 64.1° |
| C9 | O10 | C2 | C3 | 161.6° | 161.5° |
| C9 | O10 | C2 | C1 | 19.2° | 18.8° |
| O10 | C9 | C8 | H4 | 58.8° | 55.5° |
| O10 | C9 | C14 | H10 | 55.1° | 65.3° |
| O10 | C9 | C14 | H11 | 64.8° | 55.0° |
| C9 | C8 | C7 | C25 | 82.3° | 75.5° |
| C9 | C8 | O11 | C12 | 57.6° | 60.9° |
| C9 | C8 | O11 | C7 | 126.0° | 118.8° |
| C9 | C8 | O11 | H4 | 117.2° | 120.7° |
| C8 | C9 | O10 | C2 | 46.5° | 50.4° |
| C9 | C8 | C7 | H4 | 116.2° | 119.7° |
| C9 | C8 | C7 | C1 | 41.0° | 47.0° |
| C9 | C8 | C7 | N22 | 167.6° | 169.6° |
| C8 | C9 | C14 | H10 | 66.1° | 176.4° |
| C8 | C9 | C14 | H11 | 174.0° | 63.2° |
| N24 | C25 | C7 | C8 | 114.2° | 118.6° |
| N24 | C25 | C7 | C1 | 120.7° | 118.7° |
| N24 | C25 | C7 | N22 | 0.1° | 0.0° |
| C25 | N24 | C23 | N22 | 0.4° | 0.0° |
| C25 | N24 | C23 | N28 | 178.8° | 180.0° |
| C25 | N24 | C27 | H15 | 180.0° | 180.0° |
| C25 | N24 | C27 | H16 | 60.0° | 60.0° |
| C25 | N24 | C27 | H17 | 60.0° | 60.0° |
| C25 | C7 | C8 | O11 | 44.0° | 44.4° |
| C7 | C25 | N24 | C23 | 0.2° | 0.0° |
| C25 | C7 | C8 | C1 | 123.3° | 122.4° |
| C25 | C7 | C8 | N22 | 110.1° | 114.9° |
| C25 | C7 | C1 | C2 | 112.6° | 105.5° |
| C25 | C7 | C1 | N22 | 110.8° | 115.0° |
| C25 | C7 | C1 | C6 | 65.5° | 74.1° |
| C25 | C7 | N22 | C23 | 0.4° | 0.0° |
| C25 | C7 | C8 | H4 | 161.5° | 164.9° |
| C12 | O11 | C8 | C7 | 176.4° | 179.7° |
| C12 | O11 | C8 | H4 | 59.6° | 59.9° |
| O11 | C12 | H6 | H7 | 119.1° | 120.1° |
| O11 | C12 | C13 | H8 | 68.0° | 177.7° |
| O11 | C12 | C13 | H9 | 172.6° | 62.0° |
| O11 | C8 | C7 | H4 | 117.6° | 120.5° |
| O11 | C8 | C7 | C1 | 167.3° | 166.8° |
| O11 | C8 | C7 | N22 | 66.1° | 70.5° |
| O11 | C8 | C9 | H5 | 62.4° | 64.0° |
| C8 | O11 | C12 | H6 | 175.4° | 58.7° |
| C8 | O11 | C12 | H7 | 65.2° | 178.8° |
| O10 | C2 | C3 | C1 | 179.3° | 179.8° |
| O10 | C2 | C3 | C4 | 179.8° | 179.7° |
| O10 | C2 | C1 | C7 | 1.9° | 0.8° |
| O10 | C2 | C1 | C6 | 180.0° | 179.5° |
| O10 | C2 | C3 | H1 | 0.2° | 0.4° |
| C2 | O10 | C9 | H5 | 73.4° | 69.4° |
| N24 | C23 | N22 | C7 | 0.5° | 0.0° |
| N24 | C23 | N22 | N28 | 179.1° | 180.0° |
| C23 | N24 | C27 | H15 | 0.3° | 0.0° |
| C23 | N24 | C27 | H16 | 120.3° | 120.0° |
| C23 | N24 | C27 | H17 | 119.7° | 120.0° |
| N24 | C23 | N28 | H18 | 179.1° | 180.0° |
| N24 | C23 | N28 | H19 | 0.9° | 0.0° |
| C8 | C7 | C1 | C2 | 14.3° | 16.9° |
| C8 | C7 | C1 | N22 | 122.2° | 122.6° |
| C8 | C7 | C1 | C6 | 167.5° | 163.5° |
| C8 | C7 | N22 | C23 | 119.6° | 118.6° |
| C7 | C8 | C9 | H5 | 63.4° | 55.6° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | C7 | 178.8° | 179.4° |
| C3 | C2 | C1 | C6 | 0.7° | 0.2° |
| C2 | C3 | C4 | C5 | 0.6° | 0.0° |
| C2 | C3 | C4 | H2 | 179.4° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.1° |
| C2 | C1 | C7 | C6 | 178.1° | 179.7° |
| C2 | C1 | C7 | N22 | 136.6° | 139.5° |
| C2 | C1 | C6 | C5 | 1.1° | 0.2° |
| C1 | C2 | C3 | H1 | 179.5° | 179.9° |
| C2 | C1 | C6 | H3 | 179.0° | 179.8° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.9° | 0.1° |
| C3 | C4 | C5 | C15 | 178.1° | 179.9° |
| C7 | C1 | C6 | C5 | 179.2° | 179.5° |
| C1 | C7 | N22 | C23 | 115.9° | 118.7° |
| C7 | C1 | C6 | H3 | 0.8° | 0.5° |
| C1 | C7 | C8 | H4 | 75.2° | 72.7° |
| N22 | C7 | C1 | C6 | 45.3° | 40.8° |
| C7 | N22 | C23 | N28 | 178.6° | 180.0° |
| N22 | C7 | C8 | H4 | 51.4° | 50.0° |
| C1 | C6 | C5 | C4 | 1.2° | 0.0° |
| C1 | C6 | C5 | H3 | 180.0° | 180.0° |
| C1 | C6 | C5 | C15 | 178.4° | 180.0° |
| C19 | C20 | C15 | H14 | 180.0° | 179.4° |
| C19 | C20 | C15 | C5 | 178.9° | 179.7° |
| C20 | C19 | C18 | H13 | 180.0° | 179.6° |
| C19 | C20 | C15 | C16 | 1.7° | 0.6° |
| C20 | C19 | C18 | N17 | 0.4° | 0.4° |
| C20 | C19 | C18 | H12 | 179.5° | 179.7° |
| C20 | C15 | C5 | C4 | 51.6° | 50.3° |
| C20 | C15 | C5 | C6 | 125.6° | 129.7° |
| C20 | C15 | C5 | C16 | 177.0° | 179.6° |
| C15 | C20 | C19 | C18 | 1.4° | 0.7° |
| C20 | C15 | C16 | N17 | 1.2° | 0.3° |
| C20 | C15 | C16 | F21 | 179.4° | 179.8° |
| C15 | C20 | C19 | H13 | 178.6° | 179.7° |
| C4 | C5 | C6 | C15 | 177.2° | 180.0° |
| C4 | C5 | C15 | C16 | 131.4° | 130.1° |
| C5 | C4 | C3 | H1 | 179.4° | 180.0° |
| C4 | C5 | C6 | H3 | 178.9° | 180.0° |
| C6 | C5 | C15 | C16 | 51.4° | 50.0° |
| C6 | C5 | C4 | H2 | 179.1° | 180.0° |
| N22 | C23 | N28 | H18 | 0.0° | 0.0° |
| N22 | C23 | N28 | H19 | 180.0° | 180.0° |
| C23 | N28 | H18 | H19 | 180.0° | 179.9° |
| C5 | C15 | C16 | N17 | 178.2° | 179.9° |
| C5 | C15 | C16 | F21 | 2.4° | 0.1° |
| C15 | C5 | C4 | H2 | 1.9° | 0.1° |
| C15 | C5 | C6 | H3 | 1.6° | 0.0° |
| C5 | C15 | C20 | H14 | 1.1° | 0.3° |
| C19 | C18 | N17 | H12 | 180.0° | 179.9° |
| C19 | C18 | N17 | C16 | 0.2° | 0.1° |
| C18 | C19 | C20 | H14 | 178.6° | 179.9° |
| C15 | C16 | N17 | C18 | 0.2° | 0.0° |
| C15 | C16 | N17 | F21 | 179.4° | 179.9° |
| C16 | C15 | C20 | H14 | 178.3° | 180.0° |
| C18 | N17 | C16 | F21 | 179.6° | 179.9° |
| N17 | C18 | C19 | H13 | 179.6° | 180.0° |
| C16 | N17 | C18 | H12 | 179.9° | 179.9° |
| H1 | C3 | C4 | H2 | 0.6° | 0.0° |
| H4 | C8 | C9 | H5 | 179.6° | 175.3° |
| H5 | C9 | C14 | H10 | 175.7° | 55.6° |
| H5 | C9 | C14 | H11 | 55.8° | 176.0° |
| H6 | C12 | C13 | H8 | 52.3° | 57.7° |
| H6 | C12 | C13 | H9 | 67.1° | 178.0° |
| H7 | C12 | C13 | H8 | 171.8° | 62.4° |
| H7 | C12 | C13 | H9 | 52.3° | 58.0° |
| H8 | C13 | C14 | H10 | 172.8° | 63.3° |
| H8 | C13 | C14 | H11 | 52.9° | 57.0° |
| H9 | C13 | C14 | H10 | 53.3° | 56.8° |
| H9 | C13 | C14 | H11 | 66.6° | 177.1° |
| H12 | C18 | C19 | H13 | 0.5° | 0.1° |
| H13 | C19 | C20 | H14 | 1.4° | 0.3° |
| H15 | C27 | H16 | H17 | 120.0° | 120.0° |
