9ZU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | C6 | sing | 1.34Å | 1.42Å | |
| O21 | C9 | doub | 1.22Å | 1.41Å | |
| C6 | C1 | sing | 1.50Å | 1.52Å | |
| C6 | C5 | doub | 1.37Å | 1.53Å | |
| C28 | C15 | sing | 1.51Å | 1.54Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C5 | C9 | sing | 1.47Å | 1.54Å | |
| C5 | C4 | sing | 1.47Å | 1.56Å | |
| C9 | C10 | sing | 1.48Å | 1.53Å | |
| C15 | C10 | doub | 1.39Å | 1.42Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.45Å | Aromatic |
| O20 | C16 | doub | 1.22Å | 1.40Å | |
| C10 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.54Å | |
| C4 | O8 | doub | 1.21Å | 1.41Å | |
| C2 | C3 | sing | 1.54Å | 1.53Å | |
| C24 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C16 | sing | 1.47Å | 1.45Å | |
| C14 | C13 | doub | 1.42Å | 1.37Å | Aromatic |
| C16 | N18 | sing | 1.35Å | 1.33Å | |
| C23 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | N18 | sing | 1.40Å | 1.46Å | |
| C22 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| N18 | C19 | sing | 1.36Å | 1.34Å | |
| C13 | C12 | sing | 1.40Å | 1.43Å | Aromatic |
| C13 | N17 | sing | 1.35Å | 1.37Å | |
| C26 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | N17 | doub | 1.30Å | 1.32Å | |
| C19 | C29 | sing | 1.51Å | 1.53Å | |
| F32 | C29 | sing | 1.40Å | 1.37Å | |
| C29 | F31 | sing | 1.40Å | 1.36Å | |
| C29 | F30 | sing | 1.40Å | 1.35Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C26 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| C28 | H18 | sing | 1.09Å | 1.10Å | |
| C28 | H19 | sing | 1.09Å | 1.10Å | |
| C28 | H20 | sing | 1.09Å | 1.10Å | |
| O7 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | C6 | C1 | 112.3° | 118.7° |
| O7 | C6 | C5 | 110.7° | 118.7° |
| C6 | O7 | H21 | 109.5° | 117.0° |
| O21 | C9 | C5 | 109.2° | 120.0° |
| O21 | C9 | C10 | 109.4° | 120.0° |
| C1 | C6 | C5 | 113.9° | 122.5° |
| C6 | C1 | C2 | 107.0° | 111.1° |
| C6 | C1 | H1 | 110.1° | 109.2° |
| C6 | C1 | H2 | 110.1° | 109.1° |
| C6 | C5 | C9 | 99.2° | 120.0° |
| C6 | C5 | C4 | 117.5° | 120.1° |
| C28 | C15 | C10 | 120.4° | 120.4° |
| C28 | C15 | C14 | 121.5° | 120.4° |
| C15 | C28 | H18 | 109.5° | 109.5° |
| C15 | C28 | H19 | 109.4° | 109.5° |
| C15 | C28 | H20 | 109.4° | 109.5° |
| C1 | C2 | C3 | 111.3° | 109.2° |
| C2 | C1 | H1 | 110.1° | 109.1° |
| C2 | C1 | H2 | 110.1° | 109.1° |
| C1 | C2 | H3 | 109.0° | 109.5° |
| C1 | C2 | H4 | 109.0° | 109.5° |
| C9 | C5 | C4 | 118.9° | 120.0° |
| C5 | C9 | C10 | 124.4° | 120.0° |
| C5 | C4 | C3 | 118.2° | 117.7° |
| C5 | C4 | O8 | 113.5° | 121.1° |
| C9 | C10 | C15 | 127.8° | 119.8° |
| C9 | C10 | C11 | 111.3° | 119.9° |
| C10 | C15 | C14 | 118.1° | 119.2° |
| C15 | C10 | C11 | 120.9° | 120.3° |
| C15 | C14 | C16 | 126.1° | 121.8° |
| C15 | C14 | C13 | 119.3° | 120.1° |
| O20 | C16 | C14 | 124.0° | 121.3° |
| O20 | C16 | N18 | 115.7° | 121.3° |
| C10 | C11 | C12 | 121.0° | 120.8° |
| C10 | C11 | H11 | 119.5° | 119.6° |
| C3 | C4 | O8 | 108.8° | 121.2° |
| C4 | C3 | C2 | 116.1° | 107.5° |
| C4 | C3 | H5 | 107.8° | 109.9° |
| C4 | C3 | H6 | 107.8° | 109.9° |
| C3 | C2 | H3 | 109.0° | 109.5° |
| C3 | C2 | H4 | 109.0° | 109.5° |
| C2 | C3 | H5 | 107.8° | 109.8° |
| C2 | C3 | H6 | 107.8° | 109.8° |
| C23 | C24 | C25 | 120.2° | 120.1° |
| C24 | C23 | C22 | 119.5° | 119.9° |
| C24 | C23 | H13 | 120.3° | 120.0° |
| C23 | C24 | H14 | 119.9° | 120.0° |
| C24 | C25 | C26 | 120.3° | 120.2° |
| C25 | C24 | H14 | 119.9° | 120.0° |
| C24 | C25 | H15 | 119.8° | 119.9° |
| C16 | C14 | C13 | 114.7° | 118.1° |
| C14 | C16 | N18 | 120.3° | 117.4° |
| C14 | C13 | C12 | 122.2° | 119.6° |
| C14 | C13 | N17 | 121.5° | 118.9° |
| C16 | N18 | C22 | 115.4° | 119.7° |
| C16 | N18 | C19 | 122.0° | 120.5° |
| C23 | C22 | N18 | 120.5° | 120.1° |
| C23 | C22 | C27 | 120.3° | 119.9° |
| C22 | C23 | H13 | 120.2° | 120.1° |
| C11 | C12 | C13 | 118.5° | 120.0° |
| C12 | C11 | H11 | 119.5° | 119.6° |
| C11 | C12 | H12 | 120.8° | 120.0° |
| C25 | C26 | C27 | 119.5° | 120.1° |
| C26 | C25 | H15 | 119.9° | 119.9° |
| C25 | C26 | H16 | 120.2° | 120.0° |
| N18 | C22 | C27 | 119.1° | 120.0° |
| C22 | N18 | C19 | 122.6° | 119.8° |
| C22 | C27 | C26 | 120.1° | 119.9° |
| C22 | C27 | H17 | 119.9° | 120.1° |
| N18 | C19 | N17 | 119.7° | 123.4° |
| N18 | C19 | C29 | 123.4° | 118.2° |
| C12 | C13 | N17 | 116.3° | 121.5° |
| C13 | C12 | H12 | 120.7° | 120.0° |
| C13 | N17 | C19 | 121.9° | 121.7° |
| C27 | C26 | H16 | 120.2° | 120.0° |
| C26 | C27 | H17 | 120.0° | 120.0° |
| N17 | C19 | C29 | 116.9° | 118.3° |
| C19 | C29 | F32 | 107.4° | 109.4° |
| C19 | C29 | F31 | 109.0° | 109.4° |
| C19 | C29 | F30 | 113.1° | 109.5° |
| F32 | C29 | F31 | 106.8° | 109.5° |
| F32 | C29 | F30 | 111.3° | 109.5° |
| F31 | C29 | F30 | 109.0° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.1° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.8° |
| H18 | C28 | H19 | 109.5° | 109.5° |
| H18 | C28 | H20 | 109.5° | 109.4° |
| H19 | C28 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C6 | C1 | C5 | 126.8° | 180.0° |
| O7 | C6 | C1 | C2 | 173.4° | 157.9° |
| O7 | C6 | C5 | C9 | 77.4° | 0.5° |
| O7 | C6 | C5 | C4 | 153.0° | 179.4° |
| O7 | C6 | C1 | H1 | 66.9° | 37.5° |
| O7 | C6 | C1 | H2 | 53.8° | 81.7° |
| O21 | C9 | C5 | C6 | 70.9° | 66.6° |
| O21 | C9 | C5 | C10 | 131.6° | 180.0° |
| O21 | C9 | C5 | C4 | 160.5° | 113.4° |
| O21 | C9 | C10 | C15 | 68.4° | 6.6° |
| O21 | C9 | C10 | C11 | 108.4° | 173.7° |
| C6 | C1 | C2 | H1 | 119.6° | 120.5° |
| C6 | C1 | C2 | H2 | 119.6° | 120.4° |
| C1 | C6 | C5 | C9 | 154.9° | 179.5° |
| C1 | C6 | C5 | C4 | 25.4° | 0.6° |
| C6 | C1 | C2 | C3 | 67.5° | 53.4° |
| C6 | C1 | H1 | H2 | 121.2° | 119.2° |
| C6 | C1 | C2 | H3 | 172.2° | 173.3° |
| C6 | C1 | C2 | H4 | 52.7° | 66.5° |
| C1 | C6 | O7 | H21 | 170.4° | 175.0° |
| C5 | C6 | C1 | C2 | 59.8° | 22.0° |
| C6 | C5 | C9 | C4 | 128.6° | 180.0° |
| C6 | C5 | C9 | C10 | 157.5° | 113.4° |
| C6 | C5 | C4 | C3 | 2.6° | 11.8° |
| C6 | C5 | C4 | O8 | 131.7° | 168.2° |
| C5 | C6 | C1 | H1 | 59.9° | 142.5° |
| C5 | C6 | C1 | H2 | 179.4° | 98.3° |
| C5 | C6 | O7 | H21 | 41.9° | 5.0° |
| C28 | C15 | C10 | C9 | 3.0° | 0.0° |
| C28 | C15 | C10 | C14 | 178.5° | 179.7° |
| C28 | C15 | C10 | C11 | 179.5° | 179.7° |
| C28 | C15 | C14 | C16 | 0.8° | 0.0° |
| C28 | C15 | C14 | C13 | 180.0° | 179.7° |
| C15 | C28 | H18 | H19 | 120.0° | 120.0° |
| C15 | C28 | H18 | H20 | 120.0° | 120.0° |
| C15 | C28 | H19 | H20 | 120.0° | 120.0° |
| C1 | C2 | C3 | C4 | 40.4° | 63.2° |
| C1 | C2 | C3 | H3 | 120.3° | 119.9° |
| C1 | C2 | C3 | H4 | 120.3° | 119.9° |
| C2 | C1 | H1 | H2 | 121.1° | 119.2° |
| C1 | C2 | H3 | H4 | 119.2° | 120.2° |
| C1 | C2 | C3 | H5 | 161.3° | 56.3° |
| C1 | C2 | C3 | H6 | 80.6° | 177.2° |
| C5 | C9 | C10 | C15 | 63.1° | 173.4° |
| C5 | C9 | C10 | C11 | 120.1° | 6.3° |
| C9 | C5 | C4 | C3 | 117.0° | 168.2° |
| C9 | C5 | C4 | O8 | 12.1° | 11.7° |
| C4 | C5 | C9 | C10 | 28.9° | 66.6° |
| C5 | C4 | C3 | O8 | 131.3° | 179.9° |
| C5 | C4 | C3 | C2 | 5.1° | 42.7° |
| C5 | C4 | C3 | H5 | 126.1° | 76.8° |
| C5 | C4 | C3 | H6 | 115.8° | 162.2° |
| C9 | C10 | C15 | C11 | 176.5° | 179.7° |
| C9 | C10 | C15 | C14 | 178.5° | 179.7° |
| C9 | C10 | C11 | C12 | 178.5° | 179.9° |
| C9 | C10 | C11 | H11 | 1.5° | 0.0° |
| C10 | C15 | C14 | C16 | 179.3° | 179.7° |
| C10 | C15 | C14 | C13 | 1.5° | 0.6° |
| C15 | C10 | C11 | C12 | 1.5° | 0.4° |
| C15 | C10 | C11 | H11 | 178.6° | 179.7° |
| C10 | C15 | C28 | H18 | 89.3° | 87.6° |
| C10 | C15 | C28 | H19 | 150.7° | 152.4° |
| C10 | C15 | C28 | H20 | 30.7° | 32.4° |
| C15 | C14 | C16 | O20 | 0.9° | 0.2° |
| C14 | C15 | C10 | C11 | 2.0° | 0.6° |
| C15 | C14 | C16 | C13 | 179.2° | 179.8° |
| C15 | C14 | C16 | N18 | 179.3° | 179.8° |
| C15 | C14 | C13 | C12 | 0.5° | 0.3° |
| C15 | C14 | C13 | N17 | 179.8° | 179.8° |
| C14 | C15 | C28 | H18 | 89.2° | 92.1° |
| C14 | C15 | C28 | H19 | 30.8° | 27.9° |
| C14 | C15 | C28 | H20 | 150.8° | 147.9° |
| O20 | C16 | C14 | N18 | 179.8° | 180.0° |
| O20 | C16 | C14 | C13 | 179.8° | 180.0° |
| O20 | C16 | N18 | C22 | 0.4° | 0.0° |
| O20 | C16 | N18 | C19 | 179.2° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.4° | 0.1° |
| C10 | C11 | C12 | H12 | 179.6° | 180.0° |
| C4 | C3 | C2 | H5 | 120.9° | 119.5° |
| C4 | C3 | C2 | H6 | 121.0° | 119.6° |
| C4 | C3 | C2 | H3 | 160.7° | 176.8° |
| C4 | C3 | C2 | H4 | 79.9° | 56.7° |
| C4 | C3 | H5 | H6 | 117.0° | 121.1° |
| O8 | C4 | C3 | C2 | 126.2° | 137.3° |
| O8 | C4 | C3 | H5 | 5.2° | 103.2° |
| O8 | C4 | C3 | H6 | 112.9° | 17.8° |
| C3 | C2 | C1 | H1 | 52.1° | 173.9° |
| C3 | C2 | C1 | H2 | 172.8° | 67.0° |
| C3 | C2 | H3 | H4 | 119.2° | 120.1° |
| C2 | C3 | H5 | H6 | 117.0° | 120.9° |
| C23 | C24 | C25 | H14 | 180.0° | 179.9° |
| C24 | C23 | C22 | H13 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.2° | 0.1° |
| C24 | C23 | C22 | N18 | 179.3° | 180.0° |
| C24 | C23 | C22 | C27 | 1.1° | 0.3° |
| C23 | C24 | C25 | H15 | 179.8° | 180.0° |
| C25 | C24 | C23 | C22 | 0.7° | 0.1° |
| C24 | C25 | C26 | H15 | 180.0° | 179.8° |
| C24 | C25 | C26 | C27 | 0.0° | 0.4° |
| C25 | C24 | C23 | H13 | 179.3° | 180.0° |
| C24 | C25 | C26 | H16 | 180.0° | 179.9° |
| C14 | C16 | N18 | C22 | 179.4° | 180.0° |
| C14 | C16 | N18 | C19 | 0.6° | 0.0° |
| C16 | C14 | C13 | C12 | 179.8° | 180.0° |
| C16 | C14 | C13 | N17 | 0.5° | 0.0° |
| C13 | C14 | C16 | N18 | 0.1° | 0.0° |
| C14 | C13 | C12 | C11 | 0.0° | 0.0° |
| C14 | C13 | C12 | N17 | 179.7° | 180.0° |
| C14 | C13 | N17 | C19 | 0.2° | 0.1° |
| C14 | C13 | C12 | H12 | 180.0° | 180.0° |
| C16 | N18 | C22 | C23 | 91.0° | 91.4° |
| C16 | N18 | C22 | C19 | 178.8° | 179.9° |
| C16 | N18 | C22 | C27 | 87.3° | 88.3° |
| C16 | N18 | C19 | N17 | 0.9° | 0.1° |
| C16 | N18 | C19 | C29 | 178.7° | 180.0° |
| C23 | C22 | N18 | C27 | 178.3° | 179.7° |
| C23 | C22 | N18 | C19 | 90.3° | 88.5° |
| C23 | C22 | C27 | C26 | 0.9° | 0.6° |
| C22 | C23 | C24 | H14 | 179.3° | 180.0° |
| C23 | C22 | C27 | H17 | 179.1° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | N17 | 179.7° | 180.0° |
| C25 | C26 | C27 | C22 | 0.3° | 0.6° |
| C25 | C26 | C27 | H16 | 180.0° | 179.7° |
| C26 | C25 | C24 | H14 | 179.8° | 180.0° |
| C25 | C26 | C27 | H17 | 179.7° | 179.7° |
| N18 | C22 | C27 | C26 | 179.2° | 179.7° |
| C22 | N18 | C19 | N17 | 179.6° | 180.0° |
| C22 | N18 | C19 | C29 | 2.6° | 0.1° |
| N18 | C22 | C23 | H13 | 0.7° | 0.1° |
| N18 | C22 | C27 | H17 | 0.9° | 0.0° |
| C27 | C22 | N18 | C19 | 91.4° | 91.8° |
| C22 | C27 | C26 | H17 | 180.0° | 179.7° |
| C27 | C22 | C23 | H13 | 178.9° | 179.8° |
| C22 | C27 | C26 | H16 | 179.7° | 179.7° |
| N18 | C19 | N17 | C13 | 0.5° | 0.1° |
| N18 | C19 | N17 | C29 | 177.9° | 179.9° |
| N18 | C19 | C29 | F32 | 59.4° | 59.1° |
| N18 | C19 | C29 | F31 | 174.7° | 179.0° |
| N18 | C19 | C29 | F30 | 63.8° | 61.0° |
| C12 | C13 | N17 | C19 | 179.9° | 180.0° |
| C13 | C12 | C11 | H11 | 179.6° | 180.0° |
| C13 | N17 | C19 | C29 | 178.4° | 180.0° |
| N17 | C13 | C12 | H12 | 0.3° | 0.0° |
| C27 | C26 | C25 | H15 | 180.0° | 179.8° |
| N17 | C19 | C29 | F32 | 118.5° | 121.1° |
| N17 | C19 | C29 | F31 | 3.1° | 1.1° |
| N17 | C19 | C29 | F30 | 118.4° | 118.9° |
| C19 | C29 | F32 | F31 | 116.8° | 119.9° |
| C19 | C29 | F32 | F30 | 124.3° | 120.0° |
| C19 | C29 | F31 | F30 | 123.9° | 120.0° |
| F32 | C29 | F31 | F30 | 120.4° | 120.1° |
| H1 | C1 | C2 | H3 | 68.2° | 66.2° |
| H1 | C1 | C2 | H4 | 172.4° | 54.0° |
| H2 | C1 | C2 | H3 | 52.6° | 53.0° |
| H2 | C1 | C2 | H4 | 66.9° | 173.1° |
| H3 | C2 | C3 | H5 | 78.4° | 63.7° |
| H3 | C2 | C3 | H6 | 39.7° | 57.2° |
| H4 | C2 | C3 | H5 | 41.1° | 176.2° |
| H4 | C2 | C3 | H6 | 159.2° | 62.9° |
| H11 | C11 | C12 | H12 | 0.4° | 0.1° |
| H13 | C23 | C24 | H14 | 0.7° | 0.1° |
| H14 | C24 | C25 | H15 | 0.2° | 0.2° |
| H15 | C25 | C26 | H16 | 0.0° | 0.1° |
| H16 | C26 | C27 | H17 | 0.3° | 0.0° |
| H18 | C28 | H19 | H20 | 120.0° | 120.0° |
