Z92
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C1 | sing | 1.43Å | 1.40Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C3 | O2 | sing | 1.36Å | 1.34Å | |
| C8 | C3 | doub | 1.39Å | 1.36Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.36Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.36Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | sing | 1.39Å | 1.36Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | C6 | sing | 1.48Å | 1.46Å | |
| C6 | C7 | doub | 1.40Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.36Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | O9 | sing | 1.36Å | 1.34Å | |
| C10 | O9 | sing | 1.43Å | 1.40Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| N12 | C11 | doub | 1.31Å | 1.27Å | |
| C16 | C11 | sing | 1.48Å | 1.45Å | |
| N13 | N12 | sing | 1.39Å | 1.36Å | |
| N13 | C14 | sing | 1.35Å | 1.29Å | |
| N13 | HN13 | sing | 0.97Å | 1.00Å | |
| O15 | C14 | doub | 1.22Å | 1.17Å | |
| C14 | C16 | sing | 1.47Å | 1.39Å | |
| C16 | N17 | doub | 1.32Å | 1.27Å | |
| N17 | N18 | sing | 1.29Å | 1.23Å | |
| N18 | C19 | sing | 1.40Å | 1.36Å | |
| N18 | HN18 | sing | 0.97Å | 1.00Å | |
| C25 | C19 | doub | 1.39Å | 1.37Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.36Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.34Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | C21 | sing | 1.38Å | 1.35Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C24 | C22 | doub | 1.38Å | 1.36Å | Aromatic |
| C22 | CL23 | sing | 1.74Å | 1.72Å | |
| C25 | C24 | sing | 1.38Å | 1.36Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | H1 | 109.5° | 109.4° |
| O2 | C1 | H1A | 109.5° | 109.5° |
| O2 | C1 | H1B | 109.5° | 109.4° |
| C1 | O2 | C3 | 114.5° | 117.0° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| O2 | C3 | C8 | 122.4° | 119.9° |
| O2 | C3 | C4 | 118.5° | 119.9° |
| C8 | C3 | C4 | 119.0° | 120.1° |
| C3 | C8 | C7 | 119.2° | 120.0° |
| C3 | C8 | O9 | 119.0° | 120.0° |
| C3 | C4 | C5 | 122.4° | 120.1° |
| C3 | C4 | H4 | 118.8° | 119.9° |
| C5 | C4 | H4 | 118.8° | 120.0° |
| C4 | C5 | C6 | 118.6° | 120.0° |
| C4 | C5 | H5 | 120.7° | 120.0° |
| C6 | C5 | H5 | 120.7° | 120.0° |
| C5 | C6 | C11 | 121.5° | 120.1° |
| C5 | C6 | C7 | 119.3° | 119.9° |
| C11 | C6 | C7 | 119.2° | 120.0° |
| C6 | C11 | N12 | 122.7° | 126.3° |
| C6 | C11 | C16 | 132.8° | 126.3° |
| C6 | C7 | C8 | 121.5° | 119.9° |
| C6 | C7 | H7 | 119.2° | 120.1° |
| C8 | C7 | H7 | 119.3° | 120.1° |
| C7 | C8 | O9 | 121.8° | 120.0° |
| C8 | O9 | C10 | 122.0° | 117.0° |
| O9 | C10 | H10 | 109.5° | 109.4° |
| O9 | C10 | H10A | 109.5° | 109.5° |
| O9 | C10 | H10B | 109.5° | 109.4° |
| H10 | C10 | H10A | 109.4° | 109.5° |
| H10 | C10 | H10B | 109.5° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| N12 | C11 | C16 | 104.6° | 107.3° |
| C11 | N12 | N13 | 113.2° | 111.3° |
| C11 | C16 | C14 | 105.4° | 104.8° |
| C11 | C16 | N17 | 137.2° | 127.6° |
| N12 | N13 | C14 | 108.2° | 110.3° |
| N12 | N13 | HN13 | 125.9° | 124.8° |
| C14 | N13 | HN13 | 125.9° | 124.8° |
| N13 | C14 | O15 | 130.1° | 126.9° |
| N13 | C14 | C16 | 108.6° | 106.2° |
| O15 | C14 | C16 | 121.3° | 126.9° |
| C14 | C16 | N17 | 117.3° | 127.6° |
| C16 | N17 | N18 | 122.5° | 120.0° |
| N17 | N18 | C19 | 116.3° | 120.0° |
| N17 | N18 | HN18 | 121.8° | 120.0° |
| C19 | N18 | HN18 | 121.8° | 120.0° |
| N18 | C19 | C25 | 123.4° | 120.1° |
| N18 | C19 | C20 | 115.1° | 120.1° |
| C25 | C19 | C20 | 121.4° | 119.8° |
| C19 | C25 | C24 | 119.1° | 119.9° |
| C19 | C25 | H25 | 120.5° | 120.0° |
| C19 | C20 | C21 | 118.6° | 119.9° |
| C19 | C20 | H20 | 120.7° | 120.1° |
| C21 | C20 | H20 | 120.7° | 120.0° |
| C20 | C21 | C22 | 121.3° | 120.0° |
| C20 | C21 | H21 | 119.3° | 120.0° |
| C22 | C21 | H21 | 119.3° | 120.0° |
| C21 | C22 | C24 | 120.5° | 120.2° |
| C21 | C22 | CL23 | 115.0° | 119.9° |
| C24 | C22 | CL23 | 124.5° | 119.9° |
| C22 | C24 | C25 | 119.1° | 120.1° |
| C22 | C24 | H24 | 120.4° | 120.0° |
| C25 | C24 | H24 | 120.4° | 119.9° |
| C24 | C25 | H25 | 120.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | H1 | H1A | 120.0° | 120.0° |
| O2 | C1 | H1 | H1B | 120.0° | 120.0° |
| O2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | O2 | C3 | C8 | 33.8° | 179.7° |
| C1 | O2 | C3 | C4 | 146.8° | 0.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | O2 | C3 | 180.0° | 60.0° |
| H1A | C1 | O2 | C3 | 60.0° | 60.0° |
| H1B | C1 | O2 | C3 | 60.0° | 180.0° |
| O2 | C3 | C8 | C4 | 179.3° | 179.8° |
| O2 | C3 | C4 | C5 | 179.1° | 180.0° |
| O2 | C3 | C4 | H4 | 0.9° | 0.1° |
| O2 | C3 | C8 | C7 | 179.0° | 179.7° |
| O2 | C3 | C8 | O9 | 0.4° | 0.2° |
| C8 | C3 | C4 | C5 | 0.3° | 0.2° |
| C8 | C3 | C4 | H4 | 179.8° | 179.7° |
| C3 | C8 | C7 | C6 | 0.2° | 0.5° |
| C3 | C8 | C7 | O9 | 178.5° | 179.5° |
| C3 | C8 | C7 | H7 | 179.8° | 179.7° |
| C3 | C8 | O9 | C10 | 157.3° | 179.5° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C3 | C8 | C7 | 0.4° | 0.5° |
| C4 | C3 | C8 | O9 | 178.9° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C11 | 179.9° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| H4 | C4 | C5 | C6 | 180.0° | 180.0° |
| H4 | C4 | C5 | H5 | 0.0° | 0.1° |
| C5 | C6 | C11 | C7 | 179.8° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.3° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C5 | C6 | C11 | N12 | 173.9° | 85.0° |
| C5 | C6 | C11 | C16 | 6.6° | 95.3° |
| H5 | C5 | C6 | C11 | 0.1° | 0.0° |
| H5 | C5 | C6 | C7 | 179.9° | 180.0° |
| C11 | C6 | C7 | C8 | 179.8° | 179.8° |
| C11 | C6 | C7 | H7 | 0.2° | 0.0° |
| C6 | C11 | N12 | C16 | 179.7° | 179.8° |
| C6 | C11 | N12 | N13 | 179.8° | 180.0° |
| C6 | C11 | C16 | C14 | 179.2° | 179.8° |
| C6 | C11 | C16 | N17 | 3.3° | 0.2° |
| C6 | C7 | C8 | H7 | 180.0° | 179.8° |
| C6 | C7 | C8 | O9 | 178.8° | 180.0° |
| C7 | C6 | C11 | N12 | 5.9° | 95.1° |
| C7 | C6 | C11 | C16 | 173.6° | 84.7° |
| C7 | C8 | O9 | C10 | 24.1° | 0.0° |
| H7 | C7 | C8 | O9 | 1.2° | 0.2° |
| C8 | O9 | C10 | H10 | 180.0° | 60.0° |
| C8 | O9 | C10 | H10A | 60.0° | 60.0° |
| C8 | O9 | C10 | H10B | 60.0° | 180.0° |
| O9 | C10 | H10 | H10A | 120.0° | 120.0° |
| O9 | C10 | H10 | H10B | 120.0° | 120.0° |
| O9 | C10 | H10A | H10B | 120.0° | 120.0° |
| H10 | C10 | H10A | H10B | 120.0° | 120.1° |
| C11 | N12 | N13 | C14 | 0.7° | 0.0° |
| C11 | N12 | N13 | HN13 | 179.3° | 180.0° |
| N12 | C11 | C16 | C14 | 0.4° | 0.4° |
| N12 | C11 | C16 | N17 | 176.4° | 180.0° |
| C16 | C11 | N12 | N13 | 0.2° | 0.2° |
| C11 | C16 | C14 | N13 | 0.8° | 0.4° |
| C11 | C16 | C14 | O15 | 179.2° | 179.9° |
| C11 | C16 | C14 | N17 | 176.9° | 179.7° |
| C11 | C16 | N17 | N18 | 6.9° | 5.4° |
| N12 | N13 | C14 | HN13 | 180.0° | 180.0° |
| N12 | N13 | C14 | O15 | 179.1° | 180.0° |
| N12 | N13 | C14 | C16 | 0.9° | 0.3° |
| N13 | C14 | O15 | C16 | 178.0° | 179.7° |
| N13 | C14 | C16 | N17 | 177.8° | 180.0° |
| HN13 | N13 | C14 | O15 | 0.9° | 0.0° |
| HN13 | N13 | C14 | C16 | 179.0° | 179.7° |
| O15 | C14 | C16 | N17 | 3.9° | 0.2° |
| C14 | C16 | N17 | N18 | 177.5° | 174.2° |
| C16 | N17 | N18 | C19 | 176.2° | 174.5° |
| C16 | N17 | N18 | HN18 | 3.8° | 5.5° |
| N17 | N18 | C19 | HN18 | 180.0° | 180.0° |
| N17 | N18 | C19 | C25 | 11.6° | 0.3° |
| N17 | N18 | C19 | C20 | 172.0° | 180.0° |
| N18 | C19 | C25 | C20 | 176.2° | 179.7° |
| N18 | C19 | C20 | C21 | 178.2° | 180.0° |
| N18 | C19 | C20 | H20 | 1.8° | 0.0° |
| N18 | C19 | C25 | C24 | 177.6° | 179.7° |
| N18 | C19 | C25 | H25 | 2.4° | 0.0° |
| HN18 | N18 | C19 | C25 | 168.4° | 179.7° |
| HN18 | N18 | C19 | C20 | 8.0° | 0.0° |
| C25 | C19 | C20 | C21 | 1.6° | 0.3° |
| C25 | C19 | C20 | H20 | 178.3° | 179.7° |
| C19 | C25 | C24 | C22 | 0.7° | 0.5° |
| C19 | C25 | C24 | H25 | 180.0° | 179.7° |
| C19 | C25 | C24 | H24 | 179.3° | 179.7° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 1.3° | 0.0° |
| C19 | C20 | C21 | H21 | 178.7° | 180.0° |
| C20 | C19 | C25 | C24 | 1.3° | 0.6° |
| C20 | C19 | C25 | H25 | 178.7° | 179.7° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C24 | 0.7° | 0.0° |
| C20 | C21 | C22 | CL23 | 178.6° | 180.0° |
| H20 | C20 | C21 | C22 | 178.7° | 180.0° |
| H20 | C20 | C21 | H21 | 1.3° | 0.1° |
| C21 | C22 | C24 | CL23 | 179.3° | 180.0° |
| C21 | C22 | C24 | C25 | 0.4° | 0.2° |
| C21 | C22 | C24 | H24 | 179.6° | 180.0° |
| H21 | C21 | C22 | C24 | 179.3° | 180.0° |
| H21 | C21 | C22 | CL23 | 1.3° | 0.0° |
| C22 | C24 | C25 | H24 | 180.0° | 179.8° |
| C22 | C24 | C25 | H25 | 179.3° | 179.8° |
| CL23 | C22 | C24 | C25 | 178.9° | 179.7° |
| CL23 | C22 | C24 | H24 | 1.1° | 0.1° |
| H24 | C24 | C25 | H25 | 0.7° | 0.0° |
