2WQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C17 | sing | 1.47Å | 1.46Å | |
| C15 | N13 | sing | 1.46Å | 1.46Å | |
| O12 | C11 | doub | 1.22Å | 1.22Å | |
| C17 | C18 | trip | 1.17Å | 1.20Å | |
| C11 | N13 | sing | 1.35Å | 1.35Å | |
| C11 | C10 | sing | 1.47Å | 1.51Å | |
| C21 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C21 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C23 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| O6 | C3 | doub | 1.21Å | 1.22Å | |
| C9 | O1 | sing | 1.36Å | 1.39Å | |
| C9 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| O1 | C2 | sing | 1.43Å | 1.43Å | |
| C25 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | F26 | sing | 1.35Å | 1.33Å | |
| C3 | C2 | sing | 1.51Å | 1.49Å | |
| C3 | O4 | sing | 1.34Å | 1.32Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O4 | H3 | sing | 0.97Å | 0.95Å | |
| N13 | H4 | sing | 0.97Å | 1.00Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.05Å | 1.06Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C27 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C15 | N13 | 112.6° | 109.5° |
| C15 | C17 | C18 | 178.9° | 179.9° |
| C17 | C15 | H5 | 108.7° | 109.4° |
| C17 | C15 | H6 | 108.7° | 109.5° |
| C15 | N13 | C11 | 121.3° | 120.0° |
| C15 | N13 | H4 | 119.3° | 120.0° |
| N13 | C15 | H5 | 108.7° | 109.4° |
| N13 | C15 | H6 | 108.7° | 109.5° |
| O12 | C11 | N13 | 121.8° | 120.0° |
| O12 | C11 | C10 | 120.2° | 120.0° |
| C17 | C18 | H7 | 180.0° | 179.9° |
| N13 | C11 | C10 | 118.0° | 120.0° |
| C11 | N13 | H4 | 119.4° | 119.9° |
| C11 | C10 | C21 | 120.0° | 120.2° |
| C11 | C10 | C9 | 120.4° | 120.2° |
| C10 | C21 | C23 | 120.3° | 120.0° |
| C21 | C10 | C9 | 119.6° | 119.6° |
| C10 | C21 | H8 | 119.8° | 120.0° |
| C21 | C23 | C25 | 119.5° | 120.3° |
| C23 | C21 | H8 | 119.8° | 120.0° |
| C21 | C23 | H9 | 120.2° | 119.9° |
| C10 | C9 | O1 | 118.2° | 120.1° |
| C10 | C9 | C27 | 120.2° | 119.7° |
| C23 | C25 | C27 | 120.8° | 120.3° |
| C23 | C25 | F26 | 119.7° | 119.9° |
| C25 | C23 | H9 | 120.3° | 119.8° |
| O6 | C3 | C2 | 121.3° | 120.0° |
| O6 | C3 | O4 | 124.8° | 119.9° |
| O1 | C9 | C27 | 121.6° | 120.1° |
| C9 | O1 | C2 | 120.1° | 117.0° |
| C9 | C27 | C25 | 119.6° | 120.1° |
| C9 | C27 | H10 | 120.2° | 119.9° |
| O1 | C2 | C3 | 108.1° | 109.5° |
| O1 | C2 | H1 | 109.8° | 109.5° |
| O1 | C2 | H2 | 109.8° | 109.5° |
| C27 | C25 | F26 | 119.5° | 119.8° |
| C25 | C27 | H10 | 120.2° | 120.0° |
| C2 | C3 | O4 | 113.9° | 120.0° |
| C3 | C2 | H1 | 109.8° | 109.5° |
| C3 | C2 | H2 | 109.8° | 109.5° |
| C3 | O4 | H3 | 109.5° | 117.1° |
| H1 | C2 | H2 | 109.5° | 109.4° |
| H5 | C15 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C15 | N13 | H5 | 120.4° | 119.9° |
| C17 | C15 | N13 | H6 | 120.5° | 120.1° |
| C17 | C15 | N13 | C11 | 70.6° | 180.0° |
| C17 | C15 | N13 | H4 | 109.4° | 0.0° |
| C17 | C15 | H5 | H6 | 118.6° | 119.9° |
| C15 | C17 | C18 | H7 | 158.1° | 139.9° |
| C15 | N13 | C11 | O12 | 1.1° | 0.0° |
| N13 | C15 | C17 | C18 | 143.7° | 33.7° |
| C15 | N13 | C11 | H4 | 180.0° | 180.0° |
| C15 | N13 | C11 | C10 | 179.2° | 180.0° |
| N13 | C15 | H5 | H6 | 118.6° | 120.1° |
| O12 | C11 | N13 | C10 | 178.1° | 180.0° |
| O12 | C11 | C10 | C21 | 40.1° | 180.0° |
| O12 | C11 | C10 | C9 | 141.8° | 0.0° |
| O12 | C11 | N13 | H4 | 178.9° | 180.0° |
| C18 | C17 | C15 | H5 | 23.3° | 153.6° |
| C18 | C17 | C15 | H6 | 95.8° | 86.5° |
| N13 | C11 | C10 | C21 | 138.0° | 0.0° |
| N13 | C11 | C10 | C9 | 40.1° | 180.0° |
| C11 | N13 | C15 | H5 | 169.0° | 60.1° |
| C11 | N13 | C15 | H6 | 49.9° | 60.0° |
| C11 | C10 | C21 | C9 | 178.1° | 180.0° |
| C11 | C10 | C21 | C23 | 178.5° | 180.0° |
| C11 | C10 | C9 | O1 | 2.5° | 0.0° |
| C11 | C10 | C9 | C27 | 178.3° | 179.7° |
| C10 | C11 | N13 | H4 | 0.8° | 0.0° |
| C11 | C10 | C21 | H8 | 1.5° | 0.0° |
| C10 | C21 | C23 | H8 | 180.0° | 180.0° |
| C10 | C21 | C23 | C25 | 0.2° | 0.0° |
| C21 | C10 | C9 | O1 | 179.4° | 180.0° |
| C21 | C10 | C9 | C27 | 0.2° | 0.3° |
| C10 | C21 | C23 | H9 | 179.8° | 180.0° |
| C23 | C21 | C10 | C9 | 0.4° | 0.0° |
| C21 | C23 | C25 | H9 | 180.0° | 180.0° |
| C21 | C23 | C25 | C27 | 1.0° | 0.3° |
| C21 | C23 | C25 | F26 | 179.7° | 180.0° |
| C10 | C9 | O1 | C27 | 179.2° | 179.7° |
| C10 | C9 | O1 | C2 | 148.4° | 179.7° |
| C10 | C9 | C27 | C25 | 0.6° | 0.6° |
| C9 | C10 | C21 | H8 | 179.6° | 180.0° |
| C10 | C9 | C27 | H10 | 179.5° | 179.7° |
| C23 | C25 | C27 | C9 | 1.1° | 0.6° |
| C23 | C25 | C27 | F26 | 179.4° | 179.7° |
| C25 | C23 | C21 | H8 | 179.8° | 180.0° |
| C23 | C25 | C27 | H10 | 178.9° | 179.7° |
| O6 | C3 | C2 | O1 | 23.3° | 0.0° |
| O6 | C3 | C2 | O4 | 178.5° | 180.0° |
| O6 | C3 | C2 | H1 | 143.1° | 120.1° |
| O6 | C3 | C2 | H2 | 96.5° | 120.0° |
| O6 | C3 | O4 | H3 | 0.0° | 0.0° |
| O1 | C9 | C27 | C25 | 178.6° | 179.7° |
| C9 | O1 | C2 | C3 | 72.9° | 180.0° |
| C9 | O1 | C2 | H1 | 46.8° | 60.0° |
| C9 | O1 | C2 | H2 | 167.3° | 60.0° |
| O1 | C9 | C27 | H10 | 1.4° | 0.0° |
| C27 | C9 | O1 | C2 | 32.4° | 0.0° |
| C9 | C27 | C25 | H10 | 180.0° | 179.7° |
| C9 | C27 | C25 | F26 | 179.5° | 179.7° |
| O1 | C2 | C3 | H1 | 119.8° | 120.1° |
| O1 | C2 | C3 | H2 | 119.8° | 120.0° |
| O1 | C2 | C3 | O4 | 158.2° | 180.0° |
| O1 | C2 | H1 | H2 | 120.6° | 120.0° |
| C27 | C25 | C23 | H9 | 179.0° | 179.8° |
| F26 | C25 | C23 | H9 | 0.4° | 0.0° |
| F26 | C25 | C27 | H10 | 0.5° | 0.0° |
| C3 | C2 | H1 | H2 | 120.6° | 120.0° |
| C2 | C3 | O4 | H3 | 178.4° | 180.0° |
| O4 | C3 | C2 | H1 | 38.5° | 59.9° |
| O4 | C3 | C2 | H2 | 82.0° | 60.0° |
| H4 | N13 | C15 | H5 | 11.0° | 119.9° |
| H4 | N13 | C15 | H6 | 130.1° | 120.0° |
| H8 | C21 | C23 | H9 | 0.2° | 0.0° |
