49P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F10 | C4 | sing | 1.40Å | 1.34Å | |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C8 | sing | 1.51Å | 1.48Å | |
| C4 | F12 | sing | 1.40Å | 1.35Å | |
| C4 | F11 | sing | 1.40Å | 1.36Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N1 | sing | 1.40Å | 1.42Å | |
| N1 | C3 | sing | 1.36Å | 1.39Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| C3 | C5 | doub | 1.36Å | 1.38Å | Aromatic |
| N2 | C6 | doub | 1.31Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C5 | O13 | sing | 1.36Å | 1.35Å | |
| C16 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| O13 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F10 | C4 | C8 | 114.0° | 109.5° |
| F10 | C4 | F12 | 102.0° | 109.5° |
| F10 | C4 | F11 | 106.0° | 109.5° |
| C16 | C15 | C8 | 118.8° | 120.1° |
| C15 | C16 | C14 | 120.4° | 120.1° |
| C15 | C16 | H1 | 119.8° | 120.0° |
| C16 | C15 | H2 | 120.6° | 120.0° |
| C15 | C8 | C4 | 117.7° | 120.0° |
| C15 | C8 | C9 | 121.8° | 120.1° |
| C8 | C15 | H2 | 120.6° | 119.9° |
| C16 | C14 | C7 | 120.4° | 119.9° |
| C14 | C16 | H1 | 119.8° | 119.9° |
| C16 | C14 | H3 | 119.8° | 120.0° |
| C8 | C4 | F12 | 112.3° | 109.4° |
| C8 | C4 | F11 | 113.4° | 109.4° |
| C4 | C8 | C9 | 120.5° | 119.9° |
| F12 | C4 | F11 | 108.4° | 109.5° |
| C8 | C9 | C7 | 118.5° | 119.9° |
| C8 | C9 | H4 | 120.8° | 120.1° |
| C14 | C7 | C9 | 120.0° | 119.9° |
| C14 | C7 | N1 | 118.0° | 120.0° |
| C7 | C14 | H3 | 119.8° | 120.1° |
| C9 | C7 | N1 | 121.9° | 120.1° |
| C7 | C9 | H4 | 120.8° | 120.0° |
| C7 | N1 | C3 | 125.0° | 126.1° |
| C7 | N1 | N2 | 122.1° | 126.1° |
| C3 | N1 | N2 | 112.8° | 107.8° |
| N1 | C3 | C5 | 105.3° | 107.5° |
| N1 | C3 | H6 | 127.4° | 126.3° |
| N1 | N2 | C6 | 104.8° | 108.4° |
| C3 | C5 | C6 | 105.9° | 107.9° |
| C3 | C5 | O13 | 125.3° | 126.0° |
| C5 | C3 | H6 | 127.3° | 126.2° |
| N2 | C6 | C5 | 111.0° | 108.4° |
| N2 | C6 | H5 | 124.5° | 125.8° |
| C6 | C5 | O13 | 128.7° | 126.1° |
| C5 | C6 | H5 | 124.5° | 125.8° |
| C5 | O13 | H7 | 109.5° | 114.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F10 | C4 | C8 | C15 | 29.2° | 120.0° |
| F10 | C4 | C8 | F12 | 115.3° | 120.0° |
| F10 | C4 | C8 | F11 | 121.4° | 120.0° |
| F10 | C4 | F12 | F11 | 111.6° | 120.0° |
| F10 | C4 | C8 | C9 | 151.6° | 60.0° |
| C16 | C15 | C8 | H2 | 180.0° | 180.0° |
| C15 | C16 | C14 | H1 | 180.0° | 179.7° |
| C16 | C15 | C8 | C4 | 180.0° | 180.0° |
| C16 | C15 | C8 | C9 | 0.9° | 0.1° |
| C15 | C16 | C14 | C7 | 0.9° | 0.3° |
| C15 | C16 | C14 | H3 | 179.1° | 179.7° |
| C8 | C15 | C16 | C14 | 0.0° | 0.1° |
| C15 | C8 | C4 | C9 | 179.2° | 180.0° |
| C15 | C8 | C4 | F12 | 86.1° | 0.0° |
| C15 | C8 | C4 | F11 | 150.6° | 120.1° |
| C15 | C8 | C9 | C7 | 0.9° | 0.2° |
| C8 | C15 | C16 | H1 | 179.9° | 179.8° |
| C15 | C8 | C9 | H4 | 179.1° | 179.8° |
| C16 | C14 | C7 | H3 | 180.0° | 180.0° |
| C16 | C14 | C7 | C9 | 0.9° | 0.5° |
| C16 | C14 | C7 | N1 | 178.3° | 180.0° |
| C14 | C16 | C15 | H2 | 180.0° | 179.9° |
| C8 | C4 | F12 | F11 | 126.0° | 120.0° |
| C4 | C8 | C9 | C7 | 179.9° | 179.8° |
| C4 | C8 | C15 | H2 | 0.1° | 0.0° |
| C4 | C8 | C9 | H4 | 0.0° | 0.3° |
| F12 | C4 | C8 | C9 | 93.0° | 180.0° |
| F11 | C4 | C8 | C9 | 30.2° | 60.0° |
| C8 | C9 | C7 | C14 | 0.0° | 0.5° |
| C8 | C9 | C7 | H4 | 180.0° | 179.5° |
| C8 | C9 | C7 | N1 | 179.2° | 180.0° |
| C9 | C8 | C15 | H2 | 179.1° | 180.0° |
| C14 | C7 | C9 | N1 | 179.1° | 179.5° |
| C14 | C7 | N1 | C3 | 18.6° | 5.0° |
| C14 | C7 | N1 | N2 | 161.0° | 175.0° |
| C7 | C14 | C16 | H1 | 179.1° | 180.0° |
| C14 | C7 | C9 | H4 | 180.0° | 180.0° |
| C9 | C7 | N1 | C3 | 162.2° | 175.5° |
| C9 | C7 | N1 | N2 | 18.1° | 4.5° |
| C9 | C7 | C14 | H3 | 179.2° | 179.5° |
| C7 | N1 | C3 | N2 | 179.7° | 179.9° |
| C7 | N1 | C3 | C5 | 179.8° | 180.0° |
| C7 | N1 | N2 | C6 | 179.7° | 179.9° |
| N1 | C7 | C14 | H3 | 1.7° | 0.0° |
| N1 | C7 | C9 | H4 | 0.9° | 0.5° |
| C7 | N1 | C3 | H6 | 0.2° | 0.1° |
| N1 | C3 | C5 | H6 | 180.0° | 179.9° |
| C3 | N1 | N2 | C6 | 0.0° | 0.2° |
| N1 | C3 | C5 | C6 | 0.2° | 0.2° |
| N1 | C3 | C5 | O13 | 179.3° | 179.9° |
| N2 | N1 | C3 | C5 | 0.2° | 0.0° |
| N1 | N2 | C6 | C5 | 0.1° | 0.3° |
| N1 | N2 | C6 | H5 | 179.9° | 180.0° |
| N2 | N1 | C3 | H6 | 179.8° | 179.8° |
| C3 | C5 | C6 | N2 | 0.3° | 0.3° |
| C3 | C5 | C6 | O13 | 179.5° | 179.9° |
| C3 | C5 | C6 | H5 | 179.8° | 180.0° |
| C3 | C5 | O13 | H7 | 180.0° | 90.0° |
| N2 | C6 | C5 | H5 | 180.0° | 179.7° |
| N2 | C6 | C5 | O13 | 179.3° | 179.8° |
| C6 | C5 | C3 | H6 | 179.7° | 180.0° |
| C6 | C5 | O13 | H7 | 0.5° | 89.9° |
| O13 | C5 | C6 | H5 | 0.7° | 0.1° |
| O13 | C5 | C3 | H6 | 0.7° | 0.1° |
| H1 | C16 | C15 | H2 | 0.0° | 0.3° |
| H1 | C16 | C14 | H3 | 0.9° | 0.1° |
