O64
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C16 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C8 | sing | 1.48Å | 1.50Å | |
| C6 | CL7 | sing | 1.74Å | 1.79Å | |
| C8 | N9 | sing | 1.35Å | 1.34Å | |
| C8 | O10 | doub | 1.22Å | 1.22Å | |
| N9 | C11 | sing | 1.46Å | 1.47Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C11 | C14 | sing | 1.53Å | 1.53Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | O13 | doub | 1.21Å | 1.44Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C16 | F17 | sing | 1.40Å | 1.32Å | |
| C16 | F18 | sing | 1.40Å | 1.32Å | |
| C16 | F19 | sing | 1.40Å | 1.32Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.3° | 120.1° |
| C2 | C1 | C16 | 121.3° | 120.0° |
| C1 | C2 | C3 | 120.2° | 120.4° |
| C1 | C2 | H2 | 119.9° | 119.9° |
| C6 | C1 | C16 | 119.4° | 119.9° |
| C1 | C6 | C5 | 120.7° | 119.8° |
| C1 | C6 | CL7 | 119.0° | 120.1° |
| C1 | C16 | F17 | 110.1° | 109.4° |
| C1 | C16 | F18 | 109.9° | 109.5° |
| C1 | C16 | F19 | 110.8° | 109.5° |
| C3 | C2 | H2 | 119.9° | 119.8° |
| C2 | C3 | C4 | 119.9° | 120.1° |
| C2 | C3 | H3 | 120.0° | 119.9° |
| C4 | C3 | H3 | 120.1° | 119.9° |
| C3 | C4 | C5 | 119.9° | 119.9° |
| C3 | C4 | H4 | 120.1° | 120.0° |
| C5 | C4 | H4 | 120.0° | 120.1° |
| C4 | C5 | C6 | 119.9° | 119.7° |
| C4 | C5 | C8 | 118.6° | 120.2° |
| C6 | C5 | C8 | 121.5° | 120.2° |
| C5 | C6 | CL7 | 120.2° | 120.1° |
| C5 | C8 | N9 | 121.2° | 120.0° |
| C5 | C8 | O10 | 116.2° | 120.0° |
| N9 | C8 | O10 | 122.5° | 120.0° |
| C8 | N9 | C11 | 123.7° | 120.0° |
| C8 | N9 | HN9 | 118.1° | 120.0° |
| C11 | N9 | HN9 | 118.2° | 120.0° |
| N9 | C11 | C12 | 108.6° | 109.5° |
| N9 | C11 | C14 | 106.3° | 109.5° |
| N9 | C11 | H11 | 112.1° | 109.4° |
| C12 | C11 | C14 | 109.4° | 109.5° |
| C12 | C11 | H11 | 109.1° | 109.5° |
| C11 | C12 | O13 | 110.1° | 120.0° |
| C11 | C12 | H12 | 125.0° | 120.0° |
| C14 | C11 | H11 | 111.3° | 109.5° |
| C11 | C14 | C15 | 112.0° | 109.5° |
| C11 | C14 | H14 | 108.6° | 109.5° |
| C11 | C14 | H14A | 108.6° | 109.5° |
| O13 | C12 | H12 | 125.0° | 120.0° |
| C15 | C14 | H14 | 108.6° | 109.5° |
| C15 | C14 | H14A | 108.6° | 109.5° |
| C14 | C15 | H15 | 109.5° | 109.5° |
| C14 | C15 | H15A | 109.5° | 109.4° |
| C14 | C15 | H15B | 109.4° | 109.5° |
| H14 | C14 | H14A | 110.3° | 109.4° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H15 | C15 | H15B | 109.5° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.5° |
| F17 | C16 | F18 | 108.9° | 109.5° |
| F17 | C16 | F19 | 109.5° | 109.4° |
| F18 | C16 | F19 | 107.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C16 | 179.3° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 179.9° |
| C2 | C1 | C6 | C5 | 0.9° | 0.0° |
| C2 | C1 | C6 | CL7 | 180.0° | 180.0° |
| C2 | C1 | C16 | F17 | 122.2° | 0.0° |
| C2 | C1 | C16 | F18 | 117.9° | 120.0° |
| C2 | C1 | C16 | F19 | 0.9° | 120.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C6 | C1 | C2 | H2 | 179.8° | 179.9° |
| C1 | C6 | C5 | C4 | 1.2° | 0.0° |
| C1 | C6 | C5 | CL7 | 179.1° | 180.0° |
| C1 | C6 | C5 | C8 | 179.2° | 180.0° |
| C6 | C1 | C16 | F17 | 58.6° | 179.7° |
| C6 | C1 | C16 | F18 | 61.3° | 60.2° |
| C6 | C1 | C16 | F19 | 179.9° | 59.8° |
| C16 | C1 | C2 | C3 | 179.5° | 179.8° |
| C16 | C1 | C2 | H2 | 0.5° | 0.3° |
| C16 | C1 | C6 | C5 | 179.9° | 179.8° |
| C16 | C1 | C6 | CL7 | 0.7° | 0.2° |
| C1 | C16 | F17 | F18 | 120.6° | 120.0° |
| C1 | C16 | F17 | F19 | 122.1° | 119.9° |
| C1 | C16 | F18 | F19 | 120.8° | 120.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| H2 | C2 | C3 | C4 | 179.9° | 179.9° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.8° | 0.1° |
| C3 | C4 | C5 | C8 | 178.9° | 180.0° |
| H3 | C3 | C4 | C5 | 179.8° | 179.9° |
| H3 | C3 | C4 | H4 | 0.2° | 0.1° |
| C4 | C5 | C6 | C8 | 178.1° | 180.0° |
| C4 | C5 | C6 | CL7 | 179.7° | 180.0° |
| C4 | C5 | C8 | N9 | 66.3° | 0.0° |
| C4 | C5 | C8 | O10 | 112.0° | 180.0° |
| H4 | C4 | C5 | C6 | 179.2° | 180.0° |
| H4 | C4 | C5 | C8 | 1.1° | 0.0° |
| C6 | C5 | C8 | N9 | 115.6° | 179.9° |
| C6 | C5 | C8 | O10 | 66.1° | 0.0° |
| C8 | C5 | C6 | CL7 | 1.7° | 0.0° |
| C5 | C8 | N9 | O10 | 178.2° | 180.0° |
| C5 | C8 | N9 | C11 | 178.7° | 180.0° |
| C5 | C8 | N9 | HN9 | 1.3° | 0.0° |
| C8 | N9 | C11 | HN9 | 180.0° | 179.9° |
| C8 | N9 | C11 | C12 | 115.5° | 84.9° |
| C8 | N9 | C11 | C14 | 126.9° | 155.0° |
| C8 | N9 | C11 | H11 | 5.1° | 35.1° |
| O10 | C8 | N9 | C11 | 0.6° | 0.1° |
| O10 | C8 | N9 | HN9 | 179.4° | 180.0° |
| N9 | C11 | C12 | C14 | 115.6° | 120.0° |
| N9 | C11 | C12 | H11 | 122.4° | 120.0° |
| N9 | C11 | C14 | H11 | 122.3° | 120.0° |
| N9 | C11 | C12 | O13 | 161.8° | 0.1° |
| N9 | C11 | C12 | H12 | 18.2° | 180.0° |
| N9 | C11 | C14 | C15 | 67.5° | 65.0° |
| N9 | C11 | C14 | H14 | 52.5° | 55.1° |
| N9 | C11 | C14 | H14A | 172.5° | 175.0° |
| HN9 | N9 | C11 | C12 | 64.5° | 95.0° |
| HN9 | N9 | C11 | C14 | 53.1° | 25.0° |
| HN9 | N9 | C11 | H11 | 174.9° | 145.0° |
| C12 | C11 | C14 | H11 | 120.7° | 120.0° |
| C11 | C12 | O13 | H12 | 180.0° | 179.9° |
| C12 | C11 | C14 | C15 | 175.4° | 175.0° |
| C12 | C11 | C14 | H14 | 64.6° | 65.0° |
| C12 | C11 | C14 | H14A | 55.4° | 54.9° |
| C14 | C11 | C12 | O13 | 82.6° | 120.0° |
| C14 | C11 | C12 | H12 | 97.3° | 59.9° |
| C11 | C14 | C15 | H14 | 120.0° | 120.1° |
| C11 | C14 | C15 | H14A | 120.0° | 120.0° |
| C11 | C14 | H14 | H14A | 119.0° | 120.0° |
| C11 | C14 | C15 | H15 | 180.0° | 60.0° |
| C11 | C14 | C15 | H15A | 60.0° | 60.0° |
| C11 | C14 | C15 | H15B | 60.0° | 180.0° |
| H11 | C11 | C12 | O13 | 39.4° | 120.0° |
| H11 | C11 | C12 | H12 | 140.7° | 60.1° |
| H11 | C11 | C14 | C15 | 54.8° | 55.0° |
| H11 | C11 | C14 | H14 | 174.7° | 175.0° |
| H11 | C11 | C14 | H14A | 65.2° | 65.0° |
| C15 | C14 | H14 | H14A | 119.0° | 120.0° |
| C14 | C15 | H15 | H15A | 120.0° | 120.0° |
| C14 | C15 | H15 | H15B | 120.0° | 120.0° |
| C14 | C15 | H15A | H15B | 120.0° | 120.0° |
| H14 | C14 | C15 | H15 | 60.0° | 179.9° |
| H14 | C14 | C15 | H15A | 180.0° | 60.0° |
| H14 | C14 | C15 | H15B | 60.0° | 59.9° |
| H14A | C14 | C15 | H15 | 60.0° | 60.0° |
| H14A | C14 | C15 | H15A | 60.0° | 180.0° |
| H14A | C14 | C15 | H15B | 180.0° | 60.0° |
| H15 | C15 | H15A | H15B | 120.0° | 120.0° |
| F17 | C16 | F18 | F19 | 118.6° | 120.0° |
