R60
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C3 | doub | 1.22Å | 1.23Å | |
| C5 | C4 | doub | 1.36Å | 1.33Å | Aromatic |
| C5 | C6 | sing | 1.46Å | 1.33Å | Aromatic |
| C2 | N | sing | 1.46Å | 1.47Å | |
| C3 | N | sing | 1.35Å | 1.33Å | |
| C3 | C4 | sing | 1.47Å | 1.53Å | |
| N | C | sing | 1.46Å | 1.47Å | |
| C7 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.37Å | 1.39Å | Aromatic |
| C4 | O | sing | 1.35Å | 1.36Å | Aromatic |
| C6 | C11 | sing | 1.41Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| O | C11 | sing | 1.35Å | 1.36Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | F | sing | 1.35Å | 1.35Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C | H51 | sing | 1.09Å | 1.10Å | |
| C | H52 | sing | 1.09Å | 1.10Å | |
| C | H53 | sing | 1.09Å | 1.10Å | |
| C2 | H62 | sing | 1.09Å | 1.10Å | |
| C2 | H63 | sing | 1.09Å | 1.10Å | |
| C2 | H61 | sing | 1.09Å | 1.10Å | |
| C9 | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C3 | N | 125.1° | 120.0° |
| O2 | C3 | C4 | 122.1° | 120.0° |
| C4 | C5 | C6 | 107.5° | 106.1° |
| C5 | C4 | C3 | 125.1° | 125.1° |
| C5 | C4 | O | 110.9° | 109.7° |
| C4 | C5 | H4 | 126.2° | 126.9° |
| C5 | C6 | C7 | 131.9° | 134.2° |
| C5 | C6 | C11 | 108.5° | 105.7° |
| C6 | C5 | H4 | 126.2° | 127.0° |
| C2 | N | C3 | 119.5° | 120.0° |
| C2 | N | C | 122.8° | 120.0° |
| N | C2 | H62 | 109.5° | 109.5° |
| N | C2 | H63 | 109.5° | 109.5° |
| N | C2 | H61 | 109.5° | 109.4° |
| N | C3 | C4 | 112.8° | 120.0° |
| C3 | N | C | 117.7° | 120.0° |
| C3 | C4 | O | 122.5° | 125.2° |
| N | C | H51 | 109.5° | 109.5° |
| N | C | H52 | 109.5° | 109.5° |
| N | C | H53 | 109.5° | 109.5° |
| C6 | C7 | C8 | 119.7° | 119.8° |
| C7 | C6 | C11 | 119.6° | 120.1° |
| C6 | C7 | H3 | 120.2° | 120.1° |
| C7 | C8 | C9 | 120.7° | 120.4° |
| C8 | C7 | H3 | 120.1° | 120.1° |
| C7 | C8 | H2 | 119.6° | 119.7° |
| C4 | O | C11 | 105.8° | 110.9° |
| C6 | C11 | O | 107.2° | 107.6° |
| C6 | C11 | C10 | 120.8° | 119.1° |
| C8 | C9 | C10 | 119.8° | 120.7° |
| C9 | C8 | H2 | 119.7° | 119.8° |
| C8 | C9 | H1 | 120.1° | 119.6° |
| O | C11 | C10 | 131.8° | 133.3° |
| C11 | C10 | C9 | 119.4° | 119.9° |
| C11 | C10 | F | 120.3° | 120.0° |
| C9 | C10 | F | 120.3° | 120.1° |
| C10 | C9 | H1 | 120.1° | 119.7° |
| H51 | C | H52 | 109.4° | 109.4° |
| H51 | C | H53 | 109.5° | 109.5° |
| H52 | C | H53 | 109.5° | 109.4° |
| H62 | C2 | H63 | 109.5° | 109.5° |
| H62 | C2 | H61 | 109.4° | 109.4° |
| H63 | C2 | H61 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C3 | C4 | C5 | 39.5° | 4.5° |
| O2 | C3 | N | C2 | 3.0° | 174.5° |
| O2 | C3 | N | C4 | 178.1° | 180.0° |
| O2 | C3 | N | C | 177.5° | 5.5° |
| O2 | C3 | C4 | O | 155.6° | 175.8° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | N | 138.7° | 175.5° |
| C5 | C4 | C3 | O | 164.9° | 179.7° |
| C4 | C5 | C6 | C7 | 176.5° | 180.0° |
| C4 | C5 | C6 | C11 | 0.7° | 0.0° |
| C5 | C4 | O | C11 | 0.9° | 0.0° |
| C6 | C5 | C4 | C3 | 165.3° | 179.7° |
| C5 | C6 | C7 | C11 | 177.0° | 179.9° |
| C5 | C6 | C7 | C8 | 176.8° | 180.0° |
| C6 | C5 | C4 | O | 1.0° | 0.0° |
| C5 | C6 | C11 | O | 0.1° | 0.0° |
| C5 | C6 | C11 | C10 | 177.6° | 180.0° |
| C5 | C6 | C7 | H3 | 3.2° | 0.1° |
| C2 | N | C3 | C | 179.5° | 180.0° |
| C2 | N | C3 | C4 | 178.9° | 5.5° |
| C2 | N | C | H51 | 180.0° | 90.0° |
| C2 | N | C | H52 | 60.0° | 150.0° |
| C2 | N | C | H53 | 60.0° | 30.0° |
| N | C2 | H62 | H63 | 120.0° | 120.0° |
| N | C2 | H62 | H61 | 120.0° | 120.0° |
| N | C2 | H63 | H61 | 120.0° | 120.0° |
| N | C3 | C4 | O | 26.2° | 4.2° |
| C3 | N | C | H51 | 0.5° | 90.0° |
| C3 | N | C | H52 | 119.4° | 30.0° |
| C3 | N | C | H53 | 120.6° | 150.0° |
| C3 | N | C2 | H62 | 180.0° | 84.2° |
| C3 | N | C2 | H63 | 60.0° | 35.9° |
| C3 | N | C2 | H61 | 60.0° | 155.9° |
| C4 | C3 | N | C | 0.6° | 174.5° |
| C3 | C4 | O | C11 | 165.8° | 179.7° |
| C3 | C4 | C5 | H4 | 14.7° | 0.2° |
| N | C | H51 | H52 | 120.0° | 120.0° |
| N | C | H51 | H53 | 120.0° | 120.1° |
| N | C | H52 | H53 | 120.0° | 120.0° |
| C | N | C2 | H62 | 0.6° | 95.8° |
| C | N | C2 | H63 | 119.5° | 144.1° |
| C | N | C2 | H61 | 120.6° | 24.1° |
| C6 | C7 | C8 | H3 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C7 | C6 | C11 | O | 177.5° | 180.0° |
| C7 | C6 | C11 | C10 | 0.1° | 0.0° |
| C7 | C6 | C5 | H4 | 3.5° | 0.1° |
| C6 | C7 | C8 | H2 | 179.8° | 180.0° |
| C8 | C7 | C6 | C11 | 0.2° | 0.0° |
| C7 | C8 | C9 | H2 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C7 | C8 | C9 | H1 | 180.0° | 180.0° |
| C4 | O | C11 | C6 | 0.5° | 0.0° |
| C4 | O | C11 | C10 | 176.6° | 180.0° |
| O | C4 | C5 | H4 | 179.0° | 180.0° |
| C6 | C11 | O | C10 | 177.0° | 180.0° |
| C6 | C11 | C10 | C9 | 0.1° | 0.0° |
| C6 | C11 | C10 | F | 179.7° | 180.0° |
| C11 | C6 | C5 | H4 | 179.3° | 180.0° |
| C11 | C6 | C7 | H3 | 179.8° | 179.9° |
| C8 | C9 | C10 | C11 | 0.2° | 0.1° |
| C8 | C9 | C10 | H1 | 180.0° | 180.0° |
| C8 | C9 | C10 | F | 179.6° | 180.0° |
| C9 | C8 | C7 | H3 | 179.8° | 179.9° |
| O | C11 | C10 | C9 | 176.6° | 180.0° |
| O | C11 | C10 | F | 3.6° | 0.0° |
| C11 | C10 | C9 | F | 179.8° | 180.0° |
| C11 | C10 | C9 | H1 | 179.9° | 180.0° |
| C10 | C9 | C8 | H2 | 180.0° | 180.0° |
| F | C10 | C9 | H1 | 0.3° | 0.0° |
| H3 | C7 | C8 | H2 | 0.2° | 0.1° |
| H2 | C8 | C9 | H1 | 0.0° | 0.0° |
| H51 | C | H52 | H53 | 120.0° | 119.9° |
| H62 | C2 | H63 | H61 | 120.0° | 120.0° |
