RQD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.45Å | 1.45Å | |
| O1 | C1 | doub | 1.21Å | 1.20Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | O | sing | 1.34Å | 1.31Å | |
| N | C2 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | F | sing | 1.35Å | 1.34Å | |
| C7 | C6 | doub | 1.39Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H | sing | 1.09Å | 1.10Å | |
| N | H1 | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 115.7° | 117.0° |
| O | C | H5 | 109.5° | 109.5° |
| O | C | H4 | 109.5° | 109.4° |
| O | C | H6 | 109.4° | 109.5° |
| O1 | C1 | C2 | 122.7° | 120.1° |
| O1 | C1 | O | 124.7° | 120.0° |
| C2 | C1 | O | 112.6° | 120.0° |
| C1 | C2 | N | 110.6° | 109.4° |
| C1 | C2 | C3 | 102.7° | 109.5° |
| C1 | C2 | H | 109.5° | 109.5° |
| N | C2 | C3 | 114.6° | 109.5° |
| N | C2 | H | 109.9° | 109.5° |
| C2 | N | H1 | 109.5° | 111.0° |
| C2 | N | H2 | 109.5° | 111.0° |
| C2 | C3 | C4 | 114.4° | 109.5° |
| C2 | C3 | H7 | 108.2° | 109.5° |
| C2 | C3 | H8 | 108.2° | 109.5° |
| C3 | C2 | H | 109.3° | 109.5° |
| C8 | C9 | C4 | 121.3° | 120.1° |
| C9 | C8 | C7 | 118.0° | 120.0° |
| C9 | C8 | H11 | 121.0° | 120.0° |
| C8 | C9 | H12 | 119.4° | 120.0° |
| C9 | C4 | C3 | 120.3° | 120.0° |
| C9 | C4 | C5 | 118.4° | 120.0° |
| C4 | C9 | H12 | 119.3° | 120.0° |
| C8 | C7 | F | 118.2° | 120.1° |
| C8 | C7 | C6 | 123.0° | 119.9° |
| C7 | C8 | H11 | 121.0° | 120.0° |
| C3 | C4 | C5 | 121.3° | 120.0° |
| C4 | C3 | H7 | 108.2° | 109.5° |
| C4 | C3 | H8 | 108.2° | 109.5° |
| C4 | C5 | C6 | 121.1° | 120.1° |
| C4 | C5 | H9 | 119.4° | 120.0° |
| F | C7 | C6 | 118.7° | 120.0° |
| C7 | C6 | C5 | 118.1° | 120.0° |
| C7 | C6 | H10 | 120.9° | 120.0° |
| C6 | C5 | H9 | 119.4° | 120.0° |
| C5 | C6 | H10 | 120.9° | 120.1° |
| H7 | C3 | H8 | 109.5° | 109.4° |
| H1 | N | H2 | 109.5° | 110.9° |
| H5 | C | H4 | 109.5° | 109.5° |
| H5 | C | H6 | 109.4° | 109.5° |
| H4 | C | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | O1 | 31.0° | 0.0° |
| C | O | C1 | C2 | 149.4° | 180.0° |
| O | C | H5 | H4 | 120.0° | 119.9° |
| O | C | H5 | H6 | 120.0° | 120.1° |
| O | C | H4 | H6 | 120.0° | 120.0° |
| O1 | C1 | C2 | O | 179.6° | 180.0° |
| O1 | C1 | C2 | N | 153.5° | 20.0° |
| O1 | C1 | C2 | C3 | 83.7° | 100.0° |
| O1 | C1 | C2 | H | 32.3° | 140.0° |
| C1 | C2 | N | C3 | 115.5° | 120.0° |
| C1 | C2 | N | H | 121.0° | 119.9° |
| C1 | C2 | C3 | H | 116.1° | 120.0° |
| C1 | C2 | C3 | C4 | 79.3° | 175.0° |
| C1 | C2 | C3 | H7 | 160.0° | 55.0° |
| C1 | C2 | C3 | H8 | 41.4° | 65.0° |
| C1 | C2 | N | H1 | 180.0° | 60.1° |
| C1 | C2 | N | H2 | 60.0° | 176.1° |
| O | C1 | C2 | N | 26.9° | 160.0° |
| O | C1 | C2 | C3 | 95.8° | 80.0° |
| O | C1 | C2 | H | 148.2° | 40.0° |
| C1 | O | C | H5 | 180.0° | 60.0° |
| C1 | O | C | H4 | 60.0° | 60.0° |
| C1 | O | C | H6 | 60.0° | 180.0° |
| N | C2 | C3 | H | 123.8° | 120.0° |
| N | C2 | C3 | C4 | 160.7° | 65.0° |
| N | C2 | C3 | H7 | 40.0° | 175.0° |
| N | C2 | C3 | H8 | 78.6° | 55.0° |
| C2 | N | H1 | H2 | 120.0° | 123.9° |
| C2 | C3 | C4 | C9 | 79.2° | 90.3° |
| C2 | C3 | C4 | H7 | 120.7° | 120.0° |
| C2 | C3 | C4 | H8 | 120.7° | 120.0° |
| C2 | C3 | C4 | C5 | 104.0° | 90.0° |
| C2 | C3 | H7 | H8 | 117.7° | 120.0° |
| C3 | C2 | N | H1 | 64.5° | 59.9° |
| C3 | C2 | N | H2 | 175.5° | 63.9° |
| C8 | C9 | C4 | H12 | 180.0° | 180.0° |
| C9 | C8 | C7 | H11 | 180.0° | 180.0° |
| C8 | C9 | C4 | C3 | 176.6° | 179.7° |
| C8 | C9 | C4 | C5 | 0.3° | 0.0° |
| C9 | C8 | C7 | F | 173.3° | 180.0° |
| C9 | C8 | C7 | C6 | 3.0° | 0.0° |
| C4 | C9 | C8 | C7 | 2.6° | 0.0° |
| C9 | C4 | C3 | C5 | 176.8° | 179.7° |
| C9 | C4 | C5 | C6 | 3.1° | 0.0° |
| C9 | C4 | C5 | H9 | 176.9° | 180.0° |
| C4 | C9 | C8 | H11 | 177.4° | 180.0° |
| C9 | C4 | C3 | H7 | 41.5° | 29.7° |
| C9 | C4 | C3 | H8 | 160.0° | 149.7° |
| C8 | C7 | F | C6 | 176.5° | 180.0° |
| C8 | C7 | C6 | C5 | 0.4° | 0.0° |
| C8 | C7 | C6 | H10 | 179.6° | 179.9° |
| C7 | C8 | C9 | H12 | 177.4° | 180.0° |
| C3 | C4 | C5 | C6 | 173.8° | 179.7° |
| C3 | C4 | C5 | H9 | 6.2° | 0.3° |
| C3 | C4 | C9 | H12 | 3.4° | 0.3° |
| C4 | C3 | H7 | H8 | 117.8° | 120.0° |
| C4 | C3 | C2 | H | 36.8° | 55.0° |
| C4 | C5 | C6 | C7 | 2.7° | 0.0° |
| C4 | C5 | C6 | H9 | 180.0° | 180.0° |
| C4 | C5 | C6 | H10 | 177.2° | 179.9° |
| C5 | C4 | C9 | H12 | 179.7° | 180.0° |
| C5 | C4 | C3 | H7 | 135.3° | 150.0° |
| C5 | C4 | C3 | H8 | 16.8° | 30.0° |
| F | C7 | C6 | C5 | 175.9° | 180.0° |
| F | C7 | C6 | H10 | 4.0° | 0.1° |
| F | C7 | C8 | H11 | 6.7° | 0.0° |
| C7 | C6 | C5 | H10 | 180.0° | 179.9° |
| C7 | C6 | C5 | H9 | 177.3° | 180.0° |
| C6 | C7 | C8 | H11 | 177.0° | 180.0° |
| H9 | C5 | C6 | H10 | 2.7° | 0.0° |
| H11 | C8 | C9 | H12 | 2.6° | 0.0° |
| H7 | C3 | C2 | H | 83.9° | 65.0° |
| H8 | C3 | C2 | H | 157.6° | 175.0° |
| H | C2 | N | H1 | 59.0° | 180.0° |
| H | C2 | N | H2 | 61.0° | 56.1° |
| H5 | C | H4 | H6 | 120.0° | 120.0° |
