R9D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.20Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| N | C2 | sing | 1.47Å | 1.49Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | O | sing | 1.34Å | 1.32Å | |
| C4 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| O | C | sing | 1.45Å | 1.45Å | |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.36Å | Aromatic |
| C7 | F | sing | 1.35Å | 1.36Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| N | H8 | sing | 1.01Å | 1.00Å | |
| N | H9 | sing | 1.01Å | 1.00Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 121.7° | 120.0° |
| O1 | C1 | O | 123.9° | 120.0° |
| C4 | C3 | C2 | 113.4° | 109.5° |
| C3 | C4 | C5 | 121.1° | 120.0° |
| C3 | C4 | C9 | 120.7° | 119.9° |
| C4 | C3 | H5 | 108.5° | 109.4° |
| C4 | C3 | H6 | 108.5° | 109.5° |
| C3 | C2 | N | 110.8° | 109.5° |
| C3 | C2 | C1 | 102.3° | 109.5° |
| C2 | C3 | H5 | 108.5° | 109.5° |
| C2 | C3 | H6 | 108.5° | 109.5° |
| C3 | C2 | H7 | 110.2° | 109.4° |
| N | C2 | C1 | 112.2° | 109.5° |
| N | C2 | H7 | 110.7° | 109.5° |
| C2 | N | H8 | 109.5° | 111.0° |
| C2 | N | H9 | 109.5° | 111.0° |
| C4 | C5 | C6 | 121.1° | 120.0° |
| C5 | C4 | C9 | 118.3° | 120.0° |
| C4 | C5 | H1 | 119.4° | 120.0° |
| C5 | C6 | C7 | 118.4° | 120.0° |
| C6 | C5 | H1 | 119.5° | 119.9° |
| C5 | C6 | H2 | 120.8° | 120.0° |
| C2 | C1 | O | 114.3° | 120.0° |
| C1 | C2 | H7 | 110.4° | 109.5° |
| C1 | O | C | 114.6° | 117.0° |
| C4 | C9 | C8 | 121.5° | 120.0° |
| C4 | C9 | H4 | 119.3° | 120.0° |
| C6 | C7 | C8 | 122.8° | 119.9° |
| C6 | C7 | F | 118.8° | 120.0° |
| C7 | C6 | H2 | 120.8° | 120.0° |
| O | C | H11 | 109.5° | 109.5° |
| O | C | H12 | 109.5° | 109.5° |
| O | C | H13 | 109.5° | 109.5° |
| C9 | C8 | C7 | 117.9° | 120.0° |
| C9 | C8 | H3 | 121.0° | 120.0° |
| C8 | C9 | H4 | 119.3° | 120.0° |
| C8 | C7 | F | 118.4° | 120.0° |
| C7 | C8 | H3 | 121.0° | 120.1° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H8 | N | H9 | 109.5° | 111.0° |
| H11 | C | H12 | 109.4° | 109.5° |
| H11 | C | H13 | 109.5° | 109.4° |
| H12 | C | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C3 | 70.3° | 100.0° |
| O1 | C1 | C2 | N | 48.5° | 20.0° |
| O1 | C1 | C2 | O | 177.2° | 180.0° |
| O1 | C1 | O | C | 83.3° | 0.0° |
| O1 | C1 | C2 | H7 | 172.4° | 140.0° |
| C4 | C3 | C2 | H5 | 120.6° | 119.9° |
| C4 | C3 | C2 | H6 | 120.6° | 120.1° |
| C4 | C3 | C2 | N | 159.9° | 64.9° |
| C3 | C4 | C5 | C9 | 178.8° | 179.7° |
| C3 | C4 | C5 | C6 | 179.7° | 179.7° |
| C4 | C3 | C2 | C1 | 80.3° | 175.0° |
| C3 | C4 | C9 | C8 | 178.8° | 179.7° |
| C3 | C4 | C5 | H1 | 0.3° | 0.3° |
| C3 | C4 | C9 | H4 | 1.1° | 0.3° |
| C4 | C3 | H5 | H6 | 118.2° | 120.0° |
| C4 | C3 | C2 | H7 | 37.1° | 55.0° |
| C3 | C2 | N | C1 | 113.6° | 120.0° |
| C3 | C2 | N | H7 | 122.6° | 120.0° |
| C2 | C3 | C4 | C5 | 103.0° | 89.7° |
| C3 | C2 | C1 | H7 | 117.3° | 120.0° |
| C3 | C2 | C1 | O | 106.9° | 80.0° |
| C2 | C3 | C4 | C9 | 78.3° | 90.0° |
| C2 | C3 | H5 | H6 | 118.2° | 120.1° |
| C3 | C2 | N | H8 | 180.0° | 60.0° |
| C3 | C2 | N | H9 | 60.0° | 176.0° |
| N | C2 | C1 | H7 | 124.0° | 120.0° |
| N | C2 | C1 | O | 134.4° | 160.0° |
| N | C2 | C3 | H5 | 39.4° | 55.0° |
| N | C2 | C3 | H6 | 79.5° | 175.0° |
| C2 | N | H8 | H9 | 120.0° | 124.0° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.0° |
| C5 | C4 | C9 | C8 | 2.4° | 0.0° |
| C4 | C5 | C6 | H2 | 179.7° | 180.0° |
| C5 | C4 | C9 | H4 | 177.6° | 180.0° |
| C5 | C4 | C3 | H5 | 136.4° | 30.3° |
| C5 | C4 | C3 | H6 | 17.6° | 150.2° |
| C6 | C5 | C4 | C9 | 1.0° | 0.0° |
| C5 | C6 | C7 | H2 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.3° | 0.1° |
| C5 | C6 | C7 | F | 177.7° | 179.9° |
| C2 | C1 | O | C | 99.6° | 180.0° |
| C1 | C2 | C3 | H5 | 159.1° | 65.1° |
| C1 | C2 | C3 | H6 | 40.3° | 55.0° |
| C1 | C2 | N | H8 | 66.4° | 60.0° |
| C1 | C2 | N | H9 | 173.6° | 63.9° |
| O | C1 | C2 | H7 | 10.4° | 40.0° |
| C1 | O | C | H11 | 180.0° | 60.0° |
| C1 | O | C | H12 | 60.0° | 60.0° |
| C1 | O | C | H13 | 60.0° | 180.0° |
| C4 | C9 | C8 | H4 | 180.0° | 180.0° |
| C4 | C9 | C8 | C7 | 2.4° | 0.0° |
| C9 | C4 | C5 | H1 | 179.1° | 180.0° |
| C4 | C9 | C8 | H3 | 177.6° | 179.9° |
| C9 | C4 | C3 | H5 | 42.3° | 150.0° |
| C9 | C4 | C3 | H6 | 161.1° | 30.1° |
| C6 | C7 | C8 | C9 | 1.1° | 0.0° |
| C6 | C7 | C8 | F | 177.4° | 180.0° |
| C7 | C6 | C5 | H1 | 179.6° | 180.0° |
| C6 | C7 | C8 | H3 | 178.9° | 180.0° |
| O | C | H11 | H12 | 120.0° | 120.0° |
| O | C | H11 | H13 | 120.0° | 120.0° |
| O | C | H12 | H13 | 120.0° | 120.0° |
| C9 | C8 | C7 | H3 | 180.0° | 179.9° |
| C9 | C8 | C7 | F | 176.3° | 180.0° |
| C8 | C7 | C6 | H2 | 179.7° | 180.0° |
| C7 | C8 | C9 | H4 | 177.6° | 180.0° |
| F | C7 | C6 | H2 | 2.4° | 0.0° |
| F | C7 | C8 | H3 | 3.7° | 0.0° |
| H1 | C5 | C6 | H2 | 0.4° | 0.0° |
| H3 | C8 | C9 | H4 | 2.4° | 0.1° |
| H5 | C3 | C2 | H7 | 83.5° | 174.9° |
| H6 | C3 | C2 | H7 | 157.7° | 65.0° |
| H7 | C2 | N | H8 | 57.5° | 179.9° |
| H7 | C2 | N | H9 | 62.5° | 56.1° |
| H11 | C | H12 | H13 | 120.0° | 120.0° |
