R9J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C10 | doub | 1.21Å | 1.27Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| N | C4 | sing | 1.40Å | 1.40Å | |
| N | C7 | sing | 1.46Å | 1.46Å | |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | O | sing | 1.34Å | 1.23Å | |
| C10 | C7 | sing | 1.51Å | 1.52Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C9 | sing | 1.53Å | 1.52Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| O | H9 | sing | 0.97Å | 0.95Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C10 | O | 126.6° | 120.0° |
| O1 | C10 | C7 | 117.9° | 120.0° |
| C6 | C5 | C4 | 120.3° | 119.9° |
| C5 | C6 | C1 | 121.4° | 120.0° |
| C6 | C5 | H1 | 119.8° | 120.0° |
| C5 | C6 | H2 | 119.3° | 120.0° |
| C5 | C4 | N | 115.5° | 120.1° |
| C5 | C4 | C3 | 119.2° | 119.9° |
| C4 | C5 | H1 | 119.8° | 120.1° |
| C4 | N | C7 | 119.2° | 120.0° |
| N | C4 | C3 | 125.3° | 120.1° |
| C4 | N | H10 | 107.0° | 120.0° |
| N | C7 | C10 | 109.6° | 109.5° |
| N | C7 | C8 | 108.8° | 109.5° |
| N | C7 | C9 | 108.5° | 109.5° |
| C7 | N | H10 | 107.0° | 120.0° |
| C6 | C1 | C | 121.3° | 119.9° |
| C6 | C1 | C2 | 117.8° | 120.2° |
| C1 | C6 | H2 | 119.3° | 120.0° |
| O | C10 | C7 | 115.4° | 120.0° |
| C10 | O | H9 | 109.5° | 117.0° |
| C10 | C7 | C8 | 111.3° | 109.5° |
| C10 | C7 | C9 | 108.6° | 109.5° |
| C8 | C7 | C9 | 109.9° | 109.4° |
| C7 | C8 | H3 | 109.5° | 109.4° |
| C7 | C8 | H4 | 109.4° | 109.4° |
| C7 | C8 | H5 | 109.5° | 109.5° |
| C4 | C3 | C2 | 119.8° | 119.9° |
| C4 | C3 | H11 | 120.1° | 120.0° |
| C7 | C9 | H6 | 109.5° | 109.5° |
| C7 | C9 | H7 | 109.5° | 109.4° |
| C7 | C9 | H8 | 109.4° | 109.4° |
| C | C1 | C2 | 120.8° | 119.9° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.5° | 109.5° |
| C1 | C | H15 | 109.5° | 109.4° |
| C1 | C2 | C3 | 121.4° | 120.1° |
| C1 | C2 | H12 | 119.3° | 120.0° |
| C2 | C3 | H11 | 120.1° | 120.0° |
| C3 | C2 | H12 | 119.3° | 119.9° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H3 | C8 | H5 | 109.4° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H6 | C9 | H7 | 109.4° | 109.5° |
| H6 | C9 | H8 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H13 | C | H14 | 109.5° | 109.5° |
| H13 | C | H15 | 109.4° | 109.5° |
| H14 | C | H15 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C10 | C7 | N | 18.8° | 145.0° |
| O1 | C10 | O | C7 | 178.0° | 180.0° |
| O1 | C10 | C7 | C8 | 139.3° | 95.0° |
| O1 | C10 | C7 | C9 | 99.7° | 25.0° |
| O1 | C10 | O | H9 | 0.0° | 0.0° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | N | 178.8° | 179.7° |
| C5 | C6 | C1 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.9° | 0.0° |
| C5 | C6 | C1 | C | 175.1° | 180.0° |
| C5 | C6 | C1 | C2 | 0.5° | 0.1° |
| C5 | C4 | N | C3 | 179.7° | 179.7° |
| C5 | C4 | N | C7 | 90.6° | 172.9° |
| C4 | C5 | C6 | C1 | 0.5° | 0.0° |
| C5 | C4 | C3 | C2 | 1.4° | 0.0° |
| C4 | C5 | C6 | H2 | 179.5° | 180.0° |
| C5 | C4 | N | H10 | 30.8° | 7.2° |
| C5 | C4 | C3 | H11 | 178.7° | 179.9° |
| C4 | N | C7 | H10 | 121.4° | 179.9° |
| C4 | N | C7 | C10 | 168.4° | 175.1° |
| C4 | N | C7 | C8 | 69.7° | 64.8° |
| C4 | N | C7 | C9 | 49.9° | 55.1° |
| N | C4 | C3 | C2 | 178.4° | 179.7° |
| N | C4 | C5 | H1 | 1.1° | 0.2° |
| N | C4 | C3 | H11 | 1.6° | 0.3° |
| N | C7 | C10 | O | 159.4° | 35.0° |
| N | C7 | C10 | C8 | 120.5° | 120.0° |
| N | C7 | C10 | C9 | 118.5° | 120.0° |
| N | C7 | C8 | C9 | 118.7° | 120.0° |
| C7 | N | C4 | C3 | 89.7° | 6.8° |
| N | C7 | C8 | H3 | 180.0° | 50.7° |
| N | C7 | C8 | H4 | 60.0° | 69.4° |
| N | C7 | C8 | H5 | 60.0° | 170.7° |
| N | C7 | C9 | H6 | 180.0° | 172.3° |
| N | C7 | C9 | H7 | 60.0° | 67.7° |
| N | C7 | C9 | H8 | 60.0° | 52.3° |
| C6 | C1 | C | C2 | 175.5° | 180.0° |
| C6 | C1 | C2 | C3 | 1.0° | 0.1° |
| C1 | C6 | C5 | H1 | 179.5° | 179.9° |
| C6 | C1 | C2 | H12 | 179.1° | 180.0° |
| C6 | C1 | C | H13 | 87.7° | 90.0° |
| C6 | C1 | C | H14 | 152.3° | 150.0° |
| C6 | C1 | C | H15 | 32.3° | 30.0° |
| O | C10 | C7 | C8 | 38.9° | 85.0° |
| O | C10 | C7 | C9 | 82.2° | 155.0° |
| C10 | C7 | C8 | C9 | 120.4° | 120.0° |
| C10 | C7 | C8 | H3 | 59.1° | 170.7° |
| C10 | C7 | C8 | H4 | 179.1° | 50.7° |
| C10 | C7 | C8 | H5 | 60.9° | 69.3° |
| C10 | C7 | C9 | H6 | 60.8° | 67.7° |
| C10 | C7 | C9 | H7 | 59.2° | 52.3° |
| C10 | C7 | C9 | H8 | 179.2° | 172.3° |
| C7 | C10 | O | H9 | 178.0° | 180.0° |
| C10 | C7 | N | H10 | 70.2° | 5.0° |
| C7 | C8 | H3 | H4 | 120.0° | 120.0° |
| C7 | C8 | H3 | H5 | 120.0° | 120.0° |
| C7 | C8 | H4 | H5 | 120.0° | 120.0° |
| C8 | C7 | C9 | H6 | 61.1° | 52.3° |
| C8 | C7 | C9 | H7 | 178.9° | 172.3° |
| C8 | C7 | C9 | H8 | 58.9° | 67.7° |
| C8 | C7 | N | H10 | 51.7° | 115.1° |
| C4 | C3 | C2 | C1 | 1.4° | 0.1° |
| C4 | C3 | C2 | H11 | 180.0° | 179.9° |
| C3 | C4 | C5 | H1 | 179.1° | 179.9° |
| C3 | C4 | N | H10 | 149.0° | 173.1° |
| C4 | C3 | C2 | H12 | 178.6° | 180.0° |
| C9 | C7 | C8 | H3 | 61.3° | 69.3° |
| C9 | C7 | C8 | H4 | 58.7° | 170.7° |
| C9 | C7 | C8 | H5 | 178.7° | 50.7° |
| C7 | C9 | H6 | H7 | 120.0° | 120.0° |
| C7 | C9 | H6 | H8 | 120.0° | 120.0° |
| C7 | C9 | H7 | H8 | 120.0° | 120.0° |
| C9 | C7 | N | H10 | 171.2° | 125.0° |
| C | C1 | C2 | C3 | 174.7° | 180.0° |
| C | C1 | C6 | H2 | 4.9° | 0.0° |
| C | C1 | C2 | H12 | 5.3° | 0.0° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| C1 | C | H13 | H15 | 120.0° | 120.0° |
| C1 | C | H14 | H15 | 120.0° | 119.9° |
| C1 | C2 | C3 | H12 | 180.0° | 180.0° |
| C2 | C1 | C6 | H2 | 179.5° | 180.0° |
| C1 | C2 | C3 | H11 | 178.6° | 180.0° |
| C2 | C1 | C | H13 | 87.8° | 90.0° |
| C2 | C1 | C | H14 | 32.3° | 30.1° |
| C2 | C1 | C | H15 | 152.2° | 150.0° |
| H1 | C5 | C6 | H2 | 0.5° | 0.0° |
| H3 | C8 | H4 | H5 | 120.0° | 120.0° |
| H6 | C9 | H7 | H8 | 120.0° | 120.0° |
| H11 | C3 | C2 | H12 | 1.4° | 0.1° |
| H13 | C | H14 | H15 | 119.9° | 120.0° |
