9KH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.36Å | 1.35Å | |
| C2 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | O8 | sing | 1.36Å | 1.36Å | |
| C6 | N5 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | N5 | sing | 1.32Å | 1.35Å | Aromatic |
| C4 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | O13 | doub | 1.21Å | 1.27Å | |
| C12 | O14 | sing | 1.34Å | 1.26Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| O14 | H9 | sing | 0.97Å | 0.95Å | |
| O8 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C7 | 118.4° | 120.9° |
| O1 | C2 | C3 | 120.4° | 120.8° |
| C2 | O1 | H2 | 109.5° | 114.0° |
| C7 | C2 | C3 | 121.2° | 118.4° |
| C2 | C7 | C6 | 117.3° | 119.0° |
| C2 | C7 | H3 | 121.3° | 120.5° |
| C2 | C3 | C9 | 118.1° | 120.4° |
| C2 | C3 | C4 | 119.1° | 119.2° |
| C7 | C6 | O8 | 121.8° | 119.7° |
| C7 | C6 | N5 | 121.0° | 120.7° |
| C6 | C7 | H3 | 121.4° | 120.5° |
| C9 | C3 | C4 | 122.9° | 120.3° |
| C3 | C9 | H4 | 109.5° | 109.5° |
| C3 | C9 | H5 | 109.5° | 109.5° |
| C3 | C9 | H6 | 109.5° | 109.5° |
| C3 | C4 | N5 | 118.4° | 120.9° |
| C3 | C4 | C10 | 126.1° | 119.6° |
| O8 | C6 | N5 | 117.2° | 119.6° |
| C6 | O8 | H1 | 109.5° | 114.0° |
| C6 | N5 | C4 | 122.9° | 121.8° |
| N5 | C4 | C10 | 115.4° | 119.6° |
| C4 | C10 | C12 | 115.0° | 109.5° |
| C4 | C10 | H7 | 108.1° | 109.5° |
| C4 | C10 | H8 | 108.1° | 109.5° |
| C10 | C12 | O13 | 120.4° | 120.0° |
| C10 | C12 | O14 | 115.5° | 120.0° |
| C12 | C10 | H7 | 108.1° | 109.4° |
| C12 | C10 | H8 | 108.1° | 109.5° |
| O13 | C12 | O14 | 124.1° | 120.0° |
| C12 | O14 | H9 | 109.5° | 117.0° |
| H4 | C9 | H5 | 109.5° | 109.5° |
| H4 | C9 | H6 | 109.5° | 109.4° |
| H5 | C9 | H6 | 109.4° | 109.4° |
| H7 | C10 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C7 | C3 | 179.8° | 179.8° |
| O1 | C2 | C7 | C6 | 179.3° | 179.8° |
| O1 | C2 | C3 | C9 | 0.6° | 0.2° |
| O1 | C2 | C3 | C4 | 179.6° | 179.8° |
| O1 | C2 | C7 | H3 | 0.7° | 0.3° |
| C2 | C7 | C6 | H3 | 180.0° | 180.0° |
| C7 | C2 | C3 | C9 | 179.2° | 180.0° |
| C7 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | C7 | C6 | O8 | 179.2° | 179.9° |
| C2 | C7 | C6 | N5 | 1.0° | 0.0° |
| C7 | C2 | O1 | H2 | 180.0° | 89.9° |
| C3 | C2 | C7 | C6 | 0.9° | 0.0° |
| C2 | C3 | C9 | C4 | 179.0° | 180.0° |
| C2 | C3 | C4 | N5 | 1.1° | 0.0° |
| C2 | C3 | C4 | C10 | 179.9° | 180.0° |
| C3 | C2 | O1 | H2 | 0.2° | 90.3° |
| C3 | C2 | C7 | H3 | 179.1° | 180.0° |
| C2 | C3 | C9 | H4 | 89.5° | 90.0° |
| C2 | C3 | C9 | H5 | 150.4° | 150.0° |
| C2 | C3 | C9 | H6 | 30.5° | 30.0° |
| C7 | C6 | O8 | N5 | 179.8° | 179.9° |
| C7 | C6 | N5 | C4 | 0.1° | 0.1° |
| C7 | C6 | O8 | H1 | 179.8° | 90.0° |
| C9 | C3 | C4 | N5 | 179.9° | 180.0° |
| C9 | C3 | C4 | C10 | 1.2° | 0.0° |
| C3 | C9 | H4 | H5 | 120.0° | 120.1° |
| C3 | C9 | H4 | H6 | 120.0° | 120.0° |
| C3 | C9 | H5 | H6 | 120.0° | 120.0° |
| C3 | C4 | N5 | C6 | 1.0° | 0.1° |
| C3 | C4 | N5 | C10 | 178.9° | 179.9° |
| C3 | C4 | C10 | C12 | 67.9° | 90.0° |
| C4 | C3 | C9 | H4 | 89.5° | 90.0° |
| C4 | C3 | C9 | H5 | 30.6° | 30.0° |
| C4 | C3 | C9 | H6 | 150.5° | 150.0° |
| C3 | C4 | C10 | H7 | 171.3° | 150.0° |
| C3 | C4 | C10 | H8 | 53.0° | 30.0° |
| O8 | C6 | N5 | C4 | 179.9° | 180.0° |
| O8 | C6 | C7 | H3 | 0.8° | 0.1° |
| C6 | N5 | C4 | C10 | 179.9° | 180.0° |
| N5 | C6 | C7 | H3 | 179.0° | 180.0° |
| N5 | C6 | O8 | H1 | 0.0° | 90.1° |
| N5 | C4 | C10 | C12 | 113.3° | 90.0° |
| N5 | C4 | C10 | H7 | 7.5° | 29.9° |
| N5 | C4 | C10 | H8 | 125.9° | 150.0° |
| C4 | C10 | C12 | H7 | 120.8° | 120.0° |
| C4 | C10 | C12 | H8 | 120.8° | 120.0° |
| C4 | C10 | C12 | O13 | 37.7° | 0.0° |
| C4 | C10 | C12 | O14 | 142.6° | 180.0° |
| C4 | C10 | H7 | H8 | 117.5° | 120.0° |
| C10 | C12 | O13 | O14 | 179.7° | 180.0° |
| C12 | C10 | H7 | H8 | 117.5° | 120.0° |
| C10 | C12 | O14 | H9 | 179.7° | 180.0° |
| O13 | C12 | C10 | H7 | 83.1° | 120.0° |
| O13 | C12 | C10 | H8 | 158.5° | 120.0° |
| O13 | C12 | O14 | H9 | 0.0° | 0.1° |
| O14 | C12 | C10 | H7 | 96.7° | 60.0° |
| O14 | C12 | C10 | H8 | 21.7° | 60.0° |
| H4 | C9 | H5 | H6 | 120.0° | 119.9° |
