9R5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N13 | C12 | sing | 1.47Å | 1.46Å | |
| C9 | C12 | sing | 1.53Å | 1.52Å | |
| C9 | O10 | sing | 1.43Å | 1.44Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| O10 | C5 | sing | 1.36Å | 1.38Å | |
| C8 | O7 | sing | 1.43Å | 1.46Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| O7 | C6 | sing | 1.36Å | 1.38Å | |
| C6 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | CL | sing | 1.74Å | 1.75Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| N13 | H9 | sing | 1.01Å | 1.00Å | |
| N13 | H10 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N13 | C12 | C9 | 108.9° | 109.5° |
| N13 | C12 | H4 | 109.6° | 109.5° |
| N13 | C12 | H5 | 109.6° | 109.4° |
| C12 | N13 | H9 | 109.5° | 111.0° |
| C12 | N13 | H10 | 109.5° | 111.0° |
| C12 | C9 | O10 | 104.6° | 109.7° |
| C12 | C9 | C8 | 111.0° | 110.2° |
| C9 | C12 | H4 | 109.6° | 109.5° |
| C9 | C12 | H5 | 109.6° | 109.5° |
| C12 | C9 | H8 | 109.1° | 109.7° |
| O10 | C9 | C8 | 112.9° | 108.5° |
| C9 | O10 | C5 | 118.5° | 116.9° |
| O10 | C9 | H8 | 110.0° | 109.7° |
| C9 | C8 | O7 | 111.6° | 108.2° |
| C9 | C8 | H6 | 108.9° | 109.7° |
| C9 | C8 | H7 | 108.9° | 109.8° |
| C8 | C9 | H8 | 109.2° | 109.0° |
| O10 | C5 | C4 | 120.7° | 119.4° |
| O10 | C5 | C6 | 118.9° | 120.8° |
| C8 | O7 | C6 | 120.7° | 116.7° |
| O7 | C8 | H6 | 108.9° | 109.7° |
| O7 | C8 | H7 | 109.0° | 109.7° |
| C4 | C5 | C6 | 120.4° | 119.8° |
| C5 | C4 | C1 | 119.8° | 120.1° |
| C5 | C4 | H3 | 120.1° | 120.0° |
| C5 | C6 | O7 | 121.5° | 120.8° |
| C5 | C6 | C3 | 119.9° | 119.8° |
| C4 | C1 | C2 | 119.2° | 120.1° |
| C4 | C1 | H1 | 120.4° | 120.0° |
| C1 | C4 | H3 | 120.1° | 119.9° |
| O7 | C6 | C3 | 118.5° | 119.4° |
| C6 | C3 | C2 | 118.8° | 120.1° |
| C6 | C3 | H2 | 120.6° | 120.0° |
| C1 | C2 | C3 | 121.8° | 120.1° |
| C1 | C2 | CL | 118.9° | 119.9° |
| C2 | C1 | H1 | 120.4° | 120.0° |
| C3 | C2 | CL | 119.4° | 120.0° |
| C2 | C3 | H2 | 120.6° | 119.9° |
| H4 | C12 | H5 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.8° |
| H9 | N13 | H10 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N13 | C12 | C9 | H4 | 119.9° | 120.0° |
| N13 | C12 | C9 | H5 | 119.9° | 120.0° |
| N13 | C12 | C9 | O10 | 64.1° | 65.0° |
| N13 | C12 | C9 | C8 | 173.9° | 175.6° |
| N13 | C12 | H4 | H5 | 120.2° | 120.0° |
| N13 | C12 | C9 | H8 | 53.6° | 55.6° |
| C12 | N13 | H9 | H10 | 120.0° | 124.0° |
| C12 | C9 | O10 | C8 | 120.8° | 120.5° |
| C12 | C9 | O10 | H8 | 117.0° | 120.6° |
| C12 | C9 | C8 | H8 | 120.2° | 120.4° |
| C12 | C9 | O10 | C5 | 77.7° | 165.9° |
| C12 | C9 | C8 | O7 | 74.5° | 179.6° |
| C9 | C12 | H4 | H5 | 120.3° | 120.0° |
| C12 | C9 | C8 | H6 | 45.8° | 60.8° |
| C12 | C9 | C8 | H7 | 165.2° | 59.9° |
| C9 | C12 | N13 | H9 | 180.0° | 179.9° |
| C9 | C12 | N13 | H10 | 60.0° | 56.0° |
| O10 | C9 | C8 | H8 | 122.7° | 119.5° |
| O10 | C9 | C8 | O7 | 42.6° | 59.4° |
| C9 | O10 | C5 | C4 | 156.5° | 163.3° |
| C9 | O10 | C5 | C6 | 24.7° | 16.4° |
| O10 | C9 | C12 | H4 | 55.8° | 175.0° |
| O10 | C9 | C12 | H5 | 176.0° | 55.0° |
| O10 | C9 | C8 | H6 | 162.9° | 179.1° |
| O10 | C9 | C8 | H7 | 77.7° | 60.3° |
| C8 | C9 | O10 | C5 | 43.0° | 45.5° |
| C9 | C8 | O7 | H6 | 120.3° | 119.6° |
| C9 | C8 | O7 | H7 | 120.3° | 119.8° |
| C9 | C8 | O7 | C6 | 27.5° | 46.3° |
| C8 | C9 | C12 | H4 | 66.2° | 55.6° |
| C8 | C9 | C12 | H5 | 54.0° | 64.5° |
| C9 | C8 | H6 | H7 | 119.0° | 120.7° |
| O10 | C5 | C4 | C6 | 178.8° | 179.7° |
| O10 | C5 | C4 | C1 | 176.5° | 179.7° |
| O10 | C5 | C6 | O7 | 6.9° | 0.1° |
| O10 | C5 | C6 | C3 | 177.2° | 179.4° |
| O10 | C5 | C4 | H3 | 3.4° | 0.3° |
| C5 | O10 | C9 | H8 | 165.2° | 73.5° |
| C8 | O7 | C6 | C5 | 9.6° | 17.5° |
| C8 | O7 | C6 | C3 | 174.4° | 162.0° |
| O7 | C8 | H6 | H7 | 119.0° | 120.6° |
| O7 | C8 | C9 | H8 | 165.3° | 60.0° |
| C5 | C4 | C1 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | O7 | 174.3° | 179.6° |
| C4 | C5 | C6 | C3 | 1.6° | 0.9° |
| C5 | C4 | C1 | C2 | 1.7° | 0.0° |
| C5 | C4 | C1 | H1 | 178.3° | 179.8° |
| C6 | C5 | C4 | C1 | 2.3° | 0.6° |
| C5 | C6 | O7 | C3 | 176.0° | 179.5° |
| C5 | C6 | C3 | C2 | 0.4° | 0.6° |
| C5 | C6 | C3 | H2 | 179.5° | 179.4° |
| C6 | C5 | C4 | H3 | 177.8° | 179.4° |
| C4 | C1 | C2 | H1 | 180.0° | 179.8° |
| C4 | C1 | C2 | C3 | 0.5° | 0.3° |
| C4 | C1 | C2 | CL | 179.4° | 179.7° |
| O7 | C6 | C3 | C2 | 175.6° | 179.9° |
| O7 | C6 | C3 | H2 | 4.4° | 0.1° |
| C6 | O7 | C8 | H6 | 147.9° | 166.0° |
| C6 | O7 | C8 | H7 | 92.8° | 73.4° |
| C6 | C3 | C2 | C1 | 0.1° | 0.0° |
| C6 | C3 | C2 | H2 | 180.0° | 180.0° |
| C6 | C3 | C2 | CL | 180.0° | 180.0° |
| C1 | C2 | C3 | CL | 179.9° | 179.9° |
| C1 | C2 | C3 | H2 | 179.9° | 180.0° |
| C2 | C1 | C4 | H3 | 178.3° | 179.9° |
| C3 | C2 | C1 | H1 | 179.5° | 179.9° |
| CL | C2 | C1 | H1 | 0.6° | 0.0° |
| CL | C2 | C3 | H2 | 0.0° | 0.1° |
| H1 | C1 | C4 | H3 | 1.6° | 0.2° |
| H4 | C12 | C9 | H8 | 173.5° | 64.4° |
| H4 | C12 | N13 | H9 | 60.1° | 60.0° |
| H4 | C12 | N13 | H10 | 59.9° | 176.1° |
| H5 | C12 | C9 | H8 | 66.3° | 175.6° |
| H5 | C12 | N13 | H9 | 60.1° | 60.0° |
| H5 | C12 | N13 | H10 | 179.9° | 63.9° |
| H6 | C8 | C9 | H8 | 74.4° | 59.6° |
| H7 | C8 | C9 | H8 | 45.0° | 179.7° |
