A9K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C12 | sing | 1.36Å | 1.36Å | |
| N | C | sing | 1.47Å | 1.44Å | |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| CL | C5 | sing | 1.74Å | 1.73Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.49Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| N | H6 | sing | 1.01Å | 1.00Å | |
| N | H7 | sing | 1.01Å | 1.00Å | |
| O | H9 | sing | 0.97Å | 0.95Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C12 | C11 | 119.9° | 120.1° |
| O | C12 | C7 | 119.6° | 120.1° |
| C12 | O | H9 | 109.5° | 114.0° |
| N | C | C1 | 116.3° | 109.4° |
| N | C | H4 | 107.7° | 109.5° |
| N | C | H5 | 107.7° | 109.5° |
| C | N | H6 | 109.5° | 111.0° |
| C | N | H7 | 109.5° | 111.0° |
| C11 | C12 | C7 | 120.5° | 119.8° |
| C12 | C11 | C10 | 120.0° | 120.1° |
| C12 | C11 | H10 | 120.0° | 120.0° |
| C12 | C7 | C4 | 123.6° | 120.2° |
| C12 | C7 | C8 | 118.1° | 119.7° |
| CL | C5 | C6 | 118.2° | 120.1° |
| CL | C5 | C4 | 120.2° | 120.1° |
| C5 | C6 | C1 | 120.5° | 120.1° |
| C6 | C5 | C4 | 121.7° | 119.9° |
| C5 | C6 | H3 | 119.8° | 119.9° |
| C6 | C1 | C | 118.3° | 119.9° |
| C6 | C1 | C2 | 118.3° | 120.3° |
| C1 | C6 | H3 | 119.7° | 120.0° |
| C11 | C10 | C9 | 120.1° | 120.3° |
| C10 | C11 | H10 | 120.0° | 119.9° |
| C11 | C10 | H11 | 120.0° | 119.9° |
| C | C1 | C2 | 123.4° | 119.8° |
| C1 | C | H4 | 107.7° | 109.5° |
| C1 | C | H5 | 107.7° | 109.5° |
| C5 | C4 | C3 | 117.5° | 119.7° |
| C5 | C4 | C7 | 123.3° | 120.2° |
| C1 | C2 | C3 | 121.2° | 120.1° |
| C1 | C2 | H1 | 119.4° | 119.9° |
| C3 | C4 | C7 | 119.2° | 120.1° |
| C4 | C3 | C2 | 120.8° | 119.9° |
| C4 | C3 | H2 | 119.6° | 120.0° |
| C4 | C7 | C8 | 118.3° | 120.1° |
| C3 | C2 | H1 | 119.4° | 119.9° |
| C2 | C3 | H2 | 119.6° | 120.1° |
| C7 | C8 | C9 | 121.0° | 119.9° |
| C7 | C8 | H13 | 119.5° | 120.0° |
| C10 | C9 | C8 | 120.2° | 120.2° |
| C9 | C10 | H11 | 119.9° | 119.8° |
| C10 | C9 | H12 | 119.9° | 119.9° |
| C8 | C9 | H12 | 119.9° | 119.9° |
| C9 | C8 | H13 | 119.5° | 120.1° |
| H4 | C | H5 | 109.5° | 109.4° |
| H6 | N | H7 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C12 | C11 | C7 | 179.1° | 180.0° |
| O | C12 | C11 | C10 | 178.8° | 180.0° |
| O | C12 | C7 | C4 | 1.4° | 0.1° |
| O | C12 | C7 | C8 | 178.8° | 179.7° |
| O | C12 | C11 | H10 | 1.2° | 0.1° |
| N | C | C1 | C6 | 131.6° | 90.3° |
| N | C | C1 | H4 | 121.0° | 120.0° |
| N | C | C1 | H5 | 121.0° | 120.1° |
| N | C | C1 | C2 | 49.2° | 90.1° |
| N | C | H4 | H5 | 116.9° | 120.0° |
| C | N | H6 | H7 | 120.0° | 123.9° |
| C12 | C11 | C10 | H10 | 180.0° | 180.0° |
| C11 | C12 | C7 | C4 | 179.5° | 180.0° |
| C11 | C12 | C7 | C8 | 0.4° | 0.3° |
| C12 | C11 | C10 | C9 | 0.0° | 0.0° |
| C11 | C12 | O | H9 | 180.0° | 90.0° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C7 | C12 | C11 | C10 | 0.3° | 0.0° |
| C12 | C7 | C4 | C5 | 81.8° | 65.2° |
| C12 | C7 | C4 | C3 | 100.2° | 114.7° |
| C12 | C7 | C4 | C8 | 179.8° | 179.7° |
| C12 | C7 | C8 | C9 | 0.1° | 0.6° |
| C7 | C12 | O | H9 | 0.8° | 90.1° |
| C7 | C12 | C11 | H10 | 179.7° | 180.0° |
| C12 | C7 | C8 | H13 | 179.9° | 179.8° |
| CL | C5 | C6 | C4 | 178.5° | 179.9° |
| CL | C5 | C6 | C1 | 177.8° | 180.0° |
| CL | C5 | C4 | C3 | 177.0° | 180.0° |
| CL | C5 | C4 | C7 | 5.0° | 0.1° |
| CL | C5 | C6 | H3 | 2.3° | 0.1° |
| C5 | C6 | C1 | H3 | 180.0° | 179.9° |
| C5 | C6 | C1 | C | 178.6° | 179.8° |
| C5 | C6 | C1 | C2 | 0.6° | 0.1° |
| C6 | C5 | C4 | C3 | 1.5° | 0.1° |
| C6 | C5 | C4 | C7 | 176.6° | 180.0° |
| C6 | C1 | C | C2 | 179.1° | 179.6° |
| C1 | C6 | C5 | C4 | 0.7° | 0.1° |
| C6 | C1 | C2 | C3 | 1.1° | 0.1° |
| C6 | C1 | C2 | H1 | 179.0° | 180.0° |
| C6 | C1 | C | H4 | 10.6° | 29.7° |
| C6 | C1 | C | H5 | 107.3° | 149.6° |
| C11 | C10 | C9 | H11 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.3° | 0.4° |
| C11 | C10 | C9 | H12 | 179.7° | 180.0° |
| C | C1 | C2 | C3 | 178.1° | 179.7° |
| C | C1 | C2 | H1 | 1.9° | 0.3° |
| C | C1 | C6 | H3 | 1.4° | 0.3° |
| C1 | C | H4 | H5 | 116.9° | 120.0° |
| C1 | C | N | H6 | 180.0° | 180.0° |
| C1 | C | N | H7 | 60.0° | 56.1° |
| C5 | C4 | C3 | C7 | 178.1° | 179.9° |
| C5 | C4 | C3 | C2 | 1.0° | 0.0° |
| C5 | C4 | C7 | C8 | 98.4° | 115.1° |
| C5 | C4 | C3 | H2 | 179.0° | 180.0° |
| C4 | C5 | C6 | H3 | 179.3° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 179.7° | 180.0° |
| C2 | C1 | C6 | H3 | 179.4° | 180.0° |
| C2 | C1 | C | H4 | 170.2° | 150.0° |
| C2 | C1 | C | H5 | 71.8° | 30.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | C7 | C8 | 79.6° | 65.0° |
| C4 | C3 | C2 | H1 | 179.7° | 180.0° |
| C7 | C4 | C3 | C2 | 177.1° | 180.0° |
| C4 | C7 | C8 | C9 | 179.8° | 179.6° |
| C7 | C4 | C3 | H2 | 2.9° | 0.0° |
| C4 | C7 | C8 | H13 | 0.2° | 0.1° |
| C7 | C8 | C9 | C10 | 0.3° | 0.6° |
| C7 | C8 | C9 | H13 | 180.0° | 179.6° |
| C7 | C8 | C9 | H12 | 179.8° | 179.7° |
| C10 | C9 | C8 | H12 | 180.0° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C10 | C9 | C8 | H13 | 179.7° | 179.8° |
| C8 | C9 | C10 | H11 | 179.7° | 179.7° |
| H1 | C2 | C3 | H2 | 0.3° | 0.0° |
| H4 | C | N | H6 | 59.0° | 60.0° |
| H4 | C | N | H7 | 61.0° | 176.1° |
| H5 | C | N | H6 | 59.0° | 60.0° |
| H5 | C | N | H7 | 179.0° | 64.0° |
| H10 | C11 | C10 | H11 | 0.0° | 0.1° |
| H11 | C10 | C9 | H12 | 0.3° | 0.0° |
| H12 | C9 | C8 | H13 | 0.2° | 0.1° |
