A9B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N2 | sing | 1.37Å | 1.40Å | |
| N1 | C11 | sing | 1.35Å | 1.34Å | |
| O2 | C11 | doub | 1.22Å | 1.23Å | |
| C11 | C10 | sing | 1.47Å | 1.47Å | |
| C10 | C9 | doub | 1.38Å | 1.35Å | Aromatic |
| C10 | O1 | sing | 1.35Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| O1 | C7 | sing | 1.34Å | 1.37Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.36Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.46Å | |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | CL1 | sing | 1.74Å | 1.74Å | |
| C9 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N2 | H8 | sing | 1.01Å | 1.00Å | |
| N2 | H9 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | N1 | C11 | 122.8° | 120.0° |
| N2 | N1 | H7 | 118.6° | 120.0° |
| N1 | N2 | H8 | 109.5° | 111.0° |
| N1 | N2 | H9 | 109.5° | 111.0° |
| N1 | C11 | O2 | 122.3° | 120.1° |
| N1 | C11 | C10 | 116.2° | 120.0° |
| C11 | N1 | H7 | 118.6° | 120.0° |
| O2 | C11 | C10 | 121.4° | 119.9° |
| C11 | C10 | C9 | 135.1° | 126.0° |
| C11 | C10 | O1 | 115.0° | 125.9° |
| C9 | C10 | O1 | 109.8° | 108.1° |
| C10 | C9 | C8 | 106.5° | 106.8° |
| C10 | C9 | H1 | 126.7° | 126.6° |
| C10 | O1 | C7 | 106.6° | 109.3° |
| C9 | C8 | C7 | 108.5° | 107.1° |
| C8 | C9 | H1 | 126.7° | 126.7° |
| C9 | C8 | H2 | 125.7° | 126.4° |
| O1 | C7 | C8 | 108.5° | 108.7° |
| O1 | C7 | C6 | 116.9° | 125.6° |
| C8 | C7 | C6 | 134.6° | 125.6° |
| C7 | C8 | H2 | 125.8° | 126.5° |
| C7 | C6 | C5 | 120.5° | 120.1° |
| C7 | C6 | C1 | 120.7° | 120.2° |
| C6 | C5 | C4 | 120.6° | 119.8° |
| C5 | C6 | C1 | 118.8° | 119.7° |
| C6 | C5 | H4 | 119.7° | 120.1° |
| C5 | C4 | C3 | 119.4° | 120.2° |
| C5 | C4 | H3 | 120.3° | 119.9° |
| C4 | C5 | H4 | 119.7° | 120.1° |
| C6 | C1 | C2 | 120.8° | 119.9° |
| C6 | C1 | H6 | 119.6° | 120.1° |
| C4 | C3 | C2 | 121.2° | 120.3° |
| C4 | C3 | CL1 | 119.6° | 119.9° |
| C3 | C4 | H3 | 120.3° | 119.9° |
| C1 | C2 | C3 | 119.2° | 120.2° |
| C1 | C2 | H5 | 120.4° | 119.9° |
| C2 | C1 | H6 | 119.6° | 120.0° |
| C2 | C3 | CL1 | 119.3° | 119.8° |
| C3 | C2 | H5 | 120.4° | 119.9° |
| H8 | N2 | H9 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | N1 | C11 | H7 | 180.0° | 180.0° |
| N2 | N1 | C11 | O2 | 173.3° | 0.2° |
| N2 | N1 | C11 | C10 | 6.6° | 180.0° |
| N1 | N2 | H8 | H9 | 120.0° | 123.9° |
| N1 | C11 | O2 | C10 | 179.8° | 179.8° |
| N1 | C11 | C10 | C9 | 4.7° | 179.7° |
| N1 | C11 | C10 | O1 | 175.5° | 0.5° |
| C11 | N1 | N2 | H8 | 180.0° | 180.0° |
| C11 | N1 | N2 | H9 | 60.0° | 56.1° |
| O2 | C11 | C10 | C9 | 175.4° | 0.1° |
| O2 | C11 | C10 | O1 | 4.4° | 179.7° |
| O2 | C11 | N1 | H7 | 6.7° | 179.8° |
| C11 | C10 | C9 | O1 | 179.8° | 179.8° |
| C11 | C10 | C9 | C8 | 179.9° | 180.0° |
| C11 | C10 | O1 | C7 | 180.0° | 179.9° |
| C11 | C10 | C9 | H1 | 0.0° | 0.0° |
| C10 | C11 | N1 | H7 | 173.4° | 0.0° |
| C10 | C9 | C8 | H1 | 180.0° | 180.0° |
| C9 | C10 | O1 | C7 | 0.2° | 0.3° |
| C10 | C9 | C8 | C7 | 0.0° | 0.0° |
| C10 | C9 | C8 | H2 | 180.0° | 179.9° |
| O1 | C10 | C9 | C8 | 0.1° | 0.2° |
| C10 | O1 | C7 | C8 | 0.2° | 0.3° |
| C10 | O1 | C7 | C6 | 179.7° | 179.9° |
| O1 | C10 | C9 | H1 | 179.9° | 179.8° |
| C9 | C8 | C7 | O1 | 0.1° | 0.2° |
| C9 | C8 | C7 | H2 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 179.7° | 180.0° |
| O1 | C7 | C8 | C6 | 179.8° | 179.8° |
| O1 | C7 | C6 | C5 | 0.3° | 0.2° |
| O1 | C7 | C6 | C1 | 179.9° | 179.8° |
| O1 | C7 | C8 | H2 | 179.9° | 179.7° |
| C8 | C7 | C6 | C5 | 179.5° | 180.0° |
| C8 | C7 | C6 | C1 | 0.1° | 0.0° |
| C7 | C8 | C9 | H1 | 180.0° | 180.0° |
| C7 | C6 | C5 | C1 | 179.6° | 180.0° |
| C7 | C6 | C5 | C4 | 179.8° | 180.0° |
| C7 | C6 | C1 | C2 | 179.8° | 179.7° |
| C6 | C7 | C8 | H2 | 0.3° | 0.1° |
| C7 | C6 | C5 | H4 | 0.2° | 0.0° |
| C7 | C6 | C1 | H6 | 0.2° | 0.1° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C5 | C6 | C1 | C2 | 0.2° | 0.3° |
| C6 | C5 | C4 | H3 | 180.0° | 179.7° |
| C5 | C6 | C1 | H6 | 179.8° | 179.9° |
| C4 | C5 | C6 | C1 | 0.2° | 0.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.1° | 0.2° |
| C5 | C4 | C3 | CL1 | 179.9° | 179.7° |
| C6 | C1 | C2 | H6 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 0.1° | 0.5° |
| C1 | C6 | C5 | H4 | 179.8° | 180.0° |
| C6 | C1 | C2 | H5 | 179.8° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.5° |
| C4 | C3 | C2 | CL1 | 180.0° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C4 | C3 | C2 | H5 | 180.0° | 179.9° |
| C1 | C2 | C3 | H5 | 180.0° | 179.5° |
| C1 | C2 | C3 | CL1 | 180.0° | 179.4° |
| C2 | C3 | C4 | H3 | 179.9° | 179.9° |
| C3 | C2 | C1 | H6 | 179.9° | 179.8° |
| CL1 | C3 | C4 | H3 | 0.1° | 0.1° |
| CL1 | C3 | C2 | H5 | 0.0° | 0.1° |
| H1 | C9 | C8 | H2 | 0.0° | 0.1° |
| H3 | C4 | C5 | H4 | 0.0° | 0.3° |
| H5 | C2 | C1 | H6 | 0.1° | 0.3° |
| H7 | N1 | N2 | H8 | 0.0° | 0.0° |
| H7 | N1 | N2 | H9 | 120.0° | 124.0° |
