A1IIB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.45Å | 1.47Å | |
| O02 | C03 | sing | 1.35Å | 1.38Å | |
| C03 | O09 | doub | 1.22Å | 1.26Å | |
| C03 | C04 | sing | 1.47Å | 1.39Å | |
| C04 | N08 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | doub | 1.37Å | 1.34Å | Aromatic |
| N08 | C07 | sing | 1.34Å | 1.34Å | Aromatic |
| C05 | N06 | sing | 1.33Å | 1.33Å | Aromatic |
| C07 | N06 | doub | 1.31Å | 1.37Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| N08 | H4 | sing | 0.97Å | 1.00Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 117.0° | 117.0° |
| O02 | C01 | H1 | 109.5° | 109.5° |
| O02 | C01 | H2 | 109.4° | 109.5° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| O02 | C03 | O09 | 121.1° | 120.0° |
| O02 | C03 | C04 | 117.3° | 120.0° |
| O09 | C03 | C04 | 121.6° | 120.0° |
| C03 | C04 | N08 | 131.8° | 126.9° |
| C03 | C04 | C05 | 120.0° | 126.8° |
| N08 | C04 | C05 | 108.1° | 106.3° |
| C04 | N08 | C07 | 105.9° | 107.1° |
| C04 | N08 | H4 | 127.0° | 126.5° |
| C04 | C05 | N06 | 109.3° | 107.8° |
| C04 | C05 | H7 | 125.3° | 126.1° |
| N08 | C07 | N06 | 109.7° | 109.2° |
| C07 | N08 | H4 | 127.1° | 126.5° |
| N08 | C07 | H5 | 125.1° | 125.4° |
| C05 | N06 | C07 | 106.9° | 109.7° |
| N06 | C05 | H7 | 125.4° | 126.1° |
| N06 | C07 | H5 | 125.2° | 125.4° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | O09 | 44.0° | 0.0° |
| C01 | O02 | C03 | C04 | 134.3° | 180.0° |
| O02 | C01 | H1 | H2 | 120.0° | 120.0° |
| O02 | C01 | H1 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| O02 | C03 | O09 | C04 | 178.2° | 180.0° |
| O02 | C03 | C04 | N08 | 6.7° | 0.0° |
| O02 | C03 | C04 | C05 | 175.4° | 179.6° |
| C03 | O02 | C01 | H1 | 180.0° | 60.1° |
| C03 | O02 | C01 | H2 | 60.0° | 180.0° |
| C03 | O02 | C01 | H3 | 60.0° | 60.0° |
| O09 | C03 | C04 | N08 | 171.5° | 180.0° |
| O09 | C03 | C04 | C05 | 6.4° | 0.3° |
| C03 | C04 | N08 | C05 | 178.1° | 179.7° |
| C03 | C04 | N08 | C07 | 176.7° | 180.0° |
| C03 | C04 | C05 | N06 | 178.6° | 179.9° |
| C03 | C04 | N08 | H4 | 3.3° | 0.1° |
| C03 | C04 | C05 | H7 | 1.4° | 0.0° |
| C04 | N08 | C07 | H4 | 180.0° | 180.0° |
| N08 | C04 | C05 | N06 | 0.3° | 0.4° |
| C04 | N08 | C07 | N06 | 2.5° | 0.0° |
| C04 | N08 | C07 | H5 | 177.5° | 180.0° |
| N08 | C04 | C05 | H7 | 179.7° | 179.8° |
| C05 | C04 | N08 | C07 | 1.4° | 0.2° |
| C04 | C05 | N06 | H7 | 180.0° | 179.8° |
| C04 | C05 | N06 | C07 | 1.8° | 0.4° |
| C05 | C04 | N08 | H4 | 178.7° | 179.8° |
| N08 | C07 | N06 | C05 | 2.7° | 0.3° |
| N08 | C07 | N06 | H5 | 180.0° | 180.0° |
| C05 | N06 | C07 | H5 | 177.3° | 179.8° |
| N06 | C07 | N08 | H4 | 177.5° | 180.0° |
| C07 | N06 | C05 | H7 | 178.2° | 179.8° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | N08 | C07 | H5 | 2.5° | 0.0° |
