A1AA6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| O03 | C02 | sing | 1.45Å | 1.47Å | |
| O03 | C04 | sing | 1.35Å | 1.46Å | |
| N06 | C04 | sing | 1.35Å | 1.47Å | |
| N06 | C07 | sing | 1.40Å | 1.51Å | |
| C04 | O05 | doub | 1.22Å | 1.24Å | |
| C07 | C12 | doub | 1.39Å | 1.46Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | CL13 | sing | 1.74Å | 1.71Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | O03 | 108.7° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C01 | C02 | H021 | 109.7° | 109.5° |
| C01 | C02 | H022 | 109.7° | 109.4° |
| C02 | O03 | C04 | 115.4° | 117.0° |
| O03 | C02 | H021 | 109.7° | 109.5° |
| O03 | C02 | H022 | 109.6° | 109.5° |
| O03 | C04 | N06 | 116.1° | 120.0° |
| O03 | C04 | O05 | 117.5° | 120.0° |
| C04 | N06 | C07 | 121.6° | 120.0° |
| N06 | C04 | O05 | 126.4° | 120.0° |
| C04 | N06 | H061 | 119.2° | 120.0° |
| N06 | C07 | C12 | 121.6° | 120.1° |
| N06 | C07 | C08 | 122.6° | 120.0° |
| C07 | N06 | H061 | 119.2° | 120.0° |
| C12 | C07 | C08 | 115.7° | 119.9° |
| C07 | C12 | C11 | 119.5° | 119.9° |
| C07 | C12 | H121 | 120.2° | 120.1° |
| C07 | C08 | C09 | 122.5° | 119.9° |
| C07 | C08 | H081 | 118.8° | 120.1° |
| C12 | C11 | CL13 | 121.6° | 120.0° |
| C12 | C11 | C10 | 122.7° | 120.0° |
| C11 | C12 | H121 | 120.2° | 120.0° |
| C08 | C09 | C10 | 121.3° | 120.1° |
| C09 | C08 | H081 | 118.8° | 120.0° |
| C08 | C09 | H091 | 119.4° | 120.0° |
| CL13 | C11 | C10 | 115.7° | 120.0° |
| C11 | C10 | C09 | 118.3° | 120.2° |
| C11 | C10 | H101 | 120.9° | 119.9° |
| C09 | C10 | H101 | 120.8° | 120.0° |
| C10 | C09 | H091 | 119.4° | 120.0° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.4° | 109.5° |
| H021 | C02 | H022 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | O03 | H021 | 119.9° | 120.0° |
| C01 | C02 | O03 | H022 | 119.9° | 120.0° |
| C01 | C02 | O03 | C04 | 148.3° | 180.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C01 | C02 | H021 | H022 | 120.3° | 120.0° |
| C02 | O03 | C04 | N06 | 178.5° | 180.0° |
| C02 | O03 | C04 | O05 | 1.7° | 0.0° |
| O03 | C02 | C01 | H012 | 180.0° | 180.0° |
| O03 | C02 | C01 | H013 | 60.0° | 60.0° |
| O03 | C02 | C01 | H011 | 60.0° | 60.0° |
| O03 | C02 | H021 | H022 | 120.3° | 120.0° |
| O03 | C04 | N06 | O05 | 179.8° | 180.0° |
| O03 | C04 | N06 | C07 | 173.8° | 175.4° |
| C04 | O03 | C02 | H021 | 28.4° | 60.0° |
| C04 | O03 | C02 | H022 | 91.8° | 60.0° |
| O03 | C04 | N06 | H061 | 6.3° | 4.7° |
| C04 | N06 | C07 | H061 | 180.0° | 179.9° |
| C04 | N06 | C07 | C12 | 147.6° | 35.1° |
| C04 | N06 | C07 | C08 | 33.0° | 145.1° |
| C07 | N06 | C04 | O05 | 6.4° | 4.6° |
| N06 | C07 | C12 | C08 | 179.5° | 179.8° |
| N06 | C07 | C12 | C11 | 179.9° | 179.9° |
| N06 | C07 | C08 | C09 | 179.9° | 180.0° |
| N06 | C07 | C08 | H081 | 0.0° | 0.2° |
| N06 | C07 | C12 | H121 | 0.1° | 0.2° |
| O05 | C04 | N06 | H061 | 173.6° | 175.3° |
| C07 | C12 | C11 | H121 | 180.0° | 179.7° |
| C12 | C07 | C08 | C09 | 0.5° | 0.2° |
| C07 | C12 | C11 | CL13 | 179.7° | 180.0° |
| C07 | C12 | C11 | C10 | 0.3° | 0.0° |
| C12 | C07 | C08 | H081 | 179.5° | 180.0° |
| C12 | C07 | N06 | H061 | 32.5° | 144.8° |
| C08 | C07 | C12 | C11 | 0.4° | 0.2° |
| C07 | C08 | C09 | H081 | 180.0° | 179.8° |
| C07 | C08 | C09 | C10 | 0.3° | 0.1° |
| C07 | C08 | C09 | H091 | 179.7° | 180.0° |
| C08 | C07 | C12 | H121 | 179.6° | 179.9° |
| C08 | C07 | N06 | H061 | 147.0° | 35.0° |
| C12 | C11 | CL13 | C10 | 180.0° | 179.9° |
| C12 | C11 | C10 | C09 | 0.1° | 0.2° |
| C12 | C11 | C10 | H101 | 179.8° | 179.9° |
| C08 | C09 | C10 | C11 | 0.2° | 0.3° |
| C08 | C09 | C10 | H091 | 180.0° | 179.9° |
| C08 | C09 | C10 | H101 | 179.8° | 179.9° |
| CL13 | C11 | C10 | C09 | 179.9° | 179.7° |
| CL13 | C11 | C10 | H101 | 0.1° | 0.0° |
| CL13 | C11 | C12 | H121 | 0.3° | 0.3° |
| C11 | C10 | C09 | H101 | 180.0° | 179.7° |
| C11 | C10 | C09 | H091 | 179.8° | 179.8° |
| C10 | C11 | C12 | H121 | 179.7° | 179.7° |
| C10 | C09 | C08 | H081 | 179.6° | 179.7° |
| H101 | C10 | C09 | H091 | 0.2° | 0.1° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H012 | C01 | C02 | H021 | 60.1° | 60.0° |
| H012 | C01 | C02 | H022 | 60.1° | 60.0° |
| H013 | C01 | C02 | H021 | 59.9° | 60.1° |
| H013 | C01 | C02 | H022 | 179.9° | 180.0° |
| H011 | C01 | C02 | H021 | 179.9° | 179.9° |
| H011 | C01 | C02 | H022 | 59.9° | 60.0° |
| H081 | C08 | C09 | H091 | 0.4° | 0.2° |
