A1ABD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C10 | doub | 1.22Å | 1.28Å | |
| C10 | O11 | sing | 1.35Å | 1.29Å | |
| C10 | C07 | sing | 1.47Å | 1.53Å | |
| C06 | C07 | doub | 1.40Å | 1.41Å | Aromatic |
| C06 | C05 | sing | 1.37Å | 1.42Å | Aromatic |
| C07 | C08 | sing | 1.40Å | 1.42Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.44Å | Aromatic |
| C01 | C02 | sing | 1.53Å | 1.58Å | |
| C08 | C09 | doub | 1.37Å | 1.41Å | Aromatic |
| C04 | C09 | sing | 1.39Å | 1.43Å | Aromatic |
| C04 | N03 | sing | 1.39Å | 1.45Å | |
| C02 | N03 | sing | 1.47Å | 1.46Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| O11 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C10 | O11 | 122.6° | 119.9° |
| O12 | C10 | C07 | 118.3° | 120.0° |
| O11 | C10 | C07 | 119.0° | 120.1° |
| C10 | O11 | H1 | 109.5° | 117.0° |
| C10 | C07 | C06 | 123.5° | 120.1° |
| C10 | C07 | C08 | 121.7° | 120.1° |
| C07 | C06 | C05 | 123.4° | 119.9° |
| C06 | C07 | C08 | 114.8° | 119.8° |
| C07 | C06 | H061 | 118.3° | 120.0° |
| C06 | C05 | C04 | 121.7° | 120.1° |
| C06 | C05 | H051 | 119.1° | 120.0° |
| C05 | C06 | H061 | 118.3° | 120.0° |
| C07 | C08 | C09 | 122.7° | 119.9° |
| C07 | C08 | H081 | 118.6° | 120.1° |
| C05 | C04 | C09 | 114.2° | 120.1° |
| C05 | C04 | N03 | 123.4° | 119.9° |
| C04 | C05 | H051 | 119.1° | 120.0° |
| C01 | C02 | N03 | 113.3° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C01 | C02 | H021 | 108.5° | 109.5° |
| C01 | C02 | H022 | 108.5° | 109.4° |
| C08 | C09 | C04 | 123.1° | 120.1° |
| C09 | C08 | H081 | 118.7° | 120.0° |
| C08 | C09 | H091 | 118.4° | 120.0° |
| C09 | C04 | N03 | 122.4° | 119.9° |
| C04 | C09 | H091 | 118.4° | 120.0° |
| C04 | N03 | C02 | 124.8° | 120.0° |
| C04 | N03 | H031 | 105.5° | 120.1° |
| N03 | C02 | H021 | 108.5° | 109.5° |
| N03 | C02 | H022 | 108.5° | 109.4° |
| C02 | N03 | H031 | 105.5° | 120.0° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H021 | C02 | H022 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C10 | O11 | C07 | 179.2° | 179.8° |
| O12 | C10 | C07 | C06 | 28.3° | 0.2° |
| O12 | C10 | C07 | C08 | 150.9° | 179.7° |
| O12 | C10 | O11 | H1 | 0.0° | 0.2° |
| O11 | C10 | C07 | C06 | 152.4° | 180.0° |
| O11 | C10 | C07 | C08 | 28.3° | 0.1° |
| C10 | C07 | C06 | C08 | 179.3° | 179.9° |
| C10 | C07 | C06 | C05 | 179.7° | 179.9° |
| C10 | C07 | C08 | C09 | 179.8° | 179.9° |
| C10 | C07 | C06 | H061 | 0.3° | 0.1° |
| C10 | C07 | C08 | H081 | 0.2° | 0.0° |
| C07 | C10 | O11 | H1 | 179.2° | 180.0° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 0.1° | 0.0° |
| C06 | C07 | C08 | C09 | 0.5° | 0.0° |
| C07 | C06 | C05 | H051 | 179.8° | 180.0° |
| C06 | C07 | C08 | H081 | 179.5° | 180.0° |
| C05 | C06 | C07 | C08 | 0.4° | 0.0° |
| C06 | C05 | C04 | H051 | 180.0° | 180.0° |
| C06 | C05 | C04 | C09 | 0.1° | 0.0° |
| C06 | C05 | C04 | N03 | 179.8° | 179.7° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C07 | C08 | C09 | C04 | 0.3° | 0.0° |
| C08 | C07 | C06 | H061 | 179.6° | 180.0° |
| C07 | C08 | C09 | H091 | 179.7° | 179.7° |
| C05 | C04 | C09 | C08 | 0.0° | 0.0° |
| C05 | C04 | C09 | N03 | 179.7° | 179.7° |
| C05 | C04 | N03 | C02 | 1.5° | 0.3° |
| C04 | C05 | C06 | H061 | 179.9° | 180.0° |
| C05 | C04 | C09 | H091 | 180.0° | 179.7° |
| C05 | C04 | N03 | H031 | 123.6° | 179.7° |
| C01 | C02 | N03 | C04 | 66.2° | 180.0° |
| C01 | C02 | N03 | H021 | 120.6° | 120.0° |
| C01 | C02 | N03 | H022 | 120.6° | 119.9° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.1° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | C02 | H021 | H022 | 118.2° | 120.0° |
| C01 | C02 | N03 | H031 | 55.8° | 0.0° |
| C08 | C09 | C04 | H091 | 180.0° | 179.8° |
| C08 | C09 | C04 | N03 | 179.7° | 179.7° |
| C09 | C04 | N03 | C02 | 178.2° | 180.0° |
| C09 | C04 | C05 | H051 | 179.9° | 180.0° |
| C04 | C09 | C08 | H081 | 179.7° | 180.0° |
| C09 | C04 | N03 | H031 | 56.1° | 0.0° |
| C04 | N03 | C02 | H031 | 122.1° | 180.0° |
| C04 | N03 | C02 | H021 | 54.3° | 60.0° |
| C04 | N03 | C02 | H022 | 173.2° | 60.1° |
| N03 | C04 | C05 | H051 | 0.2° | 0.3° |
| N03 | C04 | C09 | H091 | 0.3° | 0.1° |
| N03 | C02 | C01 | H013 | 180.0° | 60.0° |
| N03 | C02 | C01 | H011 | 60.0° | 180.0° |
| N03 | C02 | C01 | H012 | 60.0° | 60.1° |
| N03 | C02 | H021 | H022 | 118.3° | 120.0° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H013 | C01 | C02 | H021 | 59.4° | 180.0° |
| H013 | C01 | C02 | H022 | 59.4° | 59.9° |
| H011 | C01 | C02 | H021 | 60.6° | 60.0° |
| H011 | C01 | C02 | H022 | 179.4° | 60.0° |
| H012 | C01 | C02 | H021 | 179.4° | 60.0° |
| H012 | C01 | C02 | H022 | 60.6° | 180.0° |
| H021 | C02 | N03 | H031 | 176.4° | 120.0° |
| H022 | C02 | N03 | H031 | 64.7° | 120.0° |
| H051 | C05 | C06 | H061 | 0.2° | 0.0° |
| H081 | C08 | C09 | H091 | 0.3° | 0.3° |
