A1AA8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N11 | C09 | sing | 1.35Å | 1.38Å | |
| S02 | C03 | sing | 1.76Å | 1.82Å | |
| S02 | C01 | sing | 1.81Å | 1.83Å | |
| C09 | C08 | sing | 1.47Å | 1.49Å | |
| C09 | O10 | doub | 1.22Å | 1.26Å | |
| C03 | C08 | doub | 1.41Å | 1.46Å | Aromatic |
| C03 | N04 | sing | 1.32Å | 1.37Å | Aromatic |
| C08 | C07 | sing | 1.40Å | 1.41Å | Aromatic |
| N04 | C05 | doub | 1.32Å | 1.37Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.42Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.41Å | Aromatic |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| N11 | H112 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N11 | C09 | C08 | 125.8° | 120.0° |
| N11 | C09 | O10 | 113.0° | 120.0° |
| C09 | N11 | H111 | 120.0° | 120.1° |
| C09 | N11 | H112 | 120.0° | 120.0° |
| C03 | S02 | C01 | 112.5° | 100.0° |
| S02 | C03 | C08 | 120.7° | 119.8° |
| S02 | C03 | N04 | 116.9° | 119.8° |
| S02 | C01 | H011 | 109.5° | 109.5° |
| S02 | C01 | H012 | 109.5° | 109.5° |
| S02 | C01 | H013 | 109.5° | 109.5° |
| C08 | C09 | O10 | 121.1° | 120.0° |
| C09 | C08 | C03 | 126.6° | 120.6° |
| C09 | C08 | C07 | 117.5° | 120.6° |
| C08 | C03 | N04 | 122.4° | 120.3° |
| C03 | C08 | C07 | 115.9° | 118.8° |
| C03 | N04 | C05 | 119.2° | 121.8° |
| C08 | C07 | C06 | 122.3° | 118.4° |
| C08 | C07 | H071 | 118.9° | 120.8° |
| N04 | C05 | C06 | 122.6° | 121.2° |
| N04 | C05 | H051 | 118.7° | 119.5° |
| C07 | C06 | C05 | 117.7° | 119.6° |
| C07 | C06 | H061 | 121.1° | 120.2° |
| C06 | C07 | H071 | 118.9° | 120.8° |
| C06 | C05 | H051 | 118.7° | 119.4° |
| C05 | C06 | H061 | 121.2° | 120.2° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H011 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H111 | N11 | H112 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N11 | C09 | C08 | O10 | 179.0° | 180.0° |
| N11 | C09 | C08 | C03 | 54.1° | 180.0° |
| N11 | C09 | C08 | C07 | 125.8° | 0.1° |
| C09 | N11 | H111 | H112 | 180.0° | 179.9° |
| S02 | C03 | C08 | C09 | 0.0° | 0.3° |
| S02 | C03 | C08 | N04 | 179.5° | 179.7° |
| S02 | C03 | C08 | C07 | 179.8° | 179.8° |
| S02 | C03 | N04 | C05 | 179.9° | 179.8° |
| C03 | S02 | C01 | H011 | 180.0° | 180.0° |
| C03 | S02 | C01 | H012 | 60.0° | 60.0° |
| C03 | S02 | C01 | H013 | 60.0° | 60.0° |
| C01 | S02 | C03 | C08 | 157.2° | 180.0° |
| C01 | S02 | C03 | N04 | 23.3° | 0.3° |
| S02 | C01 | H011 | H012 | 120.0° | 120.0° |
| S02 | C01 | H011 | H013 | 120.0° | 120.0° |
| S02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C09 | C08 | C03 | C07 | 179.9° | 179.9° |
| C09 | C08 | C03 | N04 | 179.5° | 180.0° |
| C09 | C08 | C07 | C06 | 180.0° | 180.0° |
| C09 | C08 | C07 | H071 | 0.1° | 0.1° |
| C08 | C09 | N11 | H111 | 179.1° | 0.1° |
| C08 | C09 | N11 | H112 | 0.9° | 180.0° |
| O10 | C09 | C08 | C03 | 125.0° | 0.0° |
| O10 | C09 | C08 | C07 | 55.2° | 179.9° |
| O10 | C09 | N11 | H111 | 0.0° | 180.0° |
| O10 | C09 | N11 | H112 | 180.0° | 0.1° |
| C08 | C03 | N04 | C05 | 0.4° | 0.0° |
| C03 | C08 | C07 | C06 | 0.2° | 0.0° |
| C03 | C08 | C07 | H071 | 179.8° | 180.0° |
| N04 | C03 | C08 | C07 | 0.4° | 0.0° |
| C03 | N04 | C05 | C06 | 0.1° | 0.0° |
| C03 | N04 | C05 | H051 | 179.9° | 180.0° |
| C08 | C07 | C06 | H071 | 180.0° | 179.9° |
| C08 | C07 | C06 | C05 | 0.6° | 0.0° |
| C08 | C07 | C06 | H061 | 179.4° | 179.9° |
| N04 | C05 | C06 | C07 | 0.6° | 0.0° |
| N04 | C05 | C06 | H051 | 180.0° | 180.0° |
| N04 | C05 | C06 | H061 | 179.4° | 179.9° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C07 | C06 | C05 | H051 | 179.4° | 180.0° |
| C05 | C06 | C07 | H071 | 179.4° | 180.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H051 | C05 | C06 | H061 | 0.6° | 0.0° |
| H061 | C06 | C07 | H071 | 0.7° | 0.0° |
