A1D67
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S01 | C06 | sing | 1.76Å | 1.51Å | Aromatic |
| S01 | C10 | sing | 1.71Å | 1.54Å | Aromatic |
| N02 | C08 | sing | 1.32Å | 1.57Å | Aromatic |
| N02 | C10 | doub | 1.30Å | 1.42Å | Aromatic |
| N03 | C07 | sing | 1.47Å | 1.45Å | |
| N04 | C10 | sing | 1.39Å | 1.45Å | |
| C05 | C06 | sing | 1.51Å | 1.53Å | |
| C05 | C07 | sing | 1.53Å | 1.52Å | |
| C06 | C08 | doub | 1.33Å | 1.44Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.52Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C09 | H093 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| N03 | H1 | sing | 1.01Å | 1.00Å | |
| N03 | H032 | sing | 1.01Å | 1.00Å | |
| N04 | H041 | sing | 0.97Å | 1.00Å | |
| N04 | H042 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | S01 | C10 | 107.7° | 90.4° |
| S01 | C06 | C05 | 126.3° | 126.0° |
| S01 | C06 | C08 | 107.8° | 108.1° |
| S01 | C10 | N02 | 108.1° | 110.1° |
| S01 | C10 | N04 | 126.1° | 125.0° |
| C08 | N02 | C10 | 108.1° | 116.9° |
| N02 | C08 | C06 | 108.3° | 114.6° |
| N02 | C08 | C09 | 125.7° | 122.7° |
| N02 | C10 | N04 | 125.8° | 124.9° |
| N03 | C07 | C05 | 108.6° | 109.5° |
| N03 | C07 | H072 | 109.7° | 109.4° |
| N03 | C07 | H071 | 109.7° | 109.5° |
| C07 | N03 | H1 | 109.5° | 111.0° |
| C07 | N03 | H032 | 109.5° | 111.0° |
| C10 | N04 | H041 | 109.5° | 120.1° |
| C10 | N04 | H042 | 109.5° | 120.0° |
| C06 | C05 | C07 | 110.1° | 109.5° |
| C05 | C06 | C08 | 125.9° | 126.0° |
| C06 | C05 | H052 | 109.3° | 109.5° |
| C06 | C05 | H051 | 109.3° | 109.5° |
| C07 | C05 | H052 | 109.3° | 109.4° |
| C07 | C05 | H051 | 109.3° | 109.5° |
| C05 | C07 | H072 | 109.7° | 109.5° |
| C05 | C07 | H071 | 109.7° | 109.5° |
| C06 | C08 | C09 | 126.1° | 122.7° |
| C08 | C09 | H093 | 109.5° | 109.5° |
| C08 | C09 | H092 | 109.5° | 109.4° |
| C08 | C09 | H091 | 109.4° | 109.5° |
| H052 | C05 | H051 | 109.5° | 109.4° |
| H072 | C07 | H071 | 109.4° | 109.5° |
| H093 | C09 | H092 | 109.5° | 109.5° |
| H093 | C09 | H091 | 109.5° | 109.5° |
| H092 | C09 | H091 | 109.5° | 109.5° |
| H1 | N03 | H032 | 109.5° | 111.0° |
| H041 | N04 | H042 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S01 | C06 | C08 | N02 | 0.0° | 0.3° |
| C06 | S01 | C10 | N02 | 0.0° | 0.4° |
| C06 | S01 | C10 | N04 | 179.9° | 180.0° |
| S01 | C06 | C05 | C08 | 179.8° | 179.7° |
| S01 | C06 | C05 | C07 | 49.9° | 90.3° |
| S01 | C06 | C08 | C09 | 180.0° | 179.7° |
| S01 | C06 | C05 | H052 | 70.2° | 29.7° |
| S01 | C06 | C05 | H051 | 170.0° | 149.7° |
| S01 | C10 | N02 | C08 | 0.0° | 0.3° |
| S01 | C10 | N02 | N04 | 179.9° | 179.7° |
| C10 | S01 | C06 | C05 | 179.9° | 179.9° |
| C10 | S01 | C06 | C08 | 0.0° | 0.4° |
| S01 | C10 | N04 | H041 | 0.0° | 179.7° |
| S01 | C10 | N04 | H042 | 120.0° | 0.3° |
| C08 | N02 | C10 | N04 | 179.9° | 179.9° |
| N02 | C08 | C06 | C05 | 179.9° | 180.0° |
| N02 | C08 | C06 | C09 | 180.0° | 180.0° |
| N02 | C08 | C09 | H093 | 0.0° | 90.0° |
| N02 | C08 | C09 | H092 | 120.0° | 30.0° |
| N02 | C08 | C09 | H091 | 120.0° | 150.0° |
| C10 | N02 | C08 | C06 | 0.0° | 0.0° |
| C10 | N02 | C08 | C09 | 180.0° | 180.0° |
| N02 | C10 | N04 | H041 | 179.9° | 0.1° |
| N02 | C10 | N04 | H042 | 59.9° | 180.0° |
| N03 | C07 | C05 | C06 | 164.2° | 180.0° |
| N03 | C07 | C05 | H072 | 119.9° | 119.9° |
| N03 | C07 | C05 | H071 | 119.9° | 120.1° |
| N03 | C07 | C05 | H052 | 75.7° | 60.0° |
| N03 | C07 | C05 | H051 | 44.1° | 59.9° |
| N03 | C07 | H072 | H071 | 120.4° | 120.0° |
| C07 | N03 | H1 | H032 | 120.0° | 124.0° |
| C10 | N04 | H041 | H042 | 120.0° | 180.0° |
| C06 | C05 | C07 | H052 | 120.1° | 120.0° |
| C06 | C05 | C07 | H051 | 120.1° | 120.0° |
| C05 | C06 | C08 | C09 | 0.1° | 0.0° |
| C06 | C05 | H052 | H051 | 119.7° | 120.0° |
| C06 | C05 | C07 | H072 | 75.9° | 60.1° |
| C06 | C05 | C07 | H071 | 44.3° | 60.0° |
| C07 | C05 | C06 | C08 | 130.3° | 90.0° |
| C07 | C05 | H052 | H051 | 119.7° | 120.0° |
| C05 | C07 | H072 | H071 | 120.4° | 120.0° |
| C05 | C07 | N03 | H1 | 180.0° | 56.0° |
| C05 | C07 | N03 | H032 | 60.0° | 180.0° |
| C08 | C06 | C05 | H052 | 109.6° | 150.0° |
| C08 | C06 | C05 | H051 | 10.2° | 30.0° |
| C06 | C08 | C09 | H093 | 180.0° | 90.0° |
| C06 | C08 | C09 | H092 | 60.0° | 150.0° |
| C06 | C08 | C09 | H091 | 60.0° | 30.0° |
| C08 | C09 | H093 | H092 | 120.0° | 120.0° |
| C08 | C09 | H093 | H091 | 120.0° | 120.0° |
| C08 | C09 | H092 | H091 | 120.0° | 120.0° |
| H052 | C05 | C07 | H072 | 44.1° | 179.9° |
| H052 | C05 | C07 | H071 | 164.4° | 60.1° |
| H051 | C05 | C07 | H072 | 163.9° | 60.0° |
| H051 | C05 | C07 | H071 | 75.8° | 180.0° |
| H072 | C07 | N03 | H1 | 60.2° | 64.0° |
| H072 | C07 | N03 | H032 | 59.9° | 60.1° |
| H071 | C07 | N03 | H1 | 60.1° | 176.0° |
| H071 | C07 | N03 | H032 | 179.9° | 59.9° |
| H093 | C09 | H092 | H091 | 120.0° | 120.0° |
