1JA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C05 | sing | 1.53Å | 1.53Å | |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | N01 | doub | 1.32Å | 1.32Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| N01 | C07 | sing | 1.32Å | 1.32Å | Aromatic |
| C03 | C04 | doub | 1.40Å | 1.40Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
| C04 | C08 | sing | 1.48Å | 1.53Å | |
| N02 | C08 | doub | 1.30Å | 1.46Å | |
| C08 | S01 | sing | 1.76Å | 1.83Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H053 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| N02 | H1 | sing | 0.97Å | 1.00Å | |
| S01 | H013 | sing | 1.41Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C01 | C02 | 115.9° | 109.5° |
| C05 | C01 | H012 | 107.8° | 109.5° |
| C05 | C01 | H011 | 107.8° | 109.5° |
| C01 | C05 | H052 | 109.5° | 109.5° |
| C01 | C05 | H051 | 109.5° | 109.5° |
| C01 | C05 | H053 | 109.5° | 109.5° |
| C01 | C02 | N01 | 117.5° | 119.6° |
| C01 | C02 | C03 | 122.3° | 119.5° |
| C02 | C01 | H012 | 107.8° | 109.5° |
| C02 | C01 | H011 | 107.8° | 109.5° |
| N01 | C02 | C03 | 120.2° | 120.9° |
| C02 | N01 | C07 | 121.3° | 122.0° |
| C02 | C03 | C04 | 119.9° | 119.0° |
| C02 | C03 | H031 | 120.0° | 120.5° |
| N01 | C07 | C06 | 121.9° | 120.8° |
| N01 | C07 | H071 | 119.1° | 119.6° |
| C03 | C04 | C06 | 117.7° | 118.2° |
| C03 | C04 | C08 | 122.9° | 120.9° |
| C04 | C03 | H031 | 120.1° | 120.5° |
| C07 | C06 | C04 | 118.9° | 119.1° |
| C07 | C06 | H061 | 120.6° | 120.5° |
| C06 | C07 | H071 | 119.0° | 119.6° |
| C06 | C04 | C08 | 119.4° | 120.9° |
| C04 | C06 | H061 | 120.5° | 120.5° |
| C04 | C08 | N02 | 111.8° | 120.0° |
| C04 | C08 | S01 | 111.8° | 120.0° |
| N02 | C08 | S01 | 107.1° | 120.0° |
| C08 | N02 | H1 | 112.0° | 120.0° |
| C08 | S01 | H013 | 102.0° | 100.0° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H052 | C05 | H051 | 109.5° | 109.5° |
| H052 | C05 | H053 | 109.5° | 109.5° |
| H051 | C05 | H053 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C01 | C02 | H012 | 120.9° | 120.0° |
| C05 | C01 | C02 | H011 | 120.9° | 120.0° |
| C05 | C01 | C02 | N01 | 146.4° | 55.0° |
| C05 | C01 | C02 | C03 | 33.8° | 125.3° |
| C05 | C01 | H012 | H011 | 117.1° | 120.0° |
| C01 | C05 | H052 | H051 | 120.0° | 120.0° |
| C01 | C05 | H052 | H053 | 120.0° | 120.0° |
| C01 | C05 | H051 | H053 | 120.0° | 120.0° |
| C01 | C02 | N01 | C03 | 179.8° | 179.7° |
| C01 | C02 | N01 | C07 | 179.9° | 179.7° |
| C01 | C02 | C03 | C04 | 179.3° | 180.0° |
| C02 | C01 | H012 | H011 | 117.1° | 120.0° |
| C01 | C02 | C03 | H031 | 0.7° | 0.0° |
| C02 | C01 | C05 | H052 | 180.0° | 180.0° |
| C02 | C01 | C05 | H051 | 60.0° | 60.0° |
| C02 | C01 | C05 | H053 | 60.0° | 60.0° |
| N01 | C02 | C03 | C04 | 0.9° | 0.3° |
| C02 | N01 | C07 | C06 | 0.1° | 0.6° |
| N01 | C02 | C01 | H012 | 92.7° | 64.9° |
| N01 | C02 | C01 | H011 | 25.5° | 175.0° |
| N01 | C02 | C03 | H031 | 179.1° | 179.7° |
| C02 | N01 | C07 | H071 | 179.9° | 179.7° |
| C03 | C02 | N01 | C07 | 0.1° | 0.6° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | C06 | 1.4° | 0.0° |
| C02 | C03 | C04 | C08 | 179.1° | 180.0° |
| C03 | C02 | C01 | H012 | 87.1° | 114.7° |
| C03 | C02 | C01 | H011 | 154.7° | 5.3° |
| N01 | C07 | C06 | H071 | 180.0° | 179.7° |
| N01 | C07 | C06 | C04 | 0.5° | 0.3° |
| N01 | C07 | C06 | H061 | 179.5° | 179.7° |
| C03 | C04 | C06 | C07 | 1.3° | 0.0° |
| C03 | C04 | C06 | C08 | 177.8° | 180.0° |
| C03 | C04 | C08 | N02 | 12.6° | 0.0° |
| C03 | C04 | C08 | S01 | 132.7° | 180.0° |
| C03 | C04 | C06 | H061 | 178.7° | 180.0° |
| C07 | C06 | C04 | H061 | 180.0° | 180.0° |
| C07 | C06 | C04 | C08 | 179.0° | 180.0° |
| C06 | C04 | C08 | N02 | 169.8° | 180.0° |
| C06 | C04 | C08 | S01 | 49.7° | 0.0° |
| C06 | C04 | C03 | H031 | 178.5° | 180.0° |
| C04 | C06 | C07 | H071 | 179.5° | 180.0° |
| C04 | C08 | N02 | S01 | 122.8° | 180.0° |
| C08 | C04 | C03 | H031 | 0.9° | 0.0° |
| C08 | C04 | C06 | H061 | 1.0° | 0.0° |
| C04 | C08 | N02 | H1 | 122.8° | 180.0° |
| C04 | C08 | S01 | H013 | 180.0° | 180.0° |
| N02 | C08 | S01 | H013 | 57.2° | 0.0° |
| S01 | C08 | N02 | H1 | 0.0° | 0.0° |
| H012 | C01 | C05 | H052 | 59.1° | 60.1° |
| H012 | C01 | C05 | H051 | 60.9° | 179.9° |
| H012 | C01 | C05 | H053 | 179.1° | 60.0° |
| H011 | C01 | C05 | H052 | 59.1° | 60.0° |
| H011 | C01 | C05 | H051 | 179.1° | 60.0° |
| H011 | C01 | C05 | H053 | 60.9° | 180.0° |
| H052 | C05 | H051 | H053 | 120.0° | 120.0° |
| H061 | C06 | C07 | H071 | 0.5° | 0.0° |
