A1IR5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.22Å | 1.23Å | |
| C02 | C08 | sing | 1.43Å | 1.49Å | |
| C02 | N03 | sing | 1.35Å | 1.48Å | |
| N03 | C04 | sing | 1.37Å | 1.41Å | |
| C04 | S05 | sing | 1.76Å | 1.93Å | |
| C04 | N06 | doub | 1.31Å | 1.30Å | |
| N06 | C07 | sing | 1.35Å | 1.40Å | |
| C07 | S11 | sing | 1.76Å | 1.81Å | Aromatic |
| C07 | C08 | doub | 1.39Å | 1.37Å | Aromatic |
| C08 | C09 | sing | 1.45Å | 1.47Å | Aromatic |
| C09 | C10 | doub | 1.32Å | 1.36Å | Aromatic |
| C10 | S11 | sing | 1.75Å | 1.74Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| S05 | H051 | sing | 1.41Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C08 | 124.2° | 120.6° |
| O01 | C02 | N03 | 115.5° | 120.5° |
| C08 | C02 | N03 | 120.3° | 118.9° |
| C02 | C08 | C07 | 112.0° | 118.0° |
| C02 | C08 | C09 | 133.7° | 129.9° |
| C02 | N03 | C04 | 117.0° | 120.2° |
| C02 | N03 | H031 | 121.5° | 119.9° |
| N03 | C04 | S05 | 114.7° | 119.2° |
| N03 | C04 | N06 | 123.4° | 121.6° |
| C04 | N03 | H031 | 121.5° | 119.8° |
| S05 | C04 | N06 | 121.9° | 119.2° |
| C04 | S05 | H051 | 102.0° | 100.0° |
| C04 | N06 | C07 | 118.7° | 121.6° |
| N06 | C07 | S11 | 124.3° | 130.7° |
| N06 | C07 | C08 | 128.6° | 119.6° |
| S11 | C07 | C08 | 107.0° | 109.6° |
| C07 | S11 | C10 | 94.6° | 92.2° |
| C07 | C08 | C09 | 114.3° | 112.1° |
| C08 | C09 | C10 | 115.2° | 114.8° |
| C08 | C09 | H091 | 122.4° | 122.6° |
| C09 | C10 | S11 | 108.9° | 111.3° |
| C09 | C10 | H101 | 125.6° | 124.3° |
| C10 | C09 | H091 | 122.4° | 122.6° |
| S11 | C10 | H101 | 125.6° | 124.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C08 | N03 | 180.0° | 180.0° |
| O01 | C02 | N03 | C04 | 180.0° | 179.7° |
| O01 | C02 | C08 | C07 | 180.0° | 179.9° |
| O01 | C02 | C08 | C09 | 0.5° | 0.6° |
| O01 | C02 | N03 | H031 | 0.0° | 0.0° |
| C08 | C02 | N03 | C04 | 0.0° | 0.2° |
| C02 | C08 | C07 | N06 | 0.0° | 0.5° |
| C02 | C08 | C07 | S11 | 179.8° | 180.0° |
| C02 | C08 | C07 | C09 | 179.6° | 179.5° |
| C02 | C08 | C09 | C10 | 179.8° | 179.8° |
| C02 | C08 | C09 | H091 | 0.2° | 0.3° |
| C08 | C02 | N03 | H031 | 180.0° | 180.0° |
| C02 | N03 | C04 | H031 | 180.0° | 179.7° |
| C02 | N03 | C04 | S05 | 179.7° | 179.7° |
| C02 | N03 | C04 | N06 | 0.1° | 0.2° |
| N03 | C02 | C08 | C07 | 0.0° | 0.1° |
| N03 | C02 | C08 | C09 | 179.5° | 179.4° |
| N03 | C04 | S05 | N06 | 179.8° | 179.9° |
| N03 | C04 | N06 | C07 | 0.0° | 0.2° |
| N03 | C04 | S05 | H051 | 179.8° | 179.9° |
| S05 | C04 | N06 | C07 | 179.8° | 179.9° |
| S05 | C04 | N03 | H031 | 0.2° | 0.0° |
| C04 | N06 | C07 | S11 | 179.8° | 180.0° |
| C04 | N06 | C07 | C08 | 0.0° | 0.5° |
| N06 | C04 | N03 | H031 | 180.0° | 179.9° |
| N06 | C04 | S05 | H051 | 0.0° | 0.0° |
| N06 | C07 | S11 | C08 | 179.9° | 179.5° |
| N06 | C07 | C08 | C09 | 179.6° | 179.9° |
| N06 | C07 | S11 | C10 | 179.9° | 179.9° |
| S11 | C07 | C08 | C09 | 0.6° | 0.6° |
| C07 | S11 | C10 | C09 | 0.2° | 0.3° |
| C07 | S11 | C10 | H101 | 179.9° | 180.0° |
| C07 | C08 | C09 | C10 | 0.7° | 0.4° |
| C08 | C07 | S11 | C10 | 0.2° | 0.5° |
| C07 | C08 | C09 | H091 | 179.2° | 179.6° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | S11 | 0.5° | 0.0° |
| C08 | C09 | C10 | H101 | 179.5° | 179.7° |
| C09 | C10 | S11 | H101 | 180.0° | 179.7° |
| S11 | C10 | C09 | H091 | 179.5° | 180.0° |
| H101 | C10 | C09 | H091 | 0.5° | 0.2° |
