A1I5I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C01 | sing | 1.47Å | 1.46Å | |
| C03 | N02 | sing | 1.37Å | 1.33Å | Aromatic |
| N04 | C03 | doub | 1.30Å | 1.32Å | Aromatic |
| N05 | N04 | sing | 1.29Å | 1.37Å | Aromatic |
| C06 | N05 | doub | 1.31Å | 1.32Å | Aromatic |
| S07 | C06 | sing | 1.76Å | 1.80Å | |
| C08 | S07 | sing | 1.81Å | 1.80Å | |
| C09 | C08 | sing | 1.51Å | 1.52Å | |
| O10 | C09 | sing | 1.34Å | 1.27Å | |
| O11 | C09 | doub | 1.21Å | 1.26Å | |
| N02 | C06 | sing | 1.37Å | 1.31Å | Aromatic |
| O10 | H1 | sing | 0.97Å | 0.95Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 126.7° | 127.2° |
| C01 | N02 | C06 | 125.1° | 127.1° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C01 | H012 | 109.5° | 109.4° |
| N02 | C03 | N04 | 108.5° | 107.3° |
| C03 | N02 | C06 | 108.1° | 105.7° |
| N02 | C03 | H031 | 125.7° | 126.3° |
| C03 | N04 | N05 | 107.2° | 110.1° |
| N04 | C03 | H031 | 125.8° | 126.3° |
| N04 | N05 | C06 | 106.7° | 109.8° |
| N05 | C06 | S07 | 122.9° | 126.5° |
| N05 | C06 | N02 | 109.4° | 107.0° |
| C06 | S07 | C08 | 100.1° | 100.0° |
| S07 | C06 | N02 | 127.7° | 126.5° |
| S07 | C08 | C09 | 113.3° | 109.5° |
| S07 | C08 | H081 | 108.5° | 109.5° |
| S07 | C08 | H082 | 108.5° | 109.5° |
| C08 | C09 | O10 | 120.4° | 120.0° |
| C08 | C09 | O11 | 116.7° | 120.0° |
| C09 | C08 | H081 | 108.5° | 109.5° |
| C09 | C08 | H082 | 108.5° | 109.4° |
| O10 | C09 | O11 | 123.0° | 120.0° |
| C09 | O10 | H1 | 109.5° | 116.9° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H081 | C08 | H082 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | C06 | 179.4° | 180.0° |
| C01 | N02 | C03 | N04 | 179.8° | 179.7° |
| C01 | N02 | C06 | N05 | 179.8° | 179.6° |
| C01 | N02 | C06 | S07 | 1.1° | 0.1° |
| N02 | C01 | H013 | H011 | 120.0° | 120.0° |
| N02 | C01 | H013 | H012 | 120.0° | 119.9° |
| N02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | N02 | C03 | H031 | 0.2° | 0.0° |
| N02 | C03 | N04 | H031 | 180.0° | 179.7° |
| N02 | C03 | N04 | N05 | 0.2° | 0.1° |
| C03 | N02 | C06 | N05 | 0.4° | 0.4° |
| C03 | N02 | C06 | S07 | 179.5° | 180.0° |
| C03 | N02 | C01 | H013 | 180.0° | 90.0° |
| C03 | N02 | C01 | H011 | 60.0° | 149.9° |
| C03 | N02 | C01 | H012 | 60.0° | 29.9° |
| C03 | N04 | N05 | C06 | 0.0° | 0.2° |
| N04 | C03 | N02 | C06 | 0.4° | 0.3° |
| N04 | N05 | C06 | S07 | 179.4° | 180.0° |
| N04 | N05 | C06 | N02 | 0.3° | 0.4° |
| N05 | N04 | C03 | H031 | 179.8° | 179.8° |
| N05 | C06 | S07 | N02 | 179.0° | 179.5° |
| N05 | C06 | S07 | C08 | 8.1° | 0.0° |
| C06 | S07 | C08 | C09 | 160.3° | 180.0° |
| C06 | S07 | C08 | H081 | 79.1° | 60.0° |
| C06 | S07 | C08 | H082 | 39.7° | 60.0° |
| S07 | C08 | C09 | H081 | 120.6° | 120.0° |
| S07 | C08 | C09 | H082 | 120.6° | 120.0° |
| S07 | C08 | C09 | O10 | 5.4° | 180.0° |
| S07 | C08 | C09 | O11 | 175.2° | 0.1° |
| C08 | S07 | C06 | N02 | 170.9° | 179.4° |
| S07 | C08 | H081 | H082 | 118.2° | 120.0° |
| C08 | C09 | O10 | O11 | 179.4° | 179.9° |
| C08 | C09 | O10 | H1 | 179.5° | 179.9° |
| C09 | C08 | H081 | H082 | 118.3° | 120.0° |
| O10 | C09 | C08 | H081 | 115.2° | 60.0° |
| O10 | C09 | C08 | H082 | 125.9° | 60.0° |
| O11 | C09 | O10 | H1 | 0.0° | 0.0° |
| O11 | C09 | C08 | H081 | 64.3° | 119.9° |
| O11 | C09 | C08 | H082 | 54.6° | 120.0° |
| C06 | N02 | C01 | H013 | 0.7° | 90.0° |
| C06 | N02 | C01 | H011 | 119.3° | 30.0° |
| C06 | N02 | C01 | H012 | 120.7° | 150.0° |
| C06 | N02 | C03 | H031 | 179.6° | 180.0° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |






