A1IJT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C01 | sing | 1.46Å | 1.50Å | |
| C03 | N02 | sing | 1.34Å | 1.37Å | |
| N05 | C04 | doub | 1.33Å | 1.36Å | Aromatic |
| C06 | N05 | sing | 1.31Å | 1.36Å | Aromatic |
| C07 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.38Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.51Å | 1.54Å | |
| C04 | C03 | sing | 1.48Å | 1.51Å | |
| O11 | C03 | doub | 1.22Å | 1.22Å | |
| N02 | C10 | sing | 1.47Å | 1.52Å | |
| C04 | C09 | sing | 1.39Å | 1.42Å | Aromatic |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 129.8° | 125.6° |
| C01 | N02 | C10 | 118.2° | 125.7° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| N02 | C03 | C04 | 108.5° | 110.3° |
| N02 | C03 | O11 | 124.0° | 124.8° |
| C03 | N02 | C10 | 112.0° | 108.7° |
| C04 | N05 | C06 | 115.6° | 121.7° |
| N05 | C04 | C03 | 127.4° | 132.1° |
| N05 | C04 | C09 | 124.8° | 119.9° |
| N05 | C06 | C07 | 123.9° | 121.1° |
| N05 | C06 | H061 | 118.0° | 119.5° |
| C06 | C07 | C08 | 118.7° | 119.1° |
| C07 | C06 | H061 | 118.1° | 119.4° |
| C06 | C07 | H071 | 120.6° | 120.4° |
| C07 | C08 | C09 | 120.5° | 118.3° |
| C08 | C07 | H071 | 120.6° | 120.5° |
| C07 | C08 | H081 | 119.8° | 120.9° |
| C08 | C09 | C10 | 133.8° | 133.5° |
| C08 | C09 | C04 | 116.4° | 119.8° |
| C09 | C08 | H081 | 119.7° | 120.8° |
| C09 | C10 | N02 | 101.9° | 106.3° |
| C10 | C09 | C04 | 109.8° | 106.7° |
| C09 | C10 | H101 | 111.3° | 110.1° |
| C09 | C10 | H102 | 111.3° | 110.1° |
| C04 | C03 | O11 | 127.6° | 124.9° |
| C03 | C04 | C09 | 107.8° | 108.0° |
| N02 | C10 | H101 | 111.3° | 110.1° |
| N02 | C10 | H102 | 111.3° | 110.1° |
| H101 | C10 | H102 | 109.5° | 110.1° |
| H012 | C01 | H011 | 109.4° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | C10 | 179.9° | 180.0° |
| C01 | N02 | C10 | C09 | 180.0° | 180.0° |
| C01 | N02 | C03 | C04 | 179.9° | 180.0° |
| C01 | N02 | C03 | O11 | 0.0° | 0.1° |
| C01 | N02 | C10 | H101 | 61.2° | 60.8° |
| C01 | N02 | C10 | H102 | 61.2° | 60.8° |
| N02 | C01 | H012 | H011 | 120.0° | 120.0° |
| N02 | C01 | H012 | H013 | 120.0° | 120.0° |
| N02 | C01 | H011 | H013 | 120.0° | 120.0° |
| N02 | C03 | C04 | N05 | 179.9° | 180.0° |
| C03 | N02 | C10 | C09 | 0.0° | 0.0° |
| N02 | C03 | C04 | O11 | 179.9° | 179.9° |
| N02 | C03 | C04 | C09 | 0.0° | 0.0° |
| C03 | N02 | C10 | H101 | 118.8° | 119.2° |
| C03 | N02 | C10 | H102 | 118.7° | 119.2° |
| C03 | N02 | C01 | H012 | 180.0° | 0.1° |
| C03 | N02 | C01 | H011 | 60.0° | 120.0° |
| C03 | N02 | C01 | H013 | 60.0° | 120.0° |
| C04 | N05 | C06 | C07 | 0.1° | 0.1° |
| N05 | C04 | C09 | C08 | 0.0° | 0.0° |
| N05 | C04 | C09 | C10 | 179.9° | 180.0° |
| N05 | C04 | C03 | C09 | 179.9° | 180.0° |
| N05 | C04 | C03 | O11 | 0.2° | 0.1° |
| C04 | N05 | C06 | H061 | 179.9° | 179.9° |
| N05 | C06 | C07 | H061 | 180.0° | 179.8° |
| N05 | C06 | C07 | C08 | 0.0° | 0.1° |
| C06 | N05 | C04 | C03 | 179.9° | 179.9° |
| C06 | N05 | C04 | C09 | 0.1° | 0.1° |
| N05 | C06 | C07 | H071 | 180.0° | 179.9° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.0° | 0.0° |
| C06 | C07 | C08 | H081 | 180.0° | 180.0° |
| C07 | C08 | C09 | H081 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 180.0° | 180.0° |
| C07 | C08 | C09 | C04 | 0.0° | 0.0° |
| C08 | C07 | C06 | H061 | 180.0° | 179.9° |
| C08 | C09 | C10 | C04 | 179.9° | 180.0° |
| C08 | C09 | C04 | C03 | 179.9° | 180.0° |
| C08 | C09 | C10 | N02 | 179.9° | 180.0° |
| C08 | C09 | C10 | H101 | 61.1° | 60.8° |
| C08 | C09 | C10 | H102 | 61.3° | 60.8° |
| C09 | C08 | C07 | H071 | 180.0° | 180.0° |
| C10 | C09 | C04 | C03 | 0.0° | 0.0° |
| C09 | C10 | N02 | H101 | 118.8° | 119.2° |
| C09 | C10 | N02 | H102 | 118.8° | 119.2° |
| C09 | C10 | H101 | H102 | 123.5° | 121.5° |
| C10 | C09 | C08 | H081 | 0.1° | 0.1° |
| C04 | C03 | N02 | C10 | 0.0° | 0.0° |
| O11 | C03 | N02 | C10 | 179.9° | 179.9° |
| O11 | C03 | C04 | C09 | 180.0° | 179.9° |
| N02 | C10 | C09 | C04 | 0.0° | 0.0° |
| N02 | C10 | H101 | H102 | 123.5° | 121.6° |
| C10 | N02 | C01 | H012 | 0.0° | 179.9° |
| C10 | N02 | C01 | H011 | 119.9° | 60.0° |
| C10 | N02 | C01 | H013 | 120.1° | 60.0° |
| C04 | C09 | C10 | H101 | 118.8° | 119.2° |
| C04 | C09 | C10 | H102 | 118.7° | 119.2° |
| C04 | C09 | C08 | H081 | 180.0° | 179.9° |
| H012 | C01 | H011 | H013 | 120.0° | 120.0° |
| H061 | C06 | C07 | H071 | 0.0° | 0.1° |
| H071 | C07 | C08 | H081 | 0.0° | 0.1° |
