A1I2T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N09 | C10 | doub | 1.30Å | 1.30Å | Aromatic |
| N09 | N08 | sing | 1.40Å | 1.33Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C05 | sing | 1.41Å | 1.34Å | Aromatic |
| N08 | C06 | sing | 1.34Å | 1.26Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.37Å | Aromatic |
| C06 | C07 | sing | 1.51Å | 1.52Å | |
| C05 | C03 | sing | 1.47Å | 1.50Å | |
| O04 | C03 | doub | 1.22Å | 1.15Å | |
| C03 | O02 | sing | 1.35Å | 1.36Å | |
| O02 | C01 | sing | 1.45Å | 1.39Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| N08 | H7 | sing | 0.97Å | 1.00Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | N09 | N08 | 108.2° | 108.9° |
| N09 | C10 | C11 | 127.5° | 126.0° |
| N09 | C10 | C05 | 107.9° | 108.0° |
| N09 | N08 | C06 | 109.6° | 108.5° |
| N09 | N08 | H7 | 125.2° | 125.7° |
| C11 | C10 | C05 | 124.6° | 126.0° |
| C10 | C11 | H8 | 109.5° | 109.5° |
| C10 | C11 | H9 | 109.5° | 109.5° |
| C10 | C11 | H10 | 109.4° | 109.5° |
| C10 | C05 | C06 | 105.7° | 107.1° |
| C10 | C05 | C03 | 122.9° | 126.5° |
| N08 | C06 | C05 | 108.6° | 107.4° |
| N08 | C06 | C07 | 123.6° | 126.3° |
| C06 | N08 | H7 | 125.2° | 125.8° |
| C05 | C06 | C07 | 127.7° | 126.3° |
| C06 | C05 | C03 | 131.4° | 126.4° |
| C06 | C07 | H4 | 109.5° | 109.5° |
| C06 | C07 | H5 | 109.5° | 109.5° |
| C06 | C07 | H6 | 109.5° | 109.5° |
| C05 | C03 | O04 | 119.6° | 120.0° |
| C05 | C03 | O02 | 119.2° | 120.0° |
| O04 | C03 | O02 | 121.2° | 120.0° |
| C03 | O02 | C01 | 118.4° | 117.0° |
| O02 | C01 | H1 | 109.5° | 109.5° |
| O02 | C01 | H2 | 109.5° | 109.5° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.4° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C07 | H5 | 109.4° | 109.4° |
| H4 | C07 | H6 | 109.4° | 109.5° |
| H5 | C07 | H6 | 109.5° | 109.4° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H8 | C11 | H10 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N09 | C10 | C11 | C05 | 178.8° | 179.8° |
| C10 | N09 | N08 | C06 | 0.5° | 0.0° |
| N09 | C10 | C05 | C06 | 0.2° | 0.1° |
| N09 | C10 | C05 | C03 | 179.4° | 180.0° |
| C10 | N09 | N08 | H7 | 179.5° | 180.0° |
| N09 | C10 | C11 | H8 | 0.0° | 90.3° |
| N09 | C10 | C11 | H9 | 120.0° | 29.7° |
| N09 | C10 | C11 | H10 | 120.0° | 149.7° |
| N08 | N09 | C10 | C11 | 179.3° | 179.8° |
| N08 | N09 | C10 | C05 | 0.4° | 0.1° |
| N09 | N08 | C06 | H7 | 180.0° | 180.0° |
| N09 | N08 | C06 | C05 | 0.4° | 0.0° |
| N09 | N08 | C06 | C07 | 179.3° | 180.0° |
| C11 | C10 | C05 | C06 | 179.2° | 179.8° |
| C11 | C10 | C05 | C03 | 0.4° | 0.2° |
| C10 | C11 | H8 | H9 | 120.0° | 120.0° |
| C10 | C11 | H8 | H10 | 120.0° | 120.0° |
| C10 | C11 | H9 | H10 | 120.0° | 120.0° |
| C10 | C05 | C06 | N08 | 0.2° | 0.1° |
| C10 | C05 | C06 | C03 | 179.5° | 179.9° |
| C10 | C05 | C06 | C07 | 179.5° | 179.9° |
| C10 | C05 | C03 | O04 | 1.4° | 89.9° |
| C10 | C05 | C03 | O02 | 176.9° | 90.0° |
| C05 | C10 | C11 | H8 | 178.8° | 89.9° |
| C05 | C10 | C11 | H9 | 61.2° | 150.1° |
| C05 | C10 | C11 | H10 | 58.8° | 30.1° |
| N08 | C06 | C05 | C07 | 179.6° | 180.0° |
| N08 | C06 | C05 | C03 | 179.6° | 180.0° |
| N08 | C06 | C07 | H4 | 89.8° | 89.9° |
| N08 | C06 | C07 | H5 | 150.2° | 30.0° |
| N08 | C06 | C07 | H6 | 30.2° | 150.0° |
| C06 | C05 | C03 | O04 | 179.2° | 90.0° |
| C06 | C05 | C03 | O02 | 2.5° | 90.1° |
| C05 | C06 | C07 | H4 | 89.8° | 90.0° |
| C05 | C06 | C07 | H5 | 30.2° | 150.0° |
| C05 | C06 | C07 | H6 | 150.2° | 30.0° |
| C05 | C06 | N08 | H7 | 179.6° | 180.0° |
| C07 | C06 | C05 | C03 | 0.0° | 0.0° |
| C06 | C07 | H4 | H5 | 120.0° | 120.0° |
| C06 | C07 | H4 | H6 | 120.0° | 120.1° |
| C06 | C07 | H5 | H6 | 120.0° | 120.0° |
| C07 | C06 | N08 | H7 | 0.7° | 0.0° |
| C05 | C03 | O04 | O02 | 178.2° | 180.0° |
| C05 | C03 | O02 | C01 | 177.0° | 180.0° |
| O04 | C03 | O02 | C01 | 1.2° | 0.0° |
| C03 | O02 | C01 | H1 | 180.0° | 60.0° |
| C03 | O02 | C01 | H2 | 60.0° | 60.0° |
| C03 | O02 | C01 | H3 | 60.0° | 180.0° |
| O02 | C01 | H1 | H2 | 120.0° | 120.0° |
| O02 | C01 | H1 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C07 | H5 | H6 | 119.9° | 120.0° |
| H8 | C11 | H9 | H10 | 120.0° | 120.0° |
