A1I2G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| O06 | S04 | doub | 1.42Å | 1.44Å | |
| C03 | N02 | sing | 1.46Å | 1.45Å | |
| C07 | S04 | sing | 1.76Å | 1.79Å | |
| C07 | C12 | doub | 1.38Å | 1.36Å | Aromatic |
| S04 | N02 | sing | 1.66Å | 1.68Å | |
| S04 | O05 | doub | 1.42Å | 1.43Å | |
| C11 | C12 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | F13 | sing | 1.35Å | 1.36Å | |
| N02 | C01 | sing | 1.46Å | 1.44Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C09 | C10 | 119.5° | 120.0° |
| C09 | C08 | C07 | 118.5° | 120.1° |
| C09 | C08 | H8 | 120.7° | 120.0° |
| C08 | C09 | H9 | 120.3° | 120.0° |
| C09 | C10 | C11 | 120.8° | 120.1° |
| C09 | C10 | H1 | 119.6° | 119.9° |
| C10 | C09 | H9 | 120.2° | 120.0° |
| C08 | C07 | S04 | 121.9° | 120.1° |
| C08 | C07 | C12 | 122.1° | 120.0° |
| C07 | C08 | H8 | 120.8° | 119.9° |
| C10 | C11 | C12 | 119.4° | 119.9° |
| C11 | C10 | H1 | 119.6° | 120.0° |
| C10 | C11 | H10 | 120.3° | 120.0° |
| O06 | S04 | C07 | 113.5° | 106.4° |
| O06 | S04 | N02 | 115.0° | 106.4° |
| O06 | S04 | O05 | 103.1° | 123.1° |
| C03 | N02 | S04 | 117.0° | 120.0° |
| C03 | N02 | C01 | 119.0° | 120.0° |
| N02 | C03 | H5 | 109.5° | 109.4° |
| N02 | C03 | H6 | 109.5° | 109.5° |
| N02 | C03 | H7 | 109.5° | 109.4° |
| S04 | C07 | C12 | 116.0° | 120.0° |
| C07 | S04 | N02 | 106.1° | 107.2° |
| C07 | S04 | O05 | 108.3° | 106.4° |
| C07 | C12 | C11 | 119.6° | 119.9° |
| C07 | C12 | F13 | 118.1° | 120.1° |
| N02 | S04 | O05 | 110.6° | 106.4° |
| S04 | N02 | C01 | 116.0° | 120.0° |
| C11 | C12 | F13 | 122.2° | 120.0° |
| C12 | C11 | H10 | 120.3° | 120.0° |
| N02 | C01 | H2 | 109.5° | 109.5° |
| N02 | C01 | H3 | 109.5° | 109.5° |
| N02 | C01 | H4 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.4° |
| H5 | C03 | H6 | 109.5° | 109.4° |
| H5 | C03 | H7 | 109.4° | 109.5° |
| H6 | C03 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C09 | C10 | H9 | 180.0° | 179.9° |
| C09 | C08 | C07 | H8 | 180.0° | 179.8° |
| C08 | C09 | C10 | C11 | 0.4° | 0.0° |
| C09 | C08 | C07 | S04 | 178.8° | 179.7° |
| C09 | C08 | C07 | C12 | 0.8° | 0.8° |
| C08 | C09 | C10 | H1 | 179.6° | 179.7° |
| C10 | C09 | C08 | C07 | 0.5° | 0.5° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 1.0° | 0.3° |
| C10 | C09 | C08 | H8 | 179.4° | 179.7° |
| C09 | C10 | C11 | H10 | 179.0° | 179.7° |
| C08 | C07 | S04 | O06 | 43.5° | 132.0° |
| C08 | C07 | S04 | C12 | 178.2° | 179.4° |
| C08 | C07 | S04 | N02 | 83.8° | 114.5° |
| C08 | C07 | S04 | O05 | 157.4° | 0.9° |
| C08 | C07 | C12 | C11 | 0.1° | 0.6° |
| C08 | C07 | C12 | F13 | 178.9° | 180.0° |
| C07 | C08 | C09 | H9 | 179.4° | 179.4° |
| C10 | C11 | C12 | C07 | 0.8° | 0.0° |
| C10 | C11 | C12 | H10 | 180.0° | 180.0° |
| C10 | C11 | C12 | F13 | 179.8° | 179.4° |
| C11 | C10 | C09 | H9 | 179.6° | 180.0° |
| O06 | S04 | N02 | C03 | 42.8° | 156.5° |
| O06 | S04 | C07 | N02 | 127.3° | 113.6° |
| O06 | S04 | C07 | O05 | 113.9° | 132.9° |
| O06 | S04 | C07 | C12 | 138.3° | 48.6° |
| O06 | S04 | N02 | O05 | 116.3° | 132.9° |
| O06 | S04 | N02 | C01 | 168.6° | 23.5° |
| C03 | N02 | S04 | C07 | 83.6° | 90.0° |
| C03 | N02 | S04 | C01 | 148.6° | 180.0° |
| C03 | N02 | S04 | O05 | 159.1° | 23.6° |
| C03 | N02 | C01 | H2 | 180.0° | 90.0° |
| C03 | N02 | C01 | H3 | 60.0° | 150.0° |
| C03 | N02 | C01 | H4 | 60.0° | 30.0° |
| N02 | C03 | H5 | H6 | 120.0° | 120.0° |
| N02 | C03 | H5 | H7 | 120.0° | 120.0° |
| N02 | C03 | H6 | H7 | 120.0° | 120.0° |
| C07 | S04 | N02 | O05 | 117.3° | 113.6° |
| S04 | C07 | C12 | C11 | 178.3° | 180.0° |
| S04 | C07 | C12 | F13 | 0.8° | 0.6° |
| C07 | S04 | N02 | C01 | 65.0° | 90.0° |
| S04 | C07 | C08 | H8 | 1.1° | 0.1° |
| C12 | C07 | S04 | N02 | 94.4° | 65.0° |
| C12 | C07 | S04 | O05 | 24.4° | 178.5° |
| C07 | C12 | C11 | F13 | 179.0° | 179.4° |
| C12 | C07 | C08 | H8 | 179.2° | 179.4° |
| C07 | C12 | C11 | H10 | 179.2° | 180.0° |
| S04 | N02 | C01 | H2 | 32.0° | 90.0° |
| S04 | N02 | C01 | H3 | 88.0° | 30.0° |
| S04 | N02 | C01 | H4 | 152.1° | 150.0° |
| S04 | N02 | C03 | H5 | 180.0° | 90.0° |
| S04 | N02 | C03 | H6 | 60.0° | 30.0° |
| S04 | N02 | C03 | H7 | 60.0° | 150.0° |
| O05 | S04 | N02 | C01 | 52.3° | 156.4° |
| C12 | C11 | C10 | H1 | 179.0° | 180.0° |
| F13 | C12 | C11 | H10 | 0.2° | 0.6° |
| N02 | C01 | H2 | H3 | 120.0° | 120.0° |
| N02 | C01 | H2 | H4 | 120.0° | 120.0° |
| N02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C01 | N02 | C03 | H5 | 32.4° | 90.0° |
| C01 | N02 | C03 | H6 | 87.7° | 150.0° |
| C01 | N02 | C03 | H7 | 152.3° | 30.0° |
| H1 | C10 | C09 | H9 | 0.4° | 0.4° |
| H1 | C10 | C11 | H10 | 1.0° | 0.0° |
| H2 | C01 | H3 | H4 | 120.0° | 120.0° |
| H5 | C03 | H6 | H7 | 120.0° | 120.0° |
| H8 | C08 | C09 | H9 | 0.6° | 0.4° |
