A1I3C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C07 | doub | 1.38Å | 1.36Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.35Å | Aromatic |
| C07 | C06 | sing | 1.39Å | 1.36Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.36Å | Aromatic |
| O05 | C03 | doub | 1.21Å | 1.19Å | |
| C06 | N02 | sing | 1.39Å | 1.42Å | |
| C06 | N11 | doub | 1.32Å | 1.31Å | Aromatic |
| C10 | N11 | sing | 1.32Å | 1.29Å | Aromatic |
| C03 | N02 | sing | 1.35Å | 1.43Å | |
| C03 | C04 | sing | 1.51Å | 1.51Å | |
| N02 | C01 | sing | 1.46Å | 1.43Å | |
| 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 | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C08 | H9 | sing | 1.08Å | 1.08Å | |
| C09 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C08 | C09 | 118.9° | 118.5° |
| C08 | C07 | C06 | 118.7° | 119.1° |
| C08 | C07 | H8 | 120.6° | 120.4° |
| C07 | C08 | H9 | 120.5° | 120.8° |
| C08 | C09 | C10 | 119.2° | 119.3° |
| C09 | C08 | H9 | 120.6° | 120.8° |
| C08 | C09 | H10 | 120.4° | 120.3° |
| C07 | C06 | N02 | 119.7° | 119.7° |
| C07 | C06 | N11 | 121.0° | 120.6° |
| C06 | C07 | H8 | 120.6° | 120.5° |
| C09 | C10 | N11 | 121.5° | 120.9° |
| C09 | C10 | H1 | 119.2° | 119.5° |
| C10 | C09 | H10 | 120.4° | 120.4° |
| O05 | C03 | N02 | 120.9° | 120.0° |
| O05 | C03 | C04 | 119.2° | 120.0° |
| N02 | C06 | N11 | 119.1° | 119.7° |
| C06 | N02 | C03 | 125.3° | 120.1° |
| C06 | N02 | C01 | 111.8° | 120.0° |
| C06 | N11 | C10 | 120.7° | 121.6° |
| N11 | C10 | H1 | 119.3° | 119.6° |
| N02 | C03 | C04 | 120.0° | 120.1° |
| C03 | N02 | C01 | 122.8° | 120.0° |
| C03 | C04 | H5 | 109.5° | 109.5° |
| C03 | C04 | H6 | 109.5° | 109.5° |
| C03 | C04 | H7 | 109.5° | 109.4° |
| 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° | 109.4° |
| H2 | C01 | H4 | 109.4° | 109.4° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H5 | C04 | H6 | 109.5° | 109.5° |
| H5 | C04 | H7 | 109.5° | 109.5° |
| H6 | C04 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C08 | C09 | H9 | 180.0° | 179.2° |
| C08 | C07 | C06 | H8 | 180.0° | 179.5° |
| C07 | C08 | C09 | C10 | 0.7° | 0.6° |
| C08 | C07 | C06 | N02 | 177.1° | 179.4° |
| C08 | C07 | C06 | N11 | 1.9° | 0.5° |
| C07 | C08 | C09 | H10 | 179.3° | 179.4° |
| C09 | C08 | C07 | C06 | 0.6° | 0.8° |
| C08 | C09 | C10 | H10 | 180.0° | 180.0° |
| C08 | C09 | C10 | N11 | 0.7° | 0.0° |
| C08 | C09 | C10 | H1 | 179.3° | 179.7° |
| C09 | C08 | C07 | H8 | 179.5° | 179.7° |
| C07 | C06 | N02 | N11 | 175.3° | 179.9° |
| C07 | C06 | N11 | C10 | 2.0° | 0.1° |
| C07 | C06 | N02 | C03 | 57.3° | 175.0° |
| C07 | C06 | N02 | C01 | 118.8° | 5.0° |
| C06 | C07 | C08 | H9 | 179.4° | 180.0° |
| C09 | C10 | N11 | C06 | 0.6° | 0.3° |
| C09 | C10 | N11 | H1 | 180.0° | 179.8° |
| C10 | C09 | C08 | H9 | 179.3° | 179.8° |
| O05 | C03 | N02 | C06 | 2.1° | 4.8° |
| O05 | C03 | N02 | C04 | 179.4° | 180.0° |
| O05 | C03 | N02 | C01 | 177.8° | 175.2° |
| O05 | C03 | C04 | H5 | 0.0° | 175.1° |
| O05 | C03 | C04 | H6 | 120.0° | 55.1° |
| O05 | C03 | C04 | H7 | 120.0° | 64.9° |
| N02 | C06 | N11 | C10 | 177.2° | 180.0° |
| C06 | N02 | C03 | C01 | 175.7° | 180.0° |
| C06 | N02 | C03 | C04 | 178.5° | 175.2° |
| C06 | N02 | C01 | H2 | 180.0° | 95.4° |
| C06 | N02 | C01 | H3 | 60.0° | 24.6° |
| C06 | N02 | C01 | H4 | 60.0° | 144.6° |
| N02 | C06 | C07 | H8 | 2.9° | 0.1° |
| N11 | C06 | N02 | C03 | 127.4° | 5.1° |
| N11 | C06 | N02 | C01 | 56.5° | 175.0° |
| C06 | N11 | C10 | H1 | 179.4° | 179.9° |
| N11 | C06 | C07 | H8 | 178.1° | 180.0° |
| N11 | C10 | C09 | H10 | 179.3° | 180.0° |
| C03 | N02 | C01 | H2 | 3.8° | 84.6° |
| C03 | N02 | C01 | H3 | 116.3° | 155.4° |
| C03 | N02 | C01 | H4 | 123.8° | 35.4° |
| N02 | C03 | C04 | H5 | 179.5° | 4.9° |
| N02 | C03 | C04 | H6 | 60.5° | 124.9° |
| N02 | C03 | C04 | H7 | 59.5° | 115.1° |
| C04 | C03 | N02 | C01 | 2.7° | 4.8° |
| C03 | C04 | H5 | H6 | 120.0° | 120.0° |
| C03 | C04 | H5 | H7 | 120.0° | 120.0° |
| C03 | C04 | H6 | H7 | 120.0° | 120.0° |
| N02 | C01 | H2 | H3 | 120.0° | 120.0° |
| N02 | C01 | H2 | H4 | 120.0° | 120.0° |
| N02 | C01 | H3 | H4 | 120.0° | 120.0° |
| H1 | C10 | C09 | H10 | 0.7° | 0.3° |
| H2 | C01 | H3 | H4 | 120.0° | 120.0° |
| H5 | C04 | H6 | H7 | 120.0° | 120.0° |
| H8 | C07 | C08 | H9 | 0.5° | 0.5° |
| H9 | C08 | C09 | H10 | 0.7° | 0.2° |
