A1I98
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL10 | C09 | sing | 1.74Å | 1.79Å | |
| C09 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| O03 | C02 | doub | 1.22Å | 1.19Å | |
| C05 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | N04 | sing | 1.40Å | 1.46Å | |
| C02 | N04 | sing | 1.35Å | 1.46Å | |
| C02 | N01 | sing | 1.35Å | 1.45Å | |
| C06 | H1 | sing | 1.08Å | 1.08Å | |
| C07 | H2 | sing | 1.08Å | 1.08Å | |
| C08 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| N01 | H5 | sing | 0.97Å | 1.00Å | |
| N01 | H6 | sing | 0.97Å | 1.00Å | |
| N04 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL10 | C09 | C08 | 119.1° | 120.0° |
| CL10 | C09 | C11 | 121.2° | 120.0° |
| C08 | C09 | C11 | 119.7° | 120.0° |
| C09 | C08 | C07 | 120.2° | 120.1° |
| C09 | C08 | H3 | 119.9° | 119.9° |
| C09 | C11 | C05 | 120.3° | 119.9° |
| C09 | C11 | H4 | 119.8° | 120.0° |
| C08 | C07 | C06 | 120.1° | 120.1° |
| C08 | C07 | H2 | 120.0° | 119.9° |
| C07 | C08 | H3 | 119.9° | 120.0° |
| C11 | C05 | C06 | 119.3° | 119.9° |
| C11 | C05 | N04 | 122.4° | 120.1° |
| C05 | C11 | H4 | 119.9° | 120.0° |
| C07 | C06 | C05 | 120.5° | 119.9° |
| C07 | C06 | H1 | 119.8° | 120.1° |
| C06 | C07 | H2 | 120.0° | 119.9° |
| O03 | C02 | N04 | 122.6° | 120.0° |
| O03 | C02 | N01 | 118.9° | 120.0° |
| C06 | C05 | N04 | 118.3° | 120.1° |
| C05 | C06 | H1 | 119.7° | 120.0° |
| C05 | N04 | C02 | 125.4° | 120.0° |
| C05 | N04 | H7 | 117.3° | 120.0° |
| N04 | C02 | N01 | 118.5° | 120.0° |
| C02 | N04 | H7 | 117.3° | 120.0° |
| C02 | N01 | H5 | 120.0° | 120.0° |
| C02 | N01 | H6 | 120.0° | 120.1° |
| H5 | N01 | H6 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL10 | C09 | C08 | C11 | 179.8° | 179.8° |
| CL10 | C09 | C08 | C07 | 179.9° | 180.0° |
| CL10 | C09 | C11 | C05 | 179.9° | 179.7° |
| CL10 | C09 | C08 | H3 | 0.2° | 0.1° |
| CL10 | C09 | C11 | H4 | 0.1° | 0.2° |
| C09 | C08 | C07 | H3 | 180.0° | 180.0° |
| C08 | C09 | C11 | C05 | 0.1° | 0.5° |
| C09 | C08 | C07 | C06 | 0.0° | 0.0° |
| C09 | C08 | C07 | H2 | 179.9° | 180.0° |
| C08 | C09 | C11 | H4 | 179.9° | 180.0° |
| C11 | C09 | C08 | C07 | 0.1° | 0.2° |
| C09 | C11 | C05 | H4 | 180.0° | 179.5° |
| C09 | C11 | C05 | C06 | 0.0° | 0.5° |
| C09 | C11 | C05 | N04 | 179.9° | 179.8° |
| C11 | C09 | C08 | H3 | 180.0° | 179.7° |
| C08 | C07 | C06 | H2 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.1° | 0.0° |
| C08 | C07 | C06 | H1 | 179.9° | 180.0° |
| C11 | C05 | C06 | C07 | 0.1° | 0.3° |
| C11 | C05 | C06 | N04 | 179.9° | 179.7° |
| C11 | C05 | N04 | C02 | 19.3° | 145.2° |
| C11 | C05 | C06 | H1 | 179.9° | 179.8° |
| C11 | C05 | N04 | H7 | 160.7° | 34.7° |
| C07 | C06 | C05 | H1 | 180.0° | 180.0° |
| C07 | C06 | C05 | N04 | 180.0° | 180.0° |
| C06 | C07 | C08 | H3 | 179.9° | 180.0° |
| O03 | C02 | N04 | C05 | 0.7° | 4.4° |
| O03 | C02 | N04 | N01 | 179.6° | 179.7° |
| O03 | C02 | N01 | H5 | 0.0° | 179.7° |
| O03 | C02 | N01 | H6 | 180.0° | 0.3° |
| O03 | C02 | N04 | H7 | 179.3° | 175.7° |
| C06 | C05 | N04 | C02 | 160.6° | 35.1° |
| C05 | C06 | C07 | H2 | 179.9° | 180.0° |
| C06 | C05 | C11 | H4 | 180.0° | 180.0° |
| C06 | C05 | N04 | H7 | 19.4° | 145.0° |
| C05 | N04 | C02 | H7 | 180.0° | 179.9° |
| C05 | N04 | C02 | N01 | 179.7° | 175.4° |
| N04 | C05 | C06 | H1 | 0.0° | 0.1° |
| N04 | C05 | C11 | H4 | 0.1° | 0.3° |
| N04 | C02 | N01 | H5 | 179.6° | 0.0° |
| N04 | C02 | N01 | H6 | 0.3° | 180.0° |
| C02 | N01 | H5 | H6 | 180.0° | 180.0° |
| N01 | C02 | N04 | H7 | 0.3° | 4.6° |
| H1 | C06 | C07 | H2 | 0.1° | 0.0° |
| H2 | C07 | C08 | H3 | 0.1° | 0.0° |
