98K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C02 | sing | 1.74Å | 1.79Å | |
| C02 | N03 | sing | 1.36Å | 1.33Å | Aromatic |
| C02 | N10 | doub | 1.30Å | 1.33Å | Aromatic |
| N03 | C04 | sing | 1.38Å | 1.36Å | Aromatic |
| N10 | C09 | sing | 1.36Å | 1.37Å | Aromatic |
| C04 | C09 | doub | 1.40Å | 1.37Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.43Å | Aromatic |
| C09 | C08 | sing | 1.40Å | 1.42Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | doub | 1.37Å | 1.40Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.40Å | Aromatic |
| N03 | H1 | sing | 0.97Å | 1.00Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C02 | N03 | 124.9° | 124.9° |
| CL | C02 | N10 | 126.1° | 125.0° |
| N03 | C02 | N10 | 109.0° | 110.1° |
| C02 | N03 | C04 | 109.0° | 107.3° |
| C02 | N03 | H1 | 125.5° | 126.4° |
| C02 | N10 | C09 | 108.3° | 109.6° |
| N03 | C04 | C09 | 106.5° | 106.1° |
| N03 | C04 | C05 | 133.0° | 134.1° |
| C04 | N03 | H1 | 125.5° | 126.3° |
| N10 | C09 | C04 | 107.2° | 107.0° |
| N10 | C09 | C08 | 133.5° | 133.5° |
| C09 | C04 | C05 | 120.5° | 119.8° |
| C04 | C09 | C08 | 119.4° | 119.5° |
| C04 | C05 | C06 | 120.0° | 119.7° |
| C04 | C05 | H2 | 120.0° | 120.2° |
| C09 | C08 | C07 | 120.2° | 119.9° |
| C09 | C08 | H5 | 119.9° | 120.1° |
| C05 | C06 | C07 | 119.6° | 120.5° |
| C06 | C05 | H2 | 120.0° | 120.2° |
| C05 | C06 | H3 | 120.2° | 119.7° |
| C08 | C07 | C06 | 120.3° | 120.6° |
| C08 | C07 | H4 | 119.9° | 119.6° |
| C07 | C08 | H5 | 119.9° | 120.1° |
| C07 | C06 | H3 | 120.2° | 119.8° |
| C06 | C07 | H4 | 119.9° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C02 | N03 | N10 | 179.9° | 179.7° |
| CL | C02 | N03 | C04 | 179.5° | 180.0° |
| CL | C02 | N10 | C09 | 179.8° | 179.9° |
| CL | C02 | N03 | H1 | 0.5° | 0.1° |
| C02 | N03 | C04 | H1 | 180.0° | 180.0° |
| N03 | C02 | N10 | C09 | 0.1° | 0.4° |
| C02 | N03 | C04 | C09 | 0.4° | 0.0° |
| C02 | N03 | C04 | C05 | 179.9° | 180.0° |
| N10 | C02 | N03 | C04 | 0.4° | 0.3° |
| C02 | N10 | C09 | C04 | 0.2° | 0.3° |
| C02 | N10 | C09 | C08 | 179.8° | 179.8° |
| N10 | C02 | N03 | H1 | 179.7° | 179.8° |
| N03 | C04 | C09 | N10 | 0.4° | 0.2° |
| N03 | C04 | C09 | C05 | 179.6° | 180.0° |
| N03 | C04 | C09 | C08 | 179.6° | 179.9° |
| N03 | C04 | C05 | C06 | 179.5° | 180.0° |
| N03 | C04 | C05 | H2 | 0.5° | 0.1° |
| N10 | C09 | C04 | C08 | 180.0° | 179.9° |
| N10 | C09 | C04 | C05 | 179.9° | 179.8° |
| N10 | C09 | C08 | C07 | 179.9° | 179.7° |
| N10 | C09 | C08 | H5 | 0.1° | 0.2° |
| C09 | C04 | C05 | C06 | 0.1° | 0.1° |
| C04 | C09 | C08 | C07 | 0.1° | 0.1° |
| C09 | C04 | N03 | H1 | 179.6° | 180.0° |
| C09 | C04 | C05 | H2 | 179.9° | 180.0° |
| C04 | C09 | C08 | H5 | 179.9° | 179.9° |
| C05 | C04 | C09 | C08 | 0.1° | 0.1° |
| C04 | C05 | C06 | H2 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 0.0° | 0.0° |
| C05 | C04 | N03 | H1 | 0.1° | 0.1° |
| C04 | C05 | C06 | H3 | 180.0° | 180.0° |
| C09 | C08 | C07 | H5 | 180.0° | 179.9° |
| C09 | C08 | C07 | C06 | 0.1° | 0.1° |
| C09 | C08 | C07 | H4 | 179.8° | 179.9° |
| C05 | C06 | C07 | C08 | 0.1° | 0.0° |
| C05 | C06 | C07 | H3 | 180.0° | 179.9° |
| C05 | C06 | C07 | H4 | 179.9° | 180.0° |
| C08 | C07 | C06 | H4 | 180.0° | 180.0° |
| C08 | C07 | C06 | H3 | 179.9° | 180.0° |
| C07 | C06 | C05 | H2 | 180.0° | 180.0° |
| C06 | C07 | C08 | H5 | 179.9° | 180.0° |
| H2 | C05 | C06 | H3 | 0.0° | 0.1° |
| H3 | C06 | C07 | H4 | 0.1° | 0.0° |
| H4 | C07 | C08 | H5 | 0.2° | 0.0° |
