J58
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C02 | sing | 1.89Å | 1.91Å | |
| N03 | C02 | sing | 1.34Å | 1.31Å | Aromatic |
| N03 | N04 | sing | 1.40Å | 1.36Å | Aromatic |
| C02 | C06 | doub | 1.38Å | 1.42Å | Aromatic |
| N04 | C05 | doub | 1.32Å | 1.36Å | Aromatic |
| C06 | C05 | sing | 1.47Å | 1.37Å | Aromatic |
| C06 | C07 | sing | 1.41Å | 1.42Å | Aromatic |
| C05 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| C07 | C08 | doub | 1.36Å | 1.38Å | Aromatic |
| C10 | C09 | doub | 1.36Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.40Å | 1.40Å | Aromatic |
| C08 | N11 | sing | 1.40Å | 1.45Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C07 | H2 | sing | 1.08Å | 1.08Å | |
| C09 | H3 | sing | 1.08Å | 1.08Å | |
| N03 | H4 | sing | 0.97Å | 1.00Å | |
| N11 | H5 | sing | 0.97Å | 1.00Å | |
| N11 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C02 | N03 | 124.2° | 126.1° |
| BR | C02 | C06 | 126.5° | 126.1° |
| C02 | N03 | N04 | 108.2° | 109.9° |
| N03 | C02 | C06 | 109.3° | 107.9° |
| C02 | N03 | H4 | 125.9° | 125.0° |
| N03 | N04 | C05 | 109.1° | 109.0° |
| N04 | N03 | H4 | 125.9° | 125.1° |
| C02 | C06 | C05 | 105.4° | 106.4° |
| C02 | C06 | C07 | 133.0° | 134.7° |
| N04 | C05 | C06 | 108.0° | 106.7° |
| N04 | C05 | C10 | 132.2° | 134.6° |
| C05 | C06 | C07 | 121.5° | 118.8° |
| C06 | C05 | C10 | 119.8° | 118.6° |
| C06 | C07 | C08 | 118.6° | 119.5° |
| C06 | C07 | H2 | 120.7° | 120.3° |
| C05 | C10 | C09 | 119.1° | 119.7° |
| C05 | C10 | H1 | 120.4° | 120.1° |
| C07 | C08 | C09 | 120.2° | 121.5° |
| C07 | C08 | N11 | 119.0° | 119.3° |
| C08 | C07 | H2 | 120.7° | 120.2° |
| C10 | C09 | C08 | 120.7° | 121.8° |
| C09 | C10 | H1 | 120.4° | 120.1° |
| C10 | C09 | H3 | 119.6° | 119.1° |
| C09 | C08 | N11 | 120.8° | 119.2° |
| C08 | C09 | H3 | 119.6° | 119.1° |
| C08 | N11 | H5 | 109.5° | 119.9° |
| C08 | N11 | H6 | 109.5° | 120.0° |
| H5 | N11 | H6 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C02 | N03 | C06 | 179.5° | 180.0° |
| BR | C02 | N03 | N04 | 179.0° | 180.0° |
| BR | C02 | C06 | C05 | 179.0° | 180.0° |
| BR | C02 | C06 | C07 | 1.3° | 0.0° |
| BR | C02 | N03 | H4 | 1.0° | 0.1° |
| C02 | N03 | N04 | H4 | 180.0° | 179.9° |
| C02 | N03 | N04 | C05 | 0.9° | 0.0° |
| N03 | C02 | C06 | C05 | 1.5° | 0.0° |
| N03 | C02 | C06 | C07 | 179.2° | 180.0° |
| N04 | N03 | C02 | C06 | 1.5° | 0.0° |
| N03 | N04 | C05 | C06 | 0.1° | 0.0° |
| N03 | N04 | C05 | C10 | 179.4° | 180.0° |
| C02 | C06 | C05 | N04 | 0.9° | 0.0° |
| C02 | C06 | C05 | C07 | 178.0° | 180.0° |
| C02 | C06 | C05 | C10 | 179.6° | 180.0° |
| C02 | C06 | C07 | C08 | 178.7° | 180.0° |
| C02 | C06 | C07 | H2 | 1.3° | 0.1° |
| C06 | C02 | N03 | H4 | 178.5° | 179.9° |
| N04 | C05 | C06 | C10 | 179.4° | 180.0° |
| N04 | C05 | C06 | C07 | 178.9° | 180.0° |
| N04 | C05 | C10 | C09 | 179.4° | 180.0° |
| N04 | C05 | C10 | H1 | 0.6° | 0.2° |
| C05 | N04 | N03 | H4 | 179.1° | 179.9° |
| C05 | C06 | C07 | C08 | 1.4° | 0.0° |
| C06 | C05 | C10 | C09 | 1.4° | 0.0° |
| C06 | C05 | C10 | H1 | 178.6° | 179.8° |
| C05 | C06 | C07 | H2 | 178.6° | 179.9° |
| C07 | C06 | C05 | C10 | 1.6° | 0.0° |
| C06 | C07 | C08 | H2 | 180.0° | 179.9° |
| C06 | C07 | C08 | C09 | 0.8° | 0.0° |
| C06 | C07 | C08 | N11 | 179.9° | 180.0° |
| C05 | C10 | C09 | H1 | 180.0° | 179.8° |
| C05 | C10 | C09 | C08 | 0.8° | 0.1° |
| C05 | C10 | C09 | H3 | 179.1° | 179.7° |
| C07 | C08 | C09 | C10 | 0.6° | 0.1° |
| C07 | C08 | C09 | N11 | 179.0° | 180.0° |
| C07 | C08 | C09 | H3 | 179.4° | 179.7° |
| C07 | C08 | N11 | H5 | 180.0° | 0.0° |
| C07 | C08 | N11 | H6 | 60.0° | 180.0° |
| C10 | C09 | C08 | H3 | 180.0° | 179.6° |
| C10 | C09 | C08 | N11 | 179.6° | 179.9° |
| C08 | C09 | C10 | H1 | 179.1° | 179.7° |
| C09 | C08 | C07 | H2 | 179.2° | 179.9° |
| C09 | C08 | N11 | H5 | 1.0° | 180.0° |
| C09 | C08 | N11 | H6 | 121.0° | 0.0° |
| N11 | C08 | C07 | H2 | 0.1° | 0.1° |
| N11 | C08 | C09 | H3 | 0.3° | 0.3° |
| C08 | N11 | H5 | H6 | 120.0° | 180.0° |
| H1 | C10 | C09 | H3 | 0.9° | 0.1° |
