4ZU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C07 | doub | 1.36Å | 1.55Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.56Å | Aromatic |
| BR10 | C09 | sing | 1.89Å | 1.93Å | |
| C07 | C06 | sing | 1.40Å | 1.56Å | Aromatic |
| C09 | C11 | doub | 1.38Å | 1.53Å | Aromatic |
| C06 | C12 | doub | 1.41Å | 1.52Å | Aromatic |
| C06 | C05 | sing | 1.42Å | 1.54Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.56Å | Aromatic |
| C12 | N13 | sing | 1.37Å | 1.46Å | Aromatic |
| C05 | C04 | doub | 1.36Å | 1.50Å | Aromatic |
| N13 | C04 | sing | 1.38Å | 1.55Å | Aromatic |
| C04 | C02 | sing | 1.47Å | 1.50Å | |
| C02 | O01 | doub | 1.22Å | 1.19Å | |
| C02 | O03 | sing | 1.35Å | 1.40Å | |
| O03 | H1 | sing | 0.97Å | 0.95Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| N13 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C08 | C09 | 119.3° | 120.6° |
| C08 | C07 | C06 | 118.7° | 119.9° |
| C08 | C07 | H3 | 120.7° | 120.1° |
| C07 | C08 | H4 | 120.3° | 119.7° |
| C08 | C09 | BR10 | 121.6° | 119.7° |
| C08 | C09 | C11 | 122.2° | 120.7° |
| C09 | C08 | H4 | 120.3° | 119.7° |
| BR10 | C09 | C11 | 116.2° | 119.6° |
| C07 | C06 | C12 | 120.9° | 119.6° |
| C07 | C06 | C05 | 131.3° | 133.3° |
| C06 | C07 | H3 | 120.6° | 120.1° |
| C09 | C11 | C12 | 117.7° | 119.8° |
| C09 | C11 | H5 | 121.1° | 120.1° |
| C12 | C06 | C05 | 107.7° | 107.0° |
| C06 | C12 | C11 | 121.1° | 119.5° |
| C06 | C12 | N13 | 110.6° | 107.4° |
| C06 | C05 | C04 | 105.5° | 107.7° |
| C06 | C05 | H2 | 127.3° | 126.2° |
| C11 | C12 | N13 | 128.3° | 133.1° |
| C12 | C11 | H5 | 121.1° | 120.1° |
| C12 | N13 | C04 | 105.7° | 108.8° |
| C12 | N13 | H6 | 127.1° | 125.6° |
| C05 | C04 | N13 | 110.6° | 109.1° |
| C05 | C04 | C02 | 125.5° | 125.4° |
| C04 | C05 | H2 | 127.3° | 126.2° |
| N13 | C04 | C02 | 124.0° | 125.5° |
| C04 | N13 | H6 | 127.2° | 125.6° |
| C04 | C02 | O01 | 116.9° | 120.0° |
| C04 | C02 | O03 | 115.4° | 119.9° |
| O01 | C02 | O03 | 121.6° | 120.0° |
| C02 | O03 | H1 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C08 | C09 | H4 | 180.0° | 180.0° |
| C07 | C08 | C09 | BR10 | 178.3° | 180.0° |
| C08 | C07 | C06 | H3 | 180.0° | 180.0° |
| C07 | C08 | C09 | C11 | 0.7° | 0.0° |
| C08 | C07 | C06 | C12 | 0.3° | 0.0° |
| C08 | C07 | C06 | C05 | 179.9° | 179.7° |
| C08 | C09 | BR10 | C11 | 177.7° | 180.0° |
| C09 | C08 | C07 | C06 | 0.6° | 0.0° |
| C08 | C09 | C11 | C12 | 0.5° | 0.0° |
| C09 | C08 | C07 | H3 | 179.4° | 180.0° |
| C08 | C09 | C11 | H5 | 179.5° | 180.0° |
| BR10 | C09 | C11 | C12 | 178.1° | 180.0° |
| BR10 | C09 | C08 | H4 | 1.7° | 0.0° |
| BR10 | C09 | C11 | H5 | 1.9° | 0.0° |
| C07 | C06 | C12 | C05 | 179.8° | 179.8° |
| C07 | C06 | C12 | C11 | 0.0° | 0.0° |
| C07 | C06 | C12 | N13 | 179.9° | 180.0° |
| C07 | C06 | C05 | C04 | 179.5° | 179.7° |
| C07 | C06 | C05 | H2 | 0.4° | 0.2° |
| C06 | C07 | C08 | H4 | 179.4° | 180.0° |
| C09 | C11 | C12 | C06 | 0.1° | 0.0° |
| C09 | C11 | C12 | H5 | 180.0° | 180.0° |
| C09 | C11 | C12 | N13 | 179.8° | 180.0° |
| C11 | C09 | C08 | H4 | 179.2° | 180.0° |
| C06 | C12 | C11 | N13 | 179.9° | 180.0° |
| C12 | C06 | C05 | C04 | 0.3° | 0.1° |
| C06 | C12 | N13 | C04 | 0.4° | 0.5° |
| C12 | C06 | C05 | H2 | 179.7° | 179.9° |
| C12 | C06 | C07 | H3 | 179.7° | 180.0° |
| C06 | C12 | C11 | H5 | 179.9° | 180.0° |
| C06 | C12 | N13 | H6 | 179.6° | 180.0° |
| C05 | C06 | C12 | C11 | 179.9° | 179.8° |
| C05 | C06 | C12 | N13 | 0.1° | 0.3° |
| C06 | C05 | C04 | H2 | 180.0° | 179.9° |
| C06 | C05 | C04 | N13 | 0.5° | 0.3° |
| C06 | C05 | C04 | C02 | 179.1° | 180.0° |
| C05 | C06 | C07 | H3 | 0.1° | 0.3° |
| C11 | C12 | N13 | C04 | 179.5° | 179.5° |
| C11 | C12 | N13 | H6 | 0.4° | 0.0° |
| C12 | N13 | C04 | C05 | 0.6° | 0.5° |
| C12 | N13 | C04 | H6 | 180.0° | 179.5° |
| C12 | N13 | C04 | C02 | 179.0° | 179.8° |
| N13 | C12 | C11 | H5 | 0.2° | 0.0° |
| C05 | C04 | N13 | C02 | 179.6° | 179.7° |
| C05 | C04 | C02 | O01 | 24.9° | 0.1° |
| C05 | C04 | C02 | O03 | 178.0° | 179.8° |
| C05 | C04 | N13 | H6 | 179.4° | 180.0° |
| N13 | C04 | C02 | O01 | 155.6° | 179.7° |
| N13 | C04 | C02 | O03 | 2.5° | 0.6° |
| N13 | C04 | C05 | H2 | 179.5° | 179.8° |
| C04 | C02 | O01 | O03 | 151.3° | 179.7° |
| C04 | C02 | O03 | H1 | 151.7° | 179.7° |
| C02 | C04 | C05 | H2 | 0.9° | 0.1° |
| C02 | C04 | N13 | H6 | 1.0° | 0.3° |
| O01 | C02 | O03 | H1 | 0.0° | 0.0° |
| H3 | C07 | C08 | H4 | 0.7° | 0.0° |
