9Z0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.22Å | 1.23Å | |
| C02 | N03 | sing | 1.35Å | 1.43Å | |
| C02 | C08 | sing | 1.47Å | 1.49Å | |
| N03 | C04 | sing | 1.47Å | 1.44Å | |
| C04 | C05 | sing | 1.53Å | 1.49Å | |
| C05 | C06 | sing | 1.53Å | 1.50Å | |
| C06 | O07 | sing | 1.43Å | 1.38Å | |
| C08 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | N14 | sing | 1.38Å | 1.35Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | BR1 | sing | 1.89Å | 1.93Å | |
| C10 | C12 | doub | 1.36Å | 1.38Å | Aromatic |
| C12 | BR2 | sing | 1.89Å | 1.94Å | |
| C12 | N14 | sing | 1.36Å | 1.34Å | Aromatic |
| N03 | H03 | sing | 0.97Å | 1.00Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| O07 | H07 | sing | 0.97Å | 0.95Å | |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| N14 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | N03 | 120.3° | 120.0° |
| O01 | C02 | C08 | 119.4° | 120.0° |
| N03 | C02 | C08 | 120.3° | 120.0° |
| C02 | N03 | C04 | 121.1° | 120.0° |
| C02 | N03 | H03 | 119.5° | 120.0° |
| C02 | C08 | C09 | 125.7° | 126.2° |
| C02 | C08 | N14 | 126.2° | 126.2° |
| N03 | C04 | C05 | 118.5° | 109.5° |
| C04 | N03 | H03 | 119.4° | 120.0° |
| N03 | C04 | H041 | 107.1° | 109.4° |
| N03 | C04 | H042 | 107.2° | 109.5° |
| C04 | C05 | C06 | 118.5° | 109.5° |
| C05 | C04 | H041 | 107.2° | 109.5° |
| C05 | C04 | H042 | 107.2° | 109.5° |
| C04 | C05 | H051 | 107.2° | 109.5° |
| C04 | C05 | H052 | 107.2° | 109.5° |
| C05 | C06 | O07 | 119.6° | 109.5° |
| C06 | C05 | H051 | 107.2° | 109.5° |
| C06 | C05 | H052 | 107.2° | 109.4° |
| C05 | C06 | H061 | 106.9° | 109.4° |
| C05 | C06 | H062 | 106.9° | 109.4° |
| O07 | C06 | H061 | 106.9° | 109.5° |
| O07 | C06 | H062 | 106.9° | 109.5° |
| C06 | O07 | H07 | 109.5° | 114.0° |
| C09 | C08 | N14 | 108.1° | 107.5° |
| C08 | C09 | C10 | 106.6° | 107.1° |
| C08 | C09 | H09 | 126.7° | 126.4° |
| C08 | N14 | C12 | 109.9° | 108.6° |
| C08 | N14 | H14 | 125.1° | 125.7° |
| C09 | C10 | BR1 | 127.6° | 126.0° |
| C09 | C10 | C12 | 107.8° | 107.9° |
| C10 | C09 | H09 | 126.7° | 126.5° |
| BR1 | C10 | C12 | 124.6° | 126.0° |
| C10 | C12 | BR2 | 124.6° | 125.6° |
| C10 | C12 | N14 | 107.6° | 108.8° |
| BR2 | C12 | N14 | 127.7° | 125.6° |
| C12 | N14 | H14 | 125.0° | 125.6° |
| H041 | C04 | H042 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | N03 | C08 | 177.7° | 179.7° |
| O01 | C02 | N03 | C04 | 1.0° | 0.0° |
| O01 | C02 | C08 | C09 | 169.8° | 0.1° |
| O01 | C02 | C08 | N14 | 11.6° | 179.7° |
| O01 | C02 | N03 | H03 | 179.0° | 180.0° |
| C02 | N03 | C04 | H03 | 180.0° | 180.0° |
| C02 | N03 | C04 | C05 | 104.7° | 180.0° |
| N03 | C02 | C08 | C09 | 12.4° | 179.8° |
| N03 | C02 | C08 | N14 | 166.2° | 0.6° |
| C02 | N03 | C04 | H041 | 134.0° | 60.0° |
| C02 | N03 | C04 | H042 | 16.6° | 60.0° |
| C08 | C02 | N03 | C04 | 178.7° | 179.7° |
| C02 | C08 | C09 | N14 | 178.8° | 179.7° |
| C02 | C08 | C09 | C10 | 179.7° | 180.0° |
| C02 | C08 | N14 | C12 | 179.7° | 179.9° |
| C08 | C02 | N03 | H03 | 1.3° | 0.3° |
| C02 | C08 | C09 | H09 | 0.3° | 0.1° |
| C02 | C08 | N14 | H14 | 0.3° | 0.1° |
| N03 | C04 | C05 | H041 | 121.3° | 120.0° |
| N03 | C04 | C05 | H042 | 121.3° | 120.0° |
| N03 | C04 | C05 | C06 | 116.1° | 180.0° |
| N03 | C04 | H041 | H042 | 115.9° | 120.0° |
| N03 | C04 | C05 | H051 | 5.2° | 60.0° |
| N03 | C04 | C05 | H052 | 122.6° | 60.0° |
| C04 | C05 | C06 | H051 | 121.3° | 120.0° |
| C04 | C05 | C06 | H052 | 121.3° | 120.0° |
| C04 | C05 | C06 | O07 | 70.3° | 180.0° |
| C05 | C04 | N03 | H03 | 75.3° | 0.0° |
| C05 | C04 | H041 | H042 | 115.9° | 120.0° |
| C04 | C05 | H051 | H052 | 115.9° | 120.0° |
| C04 | C05 | C06 | H061 | 51.1° | 60.0° |
| C04 | C05 | C06 | H062 | 168.3° | 60.0° |
| C05 | C06 | O07 | H061 | 121.5° | 120.0° |
| C05 | C06 | O07 | H062 | 121.4° | 120.0° |
| C06 | C05 | C04 | H041 | 122.6° | 60.0° |
| C06 | C05 | C04 | H042 | 5.2° | 60.0° |
| C06 | C05 | H051 | H052 | 115.9° | 120.0° |
| C05 | C06 | H061 | H062 | 115.4° | 119.9° |
| C05 | C06 | O07 | H07 | 180.0° | 180.0° |
| O07 | C06 | C05 | H051 | 168.4° | 60.0° |
| O07 | C06 | C05 | H052 | 51.0° | 60.0° |
| O07 | C06 | H061 | H062 | 115.4° | 120.0° |
| C08 | C09 | C10 | H09 | 180.0° | 179.9° |
| C08 | C09 | C10 | BR1 | 176.7° | 180.0° |
| C08 | C09 | C10 | C12 | 0.5° | 0.1° |
| C09 | C08 | N14 | C12 | 0.9° | 0.4° |
| C09 | C08 | N14 | H14 | 179.1° | 179.8° |
| N14 | C08 | C09 | C10 | 0.9° | 0.3° |
| C08 | N14 | C12 | C10 | 0.6° | 0.4° |
| C08 | N14 | C12 | BR2 | 179.2° | 179.8° |
| C08 | N14 | C12 | H14 | 180.0° | 179.8° |
| N14 | C08 | C09 | H09 | 179.1° | 179.8° |
| C09 | C10 | BR1 | C12 | 176.8° | 180.0° |
| C09 | C10 | C12 | BR2 | 179.8° | 180.0° |
| C09 | C10 | C12 | N14 | 0.0° | 0.2° |
| BR1 | C10 | C12 | BR2 | 2.4° | 0.0° |
| BR1 | C10 | C12 | N14 | 177.4° | 179.8° |
| BR1 | C10 | C09 | H09 | 3.3° | 0.0° |
| C10 | C12 | BR2 | N14 | 179.8° | 179.7° |
| C12 | C10 | C09 | H09 | 179.5° | 180.0° |
| C10 | C12 | N14 | H14 | 179.4° | 179.8° |
| BR2 | C12 | N14 | H14 | 0.8° | 0.0° |
| H03 | N03 | C04 | H041 | 45.9° | 120.0° |
| H03 | N03 | C04 | H042 | 163.4° | 120.0° |
| H041 | C04 | C05 | H051 | 116.1° | 180.0° |
| H041 | C04 | C05 | H052 | 1.3° | 60.0° |
| H042 | C04 | C05 | H051 | 126.5° | 60.0° |
| H042 | C04 | C05 | H052 | 116.1° | NaN° |
| H051 | C05 | C06 | H061 | 70.1° | 180.0° |
| H051 | C05 | C06 | H062 | 47.0° | 60.0° |
| H052 | C05 | C06 | H061 | 172.4° | 60.0° |
| H052 | C05 | C06 | H062 | 70.4° | 180.0° |
| H061 | C06 | O07 | H07 | 58.5° | 60.0° |
| H062 | C06 | O07 | H07 | 58.5° | 60.0° |
