S9E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N03 | C04 | sing | 1.34Å | 1.34Å | Aromatic |
| N03 | C02 | doub | 1.31Å | 1.34Å | Aromatic |
| BR1 | C02 | sing | 1.89Å | 1.96Å | |
| C04 | C05 | doub | 1.35Å | 1.36Å | Aromatic |
| C02 | N06 | sing | 1.36Å | 1.35Å | Aromatic |
| C05 | N06 | sing | 1.37Å | 1.32Å | Aromatic |
| N06 | C07 | sing | 1.39Å | 1.43Å | |
| C12 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | N08 | sing | 1.33Å | 1.32Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| N08 | C09 | doub | 1.32Å | 1.33Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C13 | sing | 1.47Å | 1.60Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | O1 | doub | 1.21Å | 1.43Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | N03 | C02 | 108.1° | 109.4° |
| N03 | C04 | C05 | 107.7° | 108.3° |
| N03 | C04 | H4 | 126.1° | 125.8° |
| N03 | C02 | BR1 | 124.9° | 125.7° |
| N03 | C02 | N06 | 107.7° | 108.6° |
| BR1 | C02 | N06 | 127.4° | 125.7° |
| C04 | C05 | N06 | 108.1° | 106.8° |
| C05 | C04 | H4 | 126.2° | 125.9° |
| C04 | C05 | H5 | 125.9° | 126.6° |
| C02 | N06 | C05 | 108.4° | 107.0° |
| C02 | N06 | C07 | 127.1° | 126.5° |
| C05 | N06 | C07 | 124.5° | 126.5° |
| N06 | C05 | H5 | 126.0° | 126.5° |
| N06 | C07 | C12 | 119.8° | 119.6° |
| N06 | C07 | N08 | 119.1° | 119.5° |
| C07 | C12 | C11 | 119.8° | 119.3° |
| C12 | C07 | N08 | 121.0° | 120.9° |
| C07 | C12 | H8 | 120.1° | 120.3° |
| C12 | C11 | C10 | 117.1° | 118.3° |
| C12 | C11 | H7 | 121.5° | 120.8° |
| C11 | C12 | H8 | 120.1° | 120.4° |
| C07 | N08 | C09 | 121.0° | 121.8° |
| C11 | C10 | C09 | 120.3° | 119.0° |
| C11 | C10 | C13 | 119.5° | 120.5° |
| C10 | C11 | H7 | 121.5° | 120.9° |
| N08 | C09 | C10 | 120.8° | 120.6° |
| N08 | C09 | H6 | 119.6° | 119.7° |
| C09 | C10 | C13 | 120.2° | 120.5° |
| C10 | C09 | H6 | 119.6° | 119.7° |
| C10 | C13 | H1 | 118.9° | 120.0° |
| C10 | C13 | O1 | 122.1° | 120.0° |
| H1 | C13 | O1 | 119.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C04 | N03 | C02 | BR1 | 180.0° | 179.7° |
| N03 | C04 | C05 | H4 | 180.0° | 180.0° |
| C04 | N03 | C02 | N06 | 0.0° | 0.0° |
| N03 | C04 | C05 | N06 | 0.1° | 0.0° |
| N03 | C04 | C05 | H5 | 179.9° | 179.9° |
| N03 | C02 | BR1 | N06 | 180.0° | 179.7° |
| C02 | N03 | C04 | C05 | 0.0° | 0.0° |
| N03 | C02 | N06 | C05 | 0.1° | 0.0° |
| N03 | C02 | N06 | C07 | 179.9° | 180.0° |
| C02 | N03 | C04 | H4 | 180.0° | 180.0° |
| BR1 | C02 | N06 | C05 | 179.9° | 179.7° |
| BR1 | C02 | N06 | C07 | 0.1° | 0.2° |
| C04 | C05 | N06 | C02 | 0.1° | 0.0° |
| C04 | C05 | N06 | H5 | 180.0° | 179.9° |
| C04 | C05 | N06 | C07 | 179.9° | 180.0° |
| C02 | N06 | C05 | C07 | 179.8° | 179.9° |
| C02 | N06 | C07 | C12 | 89.9° | 174.1° |
| C02 | N06 | C07 | N08 | 90.9° | 5.4° |
| C02 | N06 | C05 | H5 | 179.9° | 179.9° |
| C05 | N06 | C07 | C12 | 90.3° | 6.0° |
| C05 | N06 | C07 | N08 | 88.9° | 174.6° |
| N06 | C05 | C04 | H4 | 179.9° | 180.0° |
| N06 | C07 | C12 | N08 | 179.2° | 179.4° |
| N06 | C07 | C12 | C11 | 179.7° | 179.7° |
| N06 | C07 | N08 | C09 | 179.6° | 180.0° |
| C07 | N06 | C05 | H5 | 0.1° | 0.1° |
| N06 | C07 | C12 | H8 | 0.3° | 0.5° |
| C07 | C12 | C11 | H8 | 180.0° | 179.8° |
| C07 | C12 | C11 | C10 | 0.3° | 0.0° |
| C12 | C07 | N08 | C09 | 0.5° | 0.6° |
| C07 | C12 | C11 | H7 | 179.7° | 180.0° |
| C11 | C12 | C07 | N08 | 0.5° | 0.3° |
| C12 | C11 | C10 | H7 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.0° | 0.0° |
| C12 | C11 | C10 | C13 | 180.0° | 179.7° |
| C07 | N08 | C09 | C10 | 0.2° | 0.6° |
| C07 | N08 | C09 | H6 | 179.8° | 179.5° |
| N08 | C07 | C12 | H8 | 179.5° | 180.0° |
| C11 | C10 | C09 | N08 | 0.0° | 0.3° |
| C11 | C10 | C09 | C13 | 180.0° | 179.7° |
| C11 | C10 | C13 | H1 | 19.8° | 179.7° |
| C11 | C10 | C09 | H6 | 179.9° | 179.7° |
| C10 | C11 | C12 | H8 | 179.7° | 179.8° |
| C11 | C10 | C13 | O1 | 160.2° | 0.3° |
| N08 | C09 | C10 | H6 | 180.0° | 179.9° |
| N08 | C09 | C10 | C13 | 180.0° | 180.0° |
| C09 | C10 | C13 | H1 | 160.2° | 0.1° |
| C09 | C10 | C11 | H7 | 180.0° | 180.0° |
| C09 | C10 | C13 | O1 | 19.8° | 180.0° |
| C10 | C13 | H1 | O1 | 180.0° | 180.0° |
| C13 | C10 | C09 | H6 | 0.0° | 0.1° |
| C13 | C10 | C11 | H7 | 0.0° | 0.3° |
| H4 | C04 | C05 | H5 | 0.1° | 0.1° |
| H7 | C11 | C12 | H8 | 0.3° | 0.2° |
