MWN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C4 | doub | 1.21Å | 1.22Å | |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| C5 | O3 | sing | 1.43Å | 1.42Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C4 | N | sing | 1.34Å | 1.35Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| N | C3 | sing | 1.39Å | 1.38Å | |
| C7 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.41Å | 1.41Å | Aromatic |
| C8 | BR | sing | 1.89Å | 1.90Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.47Å | 1.49Å | |
| O1 | C1 | doub | 1.22Å | 1.21Å | |
| C1 | O | sing | 1.35Å | 1.34Å | |
| O | C | sing | 1.45Å | 1.45Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C4 | C5 | 125.1° | 126.5° |
| O2 | C4 | N | 126.1° | 126.4° |
| C4 | C5 | O3 | 107.3° | 110.6° |
| C4 | C5 | C6 | 101.7° | 104.0° |
| C5 | C4 | N | 108.7° | 107.1° |
| C4 | C5 | H1 | 112.9° | 110.5° |
| O3 | C5 | C6 | 106.2° | 110.6° |
| O3 | C5 | H1 | 114.6° | 110.5° |
| C5 | O3 | H3 | 109.5° | 114.0° |
| C5 | C6 | C7 | 131.3° | 132.8° |
| C5 | C6 | C3 | 108.1° | 106.3° |
| C6 | C5 | H1 | 113.1° | 110.6° |
| C4 | N | C3 | 111.3° | 112.4° |
| C4 | N | H4 | 124.4° | 123.8° |
| C7 | C6 | C3 | 120.4° | 120.9° |
| C6 | C7 | C8 | 118.9° | 120.3° |
| C6 | C7 | H2 | 120.5° | 119.8° |
| C6 | C3 | N | 109.7° | 110.3° |
| C6 | C3 | C2 | 120.1° | 118.8° |
| N | C3 | C2 | 130.2° | 130.8° |
| C3 | N | H4 | 124.3° | 123.8° |
| C7 | C8 | BR | 118.9° | 120.0° |
| C7 | C8 | C9 | 122.0° | 120.0° |
| C8 | C7 | H2 | 120.6° | 119.9° |
| C3 | C2 | C9 | 119.0° | 119.8° |
| C3 | C2 | C1 | 123.7° | 120.1° |
| BR | C8 | C9 | 119.0° | 120.0° |
| C8 | C9 | C2 | 119.5° | 120.2° |
| C8 | C9 | H5 | 120.2° | 119.9° |
| C9 | C2 | C1 | 117.3° | 120.1° |
| C2 | C9 | H5 | 120.2° | 119.9° |
| C2 | C1 | O1 | 124.2° | 120.0° |
| C2 | C1 | O | 111.8° | 120.0° |
| O1 | C1 | O | 124.0° | 120.0° |
| C1 | O | C | 116.5° | 117.0° |
| O | C | H6 | 109.5° | 109.5° |
| O | C | H7 | 109.5° | 109.5° |
| O | C | H8 | 109.5° | 109.4° |
| H6 | C | H7 | 109.4° | 109.5° |
| H6 | C | H8 | 109.5° | 109.4° |
| H7 | C | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C4 | C5 | N | 177.4° | 179.7° |
| O2 | C4 | C5 | O3 | 71.5° | 61.1° |
| O2 | C4 | C5 | C6 | 177.2° | 179.8° |
| O2 | C4 | N | C3 | 179.8° | 179.7° |
| O2 | C4 | C5 | H1 | 55.7° | 61.5° |
| O2 | C4 | N | H4 | 0.2° | 0.3° |
| C4 | C5 | O3 | C6 | 108.2° | 114.6° |
| C4 | C5 | O3 | H1 | 126.2° | 122.6° |
| C4 | C5 | C6 | H1 | 121.3° | 118.7° |
| C4 | C5 | C6 | C7 | 177.6° | 180.0° |
| C4 | C5 | C6 | C3 | 6.5° | 0.1° |
| C5 | C4 | N | C3 | 2.4° | 0.0° |
| C4 | C5 | O3 | H3 | 23.2° | 61.4° |
| C5 | C4 | N | H4 | 177.6° | 180.0° |
| O3 | C5 | C6 | H1 | 126.5° | 122.7° |
| O3 | C5 | C4 | N | 105.9° | 118.6° |
| O3 | C5 | C6 | C7 | 70.2° | 61.3° |
| O3 | C5 | C6 | C3 | 105.6° | 118.6° |
| C6 | C5 | C4 | N | 5.4° | 0.0° |
| C5 | C6 | C7 | C3 | 175.4° | 179.9° |
| C5 | C6 | C3 | N | 5.6° | 0.1° |
| C5 | C6 | C7 | C8 | 173.7° | 179.9° |
| C5 | C6 | C3 | C2 | 175.1° | 180.0° |
| C5 | C6 | C7 | H2 | 6.3° | 0.1° |
| C6 | C5 | O3 | H3 | 131.3° | 176.0° |
| C4 | N | C3 | C6 | 2.0° | 0.1° |
| C4 | N | C3 | H4 | 180.0° | 180.0° |
| C4 | N | C3 | C2 | 178.7° | 180.0° |
| N | C4 | C5 | H1 | 126.9° | 118.7° |
| C7 | C6 | C3 | N | 178.0° | 180.0° |
| C6 | C7 | C8 | H2 | 180.0° | 180.0° |
| C7 | C6 | C3 | C2 | 1.3° | 0.1° |
| C6 | C7 | C8 | BR | 174.6° | 180.0° |
| C6 | C7 | C8 | C9 | 1.7° | 0.0° |
| C7 | C6 | C5 | H1 | 56.3° | 61.4° |
| C6 | C3 | N | C2 | 179.2° | 180.0° |
| C3 | C6 | C7 | C8 | 1.7° | 0.0° |
| C6 | C3 | C2 | C9 | 0.8° | 0.0° |
| C6 | C3 | C2 | C1 | 176.9° | 180.0° |
| C3 | C6 | C5 | H1 | 127.8° | 118.7° |
| C3 | C6 | C7 | H2 | 178.3° | 180.0° |
| C6 | C3 | N | H4 | 178.0° | 179.9° |
| N | C3 | C2 | C9 | 178.3° | 180.0° |
| N | C3 | C2 | C1 | 3.9° | 0.0° |
| C7 | C8 | BR | C9 | 176.5° | 180.0° |
| C7 | C8 | C9 | C2 | 1.3° | 0.0° |
| C7 | C8 | C9 | H5 | 178.7° | 180.0° |
| C3 | C2 | C9 | C8 | 0.8° | 0.0° |
| C3 | C2 | C9 | C1 | 177.9° | 180.0° |
| C3 | C2 | C1 | O1 | 6.8° | 0.0° |
| C3 | C2 | C1 | O | 174.0° | 180.0° |
| C2 | C3 | N | H4 | 1.3° | 0.0° |
| C3 | C2 | C9 | H5 | 179.2° | 180.0° |
| BR | C8 | C9 | C2 | 175.1° | 180.0° |
| BR | C8 | C7 | H2 | 5.4° | 0.0° |
| BR | C8 | C9 | H5 | 4.9° | 0.1° |
| C8 | C9 | C2 | H5 | 180.0° | 179.9° |
| C8 | C9 | C2 | C1 | 177.1° | 180.0° |
| C9 | C8 | C7 | H2 | 178.2° | 180.0° |
| C9 | C2 | C1 | O1 | 171.0° | 180.0° |
| C9 | C2 | C1 | O | 8.2° | 0.0° |
| C2 | C1 | O1 | O | 179.1° | 180.0° |
| C2 | C1 | O | C | 175.6° | 180.0° |
| C1 | C2 | C9 | H5 | 2.9° | 0.1° |
| O1 | C1 | O | C | 3.6° | 0.0° |
| C1 | O | C | H6 | 180.0° | 60.1° |
| C1 | O | C | H7 | 60.0° | 60.0° |
| C1 | O | C | H8 | 60.0° | 180.0° |
| O | C | H6 | H7 | 120.0° | 120.1° |
| O | C | H6 | H8 | 120.0° | 119.9° |
| O | C | H7 | H8 | 120.0° | 120.0° |
| H1 | C5 | O3 | H3 | 103.0° | 61.2° |
| H6 | C | H7 | H8 | 120.0° | 120.0° |
