BRX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | doub | 1.17Å | 1.17Å | |
| C2 | N2 | sing | 1.30Å | 1.30Å | |
| C2 | C1 | sing | 1.41Å | 1.41Å | |
| N2 | C3 | sing | 1.46Å | 1.46Å | |
| C3 | C4 | sing | 1.50Å | 1.50Å | |
| C3 | C5 | sing | 1.44Å | 1.44Å | |
| C4 | O4 | sing | 1.45Å | 1.45Å | |
| C5 | O5 | sing | 1.42Å | 1.42Å | |
| C5 | C6 | sing | 1.40Å | 1.40Å | |
| C6 | C11 | sing | 1.36Å | 1.36Å | Aromatic |
| C6 | C7 | doub | 1.34Å | 1.34Å | Aromatic |
| C11 | C10 | doub | 1.47Å | 1.47Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | N9 | sing | 1.48Å | 1.48Å | |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| N9 | O9B | sing | 1.22Å | 1.22Å | |
| N9 | O9A | doub | 1.22Å | 1.22Å | |
| C8 | C7 | sing | 1.46Å | 1.46Å | Aromatic |
| C1 | BR1 | sing | 1.96Å | 1.96Å | |
| C1 | BR2 | sing | 1.97Å | 1.97Å | |
| N2 | H2 | sing | 1.00Å | 1.00Å | |
| C1 | H1 | sing | 1.10Å | 1.10Å | |
| C3 | H3 | sing | 1.10Å | 1.10Å | |
| C4 | H41C | sing | 1.10Å | 1.10Å | |
| C4 | H42C | sing | 1.10Å | 1.10Å | |
| C5 | H5 | sing | 1.10Å | 1.10Å | |
| O4 | H4 | sing | 0.95Å | 0.95Å | |
| O5 | HA | sing | 0.95Å | 0.95Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | N2 | 122.6° | 122.6° |
| O2 | C2 | C1 | 110.9° | 110.9° |
| N2 | C2 | C1 | 126.2° | 126.2° |
| C2 | N2 | C3 | 129.7° | 129.7° |
| C2 | N2 | H2 | 115.2° | 115.2° |
| C2 | C1 | BR1 | 123.1° | 123.1° |
| C2 | C1 | BR2 | 117.6° | 117.6° |
| C2 | C1 | H1 | 89.0° | 89.0° |
| N2 | C3 | C4 | 110.2° | 110.2° |
| N2 | C3 | C5 | 113.4° | 113.4° |
| C3 | N2 | H2 | 115.1° | 115.1° |
| N2 | C3 | H3 | 127.2° | 127.2° |
| C4 | C3 | C5 | 131.8° | 131.8° |
| C3 | C4 | O4 | 95.5° | 95.5° |
| C4 | C3 | H3 | 88.4° | 88.4° |
| C3 | C4 | H41C | 114.4° | 114.4° |
| C3 | C4 | H42C | 117.2° | 117.2° |
| C3 | C5 | O5 | 97.3° | 97.3° |
| C3 | C5 | C6 | 129.3° | 129.3° |
| C5 | C3 | H3 | 81.3° | 81.3° |
| C3 | C5 | H5 | 114.4° | 114.4° |
| O4 | C4 | H41C | 114.4° | 114.4° |
| O4 | C4 | H42C | 117.2° | 117.2° |
| C4 | O4 | H4 | 109.5° | 109.5° |
| O5 | C5 | C6 | 124.8° | 124.8° |
| O5 | C5 | H5 | 121.3° | 121.3° |
| C5 | O5 | HA | 109.5° | 109.5° |
| C5 | C6 | C11 | 112.3° | 112.3° |
| C5 | C6 | C7 | 122.9° | 122.9° |
| C6 | C5 | H5 | 69.4° | 69.5° |
| C11 | C6 | C7 | 124.2° | 124.2° |
| C6 | C11 | C10 | 118.5° | 118.5° |
| C6 | C11 | H11 | 120.7° | 120.7° |
| C6 | C7 | C8 | 117.5° | 117.5° |
| C6 | C7 | H7 | 121.3° | 121.3° |
| C11 | C10 | C9 | 119.0° | 119.0° |
| C10 | C11 | H11 | 120.7° | 120.7° |
| C11 | C10 | H10 | 120.5° | 120.5° |
| C10 | C9 | N9 | 120.1° | 120.1° |
| C10 | C9 | C8 | 120.1° | 120.1° |
| C9 | C10 | H10 | 120.5° | 120.5° |
| N9 | C9 | C8 | 119.8° | 119.8° |
| C9 | N9 | O9B | 120.0° | 120.0° |
| C9 | N9 | O9A | 119.9° | 119.9° |
| C9 | C8 | C7 | 120.7° | 120.7° |
| C9 | C8 | H8 | 119.7° | 119.7° |
| O9B | N9 | O9A | 120.0° | 120.0° |
| C8 | C7 | H7 | 121.2° | 121.2° |
| C7 | C8 | H8 | 119.6° | 119.6° |
| BR1 | C1 | BR2 | 110.3° | 110.3° |
| BR1 | C1 | H1 | 101.5° | 101.5° |
| BR2 | C1 | H1 | 110.7° | 110.7° |
| H41C | C4 | H42C | 99.3° | 99.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | N2 | C1 | 173.3° | 173.3° |
| O2 | C2 | N2 | C3 | 12.3° | 12.3° |
| O2 | C2 | C1 | BR1 | 91.0° | 91.0° |
| O2 | C2 | C1 | BR2 | 52.9° | 52.9° |
| O2 | C2 | N2 | H2 | 167.7° | 167.7° |
| O2 | C2 | C1 | H1 | 165.8° | 165.8° |
| C2 | N2 | C3 | H2 | 180.0° | 180.0° |
| C2 | N2 | C3 | C4 | 101.3° | 101.3° |
| C2 | N2 | C3 | C5 | 99.7° | 99.7° |
| N2 | C2 | C1 | BR1 | 82.9° | 82.9° |
| N2 | C2 | C1 | BR2 | 133.2° | 133.2° |
| N2 | C2 | C1 | H1 | 20.2° | 20.2° |
| C2 | N2 | C3 | H3 | 2.7° | 2.7° |
| C1 | C2 | N2 | C3 | 161.0° | 161.0° |
| C2 | C1 | BR1 | BR2 | 146.2° | 146.2° |
| C2 | C1 | BR1 | H1 | 96.4° | 96.4° |
| C2 | C1 | BR2 | H1 | 100.2° | 100.2° |
| C1 | C2 | N2 | H2 | 19.0° | 19.0° |
| N2 | C3 | C4 | C5 | 153.8° | 153.8° |
| N2 | C3 | C4 | H3 | 129.4° | 129.4° |
| N2 | C3 | C5 | H3 | 126.9° | 126.9° |
| N2 | C3 | C4 | O4 | 70.1° | 70.1° |
| N2 | C3 | C5 | O5 | 69.7° | 69.7° |
| N2 | C3 | C5 | C6 | 78.3° | 78.3° |
| N2 | C3 | C4 | H41C | 49.8° | 49.8° |
| N2 | C3 | C4 | H42C | 165.5° | 165.5° |
| N2 | C3 | C5 | H5 | 161.0° | 161.1° |
| C4 | C3 | C5 | H3 | 79.9° | 79.9° |
| C3 | C4 | O4 | H41C | 120.0° | 120.0° |
| C3 | C4 | O4 | H42C | 124.4° | 124.4° |
| C4 | C3 | C5 | O5 | 83.5° | 83.5° |
| C4 | C3 | C5 | C6 | 128.5° | 128.5° |
| C4 | C3 | N2 | H2 | 78.7° | 78.7° |
| C3 | C4 | H41C | H42C | 125.6° | 125.6° |
| C4 | C3 | C5 | H5 | 45.8° | 45.8° |
| C3 | C4 | O4 | H4 | 89.7° | 89.7° |
| C5 | C3 | C4 | O4 | 83.7° | 83.7° |
| C3 | C5 | O5 | C6 | 150.0° | 150.0° |
| C3 | C5 | O5 | H5 | 124.4° | 124.4° |
| C3 | C5 | C6 | H5 | 105.3° | 105.3° |
| C3 | C5 | C6 | C11 | 123.4° | 123.4° |
| C3 | C5 | C6 | C7 | 47.9° | 47.9° |
| C5 | C3 | N2 | H2 | 80.3° | 80.3° |
| C5 | C3 | C4 | H41C | 156.3° | 156.3° |
| C5 | C3 | C4 | H42C | 40.7° | 40.7° |
| C3 | C5 | O5 | HA | 42.7° | 42.7° |
| O4 | C4 | C3 | H3 | 160.5° | 160.5° |
| O4 | C4 | H41C | H42C | 125.6° | 125.6° |
| O5 | C5 | C6 | H5 | 114.5° | 114.5° |
| O5 | C5 | C6 | C11 | 16.8° | 16.8° |
| O5 | C5 | C6 | C7 | 171.9° | 171.9° |
| O5 | C5 | C3 | H3 | 163.4° | 163.4° |
| C5 | C6 | C11 | C7 | 171.2° | 171.2° |
| C5 | C6 | C11 | C10 | 173.1° | 173.1° |
| C5 | C6 | C7 | C8 | 173.1° | 173.1° |
| C6 | C5 | C3 | H3 | 48.6° | 48.6° |
| C6 | C5 | O5 | HA | 107.4° | 107.4° |
| C5 | C6 | C11 | H11 | 6.9° | 6.9° |
| C5 | C6 | C7 | H7 | 6.9° | 6.9° |
| C6 | C11 | C10 | H11 | 180.0° | 180.0° |
| C6 | C11 | C10 | C9 | 0.4° | 0.4° |
| C11 | C6 | C7 | C8 | 2.9° | 2.9° |
| C11 | C6 | C5 | H5 | 131.3° | 131.3° |
| C11 | C6 | C7 | H7 | 177.1° | 177.1° |
| C6 | C11 | C10 | H10 | 179.6° | 179.6° |
| C7 | C6 | C11 | C10 | 1.9° | 1.9° |
| C6 | C7 | C8 | C9 | 2.4° | 2.4° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C7 | C6 | C5 | H5 | 57.4° | 57.4° |
| C7 | C6 | C11 | H11 | 178.1° | 178.1° |
| C6 | C7 | C8 | H8 | 177.6° | 177.6° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | N9 | 179.7° | 179.7° |
| C11 | C10 | C9 | C8 | 0.0° | 0.0° |
| C10 | C9 | N9 | C8 | 179.7° | 179.7° |
| C10 | C9 | N9 | O9B | 179.8° | 179.8° |
| C10 | C9 | N9 | O9A | 0.0° | 0.0° |
| C10 | C9 | C8 | C7 | 1.0° | 1.0° |
| C9 | C10 | C11 | H11 | 179.7° | 179.6° |
| C10 | C9 | C8 | H8 | 179.0° | 179.0° |
| C9 | N9 | O9B | O9A | 179.8° | 179.8° |
| N9 | C9 | C8 | C7 | 179.3° | 179.3° |
| N9 | C9 | C10 | H10 | 0.3° | 0.3° |
| N9 | C9 | C8 | H8 | 0.7° | 0.7° |
| C8 | C9 | N9 | O9B | 0.1° | 0.1° |
| C8 | C9 | N9 | O9A | 179.7° | 179.7° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | H7 | 177.6° | 177.6° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| BR1 | C1 | BR2 | H1 | 111.6° | 111.6° |
| H2 | N2 | C3 | H3 | 177.3° | 177.3° |
| H3 | C3 | C4 | H41C | 79.6° | 79.6° |
| H3 | C3 | C4 | H42C | 36.1° | 36.1° |
| H3 | C3 | C5 | H5 | 34.1° | 34.1° |
| H41C | C4 | O4 | H4 | 30.3° | 30.3° |
| H42C | C4 | O4 | H4 | 145.9° | 145.9° |
| H5 | C5 | O5 | HA | 167.1° | 167.1° |
| H11 | C11 | C10 | H10 | 0.3° | 0.3° |
| H7 | C7 | C8 | H8 | 2.4° | 2.4° |
