4A5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.53Å | 1.50Å | |
| C9 | C6 | sing | 1.53Å | 1.48Å | |
| C8 | C6 | sing | 1.53Å | 1.48Å | |
| C6 | C1 | sing | 1.51Å | 1.51Å | |
| BR1 | C4 | sing | 1.89Å | 1.92Å | |
| C1 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | N3 | doub | 1.31Å | 1.33Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.38Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.35Å | Aromatic |
| C5 | N2 | sing | 1.35Å | 1.38Å | Aromatic |
| N2 | C7 | sing | 1.46Å | 1.46Å | |
| O12 | C10 | doub | 1.21Å | 1.22Å | |
| C10 | C7 | sing | 1.51Å | 1.52Å | |
| C10 | O13 | sing | 1.34Å | 1.36Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| O13 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C6 | 59.4° | 60.0° |
| C9 | C8 | C6 | 59.7° | 60.0° |
| C9 | C8 | H2 | 120.1° | 117.5° |
| C9 | C8 | H3 | 120.1° | 117.5° |
| C8 | C9 | H4 | 120.1° | 117.5° |
| C8 | C9 | H5 | 120.1° | 117.5° |
| C9 | C6 | C8 | 60.9° | 60.0° |
| C9 | C6 | C1 | 117.9° | 117.5° |
| C6 | C9 | H4 | 120.1° | 117.6° |
| C6 | C9 | H5 | 120.1° | 117.4° |
| C9 | C6 | H6 | 117.2° | 117.5° |
| C8 | C6 | C1 | 115.0° | 117.5° |
| C6 | C8 | H2 | 120.1° | 117.5° |
| C6 | C8 | H3 | 120.1° | 117.5° |
| C8 | C6 | H6 | 117.3° | 117.5° |
| C6 | C1 | C4 | 125.6° | 125.9° |
| C6 | C1 | N3 | 119.8° | 125.9° |
| C1 | C6 | H6 | 116.7° | 115.6° |
| BR1 | C4 | C1 | 125.2° | 126.1° |
| BR1 | C4 | C5 | 131.5° | 126.0° |
| C4 | C1 | N3 | 114.6° | 108.2° |
| C1 | C4 | C5 | 103.3° | 107.9° |
| C1 | N3 | N2 | 101.9° | 108.2° |
| C4 | C5 | N2 | 105.6° | 107.7° |
| C4 | C5 | H1 | 127.2° | 126.2° |
| N3 | N2 | C5 | 114.6° | 107.9° |
| N3 | N2 | C7 | 117.1° | 126.0° |
| C5 | N2 | C7 | 128.3° | 126.0° |
| N2 | C5 | H1 | 127.2° | 126.1° |
| N2 | C7 | C10 | 110.9° | 109.5° |
| N2 | C7 | H7 | 109.1° | 109.5° |
| N2 | C7 | H8 | 109.1° | 109.5° |
| O12 | C10 | C7 | 126.8° | 120.0° |
| O12 | C10 | O13 | 120.1° | 120.0° |
| C7 | C10 | O13 | 113.1° | 120.0° |
| C10 | C7 | H7 | 109.1° | 109.5° |
| C10 | C7 | H8 | 109.1° | 109.5° |
| C10 | O13 | H9 | 109.5° | 117.0° |
| H2 | C8 | H3 | 109.5° | 115.5° |
| H4 | C9 | H5 | 109.5° | 115.6° |
| H7 | C7 | H8 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C6 | H4 | 109.3° | 107.5° |
| C8 | C9 | C6 | H5 | 109.3° | 107.5° |
| C9 | C8 | C6 | H2 | 109.4° | 107.5° |
| C9 | C8 | C6 | H3 | 109.4° | 107.5° |
| C8 | C9 | C6 | C1 | 104.7° | 107.5° |
| C9 | C8 | H2 | H3 | 144.9° | 145.7° |
| C8 | C9 | H4 | H5 | 145.1° | 145.7° |
| C8 | C9 | C6 | H6 | 107.7° | 107.5° |
| C9 | C6 | C1 | H6 | 147.8° | 145.7° |
| C9 | C6 | C1 | C4 | 79.0° | 171.3° |
| C9 | C6 | C1 | N3 | 101.2° | 8.6° |
| C6 | C9 | H4 | H5 | 145.0° | 145.7° |
| C8 | C6 | C1 | H6 | 143.3° | 145.7° |
| C8 | C6 | C1 | C4 | 147.9° | 120.1° |
| C8 | C6 | C1 | N3 | 32.3° | 60.0° |
| C6 | C8 | H2 | H3 | 144.9° | 145.7° |
| C6 | C1 | C4 | BR1 | 0.4° | 0.1° |
| C6 | C1 | C4 | N3 | 179.8° | 179.9° |
| C6 | C1 | C4 | C5 | 179.8° | 180.0° |
| C6 | C1 | N3 | N2 | 179.7° | 180.0° |
| C1 | C6 | C8 | H2 | 141.3° | 145.0° |
| C1 | C6 | C8 | H3 | 0.1° | 0.0° |
| C1 | C6 | C9 | H4 | 4.7° | 0.0° |
| C1 | C6 | C9 | H5 | 146.0° | 145.0° |
| BR1 | C4 | C1 | C5 | 179.8° | 179.9° |
| BR1 | C4 | C1 | N3 | 179.8° | 180.0° |
| BR1 | C4 | C5 | N2 | 180.0° | 179.9° |
| BR1 | C4 | C5 | H1 | 0.0° | 0.3° |
| C4 | C1 | N3 | N2 | 0.2° | 0.1° |
| C1 | C4 | C5 | N2 | 0.1° | 0.0° |
| C1 | C4 | C5 | H1 | 179.9° | 179.8° |
| C4 | C1 | C6 | H6 | 68.8° | 25.6° |
| N3 | C1 | C4 | C5 | 0.0° | 0.1° |
| C1 | N3 | N2 | C5 | 0.3° | 0.1° |
| C1 | N3 | N2 | C7 | 179.7° | 179.8° |
| N3 | C1 | C6 | H6 | 111.0° | 154.2° |
| C4 | C5 | N2 | N3 | 0.3° | 0.0° |
| C4 | C5 | N2 | H1 | 180.0° | 179.7° |
| C4 | C5 | N2 | C7 | 179.7° | 179.7° |
| N3 | N2 | C5 | C7 | 180.0° | 179.7° |
| N3 | N2 | C7 | C10 | 0.5° | 55.3° |
| N3 | N2 | C5 | H1 | 179.7° | 179.7° |
| N3 | N2 | C7 | H7 | 119.7° | 175.3° |
| N3 | N2 | C7 | H8 | 120.8° | 64.7° |
| C5 | N2 | C7 | C10 | 179.5° | 125.0° |
| C5 | N2 | C7 | H7 | 60.3° | 5.0° |
| C5 | N2 | C7 | H8 | 59.3° | 115.0° |
| N2 | C7 | C10 | O12 | 27.7° | 0.0° |
| N2 | C7 | C10 | H7 | 120.2° | 120.0° |
| N2 | C7 | C10 | H8 | 120.2° | 120.0° |
| N2 | C7 | C10 | O13 | 151.2° | 180.0° |
| C7 | N2 | C5 | H1 | 0.3° | 0.0° |
| N2 | C7 | H7 | H8 | 119.3° | 120.0° |
| O12 | C10 | C7 | O13 | 178.9° | 180.0° |
| O12 | C10 | C7 | H7 | 147.9° | 120.0° |
| O12 | C10 | C7 | H8 | 92.6° | 120.0° |
| O12 | C10 | O13 | H9 | 0.0° | 0.0° |
| C10 | C7 | H7 | H8 | 119.3° | 120.0° |
| C7 | C10 | O13 | H9 | 179.0° | 180.0° |
| O13 | C10 | C7 | H7 | 31.0° | 60.0° |
| O13 | C10 | C7 | H8 | 88.5° | 60.0° |
| H2 | C8 | C9 | H4 | 141.3° | 145.0° |
| H2 | C8 | C9 | H5 | 0.1° | 0.1° |
| H2 | C8 | C6 | H6 | 1.8° | 0.0° |
| H3 | C8 | C9 | H4 | 0.1° | 0.0° |
| H3 | C8 | C9 | H5 | 141.3° | 145.1° |
| H3 | C8 | C6 | H6 | 143.0° | 145.0° |
| H4 | C9 | C6 | H6 | 143.0° | 145.0° |
| H5 | C9 | C6 | H6 | 1.6° | 0.0° |
