A1BQ5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.33Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.35Å | 1.34Å | |
| O1 | C5 | doub | 1.22Å | 1.22Å | |
| C5 | C6 | sing | 1.47Å | 1.51Å | |
| C6 | N2 | sing | 1.37Å | 1.35Å | Aromatic |
| N2 | N3 | sing | 1.28Å | 1.37Å | Aromatic |
| N3 | C7 | doub | 1.31Å | 1.33Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | C8 | doub | 1.39Å | 1.43Å | Aromatic |
| C8 | BR | sing | 1.89Å | 1.89Å | |
| C9 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C9 | sing | 1.53Å | 1.53Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 122.9° | 120.0° |
| N | C | C1 | 116.1° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| C | N | H3 | 120.0° | 120.0° |
| O | C | C1 | 121.0° | 120.0° |
| C | C1 | C2 | 112.1° | 109.5° |
| C | C1 | C9 | 115.2° | 109.7° |
| C | C1 | H | 107.5° | 109.6° |
| C1 | C2 | C3 | 110.0° | 109.7° |
| C2 | C1 | C9 | 107.1° | 109.2° |
| C2 | C1 | H | 107.3° | 109.5° |
| C1 | C2 | H5 | 109.3° | 109.4° |
| C1 | C2 | H4 | 109.3° | 109.5° |
| C2 | C3 | C4 | 111.1° | 109.3° |
| C3 | C2 | H5 | 109.3° | 109.3° |
| C3 | C2 | H4 | 109.3° | 109.4° |
| C2 | C3 | H7 | 109.1° | 109.5° |
| C2 | C3 | H6 | 109.1° | 109.5° |
| C3 | C4 | N1 | 112.2° | 108.8° |
| C3 | C4 | H9 | 108.8° | 109.6° |
| C3 | C4 | H8 | 108.8° | 109.7° |
| C4 | C3 | H7 | 109.1° | 109.5° |
| C4 | C3 | H6 | 109.1° | 109.5° |
| C4 | N1 | C5 | 124.1° | 120.6° |
| C4 | N1 | C9 | 112.3° | 118.8° |
| N1 | C4 | H9 | 108.8° | 109.6° |
| N1 | C4 | H8 | 108.8° | 109.6° |
| N1 | C5 | O1 | 122.4° | 120.0° |
| N1 | C5 | C6 | 119.7° | 120.0° |
| C5 | N1 | C9 | 123.6° | 120.6° |
| O1 | C5 | C6 | 117.8° | 120.0° |
| C5 | C6 | N2 | 121.2° | 126.9° |
| C5 | C6 | C8 | 133.1° | 126.9° |
| C6 | N2 | N3 | 112.6° | 109.6° |
| N2 | C6 | C8 | 105.6° | 106.2° |
| C6 | N2 | H1 | 123.7° | 125.1° |
| N2 | N3 | C7 | 106.0° | 111.0° |
| N3 | N2 | H1 | 123.7° | 125.3° |
| N3 | C7 | C8 | 111.1° | 107.9° |
| N3 | C7 | H10 | 124.4° | 126.1° |
| C7 | C8 | C6 | 104.7° | 105.3° |
| C7 | C8 | BR | 125.2° | 127.3° |
| C8 | C7 | H10 | 124.5° | 126.0° |
| C6 | C8 | BR | 130.0° | 127.3° |
| N1 | C9 | C1 | 109.3° | 108.7° |
| N1 | C9 | H12 | 109.5° | 109.7° |
| N1 | C9 | H11 | 109.5° | 109.5° |
| C9 | C1 | H | 107.4° | 109.3° |
| C1 | C9 | H12 | 109.5° | 109.6° |
| C1 | C9 | H11 | 109.5° | 109.6° |
| H9 | C4 | H8 | 109.5° | 109.6° |
| H2 | N | H3 | 120.0° | 119.9° |
| H5 | C2 | H4 | 109.5° | 109.4° |
| H7 | C3 | H6 | 109.5° | 109.5° |
| H12 | C9 | H11 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 178.9° | 179.9° |
| N | C | C1 | C2 | 92.4° | 180.0° |
| N | C | C1 | C9 | 144.9° | 60.1° |
| C | N | H2 | H3 | 180.0° | 179.9° |
| N | C | C1 | H | 25.3° | 59.9° |
| O | C | C1 | C2 | 88.7° | 0.1° |
| O | C | C1 | C9 | 34.1° | 120.0° |
| O | C | N | H2 | 0.0° | 180.0° |
| O | C | N | H3 | 180.0° | 0.1° |
| O | C | C1 | H | 153.7° | 120.0° |
| C | C1 | C2 | C9 | 127.2° | 120.2° |
| C | C1 | C2 | H | 117.8° | 120.2° |
| C | C1 | C2 | C3 | 172.7° | 178.7° |
| C | C1 | C9 | N1 | 171.1° | 174.6° |
| C | C1 | C9 | H | 119.6° | 120.1° |
| C1 | C | N | H2 | 179.0° | 0.1° |
| C1 | C | N | H3 | 1.0° | 180.0° |
| C | C1 | C2 | H5 | 52.6° | 58.7° |
| C | C1 | C2 | H4 | 67.2° | 61.3° |
| C | C1 | C9 | H12 | 51.2° | 65.6° |
| C | C1 | C9 | H11 | 68.9° | 54.9° |
| C1 | C2 | C3 | H5 | 120.1° | 120.0° |
| C1 | C2 | C3 | H4 | 120.1° | 120.1° |
| C1 | C2 | C3 | C4 | 54.2° | 61.2° |
| C2 | C1 | C9 | N1 | 63.5° | 54.5° |
| C2 | C1 | C9 | H | 115.0° | 119.8° |
| C1 | C2 | H5 | H4 | 119.7° | 120.0° |
| C1 | C2 | C3 | H7 | 66.1° | 178.9° |
| C1 | C2 | C3 | H6 | 174.4° | 58.7° |
| C2 | C1 | C9 | H12 | 176.5° | 174.4° |
| C2 | C1 | C9 | H11 | 56.5° | 65.1° |
| C2 | C3 | C4 | H7 | 120.2° | 119.9° |
| C2 | C3 | C4 | H6 | 120.2° | 119.9° |
| C2 | C3 | C4 | N1 | 50.5° | 54.6° |
| C3 | C2 | C1 | C9 | 60.1° | 61.2° |
| C2 | C3 | C4 | H9 | 170.9° | 65.1° |
| C2 | C3 | C4 | H8 | 69.9° | 174.5° |
| C3 | C2 | C1 | H | 54.9° | 58.5° |
| C3 | C2 | H5 | H4 | 119.8° | 119.8° |
| C2 | C3 | H7 | H6 | 119.3° | 120.1° |
| C3 | C4 | N1 | H9 | 120.4° | 119.8° |
| C3 | C4 | N1 | H8 | 120.4° | 119.9° |
| C3 | C4 | N1 | C5 | 127.0° | 126.4° |
| C3 | C4 | N1 | C9 | 54.8° | 53.9° |
| C3 | C4 | H9 | H8 | 118.8° | 120.5° |
| C4 | C3 | C2 | H5 | 174.2° | 178.8° |
| C4 | C3 | C2 | H4 | 65.9° | 58.9° |
| C4 | C3 | H7 | H6 | 119.3° | 120.1° |
| C4 | N1 | C5 | C9 | 178.0° | 179.7° |
| C4 | N1 | C5 | O1 | 174.0° | 175.1° |
| C4 | N1 | C5 | C6 | 2.3° | 5.0° |
| C4 | N1 | C9 | C1 | 61.7° | 53.8° |
| N1 | C4 | H9 | H8 | 118.7° | 120.3° |
| N1 | C4 | C3 | H7 | 69.7° | 174.6° |
| N1 | C4 | C3 | H6 | 170.8° | 65.3° |
| C4 | N1 | C9 | H12 | 178.3° | 173.7° |
| C4 | N1 | C9 | H11 | 58.3° | 65.8° |
| N1 | C5 | O1 | C6 | 176.4° | 179.9° |
| N1 | C5 | C6 | N2 | 100.3° | 103.5° |
| N1 | C5 | C6 | C8 | 80.7° | 76.4° |
| C5 | N1 | C9 | C1 | 120.1° | 126.5° |
| C5 | N1 | C4 | H9 | 6.6° | 113.8° |
| C5 | N1 | C4 | H8 | 112.6° | 6.5° |
| C5 | N1 | C9 | H12 | 0.1° | 6.6° |
| C5 | N1 | C9 | H11 | 119.9° | 113.9° |
| O1 | C5 | C6 | N2 | 76.2° | 76.4° |
| O1 | C5 | C6 | C8 | 102.8° | 103.6° |
| O1 | C5 | N1 | C9 | 4.0° | 4.6° |
| C5 | C6 | N2 | C8 | 179.2° | 180.0° |
| C5 | C6 | N2 | N3 | 179.7° | 180.0° |
| C5 | C6 | C8 | C7 | 179.8° | 180.0° |
| C5 | C6 | C8 | BR | 2.2° | 0.0° |
| C6 | C5 | N1 | C9 | 179.7° | 175.3° |
| C5 | C6 | N2 | H1 | 0.4° | 0.0° |
| C6 | N2 | N3 | H1 | 180.0° | 180.0° |
| C6 | N2 | N3 | C7 | 0.0° | 0.1° |
| N2 | C6 | C8 | C7 | 0.7° | 0.0° |
| N2 | C6 | C8 | BR | 176.9° | 180.0° |
| N2 | N3 | C7 | C8 | 0.5° | 0.1° |
| N3 | N2 | C6 | C8 | 0.4° | 0.0° |
| N2 | N3 | C7 | H10 | 179.5° | 179.9° |
| N3 | C7 | C8 | H10 | 180.0° | 180.0° |
| N3 | C7 | C8 | C6 | 0.7° | 0.1° |
| N3 | C7 | C8 | BR | 177.0° | 180.0° |
| C7 | N3 | N2 | H1 | 179.9° | 180.0° |
| C7 | C8 | C6 | BR | 177.6° | 180.0° |
| C6 | C8 | C7 | H10 | 179.3° | 180.0° |
| C8 | C6 | N2 | H1 | 179.6° | 180.0° |
| BR | C8 | C7 | H10 | 3.0° | 0.0° |
| N1 | C9 | C1 | H12 | 120.0° | 119.9° |
| N1 | C9 | C1 | H11 | 120.0° | 119.6° |
| C9 | N1 | C4 | H9 | 175.2° | 65.9° |
| C9 | N1 | C4 | H8 | 65.6° | 173.8° |
| N1 | C9 | C1 | H | 51.5° | 65.3° |
| N1 | C9 | H12 | H11 | 120.1° | 120.3° |
| C9 | C1 | C2 | H5 | 179.8° | 178.9° |
| C9 | C1 | C2 | H4 | 60.0° | 58.9° |
| C1 | C9 | H12 | H11 | 120.1° | 120.4° |
| H9 | C4 | C3 | H7 | 50.7° | 54.8° |
| H9 | C4 | C3 | H6 | 68.8° | 175.0° |
| H8 | C4 | C3 | H7 | 169.9° | 65.6° |
| H8 | C4 | C3 | H6 | 50.4° | 54.6° |
| H | C1 | C2 | H5 | 65.2° | 61.4° |
| H | C1 | C2 | H4 | 175.0° | 178.6° |
| H | C1 | C9 | H12 | 68.5° | 54.6° |
| H | C1 | C9 | H11 | 171.5° | 175.1° |
| H5 | C2 | C3 | H7 | 54.0° | 58.8° |
| H5 | C2 | C3 | H6 | 65.5° | 61.3° |
| H4 | C2 | C3 | H7 | 173.9° | 61.0° |
| H4 | C2 | C3 | H6 | 54.4° | 178.9° |
