4VY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.46Å | 1.41Å | |
| N2 | C3 | sing | 1.47Å | 1.46Å | |
| N2 | C6 | sing | 1.39Å | 1.40Å | |
| C3 | C4 | sing | 1.53Å | 1.48Å | |
| C4 | O5 | sing | 1.43Å | 1.40Å | |
| C6 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | N11 | doub | 1.32Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.36Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | BR | sing | 1.89Å | 1.84Å | |
| C10 | N11 | sing | 1.32Å | 1.37Å | Aromatic |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| O5 | H5 | sing | 0.97Å | 0.95Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N2 | C3 | 108.1° | 120.0° |
| C1 | N2 | C6 | 111.8° | 120.0° |
| N2 | C1 | H11C | 109.5° | 109.5° |
| N2 | C1 | H12C | 109.5° | 109.5° |
| N2 | C1 | H13C | 109.4° | 109.5° |
| C3 | N2 | C6 | 106.6° | 120.0° |
| N2 | C3 | C4 | 117.1° | 109.5° |
| N2 | C3 | H31C | 107.5° | 109.5° |
| N2 | C3 | H32C | 107.5° | 109.4° |
| N2 | C6 | C7 | 111.4° | 119.7° |
| N2 | C6 | N11 | 127.6° | 119.7° |
| C3 | C4 | O5 | 112.0° | 109.5° |
| C4 | C3 | H31C | 107.5° | 109.5° |
| C4 | C3 | H32C | 107.5° | 109.5° |
| C3 | C4 | H41C | 108.8° | 109.5° |
| C3 | C4 | H42C | 108.8° | 109.4° |
| O5 | C4 | H41C | 108.8° | 109.5° |
| O5 | C4 | H42C | 108.9° | 109.5° |
| C4 | O5 | H5 | 109.5° | 114.0° |
| C7 | C6 | N11 | 120.8° | 120.6° |
| C6 | C7 | C8 | 120.1° | 119.1° |
| C6 | C7 | H7 | 119.9° | 120.5° |
| C6 | N11 | C10 | 118.3° | 121.7° |
| C7 | C8 | C9 | 118.6° | 118.5° |
| C8 | C7 | H7 | 119.9° | 120.4° |
| C7 | C8 | H8 | 120.7° | 120.7° |
| C8 | C9 | C10 | 122.7° | 119.3° |
| C8 | C9 | BR | 113.1° | 120.3° |
| C9 | C8 | H8 | 120.7° | 120.8° |
| C10 | C9 | BR | 124.3° | 120.4° |
| C9 | C10 | N11 | 119.2° | 120.8° |
| C9 | C10 | H10 | 120.4° | 119.6° |
| N11 | C10 | H10 | 120.4° | 119.6° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.4° |
| H12C | C1 | H13C | 109.4° | 109.4° |
| H31C | C3 | H32C | 109.5° | 109.4° |
| H41C | C4 | H42C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N2 | C3 | C6 | 120.3° | 180.0° |
| C1 | N2 | C3 | C4 | 126.7° | 90.0° |
| C1 | N2 | C6 | C7 | 164.3° | 5.0° |
| C1 | N2 | C6 | N11 | 19.4° | 175.3° |
| N2 | C1 | H11C | H12C | 120.0° | 120.1° |
| N2 | C1 | H11C | H13C | 120.0° | 120.0° |
| N2 | C1 | H12C | H13C | 119.9° | 120.0° |
| C1 | N2 | C3 | H31C | 112.2° | 150.0° |
| C1 | N2 | C3 | H32C | 5.6° | 30.0° |
| N2 | C3 | C4 | H31C | 121.1° | 120.1° |
| N2 | C3 | C4 | H32C | 121.1° | 120.0° |
| N2 | C3 | C4 | O5 | 113.0° | 65.0° |
| C3 | N2 | C6 | C7 | 77.8° | 175.0° |
| C3 | N2 | C6 | N11 | 98.5° | 4.7° |
| C3 | N2 | C1 | H11C | 180.0° | 90.0° |
| C3 | N2 | C1 | H12C | 60.0° | 150.0° |
| C3 | N2 | C1 | H13C | 60.0° | 30.0° |
| N2 | C3 | H31C | H32C | 116.6° | 119.9° |
| N2 | C3 | C4 | H41C | 126.6° | 175.0° |
| N2 | C3 | C4 | H42C | 7.4° | 55.0° |
| C6 | N2 | C3 | C4 | 6.4° | 90.0° |
| N2 | C6 | C7 | N11 | 176.6° | 179.7° |
| N2 | C6 | C7 | C8 | 173.3° | 180.0° |
| N2 | C6 | N11 | C10 | 176.9° | 179.7° |
| C6 | N2 | C1 | H11C | 63.0° | 90.0° |
| C6 | N2 | C1 | H12C | 57.1° | 30.0° |
| C6 | N2 | C1 | H13C | 177.0° | 150.0° |
| C6 | N2 | C3 | H31C | 127.5° | 30.0° |
| C6 | N2 | C3 | H32C | 114.7° | 150.0° |
| N2 | C6 | C7 | H7 | 6.7° | 0.0° |
| C3 | C4 | O5 | H41C | 120.4° | 120.1° |
| C3 | C4 | O5 | H42C | 120.4° | 120.0° |
| C4 | C3 | H31C | H32C | 116.5° | 120.0° |
| C3 | C4 | H41C | H42C | 118.8° | 120.0° |
| C3 | C4 | O5 | H5 | 180.0° | 180.0° |
| O5 | C4 | C3 | H31C | 8.0° | 55.1° |
| O5 | C4 | C3 | H32C | 125.8° | 175.0° |
| O5 | C4 | H41C | H42C | 118.9° | 120.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 6.0° | 0.0° |
| C7 | C6 | N11 | C10 | 1.0° | 0.5° |
| C6 | C7 | C8 | H8 | 174.0° | 180.0° |
| N11 | C6 | C7 | C8 | 3.2° | 0.3° |
| C6 | N11 | C10 | C9 | 2.2° | 0.5° |
| N11 | C6 | C7 | H7 | 176.7° | 179.8° |
| C6 | N11 | C10 | H10 | 177.8° | 179.7° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 4.8° | 0.0° |
| C7 | C8 | C9 | BR | 175.8° | 180.0° |
| C8 | C9 | C10 | BR | 179.4° | 180.0° |
| C8 | C9 | C10 | N11 | 0.6° | 0.3° |
| C9 | C8 | C7 | H7 | 174.0° | 180.0° |
| C8 | C9 | C10 | H10 | 179.4° | 180.0° |
| C9 | C10 | N11 | H10 | 180.0° | 179.8° |
| C10 | C9 | C8 | H8 | 175.2° | 180.0° |
| BR | C9 | C10 | N11 | 180.0° | 179.8° |
| BR | C9 | C8 | H8 | 4.2° | 0.0° |
| BR | C9 | C10 | H10 | 0.0° | 0.0° |
| H11C | C1 | H12C | H13C | 120.0° | 119.9° |
| H31C | C3 | C4 | H41C | 112.3° | 65.0° |
| H31C | C3 | C4 | H42C | 128.4° | 175.0° |
| H32C | C3 | C4 | H41C | 5.5° | 55.0° |
| H32C | C3 | C4 | H42C | 113.8° | 65.0° |
| H41C | C4 | O5 | H5 | 59.6° | 60.0° |
| H42C | C4 | O5 | H5 | 59.6° | 60.0° |
| H7 | C7 | C8 | H8 | 6.0° | 0.0° |
