6LY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C5 | sing | 1.89Å | 1.89Å | |
| C6 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| N | C | sing | 1.47Å | 1.49Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C1 | O | sing | 1.43Å | 1.42Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| O | H6 | sing | 0.97Å | 0.95Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 1.01Å | 1.00Å | |
| N | H10 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C5 | C6 | 119.3° | 120.0° |
| BR | C5 | C4 | 119.5° | 120.1° |
| C5 | C6 | C7 | 119.2° | 120.0° |
| C6 | C5 | C4 | 121.2° | 119.9° |
| C5 | C6 | H2 | 120.4° | 120.0° |
| C6 | C7 | C2 | 121.1° | 120.0° |
| C7 | C6 | H2 | 120.4° | 120.0° |
| C6 | C7 | H3 | 119.5° | 120.0° |
| C5 | C4 | C3 | 118.9° | 120.0° |
| C5 | C4 | H1 | 120.6° | 119.9° |
| C7 | C2 | C3 | 118.4° | 120.0° |
| C7 | C2 | C1 | 120.3° | 120.0° |
| C2 | C7 | H3 | 119.5° | 120.0° |
| C4 | C3 | C2 | 121.2° | 120.0° |
| C3 | C4 | H1 | 120.6° | 120.0° |
| C4 | C3 | H4 | 119.4° | 120.0° |
| N | C | C1 | 114.8° | 109.5° |
| N | C | H7 | 108.1° | 109.5° |
| N | C | H8 | 108.1° | 109.4° |
| C | N | H9 | 109.5° | 111.0° |
| C | N | H10 | 109.5° | 110.9° |
| C3 | C2 | C1 | 121.2° | 120.0° |
| C2 | C3 | H4 | 119.4° | 120.0° |
| C2 | C1 | C | 110.8° | 109.5° |
| C2 | C1 | O | 109.5° | 109.5° |
| C2 | C1 | H5 | 108.8° | 109.5° |
| C | C1 | O | 109.1° | 109.5° |
| C | C1 | H5 | 108.6° | 109.4° |
| C1 | C | H7 | 108.1° | 109.5° |
| C1 | C | H8 | 108.1° | 109.5° |
| O | C1 | H5 | 110.0° | 109.5° |
| C1 | O | H6 | 109.5° | 114.0° |
| H7 | C | H8 | 109.5° | 109.5° |
| H9 | N | H10 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C5 | C6 | C4 | 179.9° | 180.0° |
| BR | C5 | C6 | C7 | 179.0° | 180.0° |
| BR | C5 | C4 | C3 | 179.0° | 180.0° |
| BR | C5 | C4 | H1 | 1.0° | 0.2° |
| BR | C5 | C6 | H2 | 1.0° | 0.1° |
| C5 | C6 | C7 | H2 | 180.0° | 179.9° |
| C5 | C6 | C7 | C2 | 0.1° | 0.1° |
| C6 | C5 | C4 | C3 | 0.9° | 0.1° |
| C6 | C5 | C4 | H1 | 179.1° | 179.7° |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 0.9° | 0.1° |
| C6 | C7 | C2 | H3 | 180.0° | 180.0° |
| C6 | C7 | C2 | C3 | 1.0° | 0.1° |
| C6 | C7 | C2 | C1 | 174.7° | 180.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 0.1° | 0.1° |
| C4 | C5 | C6 | H2 | 179.1° | 180.0° |
| C5 | C4 | C3 | H4 | 179.9° | 179.8° |
| C7 | C2 | C3 | C4 | 1.0° | 0.0° |
| C7 | C2 | C3 | C1 | 175.7° | 179.9° |
| C7 | C2 | C1 | C | 138.5° | 100.0° |
| C7 | C2 | C1 | O | 101.1° | 140.0° |
| C2 | C7 | C6 | H2 | 179.9° | 180.0° |
| C7 | C2 | C3 | H4 | 178.9° | 179.8° |
| C7 | C2 | C1 | H5 | 19.1° | 20.0° |
| C4 | C3 | C2 | H4 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 174.7° | 180.0° |
| N | C | C1 | C2 | 79.7° | 175.0° |
| N | C | C1 | H7 | 120.8° | 120.0° |
| N | C | C1 | H8 | 120.8° | 120.0° |
| N | C | C1 | O | 159.7° | 65.0° |
| N | C | C1 | H5 | 39.8° | 55.0° |
| N | C | H7 | H8 | 117.6° | 120.0° |
| C | N | H9 | H10 | 120.0° | 123.9° |
| C3 | C2 | C1 | C | 45.9° | 80.1° |
| C3 | C2 | C1 | O | 74.5° | 40.0° |
| C2 | C3 | C4 | H1 | 179.9° | 179.8° |
| C3 | C2 | C7 | H3 | 179.0° | 180.0° |
| C3 | C2 | C1 | H5 | 165.3° | 160.0° |
| C2 | C1 | C | O | 120.7° | 120.0° |
| C2 | C1 | C | H5 | 119.5° | 120.0° |
| C2 | C1 | O | H5 | 119.5° | 120.0° |
| C1 | C2 | C7 | H3 | 5.2° | 0.0° |
| C1 | C2 | C3 | H4 | 5.3° | 0.3° |
| C2 | C1 | O | H6 | 180.0° | 60.0° |
| C2 | C1 | C | H7 | 159.5° | 55.0° |
| C2 | C1 | C | H8 | 41.1° | 65.1° |
| C | C1 | O | H5 | 119.1° | 120.0° |
| C | C1 | O | H6 | 58.5° | 60.0° |
| C1 | C | H7 | H8 | 117.6° | 120.0° |
| C1 | C | N | H9 | 180.0° | 179.9° |
| C1 | C | N | H10 | 60.0° | 56.1° |
| O | C1 | C | H7 | 38.9° | 175.0° |
| O | C1 | C | H8 | 79.5° | 55.0° |
| H1 | C4 | C3 | H4 | 0.1° | 0.0° |
| H2 | C6 | C7 | H3 | 0.0° | 0.0° |
| H5 | C1 | O | H6 | 60.6° | 180.0° |
| H5 | C1 | C | H7 | 81.0° | 65.0° |
| H5 | C1 | C | H8 | 160.6° | 174.9° |
| H7 | C | N | H9 | 59.3° | 60.0° |
| H7 | C | N | H10 | 60.8° | 176.1° |
| H8 | C | N | H9 | 59.2° | 60.0° |
| H8 | C | N | H10 | 179.2° | 63.9° |
