LB6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.37Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C9 | sing | 1.46Å | 1.42Å | Aromatic |
| C3 | C2 | doub | 1.34Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.41Å | 1.38Å | Aromatic |
| C2 | N1 | sing | 1.37Å | 1.35Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | BR | sing | 1.89Å | 1.89Å | |
| C8 | N1 | sing | 1.38Å | 1.35Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C10 | sing | 1.46Å | 1.46Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C12 | N2 | sing | 1.47Å | 1.45Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| N2 | C11 | sing | 1.35Å | 1.34Å | |
| C11 | O1 | doub | 1.21Å | 1.22Å | |
| C13 | O3 | doub | 1.21Å | 1.25Å | |
| C13 | O2 | sing | 1.34Å | 1.25Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C9 | 119.5° | 119.8° |
| C4 | C5 | C6 | 119.7° | 120.5° |
| C5 | C4 | H7 | 120.3° | 120.1° |
| C4 | C5 | H8 | 120.2° | 119.8° |
| C4 | C9 | C3 | 127.5° | 134.0° |
| C4 | C9 | C8 | 121.0° | 119.9° |
| C9 | C4 | H7 | 120.3° | 120.1° |
| C9 | C3 | C2 | 101.7° | 107.0° |
| C3 | C9 | C8 | 111.4° | 106.1° |
| C9 | C3 | H6 | 129.1° | 126.5° |
| C3 | C2 | N1 | 111.5° | 109.9° |
| C3 | C2 | H5 | 124.3° | 125.0° |
| C2 | C3 | H6 | 129.2° | 126.5° |
| C5 | C6 | C7 | 120.4° | 120.6° |
| C5 | C6 | BR | 120.3° | 119.7° |
| C6 | C5 | H8 | 120.1° | 119.7° |
| C9 | C8 | N1 | 105.7° | 107.1° |
| C9 | C8 | C7 | 119.8° | 119.4° |
| C2 | N1 | C8 | 109.7° | 109.9° |
| C2 | N1 | C10 | 123.2° | 125.0° |
| N1 | C2 | H5 | 124.3° | 125.0° |
| C7 | C6 | BR | 119.3° | 119.7° |
| C6 | C7 | C8 | 119.5° | 119.8° |
| C6 | C7 | H9 | 120.3° | 120.1° |
| N1 | C8 | C7 | 134.5° | 133.5° |
| C8 | N1 | C10 | 127.1° | 125.1° |
| C8 | C7 | H9 | 120.2° | 120.1° |
| N1 | C10 | C11 | 114.7° | 109.5° |
| N1 | C10 | H1 | 108.2° | 109.4° |
| N1 | C10 | H2 | 108.2° | 109.5° |
| C10 | C11 | N2 | 119.8° | 120.0° |
| C10 | C11 | O1 | 118.6° | 120.0° |
| C11 | C10 | H1 | 108.1° | 109.5° |
| C11 | C10 | H2 | 108.2° | 109.5° |
| N2 | C12 | C13 | 113.8° | 109.5° |
| C12 | N2 | C11 | 124.1° | 120.0° |
| N2 | C12 | H3 | 108.3° | 109.5° |
| N2 | C12 | H4 | 108.4° | 109.4° |
| C12 | N2 | H10 | 117.9° | 120.0° |
| C12 | C13 | O3 | 118.5° | 120.0° |
| C12 | C13 | O2 | 119.2° | 120.0° |
| C13 | C12 | H3 | 108.4° | 109.5° |
| C13 | C12 | H4 | 108.4° | 109.5° |
| N2 | C11 | O1 | 121.7° | 120.0° |
| C11 | N2 | H10 | 117.9° | 120.0° |
| O3 | C13 | O2 | 122.3° | 120.0° |
| C13 | O2 | H11 | 109.5° | 117.0° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | C12 | H4 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C9 | H7 | 180.0° | 180.0° |
| C5 | C4 | C9 | C3 | 180.0° | 180.0° |
| C4 | C5 | C6 | H8 | 180.0° | 180.0° |
| C5 | C4 | C9 | C8 | 0.0° | 0.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.1° |
| C4 | C5 | C6 | BR | 179.5° | 180.0° |
| C4 | C9 | C3 | C8 | 180.0° | 180.0° |
| C4 | C9 | C3 | C2 | 180.0° | 180.0° |
| C9 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C9 | C8 | N1 | 179.7° | 180.0° |
| C4 | C9 | C8 | C7 | 0.3° | 0.1° |
| C4 | C9 | C3 | H6 | 0.0° | 0.0° |
| C9 | C4 | C5 | H8 | 179.9° | 180.0° |
| C9 | C3 | C2 | H6 | 180.0° | 180.0° |
| C9 | C3 | C2 | N1 | 0.3° | 0.1° |
| C3 | C9 | C8 | N1 | 0.4° | 0.0° |
| C3 | C9 | C8 | C7 | 179.7° | 179.9° |
| C9 | C3 | C2 | H5 | 179.7° | 179.8° |
| C3 | C9 | C4 | H7 | 0.0° | 0.0° |
| C2 | C3 | C9 | C8 | 0.0° | 0.0° |
| C3 | C2 | N1 | H5 | 180.0° | 179.8° |
| C3 | C2 | N1 | C8 | 0.6° | 0.1° |
| C3 | C2 | N1 | C10 | 179.5° | 179.7° |
| C5 | C6 | C7 | BR | 179.6° | 179.9° |
| C5 | C6 | C7 | C8 | 0.4° | 0.1° |
| C6 | C5 | C4 | H7 | 179.9° | 180.0° |
| C5 | C6 | C7 | H9 | 179.6° | 180.0° |
| C9 | C8 | N1 | C2 | 0.6° | 0.1° |
| C9 | C8 | C7 | C6 | 0.5° | 0.1° |
| C9 | C8 | N1 | C7 | 179.9° | 179.9° |
| C9 | C8 | N1 | C10 | 179.5° | 179.7° |
| C8 | C9 | C3 | H6 | 180.0° | 180.0° |
| C8 | C9 | C4 | H7 | 180.0° | 180.0° |
| C9 | C8 | C7 | H9 | 179.5° | 180.0° |
| C2 | N1 | C8 | C10 | 178.9° | 179.6° |
| C2 | N1 | C8 | C7 | 179.5° | 179.9° |
| C2 | N1 | C10 | C11 | 120.2° | 95.0° |
| C2 | N1 | C10 | H1 | 119.1° | 145.1° |
| C2 | N1 | C10 | H2 | 0.6° | 25.1° |
| N1 | C2 | C3 | H6 | 179.7° | 180.0° |
| C6 | C7 | C8 | N1 | 179.4° | 180.0° |
| C6 | C7 | C8 | H9 | 180.0° | 179.9° |
| C7 | C6 | C5 | H8 | 179.9° | 180.0° |
| BR | C6 | C7 | C8 | 179.2° | 180.0° |
| BR | C6 | C5 | H8 | 0.5° | 0.0° |
| BR | C6 | C7 | H9 | 0.8° | 0.1° |
| C8 | N1 | C10 | C11 | 61.1° | 84.6° |
| C8 | N1 | C10 | H1 | 59.7° | 35.3° |
| C8 | N1 | C10 | H2 | 178.1° | 155.4° |
| C8 | N1 | C2 | H5 | 179.4° | 179.8° |
| N1 | C8 | C7 | H9 | 0.6° | 0.1° |
| C7 | C8 | N1 | C10 | 0.6° | 0.4° |
| N1 | C10 | C11 | H1 | 120.7° | 119.9° |
| N1 | C10 | C11 | H2 | 120.8° | 120.0° |
| N1 | C10 | C11 | N2 | 41.7° | 180.0° |
| N1 | C10 | C11 | O1 | 139.4° | 0.0° |
| N1 | C10 | H1 | H2 | 117.6° | 120.0° |
| C10 | N1 | C2 | H5 | 0.5° | 0.1° |
| C10 | C11 | N2 | C12 | 65.1° | 180.0° |
| C10 | C11 | N2 | O1 | 178.9° | 180.0° |
| C11 | C10 | H1 | H2 | 117.7° | 120.1° |
| C10 | C11 | N2 | H10 | 114.9° | 0.0° |
| N2 | C12 | C13 | H3 | 120.6° | 120.0° |
| N2 | C12 | C13 | H4 | 120.7° | 119.9° |
| C12 | N2 | C11 | H10 | 180.0° | 180.0° |
| C12 | N2 | C11 | O1 | 113.8° | 0.0° |
| N2 | C12 | C13 | O3 | 98.8° | 0.0° |
| N2 | C12 | C13 | O2 | 81.5° | 180.0° |
| N2 | C12 | H3 | H4 | 118.0° | 119.9° |
| C13 | C12 | N2 | C11 | 80.4° | 180.0° |
| C12 | C13 | O3 | O2 | 179.6° | 180.0° |
| C13 | C12 | H3 | H4 | 118.0° | 120.1° |
| C13 | C12 | N2 | H10 | 99.6° | 0.0° |
| C12 | C13 | O2 | H11 | 179.6° | 180.0° |
| N2 | C11 | C10 | H1 | 162.5° | 60.1° |
| N2 | C11 | C10 | H2 | 79.1° | 60.0° |
| C11 | N2 | C12 | H3 | 40.2° | 60.0° |
| C11 | N2 | C12 | H4 | 158.9° | 60.0° |
| O1 | C11 | C10 | H1 | 18.6° | 120.0° |
| O1 | C11 | C10 | H2 | 99.8° | 120.0° |
| O1 | C11 | N2 | H10 | 66.3° | 180.0° |
| O3 | C13 | C12 | H3 | 21.8° | 120.0° |
| O3 | C13 | C12 | H4 | 140.5° | 120.0° |
| O3 | C13 | O2 | H11 | 0.0° | 0.0° |
| O2 | C13 | C12 | H3 | 157.8° | 60.0° |
| O2 | C13 | C12 | H4 | 39.1° | 60.0° |
| H3 | C12 | N2 | H10 | 139.8° | 120.0° |
| H4 | C12 | N2 | H10 | 21.1° | 120.0° |
| H5 | C2 | C3 | H6 | 0.4° | 0.2° |
| H7 | C4 | C5 | H8 | 0.1° | 0.0° |
