L3B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S6 | C1 | doub | 1.71Å | 1.82Å | |
| C1 | N2 | sing | 1.35Å | 1.37Å | |
| C1 | N5 | sing | 1.35Å | 1.40Å | |
| N2 | N3 | doub | 1.29Å | 1.38Å | |
| C13 | C8 | sing | 1.51Å | 1.53Å | |
| N5 | C4 | doub | 1.32Å | 1.36Å | |
| N3 | C4 | sing | 1.36Å | 1.40Å | |
| C4 | C7 | sing | 1.48Å | 1.53Å | |
| C8 | C7 | doub | 1.40Å | 1.53Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.32Å | Aromatic |
| C7 | C12 | sing | 1.40Å | 1.32Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.52Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.53Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.32Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S6 | C1 | N2 | 126.3° | 126.1° |
| S6 | C1 | N5 | 126.0° | 126.1° |
| N2 | C1 | N5 | 107.7° | 107.8° |
| C1 | N2 | N3 | 108.2° | 108.5° |
| C1 | N5 | C4 | 108.2° | 107.4° |
| N2 | N3 | C4 | 107.9° | 108.6° |
| C13 | C8 | C7 | 121.1° | 120.1° |
| C13 | C8 | C9 | 119.0° | 120.1° |
| C8 | C13 | H133 | 109.5° | 109.5° |
| C8 | C13 | H132 | 109.4° | 109.5° |
| C8 | C13 | H131 | 109.4° | 109.5° |
| N5 | C4 | N3 | 108.0° | 107.8° |
| N5 | C4 | C7 | 125.6° | 126.0° |
| N3 | C4 | C7 | 126.4° | 126.1° |
| C4 | C7 | C8 | 120.6° | 120.2° |
| C4 | C7 | C12 | 119.4° | 120.2° |
| C7 | C8 | C9 | 119.9° | 119.8° |
| C8 | C7 | C12 | 120.0° | 119.6° |
| C8 | C9 | C10 | 120.1° | 120.2° |
| C8 | C9 | H9 | 119.9° | 119.9° |
| C7 | C12 | C11 | 119.9° | 119.9° |
| C7 | C12 | H12 | 120.1° | 120.1° |
| C9 | C10 | C11 | 120.0° | 120.3° |
| C9 | C10 | H10 | 120.0° | 119.8° |
| C10 | C9 | H9 | 119.9° | 120.0° |
| C12 | C11 | C10 | 120.1° | 120.2° |
| C11 | C12 | H12 | 120.0° | 120.1° |
| C12 | C11 | H11 | 119.9° | 119.9° |
| C10 | C11 | H11 | 120.0° | 120.0° |
| C11 | C10 | H10 | 120.0° | 119.9° |
| H133 | C13 | H132 | 109.5° | 109.5° |
| H133 | C13 | H131 | 109.5° | 109.5° |
| H132 | C13 | H131 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S6 | C1 | N2 | N5 | 179.9° | 179.6° |
| S6 | C1 | N2 | N3 | 179.9° | 179.9° |
| S6 | C1 | N5 | C4 | 180.0° | 180.0° |
| N2 | C1 | N5 | C4 | 0.1° | 0.3° |
| C1 | N2 | N3 | C4 | 0.0° | 0.4° |
| N5 | C1 | N2 | N3 | 0.1° | 0.5° |
| C1 | N5 | C4 | N3 | 0.1° | 0.1° |
| C1 | N5 | C4 | C7 | 180.0° | 180.0° |
| N2 | N3 | C4 | N5 | 0.1° | 0.2° |
| N2 | N3 | C4 | C7 | 179.9° | 179.8° |
| C13 | C8 | C7 | C4 | 0.3° | 0.0° |
| C13 | C8 | C7 | C9 | 179.8° | 179.7° |
| C13 | C8 | C7 | C12 | 179.9° | 179.7° |
| C13 | C8 | C9 | C10 | 179.9° | 179.7° |
| C13 | C8 | C9 | H9 | 0.1° | 0.0° |
| C8 | C13 | H133 | H132 | 120.0° | 120.0° |
| C8 | C13 | H133 | H131 | 120.0° | 120.0° |
| C8 | C13 | H132 | H131 | 120.0° | 120.0° |
| N5 | C4 | N3 | C7 | 179.8° | 180.0° |
| N5 | C4 | C7 | C8 | 87.3° | 0.3° |
| N5 | C4 | C7 | C12 | 92.5° | 180.0° |
| N3 | C4 | C7 | C8 | 92.5° | 179.7° |
| N3 | C4 | C7 | C12 | 87.7° | 0.0° |
| C4 | C7 | C8 | C12 | 179.8° | 179.7° |
| C4 | C7 | C8 | C9 | 179.8° | 179.7° |
| C4 | C7 | C12 | C11 | 179.8° | 180.0° |
| C4 | C7 | C12 | H12 | 0.2° | 0.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.6° |
| C8 | C7 | C12 | C11 | 0.0° | 0.2° |
| C8 | C7 | C12 | H12 | 180.0° | 179.7° |
| C7 | C8 | C9 | H9 | 179.9° | 179.7° |
| C7 | C8 | C13 | H133 | 89.9° | 90.0° |
| C7 | C8 | C13 | H132 | 150.1° | 150.0° |
| C7 | C8 | C13 | H131 | 30.1° | 30.0° |
| C9 | C8 | C7 | C12 | 0.0° | 0.6° |
| C8 | C9 | C10 | H9 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 0.0° | 0.3° |
| C8 | C9 | C10 | H10 | 180.0° | 179.7° |
| C9 | C8 | C13 | H133 | 89.9° | 89.7° |
| C9 | C8 | C13 | H132 | 30.1° | 30.3° |
| C9 | C8 | C13 | H131 | 150.1° | 150.3° |
| C7 | C12 | C11 | H12 | 180.0° | 180.0° |
| C7 | C12 | C11 | C10 | 0.1° | 0.0° |
| C7 | C12 | C11 | H11 | 179.9° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | H11 | 179.9° | 179.9° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C12 | C11 | C10 | H10 | 179.9° | 179.9° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| H12 | C12 | C11 | H11 | 0.1° | 0.1° |
| H11 | C11 | C10 | H10 | 0.1° | 0.0° |
| H10 | C10 | C9 | H9 | 0.0° | 0.0° |
| H133 | C13 | H132 | H131 | 120.0° | 120.0° |
