LU3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N18 | C19 | sing | 1.32Å | 1.47Å | Aromatic |
| N18 | C17 | doub | 1.29Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.52Å | |
| C16 | N15 | sing | 1.47Å | 1.44Å | |
| C19 | C20 | doub | 1.34Å | 1.42Å | Aromatic |
| C17 | S21 | sing | 1.71Å | 1.62Å | Aromatic |
| C20 | S21 | sing | 1.76Å | 1.61Å | Aromatic |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| N15 | H20 | sing | 1.01Å | 1.00Å | |
| N15 | H1 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | N18 | C17 | 111.1° | 117.1° |
| N18 | C19 | C20 | 109.6° | 114.5° |
| N18 | C19 | H16 | 125.2° | 122.7° |
| N18 | C17 | C16 | 121.4° | 124.9° |
| N18 | C17 | S21 | 110.6° | 110.2° |
| C17 | C16 | N15 | 121.7° | 109.5° |
| C16 | C17 | S21 | 128.0° | 124.9° |
| C17 | C16 | H14 | 106.3° | 109.5° |
| C17 | C16 | H15 | 106.3° | 109.5° |
| N15 | C16 | H14 | 106.3° | 109.5° |
| N15 | C16 | H15 | 106.3° | 109.5° |
| C16 | N15 | H20 | 109.5° | 111.0° |
| C16 | N15 | H1 | 109.4° | 111.0° |
| C19 | C20 | S21 | 110.4° | 108.0° |
| C19 | C20 | H2 | 124.8° | 126.0° |
| C20 | C19 | H16 | 125.2° | 122.8° |
| C17 | S21 | C20 | 98.3° | 90.3° |
| S21 | C20 | H2 | 124.8° | 126.1° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H20 | N15 | H1 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | N18 | C17 | C16 | 179.3° | 179.7° |
| N18 | C19 | C20 | H16 | 180.0° | 179.4° |
| C19 | N18 | C17 | S21 | 0.3° | 0.0° |
| N18 | C19 | C20 | S21 | 0.8° | 0.6° |
| N18 | C19 | C20 | H2 | 179.2° | 180.0° |
| N18 | C17 | C16 | S21 | 179.5° | 179.6° |
| N18 | C17 | C16 | N15 | 171.2° | 90.3° |
| C17 | N18 | C19 | C20 | 0.3° | 0.4° |
| N18 | C17 | S21 | C20 | 0.7° | 0.3° |
| N18 | C17 | C16 | H14 | 49.5° | 149.7° |
| N18 | C17 | C16 | H15 | 67.2° | 29.7° |
| C17 | N18 | C19 | H16 | 179.7° | 179.8° |
| C17 | C16 | N15 | H14 | 121.7° | 120.1° |
| C17 | C16 | N15 | H15 | 121.7° | 120.0° |
| C16 | C17 | S21 | C20 | 178.8° | 180.0° |
| C17 | C16 | H14 | H15 | 114.5° | 120.0° |
| C17 | C16 | N15 | H20 | 180.0° | 56.1° |
| C17 | C16 | N15 | H1 | 60.0° | 179.9° |
| N15 | C16 | C17 | S21 | 8.3° | 90.0° |
| N15 | C16 | H14 | H15 | 114.5° | 120.0° |
| C16 | N15 | H20 | H1 | 120.0° | 124.0° |
| C19 | C20 | S21 | C17 | 0.9° | 0.5° |
| C19 | C20 | S21 | H2 | 180.0° | 179.5° |
| C17 | S21 | C20 | H2 | 179.2° | 179.9° |
| S21 | C17 | C16 | H14 | 130.0° | 30.0° |
| S21 | C17 | C16 | H15 | 113.4° | 150.0° |
| S21 | C20 | C19 | H16 | 179.2° | 180.0° |
| H2 | C20 | C19 | H16 | 0.8° | 0.5° |
| H14 | C16 | N15 | H20 | 58.3° | 64.0° |
| H14 | C16 | N15 | H1 | 178.3° | 60.0° |
| H15 | C16 | N15 | H20 | 58.3° | 176.0° |
| H15 | C16 | N15 | H1 | 61.7° | 60.0° |
