UUL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S4 | C2 | sing | 1.76Å | 1.71Å | Aromatic |
| S4 | C5 | sing | 1.76Å | 1.69Å | Aromatic |
| N6 | C2 | sing | 1.39Å | 1.34Å | |
| N6 | C10 | sing | 1.40Å | 1.35Å | |
| C2 | N1 | doub | 1.30Å | 1.33Å | Aromatic |
| C5 | C3 | doub | 1.34Å | 1.36Å | Aromatic |
| C17 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| N1 | C3 | sing | 1.33Å | 1.36Å | Aromatic |
| C16 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C7 | sing | 1.48Å | 1.40Å | |
| C12 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | O20 | sing | 1.36Å | 1.35Å | |
| C7 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | CL | sing | 1.74Å | 1.74Å | |
| C16 | H1 | sing | 1.08Å | 1.08Å | |
| C19 | H2 | sing | 1.08Å | 1.08Å | |
| O20 | H3 | sing | 0.97Å | 0.95Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| N6 | H6 | sing | 0.97Å | 1.00Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S4 | C5 | 94.6° | 90.1° |
| S4 | C2 | N6 | 126.2° | 125.3° |
| S4 | C2 | N1 | 107.4° | 109.4° |
| S4 | C5 | C3 | 107.8° | 108.3° |
| S4 | C5 | H7 | 126.1° | 125.9° |
| C2 | N6 | C10 | 127.0° | 120.0° |
| N6 | C2 | N1 | 126.4° | 125.3° |
| C2 | N6 | H6 | 116.5° | 120.0° |
| N6 | C10 | C17 | 116.7° | 120.0° |
| N6 | C10 | C16 | 124.8° | 120.0° |
| C10 | N6 | H6 | 116.5° | 120.0° |
| C2 | N1 | C3 | 115.8° | 116.9° |
| C5 | C3 | N1 | 114.4° | 115.3° |
| C5 | C3 | C7 | 124.2° | 122.4° |
| C3 | C5 | H7 | 126.1° | 125.8° |
| C10 | C17 | C18 | 121.4° | 120.0° |
| C17 | C10 | C16 | 118.5° | 120.0° |
| C10 | C17 | H5 | 119.3° | 120.1° |
| C17 | C18 | C12 | 119.5° | 120.0° |
| C17 | C18 | H4 | 120.2° | 120.0° |
| C18 | C17 | H5 | 119.3° | 120.0° |
| C10 | C16 | C19 | 120.6° | 120.0° |
| C10 | C16 | H1 | 119.7° | 120.0° |
| C18 | C12 | C19 | 120.5° | 120.0° |
| C18 | C12 | O20 | 117.9° | 120.0° |
| C12 | C18 | H4 | 120.2° | 120.0° |
| N1 | C3 | C7 | 121.4° | 122.4° |
| C16 | C19 | C12 | 119.4° | 120.0° |
| C19 | C16 | H1 | 119.7° | 120.1° |
| C16 | C19 | H2 | 120.2° | 120.0° |
| C3 | C7 | C9 | 122.0° | 120.1° |
| C3 | C7 | C8 | 118.6° | 120.1° |
| C19 | C12 | O20 | 121.6° | 120.0° |
| C12 | C19 | H2 | 120.3° | 120.0° |
| C12 | O20 | H3 | 109.5° | 114.0° |
| C9 | C7 | C8 | 119.4° | 119.7° |
| C7 | C9 | C13 | 119.6° | 119.9° |
| C7 | C9 | H11 | 120.2° | 120.0° |
| C7 | C8 | C14 | 121.2° | 119.9° |
| C7 | C8 | H8 | 119.4° | 120.0° |
| C9 | C13 | C11 | 120.5° | 120.1° |
| C9 | C13 | H10 | 119.8° | 119.9° |
| C13 | C9 | H11 | 120.2° | 120.1° |
| C8 | C14 | C11 | 119.2° | 120.1° |
| C14 | C8 | H8 | 119.4° | 120.1° |
| C8 | C14 | H9 | 120.4° | 119.9° |
| C13 | C11 | C14 | 120.2° | 120.2° |
| C13 | C11 | CL | 120.9° | 119.9° |
| C11 | C13 | H10 | 119.8° | 119.9° |
| C14 | C11 | CL | 118.9° | 119.9° |
| C11 | C14 | H9 | 120.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S4 | C2 | N6 | N1 | 179.4° | 179.6° |
| S4 | C2 | N6 | C10 | 179.8° | 6.7° |
| C2 | S4 | C5 | C3 | 1.1° | 0.2° |
| S4 | C2 | N1 | C3 | 0.2° | 0.3° |
| S4 | C2 | N6 | H6 | 0.2° | 173.3° |
| C2 | S4 | C5 | H7 | 178.9° | 180.0° |
| C5 | S4 | C2 | N6 | 178.9° | 180.0° |
| C5 | S4 | C2 | N1 | 0.6° | 0.3° |
| S4 | C5 | C3 | H7 | 180.0° | 179.8° |
| S4 | C5 | C3 | N1 | 1.4° | 0.1° |
| S4 | C5 | C3 | C7 | 179.7° | 179.8° |
| C2 | N6 | C10 | H6 | 180.0° | 180.0° |
| C2 | N6 | C10 | C17 | 149.1° | 144.5° |
| C2 | N6 | C10 | C16 | 31.2° | 36.1° |
| N6 | C2 | N1 | C3 | 179.7° | 180.0° |
| C10 | N6 | C2 | N1 | 0.3° | 173.7° |
| N6 | C10 | C17 | C16 | 179.7° | 179.4° |
| N6 | C10 | C17 | C18 | 180.0° | 180.0° |
| N6 | C10 | C16 | C19 | 179.6° | 180.0° |
| N6 | C10 | C16 | H1 | 0.4° | 0.3° |
| N6 | C10 | C17 | H5 | 0.0° | 0.5° |
| C2 | N1 | C3 | C5 | 1.1° | 0.1° |
| C2 | N1 | C3 | C7 | 180.0° | 180.0° |
| N1 | C2 | N6 | H6 | 179.7° | 6.3° |
| C5 | C3 | N1 | C7 | 178.9° | 179.9° |
| C5 | C3 | C7 | C9 | 5.5° | 179.9° |
| C5 | C3 | C7 | C8 | 175.2° | 0.4° |
| C10 | C17 | C18 | H5 | 180.0° | 179.5° |
| C10 | C17 | C18 | C12 | 0.1° | 0.3° |
| C17 | C10 | C16 | C19 | 0.7° | 0.6° |
| C17 | C10 | C16 | H1 | 179.2° | 179.7° |
| C10 | C17 | C18 | H4 | 179.9° | 179.7° |
| C17 | C10 | N6 | H6 | 30.9° | 35.6° |
| C18 | C17 | C10 | C16 | 0.3° | 0.6° |
| C17 | C18 | C12 | H4 | 180.0° | 180.0° |
| C17 | C18 | C12 | C19 | 0.4° | 0.0° |
| C17 | C18 | C12 | O20 | 179.3° | 179.9° |
| C10 | C16 | C19 | H1 | 180.0° | 179.6° |
| C10 | C16 | C19 | C12 | 1.1° | 0.4° |
| C10 | C16 | C19 | H2 | 179.0° | 179.7° |
| C16 | C10 | C17 | H5 | 179.7° | 179.9° |
| C16 | C10 | N6 | H6 | 148.8° | 143.9° |
| C18 | C12 | C19 | C16 | 0.9° | 0.1° |
| C18 | C12 | C19 | O20 | 178.9° | 179.9° |
| C18 | C12 | C19 | H2 | 179.1° | 180.0° |
| C18 | C12 | O20 | H3 | 180.0° | 89.9° |
| C12 | C18 | C17 | H5 | 179.9° | 179.8° |
| N1 | C3 | C7 | C9 | 173.3° | 0.0° |
| N1 | C3 | C7 | C8 | 6.0° | 179.7° |
| N1 | C3 | C5 | H7 | 178.6° | 179.9° |
| C16 | C19 | C12 | H2 | 180.0° | 179.9° |
| C16 | C19 | C12 | O20 | 179.7° | 180.0° |
| C3 | C7 | C9 | C8 | 179.3° | 179.7° |
| C3 | C7 | C9 | C13 | 179.4° | 179.7° |
| C3 | C7 | C8 | C14 | 178.9° | 180.0° |
| C7 | C3 | C5 | H7 | 0.3° | 0.0° |
| C3 | C7 | C8 | H8 | 1.1° | 0.0° |
| C3 | C7 | C9 | H11 | 0.6° | 0.0° |
| C12 | C19 | C16 | H1 | 178.9° | 180.0° |
| C19 | C12 | O20 | H3 | 1.1° | 90.0° |
| C19 | C12 | C18 | H4 | 179.6° | 180.0° |
| O20 | C12 | C19 | H2 | 0.3° | 0.1° |
| O20 | C12 | C18 | H4 | 0.7° | 0.0° |
| C7 | C9 | C13 | H11 | 180.0° | 179.6° |
| C9 | C7 | C8 | C14 | 0.4° | 0.3° |
| C7 | C9 | C13 | C11 | 0.1° | 0.6° |
| C9 | C7 | C8 | H8 | 179.5° | 179.7° |
| C7 | C9 | C13 | H10 | 179.9° | 179.8° |
| C8 | C7 | C9 | C13 | 0.1° | 0.6° |
| C7 | C8 | C14 | H8 | 180.0° | 180.0° |
| C7 | C8 | C14 | C11 | 0.9° | 0.0° |
| C7 | C8 | C14 | H9 | 179.1° | 180.0° |
| C8 | C7 | C9 | H11 | 179.9° | 179.8° |
| C9 | C13 | C11 | H10 | 180.0° | 179.6° |
| C9 | C13 | C11 | C14 | 0.4° | 0.4° |
| C9 | C13 | C11 | CL | 180.0° | 179.7° |
| C8 | C14 | C11 | C13 | 0.9° | 0.0° |
| C8 | C14 | C11 | H9 | 180.0° | 180.0° |
| C8 | C14 | C11 | CL | 179.5° | 180.0° |
| C13 | C11 | C14 | CL | 179.7° | 180.0° |
| C13 | C11 | C14 | H9 | 179.1° | 180.0° |
| C11 | C13 | C9 | H11 | 179.9° | 179.7° |
| C11 | C14 | C8 | H8 | 179.1° | 180.0° |
| C14 | C11 | C13 | H10 | 179.6° | 180.0° |
| CL | C11 | C14 | H9 | 0.5° | 0.0° |
| CL | C11 | C13 | H10 | 0.0° | 0.0° |
| H1 | C16 | C19 | H2 | 1.0° | 0.1° |
| H4 | C18 | C17 | H5 | 0.1° | 0.2° |
| H8 | C8 | C14 | H9 | 0.9° | 0.0° |
| H10 | C13 | C9 | H11 | 0.1° | 0.1° |
