LL2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C2 | sing | 1.51Å | 1.55Å | |
| C2 | C1 | sing | 1.51Å | 1.55Å | |
| C1 | S4 | sing | 1.76Å | 1.65Å | Aromatic |
| C1 | C3 | doub | 1.33Å | 1.37Å | Aromatic |
| S4 | C7 | sing | 1.71Å | 1.74Å | Aromatic |
| C3 | N6 | sing | 1.32Å | 1.39Å | Aromatic |
| N6 | C7 | doub | 1.30Å | 1.37Å | Aromatic |
| C7 | N10 | sing | 1.39Å | 1.33Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| N10 | HN1A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C8 | C5 | 121.9° | 120.0° |
| C8 | C11 | C13 | 120.6° | 120.0° |
| C11 | C8 | H8 | 119.1° | 120.0° |
| C8 | C11 | H11 | 119.7° | 120.0° |
| C8 | C5 | C9 | 118.0° | 120.0° |
| C8 | C5 | C2 | 121.0° | 120.0° |
| C5 | C8 | H8 | 119.0° | 120.0° |
| C11 | C13 | C12 | 117.0° | 120.0° |
| C13 | C11 | H11 | 119.7° | 120.0° |
| C11 | C13 | H13 | 121.5° | 120.0° |
| C13 | C12 | C9 | 123.2° | 120.0° |
| C12 | C13 | H13 | 121.5° | 120.0° |
| C13 | C12 | H12 | 118.4° | 120.0° |
| C12 | C9 | C5 | 119.4° | 120.0° |
| C9 | C12 | H12 | 118.4° | 120.0° |
| C12 | C9 | H9 | 120.3° | 119.9° |
| C9 | C5 | C2 | 121.0° | 120.0° |
| C5 | C9 | H9 | 120.3° | 120.1° |
| C5 | C2 | C1 | 108.6° | 109.4° |
| C5 | C2 | H2 | 109.8° | 109.5° |
| C5 | C2 | H2A | 110.0° | 109.4° |
| C2 | C1 | S4 | 118.3° | 126.0° |
| C2 | C1 | C3 | 134.1° | 125.9° |
| C1 | C2 | H2 | 109.8° | 109.5° |
| C1 | C2 | H2A | 109.9° | 109.5° |
| S4 | C1 | C3 | 107.6° | 108.1° |
| C1 | S4 | C7 | 95.9° | 90.4° |
| C1 | C3 | N6 | 116.7° | 114.6° |
| C1 | C3 | H3 | 121.7° | 122.7° |
| S4 | C7 | N6 | 107.8° | 110.1° |
| S4 | C7 | N10 | 123.9° | 125.0° |
| C3 | N6 | C7 | 112.0° | 116.9° |
| N6 | C3 | H3 | 121.6° | 122.7° |
| N6 | C7 | N10 | 128.3° | 124.9° |
| C7 | N10 | HN10 | 109.5° | 120.0° |
| C7 | N10 | HN1A | 109.4° | 120.0° |
| H2 | C2 | H2A | 108.8° | 109.5° |
| HN10 | N10 | HN1A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C8 | C5 | H8 | 180.0° | 179.7° |
| C8 | C11 | C13 | H11 | 180.0° | 180.0° |
| C8 | C11 | C13 | C12 | 0.4° | 0.1° |
| C11 | C8 | C5 | C9 | 0.6° | 0.1° |
| C11 | C8 | C5 | C2 | 179.6° | 180.0° |
| C8 | C11 | C13 | H13 | 179.6° | 180.0° |
| C5 | C8 | C11 | C13 | 0.8° | 0.1° |
| C8 | C5 | C9 | C12 | 0.1° | 0.1° |
| C8 | C5 | C9 | C2 | 179.7° | 179.9° |
| C8 | C5 | C2 | C1 | 76.2° | 90.0° |
| C5 | C8 | C11 | H11 | 179.2° | 180.0° |
| C8 | C5 | C9 | H9 | 179.9° | 180.0° |
| C8 | C5 | C2 | H2 | 163.7° | 150.0° |
| C8 | C5 | C2 | H2A | 44.1° | 30.0° |
| C11 | C13 | C12 | H13 | 180.0° | 179.9° |
| C11 | C13 | C12 | C9 | 0.1° | 0.1° |
| C13 | C11 | C8 | H8 | 179.2° | 179.7° |
| C11 | C13 | C12 | H12 | 179.9° | 179.9° |
| C13 | C12 | C9 | H12 | 180.0° | 180.0° |
| C13 | C12 | C9 | C5 | 0.3° | 0.1° |
| C12 | C13 | C11 | H11 | 179.6° | 180.0° |
| C13 | C12 | C9 | H9 | 179.7° | 180.0° |
| C12 | C9 | C5 | H9 | 180.0° | 179.9° |
| C12 | C9 | C5 | C2 | 179.8° | 180.0° |
| C9 | C12 | C13 | H13 | 179.9° | 180.0° |
| C9 | C5 | C2 | C1 | 103.5° | 90.1° |
| C9 | C5 | C8 | H8 | 179.4° | 179.6° |
| C5 | C9 | C12 | H12 | 179.7° | 179.9° |
| C9 | C5 | C2 | H2 | 16.5° | 29.9° |
| C9 | C5 | C2 | H2A | 136.2° | 149.9° |
| C5 | C2 | C1 | H2 | 120.0° | 120.0° |
| C5 | C2 | C1 | H2A | 120.3° | 119.9° |
| C5 | C2 | C1 | S4 | 56.6° | 90.0° |
| C5 | C2 | C1 | C3 | 122.9° | 89.8° |
| C2 | C5 | C8 | H8 | 0.4° | 0.2° |
| C2 | C5 | C9 | H9 | 0.2° | 0.1° |
| C5 | C2 | H2 | H2A | 120.4° | 120.0° |
| C2 | C1 | S4 | C3 | 179.6° | 179.8° |
| C2 | C1 | S4 | C7 | 178.7° | 180.0° |
| C2 | C1 | C3 | N6 | 178.7° | 180.0° |
| C1 | C2 | H2 | H2A | 120.3° | 120.0° |
| C2 | C1 | C3 | H3 | 1.3° | 0.1° |
| S4 | C1 | C3 | N6 | 0.9° | 0.2° |
| C1 | S4 | C7 | N6 | 0.7° | 0.1° |
| C1 | S4 | C7 | N10 | 179.7° | 180.0° |
| S4 | C1 | C2 | H2 | 176.6° | 150.0° |
| S4 | C1 | C2 | H2A | 63.7° | 30.0° |
| S4 | C1 | C3 | H3 | 179.1° | 179.7° |
| C3 | C1 | S4 | C7 | 0.9° | 0.2° |
| C1 | C3 | N6 | H3 | 180.0° | 179.9° |
| C1 | C3 | N6 | C7 | 0.4° | 0.1° |
| C3 | C1 | C2 | H2 | 2.9° | 30.2° |
| C3 | C1 | C2 | H2A | 116.8° | 150.3° |
| S4 | C7 | N6 | C3 | 0.3° | 0.0° |
| S4 | C7 | N6 | N10 | 179.5° | 179.9° |
| S4 | C7 | N10 | HN10 | 172.3° | 0.0° |
| S4 | C7 | N10 | HN1A | 52.3° | 179.9° |
| C3 | N6 | C7 | N10 | 179.9° | 179.9° |
| C7 | N6 | C3 | H3 | 179.6° | 179.8° |
| N6 | C7 | N10 | HN10 | 7.2° | 179.8° |
| N6 | C7 | N10 | HN1A | 127.2° | 0.2° |
| C7 | N10 | HN10 | HN1A | 120.0° | 179.9° |
| H8 | C8 | C11 | H11 | 0.8° | 0.3° |
| H11 | C11 | C13 | H13 | 0.4° | 0.1° |
| H13 | C13 | C12 | H12 | 0.1° | 0.0° |
| H12 | C12 | C9 | H9 | 0.3° | 0.0° |
