L1T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.55Å | |
| S1 | C6 | sing | 1.76Å | 1.68Å | Aromatic |
| S1 | C4 | sing | 1.76Å | 1.66Å | Aromatic |
| N2 | C5 | doub | 1.31Å | 1.22Å | |
| C6 | C2 | doub | 1.36Å | 1.42Å | Aromatic |
| C5 | C4 | sing | 1.47Å | 1.48Å | |
| C5 | N1 | sing | 1.38Å | 1.28Å | |
| C4 | C3 | doub | 1.36Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.37Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.55Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| C8 | H81 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C3 | H31 | sing | 1.08Å | 1.08Å | |
| C9 | H91 | sing | 1.08Å | 1.08Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 119.6° | 120.1° |
| C9 | C10 | C11 | 120.0° | 120.3° |
| C9 | C10 | H101 | 120.0° | 119.9° |
| C10 | C9 | H91 | 120.2° | 119.9° |
| C9 | C8 | C7 | 120.5° | 119.8° |
| C9 | C8 | H81 | 119.8° | 120.0° |
| C8 | C9 | H91 | 120.2° | 119.9° |
| C10 | C11 | C12 | 120.5° | 120.2° |
| C11 | C10 | H101 | 120.0° | 119.9° |
| C10 | C11 | H111 | 119.8° | 119.9° |
| C8 | C7 | C12 | 120.4° | 119.7° |
| C8 | C7 | C6 | 117.1° | 120.1° |
| C7 | C8 | H81 | 119.7° | 120.1° |
| C11 | C12 | C7 | 119.1° | 119.9° |
| C12 | C11 | H111 | 119.7° | 120.0° |
| C11 | C12 | H121 | 120.5° | 120.1° |
| C12 | C7 | C6 | 122.5° | 120.2° |
| C7 | C12 | H121 | 120.4° | 120.1° |
| C7 | C6 | S1 | 123.2° | 125.2° |
| C7 | C6 | C2 | 130.3° | 125.1° |
| C6 | S1 | C4 | 98.6° | 91.1° |
| S1 | C6 | C2 | 106.5° | 109.7° |
| S1 | C4 | C5 | 120.5° | 125.1° |
| S1 | C4 | C3 | 108.1° | 109.7° |
| N2 | C5 | C4 | 115.1° | 120.0° |
| N2 | C5 | N1 | 122.5° | 120.0° |
| C5 | N2 | H1 | 112.0° | 120.0° |
| C6 | C2 | C3 | 114.5° | 114.8° |
| C6 | C2 | C1 | 122.0° | 122.6° |
| C4 | C5 | N1 | 122.4° | 120.0° |
| C5 | C4 | C3 | 131.4° | 125.1° |
| C5 | N1 | H15 | 120.0° | 120.0° |
| C5 | N1 | H14 | 120.0° | 120.0° |
| C4 | C3 | C2 | 112.3° | 114.7° |
| C4 | C3 | H31 | 123.8° | 122.7° |
| C3 | C2 | C1 | 123.4° | 122.6° |
| C2 | C3 | H31 | 123.9° | 122.7° |
| C2 | C1 | H12 | 109.5° | 109.4° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| H15 | N1 | H14 | 120.0° | 120.0° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H11 | 109.5° | 109.4° |
| H13 | C1 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H91 | 180.0° | 179.8° |
| C9 | C10 | C11 | H101 | 180.0° | 179.4° |
| C10 | C9 | C8 | C7 | 0.0° | 0.0° |
| C9 | C10 | C11 | C12 | 1.2° | 0.5° |
| C10 | C9 | C8 | H81 | 180.0° | 180.0° |
| C9 | C10 | C11 | H111 | 178.7° | 179.4° |
| C8 | C9 | C10 | C11 | 1.0° | 0.2° |
| C9 | C8 | C7 | H81 | 180.0° | 180.0° |
| C9 | C8 | C7 | C12 | 0.8° | 0.0° |
| C9 | C8 | C7 | C6 | 179.1° | 179.7° |
| C8 | C9 | C10 | H101 | 179.0° | 179.7° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C10 | C11 | C12 | C7 | 0.4° | 0.5° |
| C10 | C11 | C12 | H121 | 179.6° | 179.4° |
| C11 | C10 | C9 | H91 | 178.9° | 180.0° |
| C8 | C7 | C12 | C11 | 0.6° | 0.2° |
| C8 | C7 | C12 | C6 | 178.1° | 179.7° |
| C8 | C7 | C6 | S1 | 34.4° | 48.0° |
| C8 | C7 | C6 | C2 | 146.7° | 132.5° |
| C8 | C7 | C12 | H121 | 179.4° | 179.7° |
| C7 | C8 | C9 | H91 | 180.0° | 179.7° |
| C11 | C12 | C7 | H121 | 180.0° | 179.9° |
| C11 | C12 | C7 | C6 | 178.8° | 180.0° |
| C12 | C11 | C10 | H101 | 178.8° | 180.0° |
| C12 | C7 | C6 | S1 | 143.8° | 131.7° |
| C12 | C7 | C6 | C2 | 35.1° | 47.8° |
| C12 | C7 | C8 | H81 | 179.2° | 180.0° |
| C7 | C12 | C11 | H111 | 179.6° | 179.4° |
| C7 | C6 | S1 | C2 | 179.1° | 179.5° |
| C7 | C6 | S1 | C4 | 179.6° | 179.8° |
| C7 | C6 | C2 | C3 | 179.9° | 180.0° |
| C7 | C6 | C2 | C1 | 0.2° | 0.0° |
| C6 | C7 | C8 | H81 | 0.9° | 0.3° |
| C6 | C7 | C12 | H121 | 1.2° | 0.1° |
| C6 | S1 | C4 | C5 | 178.8° | 179.7° |
| C6 | S1 | C4 | C3 | 0.0° | 0.0° |
| S1 | C6 | C2 | C3 | 0.8° | 0.4° |
| S1 | C6 | C2 | C1 | 179.2° | 179.5° |
| S1 | C4 | C5 | N2 | 2.0° | 179.7° |
| C4 | S1 | C6 | C2 | 0.5° | 0.2° |
| S1 | C4 | C5 | C3 | 178.5° | 179.7° |
| S1 | C4 | C5 | N1 | 175.8° | 0.3° |
| S1 | C4 | C3 | C2 | 0.5° | 0.3° |
| S1 | C4 | C3 | H31 | 179.6° | 179.7° |
| N2 | C5 | C4 | N1 | 177.7° | 180.0° |
| N2 | C5 | C4 | C3 | 179.6° | 0.0° |
| N2 | C5 | N1 | H15 | 177.5° | 180.0° |
| N2 | C5 | N1 | H14 | 2.4° | 0.2° |
| C6 | C2 | C3 | C4 | 0.9° | 0.5° |
| C6 | C2 | C3 | C1 | 180.0° | 180.0° |
| C6 | C2 | C1 | H12 | 90.0° | 84.7° |
| C6 | C2 | C1 | H13 | 150.0° | 155.3° |
| C6 | C2 | C1 | H11 | 30.0° | 35.2° |
| C6 | C2 | C3 | H31 | 179.1° | 179.5° |
| C5 | C4 | C3 | C2 | 179.1° | 180.0° |
| C4 | C5 | N1 | H15 | 0.0° | 0.0° |
| C5 | C4 | C3 | H31 | 0.9° | 0.0° |
| C4 | C5 | N2 | H1 | 177.7° | 180.0° |
| C4 | C5 | N1 | H14 | 180.0° | 179.7° |
| N1 | C5 | C4 | C3 | 2.7° | 180.0° |
| C5 | N1 | H15 | H14 | 180.0° | 179.8° |
| N1 | C5 | N2 | H1 | 0.0° | 0.0° |
| C4 | C3 | C2 | H31 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 179.2° | 179.5° |
| C3 | C2 | C1 | H12 | 90.0° | 95.3° |
| C3 | C2 | C1 | H13 | 30.0° | 24.7° |
| C3 | C2 | C1 | H11 | 150.0° | 144.8° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H11 | 120.0° | 120.0° |
| C2 | C1 | H13 | H11 | 120.0° | 120.0° |
| C1 | C2 | C3 | H31 | 0.8° | 0.5° |
| H81 | C8 | C9 | H91 | 0.0° | 0.3° |
| H101 | C10 | C11 | H111 | 1.2° | 0.0° |
| H101 | C10 | C9 | H91 | 1.0° | 0.5° |
| H12 | C1 | H13 | H11 | 120.0° | 120.0° |
| H111 | C11 | C12 | H121 | 0.4° | 0.7° |
