LJM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.48Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | doub | 1.34Å | 1.35Å | Aromatic |
| C3 | S1 | sing | 1.71Å | 1.72Å | Aromatic |
| C4 | N1 | sing | 1.31Å | 1.39Å | Aromatic |
| N1 | C5 | doub | 1.31Å | 1.33Å | Aromatic |
| S1 | C5 | sing | 1.76Å | 1.73Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.45Å | |
| C6 | N2 | sing | 1.35Å | 1.34Å | |
| C6 | O1 | doub | 1.22Å | 1.23Å | |
| N2 | C7 | sing | 1.46Å | 1.46Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.36Å | Aromatic |
| C11 | F1 | sing | 1.35Å | 1.36Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 114.4° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C1 | C2 | H10 | 108.3° | 109.5° |
| C1 | C2 | H11 | 108.2° | 109.5° |
| C2 | C3 | C4 | 129.9° | 125.5° |
| C2 | C3 | S1 | 121.6° | 125.4° |
| C3 | C2 | H10 | 108.2° | 109.4° |
| C3 | C2 | H11 | 108.2° | 109.4° |
| C4 | C3 | S1 | 108.5° | 109.1° |
| C3 | C4 | N1 | 117.1° | 115.8° |
| C3 | C4 | H1 | 121.5° | 122.1° |
| C3 | S1 | C5 | 90.5° | 90.3° |
| C4 | N1 | C5 | 109.9° | 115.9° |
| N1 | C4 | H1 | 121.5° | 122.1° |
| N1 | C5 | S1 | 112.8° | 108.9° |
| N1 | C5 | C6 | 124.5° | 125.6° |
| S1 | C5 | C6 | 122.7° | 125.5° |
| C5 | C6 | N2 | 119.9° | 120.0° |
| C5 | C6 | O1 | 118.0° | 120.0° |
| N2 | C6 | O1 | 122.0° | 120.0° |
| C6 | N2 | C7 | 121.8° | 120.0° |
| C6 | N2 | H13 | 119.1° | 120.0° |
| N2 | C7 | C8 | 114.3° | 109.5° |
| N2 | C7 | H2 | 108.2° | 109.5° |
| N2 | C7 | H3 | 108.3° | 109.5° |
| C7 | N2 | H13 | 119.1° | 120.0° |
| C7 | C8 | C9 | 121.3° | 120.0° |
| C7 | C8 | C13 | 120.7° | 120.0° |
| C8 | C7 | H2 | 108.3° | 109.5° |
| C8 | C7 | H3 | 108.2° | 109.5° |
| C9 | C8 | C13 | 118.0° | 120.0° |
| C8 | C9 | C10 | 121.2° | 120.0° |
| C8 | C9 | H12 | 119.4° | 120.0° |
| C8 | C13 | C12 | 121.6° | 120.0° |
| C8 | C13 | H5 | 119.2° | 120.0° |
| C9 | C10 | C11 | 118.4° | 120.0° |
| C9 | C10 | H4 | 120.8° | 120.0° |
| C10 | C9 | H12 | 119.4° | 120.0° |
| C13 | C12 | C11 | 118.3° | 120.0° |
| C12 | C13 | H5 | 119.2° | 120.0° |
| C13 | C12 | H9 | 120.9° | 120.0° |
| C10 | C11 | C12 | 122.6° | 120.0° |
| C10 | C11 | F1 | 119.0° | 120.0° |
| C11 | C10 | H4 | 120.8° | 120.0° |
| C12 | C11 | F1 | 118.4° | 120.0° |
| C11 | C12 | H9 | 120.9° | 120.0° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.4° |
| H6 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H10 | C2 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H10 | 120.7° | 120.0° |
| C1 | C2 | C3 | H11 | 120.7° | 120.0° |
| C1 | C2 | C3 | C4 | 97.8° | 90.0° |
| C1 | C2 | C3 | S1 | 83.0° | 90.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C1 | C2 | H10 | H11 | 117.8° | 120.1° |
| C2 | C3 | C4 | S1 | 179.3° | 180.0° |
| C2 | C3 | C4 | N1 | 172.5° | 179.9° |
| C2 | C3 | S1 | C5 | 170.1° | 180.0° |
| C2 | C3 | C4 | H1 | 7.5° | 0.0° |
| C3 | C2 | C1 | H6 | 180.0° | 59.9° |
| C3 | C2 | C1 | H7 | 60.0° | 60.0° |
| C3 | C2 | C1 | H8 | 60.0° | 180.0° |
| C3 | C2 | H10 | H11 | 117.7° | 119.9° |
| C3 | C4 | N1 | H1 | 180.0° | 180.0° |
| C3 | C4 | N1 | C5 | 0.8° | 0.0° |
| C4 | C3 | S1 | C5 | 9.3° | 0.0° |
| C4 | C3 | C2 | H10 | 22.9° | 30.0° |
| C4 | C3 | C2 | H11 | 141.4° | 150.0° |
| S1 | C3 | C4 | N1 | 6.8° | 0.0° |
| C3 | S1 | C5 | N1 | 10.3° | 0.0° |
| C3 | S1 | C5 | C6 | 169.3° | 179.9° |
| S1 | C3 | C4 | H1 | 173.2° | 180.0° |
| S1 | C3 | C2 | H10 | 156.3° | 150.0° |
| S1 | C3 | C2 | H11 | 37.7° | 30.0° |
| C4 | N1 | C5 | S1 | 8.2° | 0.0° |
| C4 | N1 | C5 | C6 | 171.4° | 179.9° |
| N1 | C5 | S1 | C6 | 179.6° | 179.9° |
| N1 | C5 | C6 | N2 | 2.4° | 0.1° |
| N1 | C5 | C6 | O1 | 179.7° | 180.0° |
| C5 | N1 | C4 | H1 | 179.2° | 180.0° |
| S1 | C5 | C6 | N2 | 177.2° | 180.0° |
| S1 | C5 | C6 | O1 | 0.7° | 0.1° |
| C5 | C6 | N2 | O1 | 177.8° | 179.9° |
| C5 | C6 | N2 | C7 | 162.8° | 180.0° |
| C5 | C6 | N2 | H13 | 17.2° | 0.1° |
| C6 | N2 | C7 | H13 | 180.0° | 179.9° |
| C6 | N2 | C7 | C8 | 72.5° | 180.0° |
| C6 | N2 | C7 | H2 | 166.8° | 60.0° |
| C6 | N2 | C7 | H3 | 48.2° | 60.0° |
| O1 | C6 | N2 | C7 | 15.0° | 0.0° |
| O1 | C6 | N2 | H13 | 165.0° | 180.0° |
| N2 | C7 | C8 | H2 | 120.7° | 120.0° |
| N2 | C7 | C8 | H3 | 120.7° | 120.0° |
| N2 | C7 | C8 | C9 | 119.9° | 90.0° |
| N2 | C7 | C8 | C13 | 62.1° | 89.7° |
| N2 | C7 | H2 | H3 | 117.8° | 120.0° |
| C7 | C8 | C9 | C13 | 178.1° | 179.7° |
| C7 | C8 | C9 | C10 | 178.9° | 180.0° |
| C7 | C8 | C13 | C12 | 179.4° | 180.0° |
| C8 | C7 | H2 | H3 | 117.8° | 120.0° |
| C7 | C8 | C13 | H5 | 0.6° | 0.0° |
| C7 | C8 | C9 | H12 | 1.1° | 0.0° |
| C8 | C7 | N2 | H13 | 107.5° | 0.0° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C9 | C8 | C13 | C12 | 1.3° | 0.3° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C9 | C8 | C7 | H2 | 119.4° | 150.0° |
| C9 | C8 | C7 | H3 | 0.9° | 30.0° |
| C8 | C9 | C10 | H4 | 179.8° | 179.7° |
| C9 | C8 | C13 | H5 | 178.7° | 179.7° |
| C13 | C8 | C9 | C10 | 0.8° | 0.3° |
| C8 | C13 | C12 | H5 | 180.0° | 180.0° |
| C8 | C13 | C12 | C11 | 1.1° | 0.0° |
| C13 | C8 | C7 | H2 | 58.6° | 30.3° |
| C13 | C8 | C7 | H3 | 177.2° | 150.3° |
| C8 | C13 | C12 | H9 | 178.9° | 180.0° |
| C13 | C8 | C9 | H12 | 179.2° | 179.7° |
| C9 | C10 | C11 | H4 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.1° | 0.2° |
| C9 | C10 | C11 | F1 | 179.8° | 179.7° |
| C13 | C12 | C11 | C10 | 0.4° | 0.3° |
| C13 | C12 | C11 | H9 | 180.0° | 180.0° |
| C13 | C12 | C11 | F1 | 179.8° | 179.7° |
| C10 | C11 | C12 | F1 | 179.8° | 180.0° |
| C10 | C11 | C12 | H9 | 179.6° | 179.8° |
| C11 | C10 | C9 | H12 | 179.9° | 180.0° |
| C12 | C11 | C10 | H4 | 180.0° | 180.0° |
| C11 | C12 | C13 | H5 | 178.9° | 180.0° |
| F1 | C11 | C10 | H4 | 0.2° | 0.0° |
| F1 | C11 | C12 | H9 | 0.2° | 0.2° |
| H2 | C7 | N2 | H13 | 13.2° | 120.0° |
| H3 | C7 | N2 | H13 | 131.8° | 120.0° |
| H4 | C10 | C9 | H12 | 0.2° | 0.3° |
| H5 | C13 | C12 | H9 | 1.1° | 0.0° |
| H6 | C1 | H7 | H8 | 120.0° | 120.0° |
| H6 | C1 | C2 | H10 | 59.3° | 60.0° |
| H6 | C1 | C2 | H11 | 59.3° | 179.9° |
| H7 | C1 | C2 | H10 | 60.7° | 179.9° |
| H7 | C1 | C2 | H11 | 179.3° | 60.0° |
| H8 | C1 | C2 | H10 | 179.3° | 60.0° |
| H8 | C1 | C2 | H11 | 60.7° | 60.0° |
