LRF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | O1 | doub | 1.21Å | 1.24Å | |
| C3 | N2 | sing | 1.35Å | 1.33Å | |
| N1 | C4 | sing | 1.38Å | 1.34Å | |
| C4 | S1 | sing | 1.72Å | 1.74Å | Aromatic |
| S1 | N3 | sing | 1.69Å | 1.68Å | Aromatic |
| N3 | C5 | doub | 1.29Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.49Å | |
| C5 | C7 | sing | 1.39Å | 1.42Å | Aromatic |
| C7 | C8 | sing | 1.43Å | 1.41Å | |
| C8 | N4 | trip | 1.14Å | 1.13Å | |
| C4 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 116.8° | 111.0° |
| C1 | N1 | C4 | 119.8° | 111.0° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| N1 | C1 | H1 | 109.5° | 109.4° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C2 | C3 | 114.7° | 109.5° |
| C2 | N1 | C4 | 123.2° | 111.0° |
| N1 | C2 | H5 | 108.2° | 109.5° |
| N1 | C2 | H4 | 108.2° | 109.5° |
| C2 | C3 | O1 | 120.1° | 120.0° |
| C2 | C3 | N2 | 115.6° | 120.0° |
| C3 | C2 | H5 | 108.1° | 109.5° |
| C3 | C2 | H4 | 108.2° | 109.4° |
| O1 | C3 | N2 | 124.3° | 120.0° |
| C3 | N2 | H6 | 120.0° | 120.0° |
| C3 | N2 | H7 | 120.0° | 120.0° |
| N1 | C4 | S1 | 122.9° | 127.4° |
| N1 | C4 | C7 | 127.0° | 127.3° |
| C4 | S1 | N3 | 92.5° | 96.1° |
| S1 | C4 | C7 | 110.2° | 105.3° |
| S1 | N3 | C5 | 112.2° | 108.1° |
| N3 | C5 | C6 | 120.0° | 121.5° |
| N3 | C5 | C7 | 113.4° | 117.0° |
| C6 | C5 | C7 | 126.6° | 121.5° |
| C5 | C6 | H9 | 109.5° | 109.5° |
| C5 | C6 | H8 | 109.5° | 109.5° |
| C5 | C6 | H10 | 109.4° | 109.5° |
| C5 | C7 | C8 | 126.1° | 123.3° |
| C5 | C7 | C4 | 111.1° | 113.5° |
| C7 | C8 | N4 | 176.1° | 180.0° |
| C8 | C7 | C4 | 122.8° | 123.2° |
| H9 | C6 | H8 | 109.5° | 109.4° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| H8 | C6 | H10 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.4° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H5 | C2 | H4 | 109.4° | 109.5° |
| H6 | N2 | H7 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C4 | 174.9° | 123.9° |
| C1 | N1 | C2 | C3 | 48.6° | 66.0° |
| C1 | N1 | C4 | S1 | 29.1° | 123.9° |
| C1 | N1 | C4 | C7 | 150.8° | 56.0° |
| N1 | C1 | H3 | H1 | 120.0° | 119.9° |
| N1 | C1 | H3 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| C1 | N1 | C2 | H5 | 169.4° | 174.0° |
| C1 | N1 | C2 | H4 | 72.2° | 53.9° |
| N1 | C2 | C3 | H5 | 120.8° | 120.0° |
| N1 | C2 | C3 | H4 | 120.8° | 120.0° |
| N1 | C2 | C3 | O1 | 49.7° | 0.0° |
| N1 | C2 | C3 | N2 | 129.9° | 180.0° |
| C2 | N1 | C4 | S1 | 145.7° | 0.0° |
| C2 | N1 | C4 | C7 | 34.4° | 180.0° |
| C2 | N1 | C1 | H3 | 180.0° | 60.0° |
| C2 | N1 | C1 | H1 | 60.0° | 180.0° |
| C2 | N1 | C1 | H2 | 60.0° | 60.0° |
| N1 | C2 | H5 | H4 | 117.6° | 120.1° |
| C2 | C3 | O1 | N2 | 179.6° | 180.0° |
| C3 | C2 | N1 | C4 | 136.4° | 170.0° |
| C3 | C2 | H5 | H4 | 117.6° | 120.0° |
| C2 | C3 | N2 | H6 | 179.6° | 0.0° |
| C2 | C3 | N2 | H7 | 0.4° | 180.0° |
| O1 | C3 | C2 | H5 | 71.1° | 120.0° |
| O1 | C3 | C2 | H4 | 170.5° | 120.0° |
| O1 | C3 | N2 | H6 | 0.0° | 179.9° |
| O1 | C3 | N2 | H7 | 180.0° | 0.0° |
| N2 | C3 | C2 | H5 | 109.3° | 60.0° |
| N2 | C3 | C2 | H4 | 9.1° | 60.0° |
| C3 | N2 | H6 | H7 | 180.0° | 179.9° |
| N1 | C4 | S1 | C7 | 179.9° | 180.0° |
| N1 | C4 | S1 | N3 | 179.2° | 180.0° |
| N1 | C4 | C7 | C5 | 174.5° | 180.0° |
| N1 | C4 | C7 | C8 | 2.8° | 0.0° |
| C4 | N1 | C1 | H3 | 4.9° | 63.9° |
| C4 | N1 | C1 | H1 | 124.9° | 56.0° |
| C4 | N1 | C1 | H2 | 115.1° | 176.1° |
| C4 | N1 | C2 | H5 | 15.7° | 50.0° |
| C4 | N1 | C2 | H4 | 102.8° | 70.0° |
| C4 | S1 | N3 | C5 | 4.4° | 0.0° |
| S1 | C4 | C7 | C5 | 5.6° | 0.0° |
| S1 | C4 | C7 | C8 | 177.1° | 180.0° |
| S1 | N3 | C5 | C6 | 170.6° | 179.9° |
| S1 | N3 | C5 | C7 | 8.6° | 0.0° |
| N3 | S1 | C4 | C7 | 0.8° | 0.0° |
| N3 | C5 | C6 | C7 | 179.1° | 179.9° |
| N3 | C5 | C7 | C8 | 173.6° | 180.0° |
| N3 | C5 | C7 | C4 | 9.2° | 0.0° |
| N3 | C5 | C6 | H9 | 0.0° | 90.0° |
| N3 | C5 | C6 | H8 | 120.0° | 150.0° |
| N3 | C5 | C6 | H10 | 120.0° | 30.0° |
| C6 | C5 | C7 | C8 | 7.2° | 0.0° |
| C6 | C5 | C7 | C4 | 170.0° | 180.0° |
| C5 | C6 | H9 | H8 | 120.0° | 120.0° |
| C5 | C6 | H9 | H10 | 120.0° | 120.0° |
| C5 | C6 | H8 | H10 | 120.0° | 120.0° |
| C5 | C7 | C8 | C4 | 176.9° | 180.0° |
| C5 | C7 | C8 | N4 | 135.2° | 58.1° |
| C7 | C5 | C6 | H9 | 179.1° | 90.0° |
| C7 | C5 | C6 | H8 | 59.1° | 30.0° |
| C7 | C5 | C6 | H10 | 60.9° | 150.0° |
| N4 | C8 | C7 | C4 | 41.7° | 121.9° |
| H9 | C6 | H8 | H10 | 120.0° | 120.0° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |






