RXF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | N1 | sing | 1.46Å | 1.44Å | |
| N1 | C3 | sing | 1.38Å | 1.33Å | |
| C3 | N | doub | 1.33Å | 1.32Å | Aromatic |
| C3 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| N | C2 | sing | 1.33Å | 1.32Å | Aromatic |
| N2 | C5 | doub | 1.33Å | 1.34Å | Aromatic |
| C2 | O | sing | 1.35Å | 1.34Å | |
| C2 | N5 | doub | 1.33Å | 1.33Å | Aromatic |
| O | C1 | sing | 1.43Å | 1.39Å | |
| C | C1 | sing | 1.53Å | 1.48Å | |
| C5 | N5 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | N3 | sing | 1.39Å | 1.34Å | |
| N3 | C6 | sing | 1.35Å | 1.32Å | |
| C6 | O1 | doub | 1.22Å | 1.21Å | |
| C6 | N4 | sing | 1.35Å | 1.33Å | |
| N4 | S | sing | 1.66Å | 1.58Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| S | O2 | doub | 1.42Å | 1.41Å | |
| S | O3 | doub | 1.42Å | 1.41Å | |
| S | C7 | sing | 1.76Å | 1.62Å | |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C12 | doub | 1.40Å | 1.48Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.48Å | |
| C13 | O4 | doub | 1.21Å | 1.20Å | |
| C13 | O5 | sing | 1.35Å | 1.42Å | |
| O5 | C14 | sing | 1.45Å | 1.41Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N1 | C3 | 118.6° | 120.0° |
| N1 | C4 | H8 | 109.5° | 109.5° |
| N1 | C4 | H9 | 109.4° | 109.5° |
| N1 | C4 | H10 | 109.4° | 109.5° |
| C4 | N1 | H16 | 107.1° | 120.0° |
| N1 | C3 | N | 117.3° | 120.0° |
| N1 | C3 | N2 | 123.2° | 120.0° |
| C3 | N1 | H16 | 107.2° | 120.0° |
| N | C3 | N2 | 119.4° | 120.0° |
| C3 | N | C2 | 120.8° | 119.9° |
| C3 | N2 | C5 | 119.9° | 120.0° |
| N | C2 | O | 118.9° | 119.9° |
| N | C2 | N5 | 121.0° | 120.0° |
| N2 | C5 | N5 | 119.9° | 120.0° |
| N2 | C5 | N3 | 117.5° | 120.0° |
| O | C2 | N5 | 120.0° | 120.0° |
| C2 | O | C1 | 118.1° | 117.0° |
| C2 | N5 | C5 | 118.9° | 120.0° |
| O | C1 | C | 103.6° | 109.5° |
| O | C1 | H1 | 110.9° | 109.5° |
| O | C1 | H2 | 110.9° | 109.5° |
| C | C1 | H1 | 110.9° | 109.4° |
| C | C1 | H2 | 110.9° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.5° | 109.5° |
| C1 | C | H15 | 109.5° | 109.5° |
| N5 | C5 | N3 | 122.6° | 120.0° |
| C5 | N3 | C6 | 128.8° | 120.0° |
| C5 | N3 | H17 | 115.6° | 120.0° |
| N3 | C6 | O1 | 124.8° | 120.0° |
| N3 | C6 | N4 | 113.6° | 120.0° |
| C6 | N3 | H17 | 115.6° | 120.0° |
| O1 | C6 | N4 | 121.6° | 120.0° |
| C6 | N4 | S | 124.7° | 120.0° |
| C6 | N4 | H18 | 117.6° | 120.0° |
| N4 | S | O2 | 105.2° | 106.4° |
| N4 | S | O3 | 109.5° | 106.4° |
| N4 | S | C7 | 110.9° | 107.2° |
| S | N4 | H18 | 117.7° | 120.0° |
| C9 | C8 | C7 | 121.7° | 120.1° |
| C8 | C9 | C10 | 122.2° | 120.3° |
| C9 | C8 | H11 | 119.2° | 119.9° |
| C8 | C9 | H12 | 118.9° | 119.8° |
| C8 | C7 | S | 121.5° | 120.1° |
| C8 | C7 | C12 | 115.3° | 119.9° |
| C7 | C8 | H11 | 119.2° | 120.0° |
| O2 | S | O3 | 109.0° | 123.1° |
| O2 | S | C7 | 109.6° | 106.4° |
| O3 | S | C7 | 112.4° | 106.4° |
| S | C7 | C12 | 123.3° | 120.0° |
| C9 | C10 | C11 | 119.2° | 120.2° |
| C9 | C10 | H3 | 120.4° | 119.9° |
| C10 | C9 | H12 | 118.9° | 119.9° |
| C7 | C12 | C11 | 121.7° | 119.7° |
| C7 | C12 | C13 | 121.4° | 120.2° |
| C10 | C11 | C12 | 119.9° | 119.9° |
| C11 | C10 | H3 | 120.4° | 119.9° |
| C10 | C11 | H4 | 120.1° | 120.1° |
| C11 | C12 | C13 | 116.9° | 120.2° |
| C12 | C11 | H4 | 120.0° | 120.1° |
| C12 | C13 | O4 | 121.3° | 120.0° |
| C12 | C13 | O5 | 117.8° | 120.0° |
| O4 | C13 | O5 | 120.9° | 120.0° |
| C13 | O5 | C14 | 118.2° | 117.0° |
| O5 | C14 | H5 | 109.5° | 109.5° |
| O5 | C14 | H6 | 109.5° | 109.4° |
| O5 | C14 | H7 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H5 | C14 | H6 | 109.5° | 109.5° |
| H5 | C14 | H7 | 109.4° | 109.5° |
| H6 | C14 | H7 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.4° |
| H8 | C4 | H10 | 109.5° | 109.5° |
| H9 | C4 | H10 | 109.5° | 109.5° |
| H13 | C | H14 | 109.5° | 109.5° |
| H13 | C | H15 | 109.5° | 109.4° |
| H14 | C | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | N1 | C3 | H16 | 121.3° | 180.0° |
| C4 | N1 | C3 | N | 8.5° | 0.1° |
| C4 | N1 | C3 | N2 | 171.4° | 180.0° |
| N1 | C4 | H8 | H9 | 120.0° | 119.9° |
| N1 | C4 | H8 | H10 | 120.0° | 120.0° |
| N1 | C4 | H9 | H10 | 120.0° | 120.0° |
| N1 | C3 | N | N2 | 179.9° | 179.9° |
| N1 | C3 | N | C2 | 179.6° | 180.0° |
| N1 | C3 | N2 | C5 | 179.9° | 179.7° |
| C3 | N1 | C4 | H8 | 180.0° | 60.0° |
| C3 | N1 | C4 | H9 | 60.0° | 59.9° |
| C3 | N1 | C4 | H10 | 60.0° | 180.0° |
| N | C3 | N2 | C5 | 0.0° | 0.2° |
| C3 | N | C2 | O | 179.8° | 179.9° |
| C3 | N | C2 | N5 | 0.6° | 0.3° |
| N | C3 | N1 | H16 | 129.8° | 179.9° |
| N2 | C3 | N | C2 | 0.4° | 0.1° |
| C3 | N2 | C5 | N5 | 0.3° | 0.2° |
| C3 | N2 | C5 | N3 | 179.9° | 179.8° |
| N2 | C3 | N1 | H16 | 50.1° | 0.0° |
| N | C2 | O | N5 | 179.7° | 179.7° |
| N | C2 | O | C1 | 173.7° | 175.3° |
| N | C2 | N5 | C5 | 0.2° | 0.3° |
| N2 | C5 | N5 | C2 | 0.2° | 0.0° |
| N2 | C5 | N5 | N3 | 179.5° | 180.0° |
| N2 | C5 | N3 | C6 | 177.8° | 174.7° |
| N2 | C5 | N3 | H17 | 2.2° | 5.2° |
| C2 | O | C1 | C | 174.5° | 175.1° |
| O | C2 | N5 | C5 | 179.9° | 180.0° |
| C2 | O | C1 | H1 | 66.4° | 65.0° |
| C2 | O | C1 | H2 | 55.4° | 55.0° |
| N5 | C2 | O | C1 | 6.0° | 5.0° |
| C2 | N5 | C5 | N3 | 179.8° | 180.0° |
| O | C1 | C | H1 | 119.0° | 120.0° |
| O | C1 | C | H2 | 119.1° | 120.0° |
| O | C1 | H1 | H2 | 122.7° | 120.0° |
| O | C1 | C | H13 | 180.0° | 55.0° |
| O | C1 | C | H14 | 60.0° | 175.0° |
| O | C1 | C | H15 | 60.0° | 65.0° |
| C | C1 | H1 | H2 | 122.7° | 120.0° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| C1 | C | H13 | H15 | 120.0° | 120.0° |
| C1 | C | H14 | H15 | 120.0° | 120.1° |
| N5 | C5 | N3 | C6 | 2.7° | 5.3° |
| N5 | C5 | N3 | H17 | 177.3° | 174.8° |
| C5 | N3 | C6 | H17 | 180.0° | 180.0° |
| C5 | N3 | C6 | O1 | 11.3° | 5.1° |
| C5 | N3 | C6 | N4 | 167.6° | 174.9° |
| N3 | C6 | O1 | N4 | 178.8° | 180.0° |
| N3 | C6 | N4 | S | 164.8° | 175.0° |
| N3 | C6 | N4 | H18 | 15.2° | 5.0° |
| O1 | C6 | N4 | S | 16.3° | 5.0° |
| O1 | C6 | N3 | H17 | 168.7° | 174.8° |
| O1 | C6 | N4 | H18 | 163.7° | 175.0° |
| C6 | N4 | S | H18 | 180.0° | 180.0° |
| C6 | N4 | S | O2 | 155.2° | 51.9° |
| C6 | N4 | S | O3 | 38.2° | 175.2° |
| C6 | N4 | S | C7 | 86.4° | 61.7° |
| N4 | C6 | N3 | H17 | 12.4° | 5.2° |
| N4 | S | C7 | C8 | 18.3° | 117.4° |
| N4 | S | O2 | O3 | 117.3° | 123.0° |
| N4 | S | O2 | C7 | 119.3° | 114.1° |
| N4 | S | O3 | C7 | 123.7° | 114.1° |
| N4 | S | C7 | C12 | 161.3° | 62.5° |
| C9 | C8 | C7 | H11 | 180.0° | 179.5° |
| C9 | C8 | C7 | S | 180.0° | 179.8° |
| C8 | C9 | C10 | H12 | 180.0° | 179.4° |
| C9 | C8 | C7 | C12 | 0.4° | 0.3° |
| C8 | C9 | C10 | C11 | 1.1° | 0.6° |
| C8 | C9 | C10 | H3 | 178.9° | 179.7° |
| C8 | C7 | S | O2 | 134.0° | 3.8° |
| C8 | C7 | S | O3 | 104.6° | 129.0° |
| C8 | C7 | S | C12 | 179.6° | 180.0° |
| C7 | C8 | C9 | C10 | 1.1° | 0.6° |
| C8 | C7 | C12 | C11 | 0.3° | 0.0° |
| C8 | C7 | C12 | C13 | 179.8° | 180.0° |
| C7 | C8 | C9 | H12 | 178.9° | 180.0° |
| O2 | S | O3 | C7 | 121.7° | 122.9° |
| O2 | S | C7 | C12 | 45.6° | 176.1° |
| O2 | S | N4 | H18 | 24.8° | 128.1° |
| O3 | S | C7 | C12 | 75.8° | 51.0° |
| O3 | S | N4 | H18 | 141.8° | 4.9° |
| S | C7 | C12 | C11 | 179.3° | 179.9° |
| S | C7 | C12 | C13 | 0.2° | 0.1° |
| S | C7 | C8 | H11 | 0.0° | 0.3° |
| C7 | S | N4 | H18 | 93.6° | 118.4° |
| C9 | C10 | C11 | H3 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.4° | 0.3° |
| C9 | C10 | C11 | H4 | 179.6° | 179.7° |
| C10 | C9 | C8 | H11 | 178.9° | 179.9° |
| C7 | C12 | C11 | C10 | 0.3° | 0.0° |
| C7 | C12 | C11 | C13 | 179.5° | 180.0° |
| C7 | C12 | C13 | O4 | 63.1° | 6.6° |
| C7 | C12 | C13 | O5 | 117.7° | 173.5° |
| C7 | C12 | C11 | H4 | 179.7° | 180.0° |
| C12 | C7 | C8 | H11 | 179.6° | 179.8° |
| C10 | C11 | C12 | H4 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 179.8° | 180.0° |
| C11 | C10 | C9 | H12 | 178.9° | 180.0° |
| C11 | C12 | C13 | O4 | 117.3° | 173.4° |
| C11 | C12 | C13 | O5 | 61.8° | 6.5° |
| C12 | C11 | C10 | H3 | 179.6° | 180.0° |
| C12 | C13 | O4 | O5 | 179.2° | 179.9° |
| C12 | C13 | O5 | C14 | 179.6° | 174.9° |
| C13 | C12 | C11 | H4 | 0.2° | 0.0° |
| O4 | C13 | O5 | C14 | 0.4° | 5.2° |
| C13 | O5 | C14 | H5 | 180.0° | 54.9° |
| C13 | O5 | C14 | H6 | 60.0° | 65.1° |
| C13 | O5 | C14 | H7 | 60.0° | 175.0° |
| O5 | C14 | H5 | H6 | 120.0° | 120.0° |
| O5 | C14 | H5 | H7 | 120.0° | 120.0° |
| O5 | C14 | H6 | H7 | 120.0° | 119.9° |
| H1 | C1 | C | H13 | 61.0° | 175.0° |
| H1 | C1 | C | H14 | 179.0° | 65.0° |
| H1 | C1 | C | H15 | 59.0° | 55.0° |
| H2 | C1 | C | H13 | 60.9° | 65.0° |
| H2 | C1 | C | H14 | 59.1° | 55.0° |
| H2 | C1 | C | H15 | 179.1° | 175.0° |
| H3 | C10 | C11 | H4 | 0.4° | 0.1° |
| H3 | C10 | C9 | H12 | 1.1° | 0.3° |
| H5 | C14 | H6 | H7 | 120.0° | 120.0° |
| H8 | C4 | H9 | H10 | 120.0° | 120.0° |
| H8 | C4 | N1 | H16 | 58.7° | 120.0° |
| H9 | C4 | N1 | H16 | 61.3° | 120.1° |
| H10 | C4 | N1 | H16 | 178.7° | 0.0° |
| H11 | C8 | C9 | H12 | 1.1° | 0.5° |
| H13 | C | H14 | H15 | 120.0° | 119.9° |
