SFH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2X | N3X | doub | 1.32Å | 1.32Å | Aromatic |
| C2X | N1X | sing | 1.32Å | 1.36Å | Aromatic |
| O2S | C2S | sing | 1.43Å | 1.46Å | |
| N3X | C4X | sing | 1.33Å | 1.39Å | Aromatic |
| N1X | C6X | doub | 1.33Å | 1.35Å | Aromatic |
| C2S | C1S | sing | 1.54Å | 1.33Å | |
| C2S | C3S | sing | 1.54Å | 1.63Å | |
| O3S | C3S | sing | 1.43Å | 1.42Å | |
| C4X | N9X | sing | 1.37Å | 1.36Å | Aromatic |
| C4X | C5X | doub | 1.40Å | 1.41Å | Aromatic |
| C1S | N9X | sing | 1.47Å | 1.47Å | |
| C1S | O4S | sing | 1.44Å | 1.63Å | |
| C6X | C5X | sing | 1.41Å | 1.42Å | Aromatic |
| C6X | N6X | sing | 1.38Å | 1.42Å | |
| C3S | C4S | sing | 1.54Å | 1.35Å | |
| N9X | C8X | sing | 1.36Å | 1.34Å | Aromatic |
| C5X | N7X | sing | 1.35Å | 1.38Å | Aromatic |
| C4S | O4S | sing | 1.44Å | 1.53Å | |
| C4S | C5S | sing | 1.53Å | 1.49Å | |
| C8X | N7X | doub | 1.30Å | 1.35Å | Aromatic |
| C5S | O5S | sing | 1.43Å | 1.38Å | |
| O5S | S1 | sing | 1.52Å | 1.66Å | |
| S1 | O2' | doub | 1.42Å | 1.64Å | |
| S1 | O1' | doub | 1.42Å | 1.67Å | |
| S1 | N7N | sing | 1.66Å | 1.67Å | |
| O7N | C7N | doub | 1.21Å | 1.22Å | |
| C7N | N7N | sing | 1.35Å | 1.46Å | |
| C7N | C3N | sing | 1.48Å | 1.57Å | |
| C2N | C3N | doub | 1.39Å | 1.41Å | Aromatic |
| C2N | N1N | sing | 1.32Å | 1.32Å | Aromatic |
| C3N | C4N | sing | 1.40Å | 1.41Å | Aromatic |
| N1N | C6N | doub | 1.32Å | 1.34Å | Aromatic |
| C4N | C5N | doub | 1.38Å | 1.38Å | Aromatic |
| C6N | C5N | sing | 1.38Å | 1.40Å | Aromatic |
| C1S | H1 | sing | 1.09Å | 1.10Å | |
| C2N | H2 | sing | 1.08Å | 1.08Å | |
| C2S | H3 | sing | 1.09Å | 1.10Å | |
| C2X | H4 | sing | 1.08Å | 1.08Å | |
| C3S | H5 | sing | 1.09Å | 1.10Å | |
| C4N | H6 | sing | 1.08Å | 1.08Å | |
| C4S | H7 | sing | 1.09Å | 1.10Å | |
| C5N | H8 | sing | 1.08Å | 1.08Å | |
| C5S | H9 | sing | 1.09Å | 1.10Å | |
| C5S | H10 | sing | 1.09Å | 1.10Å | |
| C6N | H11 | sing | 1.08Å | 1.08Å | |
| C8X | H12 | sing | 1.08Å | 1.08Å | |
| N6X | H13 | sing | 0.97Å | 1.00Å | |
| N6X | H14 | sing | 0.97Å | 1.00Å | |
| N7N | H15 | sing | 0.97Å | 1.00Å | |
| O2S | H16 | sing | 0.97Å | 0.95Å | |
| O3S | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3X | C2X | N1X | 121.4° | 122.5° |
| C2X | N3X | C4X | 120.3° | 120.6° |
| N3X | C2X | H4 | 119.3° | 118.8° |
| C2X | N1X | C6X | 121.4° | 121.2° |
| N1X | C2X | H4 | 119.3° | 118.7° |
| O2S | C2S | C1S | 102.3° | 110.5° |
| O2S | C2S | C3S | 111.0° | 110.5° |
| O2S | C2S | H3 | 112.9° | 110.5° |
| C2S | O2S | H16 | 109.5° | 114.0° |
| N3X | C4X | N9X | 132.1° | 134.9° |
| N3X | C4X | C5X | 120.5° | 119.1° |
| N1X | C6X | C5X | 120.0° | 118.5° |
| N1X | C6X | N6X | 120.3° | 120.8° |
| C1S | C2S | C3S | 104.4° | 104.1° |
| C2S | C1S | N9X | 112.9° | 110.4° |
| C2S | C1S | O4S | 105.9° | 104.8° |
| C2S | C1S | H1 | 109.5° | 110.5° |
| C1S | C2S | H3 | 115.2° | 110.6° |
| C2S | C3S | O3S | 107.4° | 110.5° |
| C2S | C3S | C4S | 105.0° | 104.1° |
| C3S | C2S | H3 | 110.4° | 110.5° |
| C2S | C3S | H5 | 109.3° | 110.5° |
| O3S | C3S | C4S | 109.1° | 110.5° |
| O3S | C3S | H5 | 112.2° | 110.5° |
| C3S | O3S | H17 | 109.5° | 114.1° |
| N9X | C4X | C5X | 107.4° | 106.0° |
| C4X | N9X | C1S | 126.1° | 126.3° |
| C4X | N9X | C8X | 108.2° | 107.4° |
| C4X | C5X | C6X | 116.5° | 118.2° |
| C4X | C5X | N7X | 106.7° | 107.2° |
| N9X | C1S | O4S | 114.7° | 110.4° |
| C1S | N9X | C8X | 125.7° | 126.3° |
| N9X | C1S | H1 | 107.7° | 110.3° |
| C1S | O4S | C4S | 104.0° | 105.3° |
| O4S | C1S | H1 | 105.9° | 110.4° |
| C5X | C6X | N6X | 119.7° | 120.8° |
| C6X | C5X | N7X | 136.9° | 134.7° |
| C6X | N6X | H13 | 109.5° | 120.0° |
| C6X | N6X | H14 | 109.5° | 120.0° |
| C3S | C4S | O4S | 103.8° | 104.8° |
| C3S | C4S | C5S | 108.0° | 110.4° |
| C4S | C3S | H5 | 113.4° | 110.6° |
| C3S | C4S | H7 | 113.2° | 110.4° |
| N9X | C8X | N7X | 110.1° | 110.0° |
| N9X | C8X | H12 | 124.9° | 125.0° |
| C5X | N7X | C8X | 107.6° | 109.4° |
| O4S | C4S | C5S | 110.1° | 110.4° |
| O4S | C4S | H7 | 110.5° | 110.4° |
| C4S | C5S | O5S | 105.7° | 109.5° |
| C5S | C4S | H7 | 111.0° | 110.4° |
| C4S | C5S | H9 | 110.4° | 109.5° |
| C4S | C5S | H10 | 110.4° | 109.5° |
| N7X | C8X | H12 | 124.9° | 125.1° |
| C5S | O5S | S1 | 111.0° | 114.0° |
| O5S | C5S | H9 | 110.4° | 109.5° |
| O5S | C5S | H10 | 110.4° | 109.5° |
| O5S | S1 | O2' | 112.5° | 106.5° |
| O5S | S1 | O1' | 114.8° | 106.4° |
| O5S | S1 | N7N | 100.3° | 107.2° |
| O2' | S1 | O1' | 107.7° | 123.2° |
| O2' | S1 | N7N | 114.8° | 106.4° |
| O1' | S1 | N7N | 106.6° | 106.3° |
| S1 | N7N | C7N | 123.8° | 120.0° |
| S1 | N7N | H15 | 118.1° | 120.0° |
| O7N | C7N | N7N | 122.5° | 120.0° |
| O7N | C7N | C3N | 118.1° | 120.1° |
| N7N | C7N | C3N | 118.5° | 120.0° |
| C7N | N7N | H15 | 118.1° | 120.0° |
| C7N | C3N | C2N | 121.1° | 120.6° |
| C7N | C3N | C4N | 121.0° | 120.5° |
| C3N | C2N | N1N | 121.6° | 120.6° |
| C2N | C3N | C4N | 117.6° | 118.9° |
| C3N | C2N | H2 | 119.2° | 119.7° |
| C2N | N1N | C6N | 121.2° | 121.9° |
| N1N | C2N | H2 | 119.2° | 119.7° |
| C3N | C4N | C5N | 120.2° | 118.3° |
| C3N | C4N | H6 | 119.9° | 120.9° |
| N1N | C6N | C5N | 121.3° | 121.1° |
| N1N | C6N | H11 | 119.3° | 119.5° |
| C4N | C5N | C6N | 118.1° | 119.3° |
| C5N | C4N | H6 | 119.9° | 120.8° |
| C4N | C5N | H8 | 121.0° | 120.4° |
| C6N | C5N | H8 | 121.0° | 120.4° |
| C5N | C6N | H11 | 119.3° | 119.4° |
| H9 | C5S | H10 | 109.4° | 109.4° |
| H13 | N6X | H14 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3X | C2X | N1X | H4 | 180.0° | 179.8° |
| N3X | C2X | N1X | C6X | 0.1° | 0.1° |
| C2X | N3X | C4X | N9X | 179.8° | 180.0° |
| C2X | N3X | C4X | C5X | 0.1° | 0.1° |
| N1X | C2X | N3X | C4X | 0.0° | 0.1° |
| C2X | N1X | C6X | C5X | 0.0° | 0.0° |
| C2X | N1X | C6X | N6X | 180.0° | 180.0° |
| O2S | C2S | C1S | C3S | 115.7° | 118.6° |
| O2S | C2S | C1S | H3 | 122.9° | 122.7° |
| O2S | C2S | C3S | H3 | 126.0° | 122.7° |
| O2S | C2S | C3S | O3S | 48.1° | 0.0° |
| O2S | C2S | C1S | N9X | 140.7° | 98.5° |
| O2S | C2S | C1S | O4S | 93.1° | 142.6° |
| O2S | C2S | C3S | C4S | 68.0° | 118.6° |
| O2S | C2S | C1S | H1 | 20.7° | 23.7° |
| O2S | C2S | C3S | H5 | 170.1° | 122.7° |
| N3X | C4X | N9X | C5X | 179.8° | 179.9° |
| N3X | C4X | N9X | C1S | 1.6° | 0.1° |
| N3X | C4X | C5X | C6X | 0.1° | 0.1° |
| N3X | C4X | N9X | C8X | 179.8° | 179.9° |
| N3X | C4X | C5X | N7X | 180.0° | 179.9° |
| C4X | N3X | C2X | H4 | 180.0° | 179.7° |
| N1X | C6X | C5X | C4X | 0.1° | 0.0° |
| N1X | C6X | C5X | N6X | 180.0° | 179.9° |
| N1X | C6X | C5X | N7X | 179.9° | 180.0° |
| C6X | N1X | C2X | H4 | 180.0° | 179.7° |
| N1X | C6X | N6X | H13 | 0.0° | 180.0° |
| N1X | C6X | N6X | H14 | 120.0° | 0.1° |
| C1S | C2S | C3S | H3 | 124.5° | 118.7° |
| C1S | C2S | C3S | O3S | 157.6° | 118.7° |
| C2S | C1S | N9X | C4X | 63.2° | 88.2° |
| C2S | C1S | N9X | O4S | 121.5° | 115.4° |
| C2S | C1S | N9X | H1 | 121.0° | 122.4° |
| C2S | C1S | O4S | H1 | 116.3° | 119.0° |
| C1S | C2S | C3S | C4S | 41.5° | 0.0° |
| C2S | C1S | N9X | C8X | 119.0° | 91.8° |
| C2S | C1S | O4S | C4S | 1.2° | 40.5° |
| C1S | C2S | C3S | H5 | 80.4° | 118.7° |
| C1S | C2S | O2S | H16 | 180.0° | 180.0° |
| C2S | C3S | O3S | C4S | 113.4° | 114.6° |
| C2S | C3S | O3S | H5 | 120.1° | 122.6° |
| C3S | C2S | C1S | N9X | 103.6° | 142.8° |
| C3S | C2S | C1S | O4S | 22.7° | 24.0° |
| C2S | C3S | C4S | H5 | 119.3° | 118.7° |
| C2S | C3S | C4S | O4S | 38.8° | 24.0° |
| C2S | C3S | C4S | C5S | 155.6° | 142.8° |
| C3S | C2S | C1S | H1 | 136.4° | 94.9° |
| C2S | C3S | C4S | H7 | 81.0° | 94.9° |
| C3S | C2S | O2S | H16 | 69.1° | 65.4° |
| C2S | C3S | O3S | H17 | 180.0° | 61.4° |
| O3S | C3S | C4S | H5 | 125.9° | 122.7° |
| O3S | C3S | C4S | O4S | 153.6° | 142.6° |
| O3S | C3S | C4S | C5S | 89.5° | 98.6° |
| O3S | C3S | C2S | H3 | 77.9° | 122.6° |
| O3S | C3S | C4S | H7 | 33.8° | 23.8° |
| C4X | N9X | C1S | C8X | 177.8° | 180.0° |
| C4X | N9X | C1S | O4S | 175.4° | 156.5° |
| N9X | C4X | C5X | C6X | 179.9° | 180.0° |
| N9X | C4X | C5X | N7X | 0.2° | 0.0° |
| C4X | N9X | C8X | N7X | 0.6° | 0.0° |
| C4X | N9X | C1S | H1 | 57.9° | 34.2° |
| C4X | N9X | C8X | H12 | 179.4° | 179.9° |
| C5X | C4X | N9X | C1S | 178.6° | 180.0° |
| C4X | C5X | C6X | N7X | 179.9° | 180.0° |
| C4X | C5X | C6X | N6X | 179.9° | 180.0° |
| C5X | C4X | N9X | C8X | 0.5° | 0.0° |
| C4X | C5X | N7X | C8X | 0.2° | 0.0° |
| N9X | C1S | O4S | H1 | 118.5° | 122.2° |
| N9X | C1S | O4S | C4S | 124.0° | 159.4° |
| C1S | N9X | C8X | N7X | 178.7° | 180.0° |
| N9X | C1S | C2S | H3 | 17.7° | 24.1° |
| C1S | N9X | C8X | H12 | 1.3° | 0.0° |
| C1S | O4S | C4S | C3S | 25.3° | 40.5° |
| O4S | C1S | N9X | C8X | 2.4° | 23.5° |
| C1S | O4S | C4S | C5S | 140.7° | 159.4° |
| O4S | C1S | C2S | H3 | 144.0° | 94.7° |
| C1S | O4S | C4S | H7 | 96.3° | 78.3° |
| C6X | C5X | N7X | C8X | 179.7° | 180.0° |
| C5X | C6X | N6X | H13 | 180.0° | 0.1° |
| C5X | C6X | N6X | H14 | 60.0° | 180.0° |
| N6X | C6X | C5X | N7X | 0.1° | 0.1° |
| C6X | N6X | H13 | H14 | 120.0° | 179.9° |
| C3S | C4S | O4S | C5S | 115.4° | 118.8° |
| C3S | C4S | O4S | H7 | 121.6° | 118.9° |
| C3S | C4S | C5S | H7 | 124.6° | 122.3° |
| C3S | C4S | C5S | O5S | 117.2° | 175.0° |
| C4S | C3S | C2S | H3 | 166.0° | 118.7° |
| C3S | C4S | C5S | H9 | 123.3° | 55.0° |
| C3S | C4S | C5S | H10 | 2.2° | 65.0° |
| C4S | C3S | O3S | H17 | 66.6° | 176.1° |
| N9X | C8X | N7X | C5X | 0.5° | 0.0° |
| N9X | C8X | N7X | H12 | 180.0° | 179.9° |
| C8X | N9X | C1S | H1 | 119.9° | 145.8° |
| C5X | N7X | C8X | H12 | 179.5° | 179.9° |
| O4S | C4S | C5S | H7 | 122.7° | 122.3° |
| O4S | C4S | C5S | O5S | 4.5° | 69.6° |
| C4S | O4S | C1S | H1 | 117.5° | 78.4° |
| O4S | C4S | C3S | H5 | 80.5° | 94.7° |
| O4S | C4S | C5S | H9 | 124.0° | 170.3° |
| O4S | C4S | C5S | H10 | 114.9° | 50.4° |
| C4S | C5S | O5S | H9 | 119.4° | 120.0° |
| C4S | C5S | O5S | H10 | 119.4° | 120.0° |
| C4S | C5S | O5S | S1 | 135.7° | 180.0° |
| C5S | C4S | C3S | H5 | 36.4° | 24.1° |
| C4S | C5S | H9 | H10 | 121.7° | 120.0° |
| C5S | O5S | S1 | O2' | 107.6° | 171.5° |
| C5S | O5S | S1 | O1' | 16.1° | 38.5° |
| C5S | O5S | S1 | N7N | 129.9° | 75.0° |
| O5S | C5S | C4S | H7 | 118.1° | 52.7° |
| O5S | C5S | H9 | H10 | 121.7° | 120.0° |
| O5S | S1 | O2' | O1' | 127.6° | 123.0° |
| O5S | S1 | O2' | N7N | 113.9° | 114.1° |
| O5S | S1 | O1' | N7N | 110.1° | 114.1° |
| O5S | S1 | N7N | C7N | 42.7° | 65.0° |
| S1 | O5S | C5S | H9 | 104.9° | 60.0° |
| S1 | O5S | C5S | H10 | 16.3° | 60.0° |
| O5S | S1 | N7N | H15 | 137.3° | 115.0° |
| O2' | S1 | O1' | N7N | 123.7° | 122.9° |
| O2' | S1 | N7N | C7N | 78.2° | 48.6° |
| O2' | S1 | N7N | H15 | 101.8° | 131.4° |
| O1' | S1 | N7N | C7N | 162.6° | 178.5° |
| O1' | S1 | N7N | H15 | 17.4° | 1.4° |
| S1 | N7N | C7N | O7N | 6.5° | 0.0° |
| S1 | N7N | C7N | H15 | 180.0° | 180.0° |
| S1 | N7N | C7N | C3N | 176.0° | 180.0° |
| O7N | C7N | N7N | C3N | 169.5° | 180.0° |
| O7N | C7N | C3N | C2N | 5.8° | 179.9° |
| O7N | C7N | C3N | C4N | 179.3° | 0.0° |
| O7N | C7N | N7N | H15 | 173.6° | 180.0° |
| N7N | C7N | C3N | C2N | 164.2° | 0.0° |
| N7N | C7N | C3N | C4N | 9.3° | 180.0° |
| C7N | C3N | C2N | C4N | 173.7° | 179.9° |
| C7N | C3N | C2N | N1N | 175.6° | 180.0° |
| C7N | C3N | C4N | C5N | 175.9° | 180.0° |
| C7N | C3N | C2N | H2 | 4.4° | 0.2° |
| C7N | C3N | C4N | H6 | 4.1° | 0.1° |
| C3N | C7N | N7N | H15 | 4.0° | 0.0° |
| C3N | C2N | N1N | H2 | 180.0° | 179.7° |
| C3N | C2N | N1N | C6N | 0.8° | 0.0° |
| C2N | C3N | C4N | C5N | 2.2° | 0.1° |
| C2N | C3N | C4N | H6 | 177.8° | 180.0° |
| N1N | C2N | C3N | C4N | 1.9° | 0.1° |
| C2N | N1N | C6N | C5N | 0.1° | 0.1° |
| C2N | N1N | C6N | H11 | 179.9° | 180.0° |
| C3N | C4N | C5N | H6 | 180.0° | 179.9° |
| C3N | C4N | C5N | C6N | 1.4° | 0.0° |
| C4N | C3N | C2N | H2 | 178.1° | 179.7° |
| C3N | C4N | C5N | H8 | 178.6° | 179.9° |
| N1N | C6N | C5N | C4N | 0.2° | 0.0° |
| N1N | C6N | C5N | H11 | 180.0° | 179.9° |
| C6N | N1N | C2N | H2 | 179.3° | 179.8° |
| N1N | C6N | C5N | H8 | 179.8° | 180.0° |
| C4N | C5N | C6N | H8 | 180.0° | 180.0° |
| C4N | C5N | C6N | H11 | 179.8° | 180.0° |
| C6N | C5N | C4N | H6 | 178.6° | 179.9° |
| H1 | C1S | C2S | H3 | 102.3° | 146.4° |
| H3 | C2S | C3S | H5 | 44.0° | 0.0° |
| H3 | C2S | O2S | H16 | 55.5° | 57.3° |
| H5 | C3S | C4S | H7 | 159.7° | 146.5° |
| H5 | C3S | O3S | H17 | 59.9° | 61.2° |
| H6 | C4N | C5N | H8 | 1.4° | 0.1° |
| H7 | C4S | C5S | H9 | 1.3° | 67.4° |
| H7 | C4S | C5S | H10 | 122.4° | 172.7° |
| H8 | C5N | C6N | H11 | 0.2° | 0.1° |
