RYS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C2 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C5 | sing | 1.54Å | 1.52Å | |
| C2 | C3 | sing | 1.55Å | 1.53Å | |
| C5 | N1 | sing | 1.48Å | 1.46Å | |
| C3 | C4 | sing | 1.55Å | 1.52Å | |
| N4 | C16 | trip | 1.14Å | 1.14Å | |
| N1 | C4 | sing | 1.48Å | 1.47Å | |
| N1 | C6 | sing | 1.38Å | 1.37Å | |
| C16 | C7 | sing | 1.43Å | 1.44Å | |
| F2 | C15 | sing | 1.40Å | 1.33Å | |
| C6 | C7 | doub | 1.41Å | 1.44Å | Aromatic |
| C6 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| N2 | C10 | doub | 1.33Å | 1.34Å | Aromatic |
| C8 | C15 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | doub | 1.37Å | 1.39Å | Aromatic |
| C15 | F1 | sing | 1.40Å | 1.34Å | |
| C15 | F3 | sing | 1.40Å | 1.32Å | |
| C10 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | N3 | sing | 1.39Å | 1.36Å | |
| O2 | C12 | sing | 1.43Å | 1.43Å | |
| N3 | C11 | sing | 1.49Å | 1.47Å | |
| N3 | C14 | sing | 1.49Å | 1.47Å | |
| C11 | C12 | sing | 1.54Å | 1.52Å | |
| C12 | C13 | sing | 1.54Å | 1.55Å | |
| C14 | C13 | sing | 1.54Å | 1.52Å | |
| C13 | O1 | sing | 1.43Å | 1.43Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| O1 | H17 | sing | 0.97Å | 0.95Å | |
| O2 | H18 | sing | 0.97Å | 0.95Å | |
| O3 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C2 | C1 | 108.9° | 110.3° |
| O3 | C2 | C5 | 108.2° | 110.3° |
| O3 | C2 | C3 | 110.8° | 110.4° |
| C2 | O3 | H19 | 109.5° | 114.0° |
| C1 | C2 | C5 | 111.6° | 110.3° |
| C1 | C2 | C3 | 113.5° | 110.3° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.4° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C5 | C2 | C3 | 103.7° | 105.1° |
| C2 | C5 | N1 | 103.4° | 107.0° |
| C2 | C5 | H10 | 111.0° | 109.9° |
| C2 | C5 | H11 | 110.9° | 109.9° |
| C2 | C3 | C4 | 102.3° | 102.9° |
| C2 | C3 | H8 | 111.2° | 110.6° |
| C2 | C3 | H9 | 111.2° | 110.8° |
| C5 | N1 | C4 | 111.7° | 105.8° |
| C5 | N1 | C6 | 128.3° | 110.9° |
| N1 | C5 | H10 | 110.9° | 110.0° |
| N1 | C5 | H11 | 111.0° | 109.9° |
| C3 | C4 | N1 | 103.8° | 103.4° |
| C3 | C4 | H1 | 110.9° | 110.7° |
| C3 | C4 | H2 | 110.9° | 110.7° |
| C4 | C3 | H8 | 111.2° | 110.7° |
| C4 | C3 | H9 | 111.2° | 110.8° |
| N4 | C16 | C7 | 177.6° | 180.0° |
| C4 | N1 | C6 | 118.9° | 111.1° |
| N1 | C4 | H1 | 110.9° | 110.6° |
| N1 | C4 | H2 | 110.9° | 110.7° |
| N1 | C6 | C7 | 121.4° | 119.8° |
| N1 | C6 | N2 | 115.1° | 119.9° |
| C16 | C7 | C6 | 124.2° | 120.6° |
| C16 | C7 | C8 | 121.6° | 120.5° |
| F2 | C15 | C8 | 112.8° | 109.5° |
| F2 | C15 | F1 | 106.5° | 109.4° |
| F2 | C15 | F3 | 105.9° | 109.5° |
| C7 | C6 | N2 | 123.4° | 120.3° |
| C6 | C7 | C8 | 114.1° | 118.9° |
| C6 | N2 | C10 | 120.1° | 121.5° |
| C7 | C8 | C15 | 121.0° | 120.7° |
| C7 | C8 | C9 | 122.4° | 118.6° |
| N2 | C10 | C9 | 122.1° | 121.1° |
| N2 | C10 | N3 | 115.8° | 119.5° |
| C15 | C8 | C9 | 116.5° | 120.7° |
| C8 | C15 | F1 | 112.3° | 109.5° |
| C8 | C15 | F3 | 112.8° | 109.5° |
| C8 | C9 | C10 | 117.8° | 119.6° |
| C8 | C9 | H3 | 121.1° | 120.2° |
| F1 | C15 | F3 | 105.9° | 109.5° |
| C9 | C10 | N3 | 122.1° | 119.5° |
| C10 | C9 | H3 | 121.1° | 120.2° |
| C10 | N3 | C11 | 121.0° | 111.0° |
| C10 | N3 | C14 | 126.2° | 111.0° |
| O2 | C12 | C11 | 109.6° | 110.3° |
| O2 | C12 | C13 | 111.7° | 110.4° |
| O2 | C12 | H14 | 111.8° | 110.3° |
| C12 | O2 | H18 | 109.5° | 114.0° |
| C11 | N3 | C14 | 112.9° | 104.2° |
| N3 | C11 | C12 | 103.5° | 104.6° |
| N3 | C11 | H12 | 110.9° | 110.4° |
| N3 | C11 | H13 | 110.9° | 110.4° |
| N3 | C14 | C13 | 103.4° | 104.6° |
| N3 | C14 | H15 | 110.9° | 110.4° |
| N3 | C14 | H16 | 110.9° | 110.4° |
| C11 | C12 | C13 | 103.0° | 105.1° |
| C12 | C11 | H12 | 111.0° | 110.5° |
| C12 | C11 | H13 | 110.9° | 110.4° |
| C11 | C12 | H14 | 110.4° | 110.3° |
| C12 | C13 | C14 | 103.7° | 105.1° |
| C12 | C13 | O1 | 112.1° | 110.3° |
| C12 | C13 | H4 | 108.8° | 110.3° |
| C13 | C12 | H14 | 109.9° | 110.3° |
| C14 | C13 | O1 | 112.4° | 110.3° |
| C14 | C13 | H4 | 109.1° | 110.5° |
| C13 | C14 | H15 | 110.9° | 110.4° |
| C13 | C14 | H16 | 111.0° | 110.4° |
| O1 | C13 | H4 | 110.5° | 110.3° |
| C13 | O1 | H17 | 109.5° | 113.9° |
| H1 | C4 | H2 | 109.5° | 110.6° |
| H5 | C1 | H6 | 109.4° | 109.5° |
| H5 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H8 | C3 | H9 | 109.5° | 110.8° |
| H10 | C5 | H11 | 109.5° | 110.1° |
| H12 | C11 | H13 | 109.5° | 110.4° |
| H15 | C14 | H16 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C2 | C1 | C5 | 119.4° | 122.1° |
| O3 | C2 | C1 | C3 | 123.9° | 122.3° |
| O3 | C2 | C5 | C3 | 117.7° | 119.0° |
| O3 | C2 | C5 | N1 | 86.6° | 120.2° |
| O3 | C2 | C3 | C4 | 76.8° | 97.1° |
| O3 | C2 | C1 | H5 | 180.0° | 62.1° |
| O3 | C2 | C1 | H6 | 60.0° | 57.9° |
| O3 | C2 | C1 | H7 | 60.0° | 177.9° |
| O3 | C2 | C3 | H8 | 164.4° | 21.3° |
| O3 | C2 | C3 | H9 | 42.1° | 144.5° |
| O3 | C2 | C5 | H10 | 32.4° | 0.9° |
| O3 | C2 | C5 | H11 | 154.3° | 120.4° |
| C1 | C2 | C5 | C3 | 122.5° | 118.9° |
| C1 | C2 | C5 | N1 | 153.6° | 117.7° |
| C1 | C2 | C3 | C4 | 160.4° | 140.8° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C1 | C2 | C3 | H8 | 41.5° | 100.9° |
| C1 | C2 | C3 | H9 | 80.8° | 22.3° |
| C1 | C2 | C5 | H10 | 87.4° | 123.0° |
| C1 | C2 | C5 | H11 | 34.6° | 1.7° |
| C1 | C2 | O3 | H19 | 180.0° | 59.3° |
| C2 | C5 | N1 | H10 | 119.0° | 119.3° |
| C2 | C5 | N1 | H11 | 119.0° | 119.3° |
| C5 | C2 | C3 | C4 | 39.1° | 21.9° |
| C2 | C5 | N1 | C4 | 11.3° | 25.2° |
| C2 | C5 | N1 | C6 | 156.0° | 145.8° |
| C5 | C2 | C1 | H5 | 60.6° | 60.0° |
| C5 | C2 | C1 | H6 | 59.4° | 180.0° |
| C5 | C2 | C1 | H7 | 179.3° | 60.0° |
| C5 | C2 | C3 | H8 | 79.7° | 140.2° |
| C5 | C2 | C3 | H9 | 158.0° | 96.5° |
| C2 | C5 | H10 | H11 | 122.8° | 121.2° |
| C5 | C2 | O3 | H19 | 58.5° | 178.6° |
| C3 | C2 | C5 | N1 | 31.1° | 1.2° |
| C2 | C3 | C4 | H8 | 118.8° | 118.3° |
| C2 | C3 | C4 | H9 | 118.8° | 118.4° |
| C2 | C3 | C4 | N1 | 31.8° | 37.4° |
| C2 | C3 | C4 | H1 | 150.9° | 155.9° |
| C2 | C3 | C4 | H2 | 87.3° | 81.2° |
| C3 | C2 | C1 | H5 | 56.1° | 175.7° |
| C3 | C2 | C1 | H6 | 176.1° | 64.3° |
| C3 | C2 | C1 | H7 | 63.9° | 55.7° |
| C2 | C3 | H8 | H9 | 123.3° | 123.2° |
| C3 | C2 | C5 | H10 | 150.1° | 118.2° |
| C3 | C2 | C5 | H11 | 88.0° | 120.5° |
| C3 | C2 | O3 | H19 | 54.5° | 62.9° |
| C5 | N1 | C4 | C3 | 13.2° | 39.2° |
| C5 | N1 | C4 | C6 | 168.6° | 120.5° |
| C5 | N1 | C6 | C7 | 21.3° | 177.3° |
| C5 | N1 | C6 | N2 | 159.6° | 2.7° |
| C5 | N1 | C4 | H1 | 132.2° | 157.7° |
| C5 | N1 | C4 | H2 | 105.9° | 79.4° |
| N1 | C5 | H10 | H11 | 122.8° | 121.3° |
| C3 | C4 | N1 | H1 | 119.1° | 118.5° |
| C3 | C4 | N1 | H2 | 119.1° | 118.5° |
| C3 | C4 | N1 | C6 | 178.2° | 159.6° |
| C3 | C4 | H1 | H2 | 122.6° | 123.0° |
| C4 | C3 | H8 | H9 | 123.3° | 123.3° |
| N4 | C16 | C7 | C6 | 33.8° | 119.2° |
| N4 | C16 | C7 | C8 | 142.7° | 60.8° |
| C4 | N1 | C6 | C7 | 172.3° | 59.9° |
| C4 | N1 | C6 | N2 | 6.9° | 120.1° |
| N1 | C4 | H1 | H2 | 122.6° | 123.0° |
| N1 | C4 | C3 | H8 | 87.1° | 155.7° |
| N1 | C4 | C3 | H9 | 150.6° | 81.1° |
| C4 | N1 | C5 | H10 | 130.4° | 94.1° |
| C4 | N1 | C5 | H11 | 107.7° | 144.5° |
| N1 | C6 | C7 | C16 | 3.6° | 0.1° |
| N1 | C6 | C7 | N2 | 179.1° | 180.0° |
| N1 | C6 | C7 | C8 | 179.6° | 179.9° |
| N1 | C6 | N2 | C10 | 178.8° | 180.0° |
| C6 | N1 | C4 | H1 | 59.2° | 81.9° |
| C6 | N1 | C4 | H2 | 62.7° | 41.1° |
| C6 | N1 | C5 | H10 | 36.9° | 26.5° |
| C6 | N1 | C5 | H11 | 85.0° | 94.9° |
| C16 | C7 | C6 | C8 | 176.8° | 180.0° |
| C16 | C7 | C6 | N2 | 175.5° | 179.9° |
| C16 | C7 | C8 | C15 | 7.7° | 0.1° |
| C16 | C7 | C8 | C9 | 175.0° | 179.9° |
| F2 | C15 | C8 | C7 | 47.9° | 60.1° |
| F2 | C15 | C8 | F1 | 120.4° | 120.0° |
| F2 | C15 | C8 | F3 | 120.0° | 120.0° |
| F2 | C15 | C8 | C9 | 129.6° | 119.9° |
| F2 | C15 | F1 | F3 | 112.4° | 120.0° |
| C7 | C6 | N2 | C10 | 0.3° | 0.0° |
| C6 | C7 | C8 | C15 | 175.4° | 180.0° |
| C6 | C7 | C8 | C9 | 1.9° | 0.1° |
| N2 | C6 | C7 | C8 | 1.3° | 0.1° |
| C6 | N2 | C10 | C9 | 1.4° | 0.0° |
| C6 | N2 | C10 | N3 | 176.9° | 180.0° |
| C7 | C8 | C15 | C9 | 177.5° | 180.0° |
| C7 | C8 | C15 | F1 | 168.3° | 180.0° |
| C7 | C8 | C15 | F3 | 72.1° | 60.0° |
| C7 | C8 | C9 | C10 | 0.9° | 0.0° |
| C7 | C8 | C9 | H3 | 179.1° | 180.0° |
| N2 | C10 | C9 | C8 | 0.8° | 0.0° |
| N2 | C10 | C9 | N3 | 178.2° | 180.0° |
| N2 | C10 | N3 | C11 | 7.4° | 0.0° |
| N2 | C10 | N3 | C14 | 172.5° | 115.4° |
| N2 | C10 | C9 | H3 | 179.2° | 179.9° |
| C8 | C15 | F1 | F3 | 123.6° | 120.0° |
| C15 | C8 | C9 | C10 | 176.5° | 180.0° |
| C15 | C8 | C9 | H3 | 3.5° | 0.0° |
| C9 | C8 | C15 | F1 | 9.2° | 0.0° |
| C9 | C8 | C15 | F3 | 110.4° | 120.0° |
| C8 | C9 | C10 | H3 | 180.0° | 179.9° |
| C8 | C9 | C10 | N3 | 177.4° | 180.0° |
| C9 | C10 | N3 | C11 | 170.9° | 180.0° |
| C9 | C10 | N3 | C14 | 9.1° | 64.6° |
| C10 | N3 | C11 | C14 | 179.9° | 119.5° |
| C10 | N3 | C11 | C12 | 165.4° | 159.0° |
| C10 | N3 | C14 | C13 | 171.4° | 159.1° |
| N3 | C10 | C9 | H3 | 2.6° | 0.0° |
| C10 | N3 | C11 | H12 | 75.6° | 82.1° |
| C10 | N3 | C11 | H13 | 46.3° | 40.2° |
| C10 | N3 | C14 | H15 | 69.6° | 40.3° |
| C10 | N3 | C14 | H16 | 52.3° | 82.2° |
| O2 | C12 | C11 | N3 | 87.8° | 142.8° |
| O2 | C12 | C11 | C13 | 119.0° | 118.9° |
| O2 | C12 | C11 | H14 | 123.6° | 122.1° |
| O2 | C12 | C13 | H14 | 124.7° | 122.2° |
| O2 | C12 | C13 | C14 | 80.5° | 118.9° |
| O2 | C12 | C13 | O1 | 41.0° | 0.0° |
| O2 | C12 | C13 | H4 | 163.4° | 122.1° |
| O2 | C12 | C11 | H12 | 153.1° | 98.4° |
| O2 | C12 | C11 | H13 | 31.2° | 24.0° |
| N3 | C11 | C12 | H12 | 119.0° | 118.8° |
| N3 | C11 | C12 | H13 | 119.0° | 118.7° |
| N3 | C11 | C12 | C13 | 31.2° | 23.8° |
| C11 | N3 | C14 | C13 | 8.7° | 39.5° |
| N3 | C11 | H12 | H13 | 122.8° | 122.3° |
| N3 | C11 | C12 | H14 | 148.5° | 95.1° |
| C11 | N3 | C14 | H15 | 110.3° | 79.3° |
| C11 | N3 | C14 | H16 | 127.7° | 158.2° |
| C14 | N3 | C11 | C12 | 14.6° | 39.5° |
| N3 | C14 | C13 | C12 | 27.9° | 23.9° |
| N3 | C14 | C13 | H15 | 119.0° | 118.8° |
| N3 | C14 | C13 | H16 | 119.0° | 118.8° |
| N3 | C14 | C13 | O1 | 149.2° | 142.7° |
| N3 | C14 | C13 | H4 | 87.9° | 95.1° |
| C14 | N3 | C11 | H12 | 104.5° | 158.3° |
| C14 | N3 | C11 | H13 | 133.6° | 79.3° |
| N3 | C14 | H15 | H16 | 122.8° | 122.4° |
| C11 | C12 | C13 | H14 | 117.7° | 118.9° |
| C11 | C12 | C13 | C14 | 37.0° | 0.0° |
| C11 | C12 | C13 | O1 | 158.5° | 118.9° |
| C11 | C12 | C13 | H4 | 79.0° | 119.0° |
| C12 | C11 | H12 | H13 | 122.8° | 122.5° |
| C11 | C12 | O2 | H18 | 180.0° | 61.5° |
| C12 | C13 | C14 | O1 | 121.3° | 118.8° |
| C12 | C13 | C14 | H4 | 115.8° | 118.9° |
| C12 | C13 | O1 | H4 | 121.5° | 122.1° |
| C13 | C12 | C11 | H12 | 87.9° | 142.6° |
| C13 | C12 | C11 | H13 | 150.2° | 94.9° |
| C12 | C13 | C14 | H15 | 91.1° | 94.9° |
| C12 | C13 | C14 | H16 | 146.9° | 142.6° |
| C12 | C13 | O1 | H17 | 180.0° | 178.6° |
| C13 | C12 | O2 | H18 | 66.5° | 177.1° |
| C14 | C13 | O1 | H4 | 122.1° | 122.3° |
| C14 | C13 | C12 | H14 | 154.7° | 118.9° |
| C13 | C14 | H15 | H16 | 122.8° | 122.4° |
| C14 | C13 | O1 | H17 | 63.6° | 63.0° |
| O1 | C13 | C12 | H14 | 83.8° | 122.2° |
| O1 | C13 | C14 | H15 | 30.2° | 23.9° |
| O1 | C13 | C14 | H16 | 91.8° | 98.5° |
| H1 | C4 | C3 | H8 | 32.0° | 85.9° |
| H1 | C4 | C3 | H9 | 90.3° | 37.4° |
| H2 | C4 | C3 | H8 | 153.8° | 37.1° |
| H2 | C4 | C3 | H9 | 31.5° | 160.4° |
| H4 | C13 | C12 | H14 | 38.7° | 0.1° |
| H4 | C13 | C14 | H15 | 153.1° | 146.2° |
| H4 | C13 | C14 | H16 | 31.1° | 23.7° |
| H4 | C13 | O1 | H17 | 58.5° | 59.3° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
| H12 | C11 | C12 | H14 | 29.5° | 23.7° |
| H13 | C11 | C12 | H14 | 92.5° | 146.2° |
| H14 | C12 | O2 | H18 | 57.2° | 60.7° |
