RYA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C11 | sing | 1.35Å | 1.35Å | |
| N4 | C6 | doub | 1.33Å | 1.33Å | Aromatic |
| N4 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| N5 | C5 | sing | 1.39Å | 1.35Å | |
| N5 | C9 | sing | 1.40Å | 1.41Å | |
| C6 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C9 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | N2 | sing | 1.46Å | 1.47Å | |
| C4 | N2 | sing | 1.40Å | 1.42Å | |
| C4 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | O2 | sing | 1.36Å | 1.35Å | |
| C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| N3 | C3 | sing | 1.33Å | 1.34Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| N2 | C1 | sing | 1.35Å | 1.37Å | |
| C3 | N1 | sing | 1.38Å | 1.38Å | |
| C13 | F1 | sing | 1.35Å | 1.35Å | |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| C2 | C17 | sing | 1.53Å | 1.52Å | |
| C8 | C15 | sing | 1.47Å | 1.47Å | |
| C15 | C16 | trip | 1.17Å | 1.18Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| N5 | H10 | sing | 0.97Å | 1.00Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å | |
| C16 | H12 | sing | 1.05Å | 1.06Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C11 | C10 | 119.3° | 120.0° |
| F2 | C11 | C12 | 118.9° | 120.0° |
| C6 | N4 | C5 | 117.7° | 121.0° |
| N4 | C6 | C4 | 121.6° | 118.8° |
| N4 | C6 | H2 | 119.2° | 120.6° |
| N4 | C5 | N5 | 116.1° | 119.0° |
| N4 | C5 | N3 | 125.4° | 122.0° |
| C11 | C10 | C9 | 119.0° | 120.0° |
| C10 | C11 | C12 | 121.8° | 120.0° |
| C11 | C10 | H8 | 120.5° | 120.0° |
| C10 | C9 | N5 | 118.5° | 120.0° |
| C10 | C9 | C14 | 120.4° | 120.0° |
| C9 | C10 | H8 | 120.5° | 120.0° |
| C5 | N5 | C9 | 131.0° | 120.0° |
| N5 | C5 | N3 | 118.5° | 119.0° |
| C5 | N5 | H10 | 114.5° | 120.0° |
| N5 | C9 | C14 | 121.1° | 120.0° |
| C9 | N5 | H10 | 114.5° | 119.9° |
| C6 | C4 | N2 | 123.1° | 121.3° |
| C6 | C4 | C3 | 117.1° | 119.0° |
| C4 | C6 | H2 | 119.2° | 120.6° |
| C11 | C12 | O2 | 121.1° | 120.0° |
| C11 | C12 | C13 | 118.0° | 120.0° |
| C5 | N3 | C3 | 117.0° | 120.4° |
| C9 | C14 | C13 | 118.8° | 120.0° |
| C9 | C14 | H1 | 120.6° | 120.0° |
| C7 | N2 | C4 | 119.4° | 120.9° |
| C7 | N2 | C1 | 118.0° | 120.8° |
| N2 | C7 | H3 | 109.5° | 109.5° |
| N2 | C7 | H4 | 109.4° | 109.5° |
| N2 | C7 | H5 | 109.5° | 109.5° |
| N2 | C4 | C3 | 119.8° | 119.7° |
| C4 | N2 | C1 | 122.6° | 118.3° |
| C4 | C3 | N3 | 121.3° | 118.8° |
| C4 | C3 | N1 | 119.7° | 120.3° |
| O2 | C12 | C13 | 121.0° | 120.0° |
| C12 | O2 | H11 | 109.5° | 114.0° |
| C12 | C13 | C14 | 122.0° | 120.0° |
| C12 | C13 | F1 | 118.7° | 120.0° |
| N3 | C3 | N1 | 119.1° | 120.9° |
| C14 | C13 | F1 | 119.4° | 120.0° |
| C13 | C14 | H1 | 120.6° | 120.0° |
| N2 | C1 | O1 | 121.6° | 120.3° |
| N2 | C1 | C2 | 117.7° | 119.4° |
| C3 | N1 | C2 | 120.0° | 112.1° |
| C3 | N1 | C8 | 121.5° | 111.0° |
| O1 | C1 | C2 | 120.8° | 120.3° |
| C1 | C2 | N1 | 113.3° | 110.2° |
| C1 | C2 | C17 | 110.8° | 109.3° |
| C1 | C2 | H9 | 107.3° | 109.3° |
| C2 | N1 | C8 | 118.5° | 111.0° |
| N1 | C2 | C17 | 110.0° | 109.3° |
| N1 | C2 | H9 | 107.9° | 109.3° |
| N1 | C8 | C15 | 113.1° | 109.5° |
| N1 | C8 | H6 | 108.6° | 109.5° |
| N1 | C8 | H7 | 108.6° | 109.5° |
| C17 | C2 | H9 | 107.3° | 109.3° |
| C2 | C17 | H13 | 109.5° | 109.4° |
| C2 | C17 | H14 | 109.5° | 109.4° |
| C2 | C17 | H15 | 109.5° | 109.5° |
| C8 | C15 | C16 | 178.5° | 180.0° |
| C15 | C8 | H6 | 108.5° | 109.4° |
| C15 | C8 | H7 | 108.5° | 109.4° |
| C15 | C16 | H12 | 180.0° | 179.9° |
| H3 | C7 | H4 | 109.4° | 109.5° |
| H3 | C7 | H5 | 109.4° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.4° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.4° | 109.5° |
| H13 | C17 | H15 | 109.5° | 109.5° |
| H14 | C17 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C11 | C10 | C12 | 179.9° | 179.4° |
| F2 | C11 | C10 | C9 | 179.9° | 179.7° |
| F2 | C11 | C12 | O2 | 0.0° | 0.6° |
| F2 | C11 | C12 | C13 | 180.0° | 180.0° |
| F2 | C11 | C10 | H8 | 0.1° | 0.3° |
| C6 | N4 | C5 | N5 | 179.9° | 180.0° |
| N4 | C6 | C4 | H2 | 180.0° | 179.9° |
| C6 | N4 | C5 | N3 | 0.2° | 0.3° |
| N4 | C6 | C4 | N2 | 179.9° | 179.9° |
| N4 | C6 | C4 | C3 | 0.0° | 0.1° |
| N4 | C5 | N5 | N3 | 179.7° | 179.7° |
| N4 | C5 | N5 | C9 | 170.2° | 5.5° |
| C5 | N4 | C6 | C4 | 0.1° | 0.1° |
| N4 | C5 | N3 | C3 | 0.1° | 0.3° |
| C5 | N4 | C6 | H2 | 179.9° | 180.0° |
| N4 | C5 | N5 | H10 | 9.8° | 174.5° |
| C11 | C10 | C9 | H8 | 180.0° | 179.9° |
| C11 | C10 | C9 | N5 | 179.7° | 180.0° |
| C11 | C10 | C9 | C14 | 0.1° | 0.1° |
| C10 | C11 | C12 | O2 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.6° |
| C10 | C9 | N5 | C5 | 163.4° | 147.0° |
| C10 | C9 | N5 | C14 | 179.6° | 179.9° |
| C9 | C10 | C11 | C12 | 0.0° | 0.3° |
| C10 | C9 | C14 | C13 | 0.2° | 0.1° |
| C10 | C9 | C14 | H1 | 179.8° | 179.7° |
| C10 | C9 | N5 | H10 | 16.6° | 33.0° |
| C5 | N5 | C9 | H10 | 180.0° | 180.0° |
| C5 | N5 | C9 | C14 | 17.0° | 32.9° |
| N5 | C5 | N3 | C3 | 179.8° | 180.0° |
| C9 | N5 | C5 | N3 | 10.1° | 174.8° |
| N5 | C9 | C14 | C13 | 179.8° | 180.0° |
| N5 | C9 | C14 | H1 | 0.2° | 0.4° |
| N5 | C9 | C10 | H8 | 0.3° | 0.1° |
| C6 | C4 | N2 | C7 | 7.1° | 17.9° |
| C6 | C4 | N2 | C3 | 179.9° | 179.8° |
| C6 | C4 | C3 | N3 | 0.1° | 0.0° |
| C6 | C4 | N2 | C1 | 173.0° | 162.1° |
| C6 | C4 | C3 | N1 | 179.8° | 179.9° |
| C11 | C12 | O2 | C13 | 180.0° | 179.4° |
| C11 | C12 | C13 | C14 | 0.0° | 0.6° |
| C11 | C12 | C13 | F1 | 180.0° | 179.4° |
| C12 | C11 | C10 | H8 | 180.0° | 179.8° |
| C11 | C12 | O2 | H11 | 180.0° | 90.0° |
| C5 | N3 | C3 | C4 | 0.0° | 0.2° |
| C5 | N3 | C3 | N1 | 179.7° | 179.8° |
| N3 | C5 | N5 | H10 | 169.9° | 5.2° |
| C9 | C14 | C13 | C12 | 0.1° | 0.3° |
| C9 | C14 | C13 | H1 | 180.0° | 179.7° |
| C9 | C14 | C13 | F1 | 179.9° | 179.6° |
| C14 | C9 | C10 | H8 | 179.9° | 180.0° |
| C14 | C9 | N5 | H10 | 163.0° | 147.1° |
| C7 | N2 | C4 | C1 | 179.9° | 180.0° |
| C7 | N2 | C4 | C3 | 173.0° | 162.3° |
| C7 | N2 | C1 | O1 | 5.7° | 1.3° |
| C7 | N2 | C1 | C2 | 173.8° | 178.7° |
| N2 | C7 | H3 | H4 | 120.0° | 120.1° |
| N2 | C7 | H3 | H5 | 120.0° | 120.0° |
| N2 | C7 | H4 | H5 | 120.0° | 120.0° |
| N2 | C4 | C3 | N3 | 179.8° | 179.8° |
| N2 | C4 | C3 | N1 | 0.1° | 0.3° |
| C4 | N2 | C1 | O1 | 174.1° | 178.7° |
| C4 | N2 | C1 | C2 | 6.4° | 1.3° |
| N2 | C4 | C6 | H2 | 0.1° | 0.1° |
| C4 | N2 | C7 | H3 | 180.0° | 90.0° |
| C4 | N2 | C7 | H4 | 60.0° | 150.0° |
| C4 | N2 | C7 | H5 | 60.0° | 30.0° |
| C4 | C3 | N3 | N1 | 179.7° | 179.9° |
| C3 | C4 | N2 | C1 | 6.8° | 17.7° |
| C4 | C3 | N1 | C2 | 20.1° | 35.4° |
| C4 | C3 | N1 | C8 | 159.9° | 160.1° |
| C3 | C4 | C6 | H2 | 180.0° | 179.9° |
| O2 | C12 | C13 | C14 | 180.0° | 180.0° |
| O2 | C12 | C13 | F1 | 0.1° | 0.0° |
| C12 | C13 | C14 | F1 | 180.0° | 179.9° |
| C12 | C13 | C14 | H1 | 179.9° | 180.0° |
| C13 | C12 | O2 | H11 | 0.0° | 89.4° |
| N3 | C3 | N1 | C2 | 159.7° | 144.7° |
| N3 | C3 | N1 | C8 | 20.4° | 19.9° |
| N2 | C1 | O1 | C2 | 179.5° | 180.0° |
| N2 | C1 | C2 | N1 | 24.3° | 35.1° |
| N2 | C1 | C2 | C17 | 99.8° | 155.3° |
| C1 | N2 | C7 | H3 | 0.1° | 90.0° |
| C1 | N2 | C7 | H4 | 119.9° | 30.0° |
| C1 | N2 | C7 | H5 | 120.1° | 150.0° |
| N2 | C1 | C2 | H9 | 143.3° | 85.2° |
| C3 | N1 | C2 | C1 | 31.6° | 50.5° |
| C3 | N1 | C2 | C8 | 179.9° | 124.8° |
| C3 | N1 | C2 | C17 | 93.0° | 170.7° |
| C3 | N1 | C8 | C15 | 104.8° | 61.0° |
| C3 | N1 | C8 | H6 | 15.7° | 179.1° |
| C3 | N1 | C8 | H7 | 134.7° | 59.0° |
| C3 | N1 | C2 | H9 | 150.3° | 69.7° |
| F1 | C13 | C14 | H1 | 0.1° | 0.0° |
| O1 | C1 | C2 | N1 | 156.2° | 144.9° |
| O1 | C1 | C2 | C17 | 79.7° | 24.7° |
| O1 | C1 | C2 | H9 | 37.2° | 94.9° |
| C1 | C2 | N1 | C17 | 124.6° | 120.2° |
| C1 | C2 | N1 | H9 | 118.7° | 120.2° |
| C1 | C2 | N1 | C8 | 148.4° | 175.3° |
| C1 | C2 | C17 | H9 | 116.9° | 119.6° |
| C1 | C2 | C17 | H13 | 180.0° | 179.2° |
| C1 | C2 | C17 | H14 | 60.0° | 59.2° |
| C1 | C2 | C17 | H15 | 60.0° | 60.8° |
| N1 | C2 | C17 | H9 | 117.1° | 119.6° |
| C2 | N1 | C8 | C15 | 75.2° | 64.4° |
| C2 | N1 | C8 | H6 | 164.2° | 55.6° |
| C2 | N1 | C8 | H7 | 45.3° | 175.7° |
| N1 | C2 | C17 | H13 | 54.0° | 60.0° |
| N1 | C2 | C17 | H14 | 174.0° | 180.0° |
| N1 | C2 | C17 | H15 | 66.0° | 60.0° |
| C8 | N1 | C2 | C17 | 87.0° | 64.5° |
| N1 | C8 | C15 | H6 | 120.6° | 120.0° |
| N1 | C8 | C15 | H7 | 120.5° | 120.0° |
| N1 | C8 | C15 | C16 | 168.8° | 86.6° |
| N1 | C8 | H6 | H7 | 118.4° | 120.1° |
| C8 | N1 | C2 | H9 | 29.7° | 55.1° |
| C2 | C17 | H13 | H14 | 120.0° | 120.0° |
| C2 | C17 | H13 | H15 | 120.0° | 120.0° |
| C2 | C17 | H14 | H15 | 120.0° | 120.0° |
| C15 | C8 | H6 | H7 | 118.3° | 120.0° |
| C8 | C15 | C16 | H12 | 102.4° | 167.1° |
| C16 | C15 | C8 | H6 | 48.3° | 33.4° |
| C16 | C15 | C8 | H7 | 70.6° | 153.4° |
| H3 | C7 | H4 | H5 | 120.0° | 119.9° |
| H9 | C2 | C17 | H13 | 63.1° | 59.6° |
| H9 | C2 | C17 | H14 | 56.9° | 60.4° |
| H9 | C2 | C17 | H15 | 176.9° | 179.6° |
| H13 | C17 | H14 | H15 | 120.0° | 120.0° |
