SYI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N21 | N20 | sing | 1.28Å | 1.35Å | Aromatic |
| N21 | N22 | doub | 1.29Å | 1.36Å | Aromatic |
| N20 | C19 | doub | 1.31Å | 1.35Å | Aromatic |
| F26 | C25 | sing | 1.40Å | 1.37Å | |
| O08 | C7 | doub | 1.22Å | 1.19Å | |
| N22 | N23 | sing | 1.41Å | 1.36Å | Aromatic |
| C19 | N23 | sing | 1.35Å | 1.35Å | Aromatic |
| C19 | N9 | sing | 1.39Å | 1.45Å | |
| F28 | C25 | sing | 1.40Å | 1.37Å | |
| N23 | C24 | sing | 1.47Å | 1.46Å | |
| C7 | N9 | sing | 1.35Å | 1.45Å | |
| C7 | C1 | sing | 1.48Å | 1.54Å | |
| C25 | F27 | sing | 1.40Å | 1.38Å | |
| C25 | C6 | sing | 1.51Å | 1.52Å | |
| C17 | C16 | sing | 1.53Å | 1.54Å | |
| C16 | N14 | sing | 1.47Å | 1.46Å | |
| C1 | C6 | doub | 1.40Å | 1.52Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.49Å | Aromatic |
| C6 | N5 | sing | 1.32Å | 1.47Å | Aromatic |
| C2 | C3 | doub | 1.37Å | 1.50Å | Aromatic |
| N5 | C4 | doub | 1.33Å | 1.48Å | Aromatic |
| C18 | C15 | sing | 1.53Å | 1.53Å | |
| N14 | C15 | sing | 1.47Å | 1.45Å | |
| N14 | C12 | sing | 1.35Å | 1.47Å | |
| C4 | C3 | sing | 1.39Å | 1.53Å | Aromatic |
| C4 | N10 | sing | 1.39Å | 1.46Å | |
| C12 | N10 | sing | 1.35Å | 1.44Å | |
| C12 | O13 | doub | 1.22Å | 1.19Å | |
| N10 | C11 | sing | 1.47Å | 1.45Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| N9 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N20 | N21 | N22 | 108.2° | 110.3° |
| N21 | N20 | C19 | 107.5° | 110.5° |
| N21 | N22 | N23 | 107.9° | 106.8° |
| N20 | C19 | N23 | 109.0° | 107.2° |
| N20 | C19 | N9 | 127.3° | 126.4° |
| F26 | C25 | F28 | 111.2° | 109.5° |
| F26 | C25 | F27 | 109.4° | 109.5° |
| F26 | C25 | C6 | 103.2° | 109.4° |
| O08 | C7 | N9 | 120.4° | 120.0° |
| O08 | C7 | C1 | 123.0° | 120.0° |
| N22 | N23 | C19 | 107.4° | 105.2° |
| N22 | N23 | C24 | 127.5° | 127.4° |
| N23 | C19 | N9 | 123.7° | 126.4° |
| C19 | N23 | C24 | 125.0° | 127.4° |
| C19 | N9 | C7 | 120.2° | 120.0° |
| C19 | N9 | H19 | 119.9° | 120.0° |
| F28 | C25 | F27 | 110.4° | 109.5° |
| F28 | C25 | C6 | 112.0° | 109.5° |
| N23 | C24 | H6 | 109.5° | 109.4° |
| N23 | C24 | H7 | 109.5° | 109.5° |
| N23 | C24 | H8 | 109.4° | 109.5° |
| N9 | C7 | C1 | 116.6° | 120.0° |
| C7 | N9 | H19 | 119.9° | 120.0° |
| C7 | C1 | C6 | 121.0° | 120.5° |
| C7 | C1 | C2 | 118.7° | 120.5° |
| F27 | C25 | C6 | 110.3° | 109.5° |
| C25 | C6 | C1 | 122.1° | 119.7° |
| C25 | C6 | N5 | 118.0° | 119.7° |
| C17 | C16 | N14 | 109.7° | 109.5° |
| C16 | C17 | H3 | 109.5° | 109.5° |
| C16 | C17 | H4 | 109.5° | 109.4° |
| C16 | C17 | H5 | 109.5° | 109.5° |
| C17 | C16 | H14 | 109.4° | 109.5° |
| C17 | C16 | H15 | 109.4° | 109.5° |
| C16 | N14 | C15 | 116.3° | 120.0° |
| C16 | N14 | C12 | 127.2° | 120.0° |
| N14 | C16 | H14 | 109.4° | 109.5° |
| N14 | C16 | H15 | 109.4° | 109.4° |
| C6 | C1 | C2 | 120.2° | 119.0° |
| C1 | C6 | N5 | 119.9° | 120.5° |
| C1 | C2 | C3 | 119.8° | 118.4° |
| C1 | C2 | H9 | 120.1° | 120.8° |
| C6 | N5 | C4 | 120.9° | 121.6° |
| C2 | C3 | C4 | 119.2° | 119.4° |
| C3 | C2 | H9 | 120.1° | 120.8° |
| C2 | C3 | H10 | 120.4° | 120.3° |
| N5 | C4 | C3 | 120.0° | 120.9° |
| N5 | C4 | N10 | 120.4° | 119.5° |
| C18 | C15 | N14 | 109.4° | 109.5° |
| C18 | C15 | H1 | 109.5° | 109.5° |
| C18 | C15 | H2 | 109.5° | 109.5° |
| C15 | C18 | H16 | 109.5° | 109.4° |
| C15 | C18 | H17 | 109.5° | 109.5° |
| C15 | C18 | H18 | 109.4° | 109.5° |
| C15 | N14 | C12 | 116.5° | 120.0° |
| N14 | C15 | H1 | 109.5° | 109.5° |
| N14 | C15 | H2 | 109.5° | 109.5° |
| N14 | C12 | N10 | 131.0° | 120.1° |
| N14 | C12 | O13 | 115.2° | 120.0° |
| C3 | C4 | N10 | 119.5° | 119.6° |
| C4 | C3 | H10 | 120.4° | 120.3° |
| C4 | N10 | C12 | 127.7° | 120.0° |
| C4 | N10 | C11 | 115.6° | 120.0° |
| N10 | C12 | O13 | 113.7° | 120.0° |
| C12 | N10 | C11 | 116.7° | 119.9° |
| N10 | C11 | H11 | 109.5° | 109.5° |
| N10 | C11 | H12 | 109.5° | 109.5° |
| N10 | C11 | H13 | 109.4° | 109.4° |
| H1 | C15 | H2 | 109.4° | 109.5° |
| H3 | C17 | H4 | 109.5° | 109.4° |
| H3 | C17 | H5 | 109.5° | 109.5° |
| H4 | C17 | H5 | 109.5° | 109.4° |
| H6 | C24 | H7 | 109.5° | 109.5° |
| H6 | C24 | H8 | 109.5° | 109.5° |
| H7 | C24 | H8 | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.5° | 109.5° |
| H11 | C11 | H13 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.4° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H16 | C18 | H17 | 109.4° | 109.5° |
| H16 | C18 | H18 | 109.5° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N20 | N21 | N22 | N23 | 0.5° | 0.0° |
| N21 | N20 | C19 | N23 | 0.4° | 0.0° |
| N21 | N20 | C19 | N9 | 179.7° | 179.8° |
| N22 | N21 | N20 | C19 | 0.5° | 0.0° |
| N21 | N22 | N23 | C19 | 0.2° | 0.0° |
| N21 | N22 | N23 | C24 | 179.3° | 179.7° |
| N20 | C19 | N23 | N22 | 0.1° | 0.0° |
| N20 | C19 | N23 | N9 | 179.4° | 179.8° |
| N20 | C19 | N23 | C24 | 179.6° | 179.7° |
| N20 | C19 | N9 | C7 | 0.7° | 0.3° |
| N20 | C19 | N9 | H19 | 179.3° | 179.6° |
| F26 | C25 | F28 | F27 | 121.6° | 120.0° |
| F26 | C25 | F28 | C6 | 115.0° | 119.9° |
| F26 | C25 | F27 | C6 | 112.9° | 120.0° |
| F26 | C25 | C6 | C1 | 75.2° | 59.4° |
| F26 | C25 | C6 | N5 | 102.2° | 120.6° |
| O08 | C7 | N9 | C19 | 0.4° | 0.0° |
| O08 | C7 | N9 | C1 | 179.4° | 180.0° |
| O08 | C7 | C1 | C6 | 100.1° | 4.7° |
| O08 | C7 | C1 | C2 | 82.3° | 175.5° |
| O08 | C7 | N9 | H19 | 179.5° | 180.0° |
| N22 | N23 | C19 | C24 | 179.5° | 179.7° |
| N22 | N23 | C19 | N9 | 179.5° | 179.8° |
| N22 | N23 | C24 | H6 | 0.0° | 90.3° |
| N22 | N23 | C24 | H7 | 120.0° | 29.6° |
| N22 | N23 | C24 | H8 | 120.0° | 149.7° |
| N23 | C19 | N9 | C7 | 179.9° | 180.0° |
| C19 | N23 | C24 | H6 | 179.4° | 90.1° |
| C19 | N23 | C24 | H7 | 60.6° | 150.0° |
| C19 | N23 | C24 | H8 | 59.4° | 29.9° |
| N23 | C19 | N9 | H19 | 0.1° | 0.1° |
| N9 | C19 | N23 | C24 | 1.0° | 0.1° |
| C19 | N9 | C7 | H19 | 180.0° | 179.9° |
| C19 | N9 | C7 | C1 | 179.0° | 180.0° |
| F28 | C25 | F27 | C6 | 124.4° | 120.0° |
| F28 | C25 | C6 | C1 | 44.6° | 179.3° |
| F28 | C25 | C6 | N5 | 138.1° | 0.7° |
| N23 | C24 | H6 | H7 | 120.0° | 120.0° |
| N23 | C24 | H6 | H8 | 120.0° | 120.0° |
| N23 | C24 | H7 | H8 | 120.0° | 120.0° |
| N9 | C7 | C1 | C6 | 80.5° | 175.3° |
| N9 | C7 | C1 | C2 | 97.1° | 4.6° |
| C7 | C1 | C6 | C25 | 3.3° | 0.3° |
| C7 | C1 | C6 | C2 | 177.5° | 179.8° |
| C7 | C1 | C6 | N5 | 179.4° | 179.8° |
| C7 | C1 | C2 | C3 | 179.4° | 179.7° |
| C7 | C1 | C2 | H9 | 0.6° | 0.2° |
| C1 | C7 | N9 | H19 | 1.0° | 0.0° |
| F27 | C25 | C6 | C1 | 168.0° | 60.6° |
| F27 | C25 | C6 | N5 | 14.6° | 119.3° |
| C25 | C6 | C1 | N5 | 177.3° | 180.0° |
| C25 | C6 | C1 | C2 | 179.1° | 179.9° |
| C25 | C6 | N5 | C4 | 177.4° | 180.0° |
| C17 | C16 | N14 | H14 | 120.0° | 120.1° |
| C17 | C16 | N14 | H15 | 120.0° | 119.9° |
| C17 | C16 | N14 | C15 | 41.5° | 94.5° |
| C17 | C16 | N14 | C12 | 138.6° | 85.4° |
| C16 | C17 | H3 | H4 | 120.0° | 119.9° |
| C16 | C17 | H3 | H5 | 120.0° | 120.1° |
| C16 | C17 | H4 | H5 | 120.0° | 120.0° |
| C17 | C16 | H14 | H15 | 119.9° | 120.0° |
| C16 | N14 | C15 | C18 | 91.9° | 77.4° |
| C16 | N14 | C15 | C12 | 179.9° | 179.9° |
| C16 | N14 | C12 | N10 | 0.4° | 170.8° |
| C16 | N14 | C12 | O13 | 179.7° | 9.2° |
| C16 | N14 | C15 | H1 | 148.1° | 42.6° |
| C16 | N14 | C15 | H2 | 28.1° | 162.6° |
| N14 | C16 | C17 | H3 | 180.0° | 65.0° |
| N14 | C16 | C17 | H4 | 60.0° | 175.0° |
| N14 | C16 | C17 | H5 | 60.0° | 55.1° |
| N14 | C16 | H14 | H15 | 119.9° | 120.0° |
| C6 | C1 | C2 | C3 | 1.8° | 0.1° |
| C1 | C6 | N5 | C4 | 0.0° | 0.0° |
| C6 | C1 | C2 | H9 | 178.2° | 180.0° |
| C2 | C1 | C6 | N5 | 1.8° | 0.1° |
| C1 | C2 | C3 | H9 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C1 | C2 | C3 | H10 | 179.9° | 180.0° |
| C6 | N5 | C4 | C3 | 1.8° | 0.0° |
| C6 | N5 | C4 | N10 | 178.9° | 180.0° |
| C2 | C3 | C4 | N5 | 1.8° | 0.0° |
| C2 | C3 | C4 | H10 | 180.0° | 179.9° |
| C2 | C3 | C4 | N10 | 179.0° | 180.0° |
| N5 | C4 | C3 | N10 | 177.1° | 180.0° |
| N5 | C4 | N10 | C12 | 46.7° | 163.8° |
| N5 | C4 | N10 | C11 | 132.5° | 16.2° |
| N5 | C4 | C3 | H10 | 178.1° | 179.9° |
| C18 | C15 | N14 | H1 | 120.0° | 120.0° |
| C18 | C15 | N14 | H2 | 120.0° | 120.0° |
| C18 | C15 | N14 | C12 | 88.1° | 102.7° |
| C18 | C15 | H1 | H2 | 120.0° | 120.0° |
| C15 | C18 | H16 | H17 | 120.0° | 120.0° |
| C15 | C18 | H16 | H18 | 120.0° | 120.0° |
| C15 | C18 | H17 | H18 | 120.0° | 120.0° |
| C15 | N14 | C12 | N10 | 179.5° | 9.2° |
| C15 | N14 | C12 | O13 | 0.2° | 170.8° |
| N14 | C15 | H1 | H2 | 120.0° | 120.0° |
| C15 | N14 | C16 | H14 | 161.5° | 25.5° |
| C15 | N14 | C16 | H15 | 78.5° | 145.5° |
| N14 | C15 | C18 | H16 | 180.0° | 86.9° |
| N14 | C15 | C18 | H17 | 60.0° | 33.1° |
| N14 | C15 | C18 | H18 | 60.0° | 153.1° |
| N14 | C12 | N10 | C4 | 0.9° | 162.5° |
| N14 | C12 | N10 | O13 | 179.3° | 180.0° |
| N14 | C12 | N10 | C11 | 179.8° | 17.5° |
| C12 | N14 | C15 | H1 | 31.9° | 137.3° |
| C12 | N14 | C15 | H2 | 151.9° | 17.3° |
| C12 | N14 | C16 | H14 | 18.6° | 154.5° |
| C12 | N14 | C16 | H15 | 101.4° | 34.5° |
| C3 | C4 | N10 | C12 | 136.2° | 16.2° |
| C3 | C4 | N10 | C11 | 44.6° | 163.8° |
| C4 | C3 | C2 | H9 | 179.9° | 180.0° |
| C4 | N10 | C12 | C11 | 179.3° | 179.9° |
| C4 | N10 | C12 | O13 | 179.8° | 17.5° |
| N10 | C4 | C3 | H10 | 1.0° | 0.1° |
| C4 | N10 | C11 | H11 | 180.0° | 89.5° |
| C4 | N10 | C11 | H12 | 60.0° | 150.4° |
| C4 | N10 | C11 | H13 | 60.0° | 30.5° |
| C12 | N10 | C11 | H11 | 0.7° | 90.4° |
| C12 | N10 | C11 | H12 | 119.3° | 29.6° |
| C12 | N10 | C11 | H13 | 120.7° | 149.6° |
| O13 | C12 | N10 | C11 | 0.5° | 162.5° |
| N10 | C11 | H11 | H12 | 120.0° | 120.0° |
| N10 | C11 | H11 | H13 | 120.0° | 120.0° |
| N10 | C11 | H12 | H13 | 120.0° | 120.0° |
| H1 | C15 | C18 | H16 | 60.0° | 33.1° |
| H1 | C15 | C18 | H17 | 60.0° | 153.1° |
| H1 | C15 | C18 | H18 | 180.0° | 86.9° |
| H2 | C15 | C18 | H16 | 60.0° | 153.1° |
| H2 | C15 | C18 | H17 | 180.0° | 86.9° |
| H2 | C15 | C18 | H18 | 60.0° | 33.1° |
| H3 | C17 | H4 | H5 | 120.0° | 120.0° |
| H3 | C17 | C16 | H14 | 60.0° | 174.9° |
| H3 | C17 | C16 | H15 | 60.0° | 54.9° |
| H4 | C17 | C16 | H14 | 60.0° | 55.0° |
| H4 | C17 | C16 | H15 | 180.0° | 65.1° |
| H5 | C17 | C16 | H14 | 180.0° | 65.0° |
| H5 | C17 | C16 | H15 | 60.0° | 175.0° |
| H6 | C24 | H7 | H8 | 120.0° | 120.1° |
| H9 | C2 | C3 | H10 | 0.1° | 0.1° |
| H11 | C11 | H12 | H13 | 120.0° | 120.0° |
| H16 | C18 | H17 | H18 | 120.0° | 120.0° |
