SYE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.42Å | 1.41Å | Aromatic |
| C3 | N11 | sing | 1.34Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C14 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.41Å | Aromatic |
| N11 | C12 | doub | 1.31Å | 1.36Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C17 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | doub | 1.37Å | 1.41Å | Aromatic |
| C17 | P18 | sing | 1.82Å | 1.80Å | |
| P18 | O21 | doub | 1.48Å | 1.49Å | |
| P18 | O22 | sing | 1.61Å | 1.63Å | |
| P18 | O23 | sing | 1.61Å | 1.61Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| O22 | HO22 | sing | 0.97Å | 0.95Å | |
| O23 | HO23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.5° | 121.1° |
| C1 | C2 | C3 | 121.1° | 119.8° |
| C2 | C1 | H1 | 120.3° | 119.5° |
| C1 | C2 | H2 | 119.4° | 120.1° |
| C1 | C6 | C5 | 119.4° | 120.9° |
| C6 | C1 | H1 | 120.3° | 119.5° |
| C1 | C6 | H6 | 120.3° | 119.5° |
| C2 | C3 | C4 | 119.5° | 119.1° |
| C2 | C3 | N11 | 120.0° | 121.1° |
| C3 | C2 | H2 | 119.5° | 120.1° |
| C4 | C3 | N11 | 120.5° | 119.8° |
| C3 | C4 | C5 | 119.5° | 119.6° |
| C3 | C4 | C14 | 119.7° | 119.0° |
| C3 | N11 | C12 | 120.5° | 121.3° |
| C5 | C4 | C14 | 120.8° | 121.4° |
| C4 | C5 | C6 | 121.0° | 119.7° |
| C4 | C5 | H5 | 119.5° | 120.2° |
| C4 | C14 | C13 | 118.8° | 118.1° |
| C4 | C14 | H14 | 120.6° | 120.9° |
| C6 | C5 | H5 | 119.5° | 120.2° |
| C5 | C6 | H6 | 120.3° | 119.6° |
| N11 | C12 | C13 | 121.5° | 121.8° |
| N11 | C12 | C17 | 118.8° | 119.1° |
| C13 | C12 | C17 | 119.7° | 119.1° |
| C12 | C13 | C14 | 119.1° | 120.0° |
| C12 | C13 | H13 | 120.5° | 120.0° |
| C12 | C17 | P18 | 111.6° | 109.4° |
| C12 | C17 | H17 | 108.7° | 109.4° |
| C12 | C17 | H17A | 108.8° | 109.4° |
| C14 | C13 | H13 | 120.4° | 120.0° |
| C13 | C14 | H14 | 120.6° | 121.0° |
| C17 | P18 | O21 | 110.5° | 109.5° |
| C17 | P18 | O22 | 104.1° | 109.5° |
| C17 | P18 | O23 | 104.9° | 109.5° |
| P18 | C17 | H17 | 108.8° | 109.5° |
| P18 | C17 | H17A | 108.7° | 109.5° |
| O21 | P18 | O22 | 116.9° | 109.5° |
| O21 | P18 | O23 | 112.5° | 109.4° |
| O22 | P18 | O23 | 107.1° | 109.5° |
| P18 | O22 | HO22 | 109.5° | 113.9° |
| P18 | O23 | HO23 | 109.5° | 114.0° |
| H17 | C17 | H17A | 110.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | N11 | 179.1° | 180.0° |
| C2 | C1 | C6 | C5 | 1.7° | 0.0° |
| C2 | C1 | C6 | H6 | 178.3° | 180.0° |
| C6 | C1 | C2 | C3 | 1.6° | 0.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C6 | C1 | C2 | H2 | 178.4° | 179.9° |
| C1 | C6 | C5 | H5 | 179.7° | 180.0° |
| C2 | C3 | C4 | N11 | 179.2° | 180.0° |
| C2 | C3 | C4 | C5 | 1.2° | 0.0° |
| C2 | C3 | C4 | C14 | 179.6° | 180.0° |
| C2 | C3 | N11 | C12 | 179.2° | 180.0° |
| C3 | C2 | C1 | H1 | 178.4° | 179.8° |
| C3 | C4 | C5 | C14 | 179.2° | 180.0° |
| C3 | C4 | C5 | C6 | 1.2° | 0.0° |
| C4 | C3 | N11 | C12 | 0.0° | 0.0° |
| C3 | C4 | C14 | C13 | 0.1° | 0.0° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | C5 | H5 | 178.8° | 180.0° |
| C3 | C4 | C14 | H14 | 179.9° | 180.0° |
| N11 | C3 | C4 | C5 | 179.5° | 180.0° |
| N11 | C3 | C4 | C14 | 0.3° | 0.0° |
| C3 | N11 | C12 | C13 | 0.9° | 0.0° |
| C3 | N11 | C12 | C17 | 179.1° | 180.0° |
| N11 | C3 | C2 | H2 | 0.9° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C5 | C4 | C14 | C13 | 179.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| C5 | C4 | C14 | H14 | 1.0° | 0.1° |
| C14 | C4 | C5 | C6 | 179.7° | 180.0° |
| C4 | C14 | C13 | C12 | 0.9° | 0.0° |
| C4 | C14 | C13 | H14 | 180.0° | 180.0° |
| C14 | C4 | C5 | H5 | 0.3° | 0.0° |
| C4 | C14 | C13 | H13 | 179.1° | 179.9° |
| C5 | C6 | C1 | H1 | 178.3° | 179.8° |
| N11 | C12 | C13 | C17 | 178.2° | 180.0° |
| N11 | C12 | C13 | C14 | 1.3° | 0.0° |
| N11 | C12 | C17 | P18 | 105.9° | 90.0° |
| N11 | C12 | C13 | H13 | 178.7° | 180.0° |
| N11 | C12 | C17 | H17 | 134.1° | 150.0° |
| N11 | C12 | C17 | H17A | 14.1° | 30.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C13 | C12 | C17 | P18 | 75.9° | 90.0° |
| C12 | C13 | C14 | H14 | 179.1° | 180.0° |
| C13 | C12 | C17 | H17 | 44.2° | 30.0° |
| C13 | C12 | C17 | H17A | 164.1° | 150.0° |
| C17 | C12 | C13 | C14 | 179.6° | 180.0° |
| C12 | C17 | P18 | H17 | 120.0° | 119.9° |
| C12 | C17 | P18 | H17A | 120.0° | 120.0° |
| C12 | C17 | P18 | O21 | 46.1° | 55.0° |
| C12 | C17 | P18 | O22 | 172.4° | 65.0° |
| C12 | C17 | P18 | O23 | 75.3° | 175.0° |
| C17 | C12 | C13 | H13 | 0.4° | 0.0° |
| C12 | C17 | H17 | H17A | 119.1° | 120.0° |
| C17 | P18 | O21 | O22 | 118.7° | 120.0° |
| C17 | P18 | O21 | O23 | 116.8° | 120.0° |
| C17 | P18 | O22 | O23 | 110.8° | 120.0° |
| P18 | C17 | H17 | H17A | 119.1° | 120.1° |
| C17 | P18 | O22 | HO22 | 122.1° | 60.0° |
| C17 | P18 | O23 | HO23 | 120.2° | 180.0° |
| O21 | P18 | O22 | O23 | 127.1° | 120.0° |
| O21 | P18 | C17 | H17 | 166.1° | 175.0° |
| O21 | P18 | C17 | H17A | 73.9° | 64.9° |
| O21 | P18 | O22 | HO22 | 0.0° | 180.0° |
| O21 | P18 | O23 | HO23 | 0.0° | 60.0° |
| O22 | P18 | C17 | H17 | 67.7° | 55.0° |
| O22 | P18 | C17 | H17A | 52.3° | 175.0° |
| O22 | P18 | O23 | HO23 | 129.7° | 60.0° |
| O23 | P18 | C17 | H17 | 44.7° | 65.0° |
| O23 | P18 | C17 | H17A | 164.7° | 55.1° |
| O23 | P18 | O22 | HO22 | 127.2° | 60.0° |
| H1 | C1 | C2 | H2 | 1.6° | 0.3° |
| H1 | C1 | C6 | H6 | 1.7° | 0.2° |
| H5 | C5 | C6 | H6 | 0.3° | 0.0° |
| H13 | C13 | C14 | H14 | 0.9° | 0.1° |
