S6Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C9 | doub | 1.22Å | 1.25Å | |
| C9 | N2 | sing | 1.35Å | 1.35Å | |
| C9 | N1 | sing | 1.34Å | 1.34Å | |
| N2 | C2 | sing | 1.37Å | 1.36Å | |
| N1 | C4 | doub | 1.31Å | 1.35Å | |
| O1 | C1 | doub | 1.21Å | 1.25Å | |
| C2 | C1 | sing | 1.48Å | 1.50Å | |
| C2 | C3 | doub | 1.37Å | 1.40Å | |
| C1 | O2 | sing | 1.35Å | 1.25Å | |
| C4 | C3 | sing | 1.40Å | 1.40Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | C8 | sing | 1.53Å | 1.52Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C9 | N2 | 120.4° | 119.5° |
| O3 | C9 | N1 | 118.7° | 119.5° |
| N2 | C9 | N1 | 120.9° | 121.0° |
| C9 | N2 | C2 | 119.7° | 120.1° |
| C9 | N2 | H2 | 120.2° | 120.0° |
| C9 | N1 | C4 | 122.0° | 121.1° |
| N2 | C2 | C1 | 118.1° | 120.5° |
| N2 | C2 | C3 | 120.4° | 119.0° |
| C2 | N2 | H2 | 120.2° | 120.0° |
| N1 | C4 | C3 | 119.0° | 119.9° |
| N1 | C4 | C5 | 115.0° | 120.1° |
| O1 | C1 | C2 | 118.6° | 120.0° |
| O1 | C1 | O2 | 120.5° | 120.0° |
| C1 | C2 | C3 | 121.5° | 120.6° |
| C2 | C1 | O2 | 120.8° | 120.0° |
| C2 | C3 | C4 | 118.1° | 119.0° |
| C2 | C3 | H1 | 121.0° | 120.5° |
| C1 | O2 | H11 | 109.5° | 117.0° |
| C3 | C4 | C5 | 126.0° | 120.0° |
| C4 | C3 | H1 | 121.0° | 120.5° |
| C4 | C5 | C6 | 118.0° | 109.4° |
| C4 | C5 | H3 | 107.3° | 109.5° |
| C4 | C5 | H4 | 107.3° | 109.5° |
| C5 | C6 | C7 | 109.4° | 109.4° |
| C5 | C6 | C8 | 110.5° | 109.5° |
| C6 | C5 | H3 | 107.3° | 109.4° |
| C6 | C5 | H4 | 107.3° | 109.4° |
| C5 | C6 | H12 | 109.1° | 109.4° |
| C7 | C6 | C8 | 109.7° | 109.5° |
| C6 | C7 | H5 | 109.5° | 109.4° |
| C6 | C7 | H6 | 109.5° | 109.4° |
| C6 | C7 | H7 | 109.5° | 109.5° |
| C7 | C6 | H12 | 109.0° | 109.5° |
| C6 | C8 | H8 | 109.5° | 109.4° |
| C6 | C8 | H9 | 109.5° | 109.5° |
| C6 | C8 | H10 | 109.5° | 109.4° |
| C8 | C6 | H12 | 109.1° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H5 | C7 | H7 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.4° | 109.5° |
| H8 | C8 | H10 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C9 | N2 | N1 | 179.8° | 179.9° |
| O3 | C9 | N2 | C2 | 179.9° | 180.0° |
| O3 | C9 | N1 | C4 | 179.6° | 180.0° |
| O3 | C9 | N2 | H2 | 0.1° | 0.1° |
| C9 | N2 | C2 | H2 | 180.0° | 180.0° |
| N2 | C9 | N1 | C4 | 0.5° | 0.0° |
| C9 | N2 | C2 | C1 | 179.8° | 180.0° |
| C9 | N2 | C2 | C3 | 0.4° | 0.0° |
| N1 | C9 | N2 | C2 | 0.1° | 0.1° |
| C9 | N1 | C4 | C3 | 0.5° | 0.0° |
| C9 | N1 | C4 | C5 | 179.4° | 180.0° |
| N1 | C9 | N2 | H2 | 179.9° | 180.0° |
| N2 | C2 | C1 | O1 | 68.7° | 179.9° |
| N2 | C2 | C1 | C3 | 179.3° | 179.9° |
| N2 | C2 | C1 | O2 | 110.1° | 0.0° |
| N2 | C2 | C3 | C4 | 0.4° | 0.1° |
| N2 | C2 | C3 | H1 | 179.6° | 179.9° |
| N1 | C4 | C3 | C2 | 0.0° | 0.1° |
| N1 | C4 | C3 | C5 | 179.9° | 180.0° |
| N1 | C4 | C5 | C6 | 169.0° | 0.0° |
| N1 | C4 | C3 | H1 | 180.0° | 179.9° |
| N1 | C4 | C5 | H3 | 47.8° | 119.9° |
| N1 | C4 | C5 | H4 | 69.8° | 120.0° |
| O1 | C1 | C2 | O2 | 178.9° | 179.9° |
| O1 | C1 | C2 | C3 | 110.6° | 0.0° |
| O1 | C1 | O2 | H11 | 0.0° | 0.0° |
| C1 | C2 | C3 | C4 | 179.7° | 179.9° |
| C1 | C2 | C3 | H1 | 0.2° | 0.0° |
| C2 | C1 | O2 | H11 | 178.8° | 180.0° |
| C1 | C2 | N2 | H2 | 0.2° | 0.0° |
| C3 | C2 | C1 | O2 | 70.5° | 179.9° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 179.8° | 179.9° |
| C3 | C2 | N2 | H2 | 179.6° | 180.0° |
| C3 | C4 | C5 | C6 | 10.9° | 180.0° |
| C3 | C4 | C5 | H3 | 132.1° | 60.0° |
| C3 | C4 | C5 | H4 | 110.3° | 60.1° |
| C4 | C5 | C6 | H3 | 121.2° | 120.0° |
| C4 | C5 | C6 | H4 | 121.2° | 120.0° |
| C4 | C5 | C6 | C7 | 157.9° | 175.0° |
| C4 | C5 | C6 | C8 | 81.2° | 65.0° |
| C5 | C4 | C3 | H1 | 0.2° | 0.0° |
| C4 | C5 | H3 | H4 | 116.1° | 120.1° |
| C4 | C5 | C6 | H12 | 38.7° | 55.1° |
| C5 | C6 | C7 | C8 | 121.4° | 120.0° |
| C5 | C6 | C7 | H12 | 119.2° | 119.9° |
| C5 | C6 | C8 | H12 | 119.9° | 120.0° |
| C6 | C5 | H3 | H4 | 116.1° | 119.9° |
| C5 | C6 | C7 | H5 | 180.0° | 60.0° |
| C5 | C6 | C7 | H6 | 60.0° | 180.0° |
| C5 | C6 | C7 | H7 | 60.0° | 60.0° |
| C5 | C6 | C8 | H8 | 180.0° | 60.0° |
| C5 | C6 | C8 | H9 | 60.0° | 180.0° |
| C5 | C6 | C8 | H10 | 60.0° | 60.0° |
| C7 | C6 | C8 | H12 | 119.4° | 120.0° |
| C7 | C6 | C5 | H3 | 36.7° | 55.0° |
| C7 | C6 | C5 | H4 | 80.9° | 65.0° |
| C6 | C7 | H5 | H6 | 120.0° | 120.0° |
| C6 | C7 | H5 | H7 | 120.0° | 120.0° |
| C6 | C7 | H6 | H7 | 120.0° | 120.0° |
| C7 | C6 | C8 | H8 | 59.3° | 180.0° |
| C7 | C6 | C8 | H9 | 60.7° | 60.0° |
| C7 | C6 | C8 | H10 | 179.3° | 60.0° |
| C8 | C6 | C5 | H3 | 157.6° | 175.0° |
| C8 | C6 | C5 | H4 | 40.0° | 55.0° |
| C8 | C6 | C7 | H5 | 58.6° | 60.0° |
| C8 | C6 | C7 | H6 | 178.7° | 60.0° |
| C8 | C6 | C7 | H7 | 61.4° | 180.0° |
| C6 | C8 | H8 | H9 | 120.0° | 120.0° |
| C6 | C8 | H8 | H10 | 120.0° | 119.9° |
| C6 | C8 | H9 | H10 | 120.0° | 120.0° |
| H3 | C5 | C6 | H12 | 82.5° | 65.0° |
| H4 | C5 | C6 | H12 | 159.9° | 175.0° |
| H5 | C7 | H6 | H7 | 120.0° | 120.0° |
| H5 | C7 | C6 | H12 | 60.8° | 180.0° |
| H6 | C7 | C6 | H12 | 59.2° | 60.0° |
| H7 | C7 | C6 | H12 | 179.2° | 59.9° |
| H8 | C8 | H9 | H10 | 120.0° | 120.1° |
| H8 | C8 | C6 | H12 | 60.1° | 60.0° |
| H9 | C8 | C6 | H12 | 179.9° | 60.0° |
| H10 | C8 | C6 | H12 | 59.9° | 179.9° |
