HY6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | N2 | sing | 1.42Å | 1.37Å | |
| O2 | C5 | doub | 1.21Å | 1.21Å | |
| N2 | C5 | sing | 1.35Å | 1.44Å | |
| C5 | C3 | sing | 1.51Å | 1.57Å | |
| C3 | N1 | sing | 1.46Å | 1.48Å | |
| N1 | C2 | sing | 1.35Å | 1.49Å | |
| C2 | O1 | doub | 1.21Å | 1.19Å | |
| C2 | C1 | sing | 1.51Å | 1.57Å | |
| C1 | C21 | sing | 1.51Å | 1.56Å | |
| C21 | C31 | doub | 1.38Å | 1.43Å | Aromatic |
| C21 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C31 | C41 | sing | 1.38Å | 1.43Å | Aromatic |
| C11 | C61 | doub | 1.38Å | 1.41Å | Aromatic |
| C41 | C51 | doub | 1.38Å | 1.43Å | Aromatic |
| C61 | C51 | sing | 1.38Å | 1.42Å | Aromatic |
| C51 | S1 | sing | 1.76Å | 1.86Å | |
| N7 | S1 | sing | 1.66Å | 1.70Å | |
| S1 | O7 | doub | 1.42Å | 1.65Å | |
| S1 | O5 | doub | 1.42Å | 1.66Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| O3 | H6 | sing | 0.97Å | 0.95Å | |
| N7 | H7 | sing | 0.97Å | 1.00Å | |
| N7 | H8 | sing | 0.97Å | 1.00Å | |
| C31 | H9 | sing | 1.08Å | 1.08Å | |
| C41 | H10 | sing | 1.08Å | 1.08Å | |
| C61 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | N2 | C5 | 120.5° | 120.0° |
| O3 | N2 | H2 | 119.8° | 120.0° |
| N2 | O3 | H6 | 109.5° | 114.0° |
| O2 | C5 | N2 | 116.0° | 120.0° |
| O2 | C5 | C3 | 127.3° | 120.0° |
| N2 | C5 | C3 | 116.6° | 120.0° |
| C5 | N2 | H2 | 119.8° | 120.0° |
| C5 | C3 | N1 | 127.3° | 109.5° |
| C5 | C3 | H3 | 104.8° | 109.4° |
| C5 | C3 | H13 | 104.9° | 109.5° |
| C3 | N1 | C2 | 121.6° | 120.0° |
| N1 | C3 | H3 | 104.9° | 109.5° |
| C3 | N1 | H12 | 119.2° | 120.0° |
| N1 | C3 | H13 | 104.8° | 109.5° |
| N1 | C2 | O1 | 117.0° | 120.0° |
| N1 | C2 | C1 | 122.7° | 120.0° |
| C2 | N1 | H12 | 119.2° | 120.0° |
| O1 | C2 | C1 | 120.3° | 120.0° |
| C2 | C1 | C21 | 119.8° | 109.5° |
| C2 | C1 | H4 | 106.8° | 109.5° |
| C2 | C1 | H5 | 106.8° | 109.5° |
| C1 | C21 | C31 | 123.6° | 120.0° |
| C1 | C21 | C11 | 118.1° | 120.0° |
| C21 | C1 | H4 | 106.9° | 109.5° |
| C21 | C1 | H5 | 106.8° | 109.5° |
| C31 | C21 | C11 | 118.2° | 120.1° |
| C21 | C31 | C41 | 120.8° | 120.0° |
| C21 | C31 | H9 | 119.6° | 120.1° |
| C21 | C11 | C61 | 121.0° | 120.0° |
| C21 | C11 | H1 | 119.5° | 120.0° |
| C31 | C41 | C51 | 120.4° | 120.0° |
| C41 | C31 | H9 | 119.6° | 120.0° |
| C31 | C41 | H10 | 119.8° | 120.0° |
| C11 | C61 | C51 | 121.8° | 120.0° |
| C61 | C11 | H1 | 119.5° | 120.0° |
| C11 | C61 | H11 | 119.1° | 120.0° |
| C41 | C51 | C61 | 117.8° | 120.0° |
| C41 | C51 | S1 | 125.6° | 120.0° |
| C51 | C41 | H10 | 119.8° | 120.0° |
| C61 | C51 | S1 | 116.6° | 120.0° |
| C51 | C61 | H11 | 119.1° | 119.9° |
| C51 | S1 | N7 | 115.7° | 107.2° |
| C51 | S1 | O7 | 112.7° | 106.4° |
| C51 | S1 | O5 | 108.7° | 106.4° |
| N7 | S1 | O7 | 100.6° | 106.3° |
| N7 | S1 | O5 | 110.6° | 106.4° |
| S1 | N7 | H7 | 109.5° | 120.0° |
| S1 | N7 | H8 | 109.5° | 119.9° |
| O7 | S1 | O5 | 108.2° | 123.2° |
| H3 | C3 | H13 | 109.5° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.4° |
| H7 | N7 | H8 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | N2 | C5 | O2 | 2.8° | 0.3° |
| O3 | N2 | C5 | H2 | 180.0° | 180.0° |
| O3 | N2 | C5 | C3 | 179.5° | 180.0° |
| O2 | C5 | N2 | C3 | 176.7° | 179.7° |
| O2 | C5 | C3 | N1 | 76.9° | 0.3° |
| O2 | C5 | N2 | H2 | 177.2° | 179.7° |
| O2 | C5 | C3 | H3 | 45.5° | 120.3° |
| O2 | C5 | C3 | H13 | 160.8° | 119.7° |
| N2 | C5 | C3 | N1 | 106.8° | 180.0° |
| N2 | C5 | C3 | H3 | 130.8° | 60.0° |
| C5 | N2 | O3 | H6 | 1.4° | 179.9° |
| N2 | C5 | C3 | H13 | 15.5° | 60.0° |
| C5 | C3 | N1 | H3 | 122.3° | 119.9° |
| C5 | C3 | N1 | H13 | 122.4° | 120.0° |
| C5 | C3 | N1 | C2 | 169.2° | 180.0° |
| C3 | C5 | N2 | H2 | 0.5° | 0.0° |
| C5 | C3 | H3 | H13 | 112.0° | 120.0° |
| C5 | C3 | N1 | H12 | 10.8° | 0.0° |
| C3 | N1 | C2 | H12 | 180.0° | 180.0° |
| C3 | N1 | C2 | O1 | 0.1° | 0.0° |
| C3 | N1 | C2 | C1 | 178.6° | 180.0° |
| N1 | C3 | H3 | H13 | 112.0° | 120.0° |
| N1 | C2 | O1 | C1 | 178.6° | 180.0° |
| N1 | C2 | C1 | C21 | 143.2° | 180.0° |
| C2 | N1 | C3 | H3 | 68.5° | 60.1° |
| N1 | C2 | C1 | H4 | 21.8° | 60.0° |
| N1 | C2 | C1 | H5 | 95.3° | 59.9° |
| C2 | N1 | C3 | H13 | 46.8° | 60.0° |
| O1 | C2 | C1 | C21 | 38.3° | 0.0° |
| O1 | C2 | C1 | H4 | 159.7° | 120.0° |
| O1 | C2 | C1 | H5 | 83.2° | 120.0° |
| O1 | C2 | N1 | H12 | 179.9° | 180.0° |
| C2 | C1 | C21 | H4 | 121.4° | 120.0° |
| C2 | C1 | C21 | H5 | 121.5° | 120.1° |
| C2 | C1 | C21 | C31 | 134.5° | 90.0° |
| C2 | C1 | C21 | C11 | 46.2° | 90.0° |
| C2 | C1 | H4 | H5 | 115.4° | 120.0° |
| C1 | C2 | N1 | H12 | 1.4° | 0.1° |
| C1 | C21 | C31 | C11 | 179.3° | 180.0° |
| C1 | C21 | C31 | C41 | 179.1° | 180.0° |
| C1 | C21 | C11 | C61 | 179.6° | 179.9° |
| C1 | C21 | C11 | H1 | 0.5° | 0.3° |
| C21 | C1 | H4 | H5 | 115.4° | 120.0° |
| C1 | C21 | C31 | H9 | 0.9° | 0.0° |
| C21 | C31 | C41 | H9 | 180.0° | 180.0° |
| C31 | C21 | C11 | C61 | 1.1° | 0.1° |
| C21 | C31 | C41 | C51 | 0.8° | 0.0° |
| C31 | C21 | C11 | H1 | 178.9° | 179.7° |
| C31 | C21 | C1 | H4 | 13.0° | 30.0° |
| C31 | C21 | C1 | H5 | 104.1° | 150.0° |
| C21 | C31 | C41 | H10 | 179.2° | 179.9° |
| C11 | C21 | C31 | C41 | 1.6° | 0.0° |
| C21 | C11 | C61 | H1 | 180.0° | 179.6° |
| C21 | C11 | C61 | C51 | 0.3° | 0.2° |
| C11 | C21 | C1 | H4 | 167.7° | 150.0° |
| C11 | C21 | C1 | H5 | 75.2° | 30.0° |
| C11 | C21 | C31 | H9 | 178.4° | 180.0° |
| C21 | C11 | C61 | H11 | 179.7° | 179.7° |
| C31 | C41 | C51 | H10 | 180.0° | 180.0° |
| C31 | C41 | C51 | C61 | 0.6° | 0.0° |
| C31 | C41 | C51 | S1 | 179.5° | 180.0° |
| C11 | C61 | C51 | C41 | 1.2° | 0.1° |
| C11 | C61 | C51 | H11 | 180.0° | 179.9° |
| C11 | C61 | C51 | S1 | 179.9° | 179.9° |
| C41 | C51 | C61 | S1 | 178.9° | 180.0° |
| C41 | C51 | S1 | N7 | 42.9° | 90.0° |
| C41 | C51 | S1 | O7 | 158.0° | 23.5° |
| C41 | C51 | S1 | O5 | 82.1° | 156.5° |
| C51 | C41 | C31 | H9 | 179.2° | 180.0° |
| C41 | C51 | C61 | H11 | 178.8° | 179.7° |
| C61 | C51 | S1 | N7 | 138.2° | 90.0° |
| C61 | C51 | S1 | O7 | 23.2° | 156.5° |
| C61 | C51 | S1 | O5 | 96.7° | 23.6° |
| C51 | C61 | C11 | H1 | 179.7° | 179.8° |
| C61 | C51 | C41 | H10 | 179.4° | 180.0° |
| C51 | S1 | N7 | O7 | 121.8° | 113.5° |
| C51 | S1 | N7 | O5 | 124.1° | 113.6° |
| C51 | S1 | O7 | O5 | 120.2° | 123.0° |
| C51 | S1 | N7 | H7 | 180.0° | 120.0° |
| C51 | S1 | N7 | H8 | 60.0° | 60.1° |
| S1 | C51 | C41 | H10 | 0.5° | 0.0° |
| S1 | C51 | C61 | H11 | 0.1° | 0.2° |
| N7 | S1 | O7 | O5 | 115.9° | 122.9° |
| S1 | N7 | H7 | H8 | 120.0° | 180.0° |
| O7 | S1 | N7 | H7 | 58.2° | 6.5° |
| O7 | S1 | N7 | H8 | 61.8° | 173.6° |
| O5 | S1 | N7 | H7 | 55.9° | 126.4° |
| O5 | S1 | N7 | H8 | 175.9° | 53.5° |
| H1 | C11 | C61 | H11 | 0.3° | 0.1° |
| H2 | N2 | O3 | H6 | 178.7° | 0.0° |
| H3 | C3 | N1 | H12 | 111.5° | 120.0° |
| H9 | C31 | C41 | H10 | 0.8° | 0.0° |
| H12 | N1 | C3 | H13 | 133.2° | 120.0° |
