YHK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C11 | sing | 1.53Å | 1.50Å | |
| C13 | C12 | sing | 1.53Å | 1.49Å | |
| C11 | C12 | sing | 1.53Å | 1.50Å | |
| C11 | O6 | sing | 1.43Å | 1.40Å | |
| O7 | P1 | doub | 1.48Å | 1.48Å | |
| N5 | C8 | sing | 1.38Å | 1.33Å | |
| O6 | P1 | sing | 1.61Å | 1.60Å | |
| N2 | C4 | doub | 1.30Å | 1.31Å | Aromatic |
| N2 | C5 | sing | 1.36Å | 1.39Å | Aromatic |
| P1 | O4 | sing | 1.61Å | 1.60Å | |
| P1 | O5 | sing | 1.61Å | 1.48Å | |
| C4 | N1 | sing | 1.36Å | 1.37Å | Aromatic |
| C8 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C8 | N4 | doub | 1.33Å | 1.35Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| O4 | C10 | sing | 1.43Å | 1.44Å | |
| N4 | C7 | sing | 1.32Å | 1.34Å | Aromatic |
| N1 | C6 | sing | 1.37Å | 1.37Å | Aromatic |
| N1 | C3 | sing | 1.46Å | 1.46Å | |
| C6 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| O2 | C3 | sing | 1.44Å | 1.43Å | |
| O2 | C9 | sing | 1.44Å | 1.45Å | |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| C7 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C3 | C2 | sing | 1.54Å | 1.53Å | |
| C9 | C1 | sing | 1.55Å | 1.54Å | |
| C1 | C2 | sing | 1.55Å | 1.53Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C2 | O3 | sing | 1.43Å | 1.41Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| N5 | H14 | sing | 0.97Å | 1.00Å | |
| N5 | H15 | sing | 0.97Å | 1.00Å | |
| O1 | H16 | sing | 0.97Å | 0.95Å | |
| O3 | H17 | sing | 0.97Å | 0.95Å | |
| O5 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C13 | C12 | 60.1° | 60.0° |
| C13 | C11 | C12 | 59.6° | 60.0° |
| C13 | C11 | O6 | 114.6° | 117.5° |
| C13 | C11 | H4 | 116.9° | 117.6° |
| C11 | C13 | H7 | 120.0° | 117.5° |
| C11 | C13 | H8 | 120.0° | 117.5° |
| C13 | C12 | C11 | 60.3° | 60.0° |
| C13 | C12 | H5 | 120.0° | 117.5° |
| C13 | C12 | H6 | 120.0° | 117.5° |
| C12 | C13 | H7 | 120.0° | 117.5° |
| C12 | C13 | H8 | 120.0° | 117.5° |
| C12 | C11 | O6 | 116.0° | 117.5° |
| C12 | C11 | H4 | 116.9° | 117.5° |
| C11 | C12 | H5 | 120.0° | 117.5° |
| C11 | C12 | H6 | 119.9° | 117.5° |
| C11 | O6 | P1 | 110.8° | 123.0° |
| O6 | C11 | H4 | 119.1° | 115.5° |
| O7 | P1 | O6 | 109.7° | 109.5° |
| O7 | P1 | O4 | 108.5° | 109.4° |
| O7 | P1 | O5 | 117.0° | 109.5° |
| N5 | C8 | C5 | 123.9° | 120.8° |
| N5 | C8 | N4 | 118.7° | 120.7° |
| C8 | N5 | H14 | 109.5° | 120.0° |
| C8 | N5 | H15 | 109.5° | 120.0° |
| O6 | P1 | O4 | 103.9° | 109.5° |
| O6 | P1 | O5 | 108.6° | 109.5° |
| C4 | N2 | C5 | 103.9° | 109.4° |
| N2 | C4 | N1 | 113.7° | 110.0° |
| N2 | C4 | H11 | 123.1° | 125.0° |
| N2 | C5 | C8 | 132.1° | 134.7° |
| N2 | C5 | C6 | 110.6° | 107.1° |
| O4 | P1 | O5 | 108.2° | 109.5° |
| P1 | O4 | C10 | 118.3° | 123.0° |
| P1 | O5 | H18 | 109.5° | 114.0° |
| C4 | N1 | C6 | 105.9° | 107.4° |
| C4 | N1 | C3 | 127.3° | 126.3° |
| N1 | C4 | H11 | 123.2° | 125.0° |
| C5 | C8 | N4 | 117.4° | 118.4° |
| C8 | C5 | C6 | 117.3° | 118.2° |
| C8 | N4 | C7 | 118.6° | 121.2° |
| C5 | C6 | N1 | 105.8° | 106.0° |
| C5 | C6 | N3 | 126.4° | 119.1° |
| O4 | C10 | C9 | 109.3° | 109.5° |
| O4 | C10 | H2 | 109.5° | 109.5° |
| O4 | C10 | H3 | 109.5° | 109.5° |
| N4 | C7 | N3 | 129.2° | 122.5° |
| N4 | C7 | H12 | 115.4° | 118.8° |
| C6 | N1 | C3 | 126.8° | 126.3° |
| N1 | C6 | N3 | 127.8° | 134.9° |
| N1 | C3 | O2 | 107.6° | 110.5° |
| N1 | C3 | C2 | 116.3° | 110.3° |
| N1 | C3 | H10 | 109.2° | 110.4° |
| C6 | N3 | C7 | 111.1° | 120.6° |
| C3 | O2 | C9 | 109.4° | 105.3° |
| O2 | C3 | C2 | 105.5° | 104.8° |
| O2 | C3 | H10 | 109.7° | 110.4° |
| O2 | C9 | C10 | 110.3° | 110.4° |
| O2 | C9 | C1 | 105.5° | 104.8° |
| O2 | C9 | H13 | 109.4° | 110.5° |
| C10 | C9 | C1 | 114.7° | 110.4° |
| C9 | C10 | H2 | 109.5° | 109.5° |
| C9 | C10 | H3 | 109.5° | 109.5° |
| C10 | C9 | H13 | 108.6° | 110.4° |
| N3 | C7 | H12 | 115.4° | 118.8° |
| C3 | C2 | C1 | 100.5° | 104.1° |
| C3 | C2 | O3 | 110.8° | 110.5° |
| C3 | C2 | H9 | 110.5° | 110.6° |
| C2 | C3 | H10 | 108.4° | 110.4° |
| C9 | C1 | C2 | 100.4° | 104.0° |
| C9 | C1 | O1 | 109.2° | 110.5° |
| C9 | C1 | H1 | 110.1° | 110.6° |
| C1 | C9 | H13 | 108.3° | 110.3° |
| C2 | C1 | O1 | 114.4° | 110.5° |
| C1 | C2 | O3 | 111.8° | 110.5° |
| C2 | C1 | H1 | 110.2° | 110.5° |
| C1 | C2 | H9 | 110.5° | 110.5° |
| O1 | C1 | H1 | 111.9° | 110.5° |
| C1 | O1 | H16 | 109.5° | 113.9° |
| O3 | C2 | H9 | 112.2° | 110.5° |
| C2 | O3 | H17 | 109.5° | 114.0° |
| H2 | C10 | H3 | 109.5° | 109.4° |
| H5 | C12 | H6 | 109.5° | 115.5° |
| H7 | C13 | H8 | 109.5° | 115.5° |
| H14 | N5 | H15 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C13 | C12 | H7 | 109.5° | 107.5° |
| C11 | C13 | C12 | H8 | 109.5° | 107.5° |
| C13 | C11 | C12 | O6 | 104.5° | 107.5° |
| C13 | C11 | C12 | H4 | 106.8° | 107.6° |
| C13 | C11 | O6 | H4 | 145.4° | 145.8° |
| C13 | C11 | O6 | P1 | 165.7° | 171.4° |
| C11 | C13 | C12 | H5 | 109.5° | 107.5° |
| C11 | C13 | C12 | H6 | 109.5° | 107.5° |
| C11 | C13 | H7 | H8 | 144.7° | 145.6° |
| C13 | C12 | H5 | H6 | 144.6° | 145.7° |
| C12 | C13 | H7 | H8 | 144.7° | 145.7° |
| C12 | C11 | O6 | H4 | 147.9° | 145.6° |
| C12 | C11 | O6 | P1 | 127.6° | 120.0° |
| C11 | C12 | H5 | H6 | 144.6° | 145.7° |
| C11 | O6 | P1 | O7 | 50.8° | 55.0° |
| C11 | O6 | P1 | O4 | 65.0° | 175.0° |
| C11 | O6 | P1 | O5 | 179.9° | 65.0° |
| O6 | C11 | C12 | H5 | 145.9° | 0.0° |
| O6 | C11 | C12 | H6 | 5.0° | 145.0° |
| O6 | C11 | C13 | H7 | 143.6° | 145.0° |
| O6 | C11 | C13 | H8 | 2.6° | 0.1° |
| O7 | P1 | O6 | O4 | 115.8° | 120.0° |
| O7 | P1 | O6 | O5 | 129.1° | 120.0° |
| O7 | P1 | O4 | O5 | 127.9° | 120.0° |
| O7 | P1 | O4 | C10 | 163.1° | 55.0° |
| O7 | P1 | O5 | H18 | 0.0° | 180.0° |
| N5 | C8 | C5 | N2 | 0.1° | 0.6° |
| N5 | C8 | C5 | N4 | 179.9° | 179.9° |
| N5 | C8 | C5 | C6 | 180.0° | 180.0° |
| N5 | C8 | N4 | C7 | 180.0° | 180.0° |
| C8 | N5 | H14 | H15 | 120.0° | 180.0° |
| O6 | P1 | O4 | O5 | 115.3° | 120.0° |
| O6 | P1 | O4 | C10 | 46.4° | 175.0° |
| P1 | O6 | C11 | H4 | 20.3° | 25.6° |
| O6 | P1 | O5 | H18 | 124.9° | 60.0° |
| N2 | C4 | N1 | H11 | 180.0° | 179.9° |
| C4 | N2 | C5 | C8 | 179.9° | 179.8° |
| C4 | N2 | C5 | C6 | 0.0° | 0.3° |
| N2 | C4 | N1 | C6 | 0.0° | 0.2° |
| N2 | C4 | N1 | C3 | 179.1° | 179.7° |
| C5 | N2 | C4 | N1 | 0.0° | 0.1° |
| N2 | C5 | C8 | C6 | 179.9° | 179.4° |
| N2 | C5 | C8 | N4 | 180.0° | 179.5° |
| N2 | C5 | C6 | N1 | 0.0° | 0.4° |
| N2 | C5 | C6 | N3 | 179.9° | 179.6° |
| C5 | N2 | C4 | H11 | 179.9° | 179.8° |
| P1 | O4 | C10 | C9 | 157.0° | 180.0° |
| P1 | O4 | C10 | H2 | 83.0° | 60.0° |
| P1 | O4 | C10 | H3 | 37.0° | 59.9° |
| O4 | P1 | O5 | H18 | 122.8° | 60.1° |
| O5 | P1 | O4 | C10 | 68.9° | 64.9° |
| C4 | N1 | C6 | C5 | 0.0° | 0.3° |
| C4 | N1 | C6 | C3 | 179.1° | 179.9° |
| C4 | N1 | C6 | N3 | 179.9° | 179.7° |
| C4 | N1 | C3 | O2 | 11.2° | 20.3° |
| C4 | N1 | C3 | C2 | 106.7° | 95.0° |
| C4 | N1 | C3 | H10 | 130.2° | 142.7° |
| C5 | C8 | N4 | C7 | 0.0° | 0.0° |
| C8 | C5 | C6 | N1 | 179.9° | 180.0° |
| C8 | C5 | C6 | N3 | 0.2° | 0.0° |
| C5 | C8 | N5 | H14 | 179.9° | 0.0° |
| C5 | C8 | N5 | H15 | 59.9° | 180.0° |
| N4 | C8 | C5 | C6 | 0.1° | 0.0° |
| C8 | N4 | C7 | N3 | 0.1° | 0.0° |
| C8 | N4 | C7 | H12 | 179.9° | 179.9° |
| N4 | C8 | N5 | H14 | 0.0° | 179.9° |
| N4 | C8 | N5 | H15 | 120.0° | 0.1° |
| C5 | C6 | N1 | N3 | 179.9° | 180.0° |
| C5 | C6 | N1 | C3 | 179.1° | 179.6° |
| C5 | C6 | N3 | C7 | 0.3° | 0.0° |
| O4 | C10 | C9 | O2 | 71.2° | 69.7° |
| O4 | C10 | C9 | H2 | 120.0° | 120.0° |
| O4 | C10 | C9 | H3 | 120.0° | 120.0° |
| O4 | C10 | C9 | C1 | 169.9° | 175.0° |
| O4 | C10 | H2 | H3 | 120.1° | 120.0° |
| O4 | C10 | C9 | H13 | 48.7° | 52.7° |
| N4 | C7 | N3 | C6 | 0.2° | 0.0° |
| N4 | C7 | N3 | H12 | 180.0° | 179.9° |
| C6 | N1 | C3 | O2 | 167.7° | 159.5° |
| N1 | C6 | N3 | C7 | 179.9° | 180.0° |
| C6 | N1 | C3 | C2 | 74.3° | 85.1° |
| C6 | N1 | C3 | H10 | 48.7° | 37.2° |
| C6 | N1 | C4 | H11 | 179.9° | 180.0° |
| C3 | N1 | C6 | N3 | 0.8° | 0.4° |
| N1 | C3 | O2 | C2 | 124.8° | 118.8° |
| N1 | C3 | O2 | H10 | 118.7° | 122.3° |
| N1 | C3 | O2 | C9 | 107.9° | 159.4° |
| N1 | C3 | C2 | H10 | 123.5° | 122.2° |
| N1 | C3 | C2 | C1 | 81.9° | 142.9° |
| N1 | C3 | C2 | O3 | 159.7° | 98.5° |
| N1 | C3 | C2 | H9 | 34.7° | 24.2° |
| C3 | N1 | C4 | H11 | 0.8° | 0.1° |
| C6 | N3 | C7 | H12 | 179.8° | 180.0° |
| C3 | O2 | C9 | C10 | 134.9° | 159.4° |
| O2 | C3 | C2 | H10 | 117.4° | 118.8° |
| C3 | O2 | C9 | C1 | 10.5° | 40.5° |
| O2 | C3 | C2 | C1 | 37.2° | 24.0° |
| O2 | C3 | C2 | O3 | 81.1° | 142.6° |
| O2 | C3 | C2 | H9 | 153.9° | 94.7° |
| C3 | O2 | C9 | H13 | 105.7° | 78.3° |
| O2 | C9 | C10 | C1 | 118.9° | 115.4° |
| O2 | C9 | C10 | H13 | 119.9° | 122.4° |
| C9 | O2 | C3 | C2 | 16.9° | 40.5° |
| O2 | C9 | C1 | H13 | 117.0° | 118.9° |
| O2 | C9 | C1 | C2 | 33.2° | 24.0° |
| O2 | C9 | C1 | O1 | 153.8° | 142.6° |
| O2 | C9 | C1 | H1 | 83.0° | 94.7° |
| O2 | C9 | C10 | H2 | 48.8° | 170.3° |
| O2 | C9 | C10 | H3 | 168.8° | 50.4° |
| C9 | O2 | C3 | H10 | 133.4° | 78.3° |
| C10 | C9 | C1 | H13 | 121.4° | 122.2° |
| C10 | C9 | C1 | C2 | 154.7° | 142.8° |
| C10 | C9 | C1 | O1 | 84.7° | 98.5° |
| C10 | C9 | C1 | H1 | 38.5° | 24.1° |
| C9 | C10 | H2 | H3 | 120.1° | 120.0° |
| C3 | C2 | C1 | C9 | 41.8° | 0.0° |
| C3 | C2 | C1 | O3 | 117.7° | 118.6° |
| C3 | C2 | C1 | H9 | 116.7° | 118.8° |
| C3 | C2 | C1 | O1 | 158.6° | 118.6° |
| C3 | C2 | O3 | H9 | 124.0° | 122.8° |
| C3 | C2 | C1 | H1 | 74.3° | 118.8° |
| C3 | C2 | O3 | H17 | 180.0° | 176.1° |
| C9 | C1 | C2 | O1 | 116.8° | 118.6° |
| C9 | C1 | C2 | H1 | 116.1° | 118.8° |
| C9 | C1 | O1 | H1 | 122.1° | 122.8° |
| C9 | C1 | C2 | O3 | 75.9° | 118.7° |
| C1 | C9 | C10 | H2 | 70.1° | 55.0° |
| C1 | C9 | C10 | H3 | 49.9° | 65.0° |
| C9 | C1 | C2 | H9 | 158.5° | 118.8° |
| C9 | C1 | O1 | H16 | 180.0° | 176.1° |
| C2 | C1 | O1 | H1 | 126.2° | 122.6° |
| C1 | C2 | O3 | H9 | 124.7° | 122.6° |
| C1 | C2 | C3 | H10 | 154.6° | 94.9° |
| C2 | C1 | C9 | H13 | 83.9° | 95.0° |
| C2 | C1 | O1 | H16 | 68.4° | 61.5° |
| C1 | C2 | O3 | H17 | 68.7° | 61.5° |
| O1 | C1 | C2 | O3 | 40.9° | 0.0° |
| O1 | C1 | C2 | H9 | 84.8° | 122.6° |
| O1 | C1 | C9 | H13 | 36.7° | 23.7° |
| O3 | C2 | C1 | H1 | 168.0° | 122.6° |
| O3 | C2 | C3 | H10 | 36.3° | 23.8° |
| H1 | C1 | C2 | H9 | 42.3° | 0.0° |
| H1 | C1 | C9 | H13 | 159.9° | 146.4° |
| H1 | C1 | O1 | H16 | 57.9° | 61.1° |
| H2 | C10 | C9 | H13 | 168.7° | 67.3° |
| H3 | C10 | C9 | H13 | 71.3° | 172.8° |
| H4 | C11 | C12 | H5 | 2.7° | 144.9° |
| H4 | C11 | C12 | H6 | 143.6° | 0.0° |
| H4 | C11 | C13 | H7 | 2.6° | 0.0° |
| H4 | C11 | C13 | H8 | 143.6° | 145.0° |
| H5 | C12 | C13 | H7 | 0.0° | 145.0° |
| H5 | C12 | C13 | H8 | 141.0° | 0.0° |
| H6 | C12 | C13 | H7 | 141.0° | 0.0° |
| H6 | C12 | C13 | H8 | 0.0° | 145.0° |
| H9 | C2 | C3 | H10 | 88.7° | 146.5° |
| H9 | C2 | O3 | H17 | 56.0° | 61.1° |
