YHF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | P1 | doub | 1.48Å | 1.49Å | |
| O6 | P1 | sing | 1.61Å | 1.61Å | |
| O6 | C11 | sing | 1.43Å | 1.40Å | |
| P1 | O7 | sing | 1.61Å | 1.49Å | |
| P1 | O4 | sing | 1.61Å | 1.60Å | |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| C10 | O4 | sing | 1.43Å | 1.44Å | |
| C10 | C9 | sing | 1.53Å | 1.50Å | |
| C12 | C11 | sing | 1.55Å | 1.55Å | |
| C12 | C13 | sing | 1.55Å | 1.54Å | |
| C11 | C15 | sing | 1.54Å | 1.54Å | |
| C1 | C9 | sing | 1.54Å | 1.54Å | |
| C1 | C2 | sing | 1.55Å | 1.52Å | |
| C9 | O2 | sing | 1.44Å | 1.44Å | |
| C13 | C14 | sing | 1.54Å | 1.49Å | |
| C15 | C14 | sing | 1.54Å | 1.53Å | |
| C2 | O3 | sing | 1.43Å | 1.42Å | |
| C2 | C3 | sing | 1.55Å | 1.52Å | |
| O2 | C3 | sing | 1.44Å | 1.43Å | |
| C3 | N1 | sing | 1.46Å | 1.49Å | |
| C4 | N1 | sing | 1.36Å | 1.39Å | Aromatic |
| C4 | N2 | doub | 1.30Å | 1.33Å | Aromatic |
| N1 | C6 | sing | 1.37Å | 1.38Å | Aromatic |
| N2 | C5 | sing | 1.35Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| N3 | C7 | doub | 1.32Å | 1.33Å | Aromatic |
| C8 | N5 | sing | 1.38Å | 1.33Å | |
| C8 | N4 | doub | 1.33Å | 1.36Å | Aromatic |
| C7 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| 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 | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.08Å | 1.08Å | |
| C7 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| N5 | H18 | sing | 0.97Å | 1.00Å | |
| N5 | H19 | sing | 0.97Å | 1.00Å | |
| O1 | H20 | sing | 0.97Å | 0.95Å | |
| O3 | H21 | sing | 0.97Å | 0.95Å | |
| O7 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | P1 | O6 | 109.2° | 109.5° |
| O5 | P1 | O7 | 118.6° | 109.5° |
| O5 | P1 | O4 | 108.9° | 109.4° |
| P1 | O6 | C11 | 119.3° | 123.0° |
| O6 | P1 | O7 | 112.0° | 109.5° |
| O6 | P1 | O4 | 98.2° | 109.5° |
| O6 | C11 | C12 | 111.3° | 110.6° |
| O6 | C11 | C15 | 114.9° | 110.5° |
| O6 | C11 | H4 | 111.9° | 110.5° |
| O7 | P1 | O4 | 107.8° | 109.5° |
| P1 | O7 | H22 | 109.5° | 114.0° |
| P1 | O4 | C10 | 114.3° | 123.0° |
| O1 | C1 | C9 | 110.5° | 110.5° |
| O1 | C1 | C2 | 115.2° | 110.5° |
| O1 | C1 | H1 | 111.1° | 110.5° |
| C1 | O1 | H20 | 109.5° | 114.0° |
| O4 | C10 | C9 | 109.7° | 109.5° |
| O4 | C10 | H2 | 109.4° | 109.5° |
| O4 | C10 | H3 | 109.4° | 109.5° |
| C10 | C9 | C1 | 115.3° | 109.9° |
| C10 | C9 | O2 | 111.3° | 109.9° |
| C9 | C10 | H2 | 109.4° | 109.5° |
| C9 | C10 | H3 | 109.4° | 109.4° |
| C10 | C9 | H17 | 108.6° | 109.9° |
| C11 | C12 | C13 | 106.4° | 102.8° |
| C12 | C11 | C15 | 98.5° | 104.2° |
| C12 | C11 | H4 | 109.6° | 110.5° |
| C11 | C12 | H5 | 110.2° | 110.8° |
| C11 | C12 | H6 | 110.2° | 110.7° |
| C12 | C13 | C14 | 106.3° | 104.2° |
| C13 | C12 | H5 | 110.3° | 110.8° |
| C13 | C12 | H6 | 110.3° | 110.7° |
| C12 | C13 | H7 | 110.2° | 110.5° |
| C12 | C13 | H8 | 110.3° | 110.5° |
| C11 | C15 | C14 | 103.2° | 106.6° |
| C15 | C11 | H4 | 109.8° | 110.5° |
| C11 | C15 | H11 | 111.0° | 110.1° |
| C11 | C15 | H12 | 111.0° | 110.0° |
| C9 | C1 | C2 | 100.3° | 104.2° |
| C1 | C9 | O2 | 103.9° | 107.3° |
| C9 | C1 | H1 | 109.5° | 110.5° |
| C1 | C9 | H17 | 108.2° | 109.9° |
| C1 | C2 | O3 | 111.5° | 110.9° |
| C1 | C2 | C3 | 102.1° | 102.1° |
| C2 | C1 | H1 | 109.7° | 110.5° |
| C1 | C2 | H13 | 111.0° | 110.9° |
| C9 | O2 | C3 | 109.1° | 107.0° |
| O2 | C9 | H17 | 109.5° | 110.0° |
| C13 | C14 | C15 | 103.7° | 106.6° |
| C14 | C13 | H7 | 110.3° | 110.5° |
| C14 | C13 | H8 | 110.3° | 110.5° |
| C13 | C14 | H9 | 110.9° | 110.1° |
| C13 | C14 | H10 | 110.9° | 110.1° |
| C15 | C14 | H9 | 110.9° | 110.0° |
| C15 | C14 | H10 | 110.9° | 110.1° |
| C14 | C15 | H11 | 111.0° | 110.0° |
| C14 | C15 | H12 | 111.0° | 110.0° |
| O3 | C2 | C3 | 108.1° | 110.9° |
| O3 | C2 | H13 | 112.5° | 110.8° |
| C2 | O3 | H21 | 109.5° | 114.0° |
| C2 | C3 | O2 | 106.9° | 103.5° |
| C2 | C3 | N1 | 116.5° | 110.6° |
| C3 | C2 | H13 | 111.0° | 110.9° |
| C2 | C3 | H14 | 109.1° | 110.6° |
| O2 | C3 | N1 | 104.5° | 110.7° |
| O2 | C3 | H14 | 110.3° | 110.8° |
| C3 | N1 | C4 | 128.1° | 126.3° |
| C3 | N1 | C6 | 126.8° | 126.3° |
| N1 | C3 | H14 | 109.4° | 110.5° |
| N1 | C4 | N2 | 112.7° | 110.0° |
| C4 | N1 | C6 | 105.1° | 107.4° |
| N1 | C4 | H15 | 123.6° | 125.0° |
| C4 | N2 | C5 | 104.9° | 109.4° |
| N2 | C4 | H15 | 123.7° | 125.0° |
| N1 | C6 | C5 | 107.0° | 106.0° |
| N1 | C6 | N3 | 125.8° | 134.9° |
| N2 | C5 | C6 | 110.2° | 107.1° |
| N2 | C5 | C8 | 132.8° | 134.7° |
| C5 | C6 | N3 | 127.1° | 119.1° |
| C6 | C5 | C8 | 117.0° | 118.1° |
| C6 | N3 | C7 | 110.6° | 120.6° |
| C5 | C8 | N5 | 123.9° | 120.7° |
| C5 | C8 | N4 | 117.3° | 118.5° |
| N3 | C7 | N4 | 129.1° | 122.5° |
| N3 | C7 | H16 | 115.4° | 118.8° |
| N5 | C8 | N4 | 118.9° | 120.8° |
| C8 | N5 | H18 | 109.5° | 120.0° |
| C8 | N5 | H19 | 109.5° | 119.9° |
| C8 | N4 | C7 | 118.8° | 121.2° |
| N4 | C7 | H16 | 115.4° | 118.7° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H5 | C12 | H6 | 109.4° | 110.8° |
| H7 | C13 | H8 | 109.5° | 110.5° |
| H9 | C14 | H10 | 109.5° | 110.0° |
| H11 | C15 | H12 | 109.5° | 110.1° |
| H18 | N5 | H19 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | P1 | O6 | O7 | 133.5° | 120.0° |
| O5 | P1 | O6 | O4 | 113.4° | 120.0° |
| O5 | P1 | O6 | C11 | 148.0° | 55.0° |
| O5 | P1 | O7 | O4 | 124.3° | 120.0° |
| O5 | P1 | O4 | C10 | 67.7° | 55.0° |
| O5 | P1 | O7 | H22 | 0.0° | 180.0° |
| O6 | P1 | O7 | O4 | 107.0° | 120.0° |
| O6 | P1 | O4 | C10 | 45.9° | 175.0° |
| P1 | O6 | C11 | C12 | 170.5° | 125.2° |
| P1 | O6 | C11 | C15 | 59.6° | 120.0° |
| P1 | O6 | C11 | H4 | 66.4° | 2.5° |
| O6 | P1 | O7 | H22 | 128.7° | 60.0° |
| C11 | O6 | P1 | O7 | 14.5° | 65.0° |
| C11 | O6 | P1 | O4 | 98.6° | 175.0° |
| O6 | C11 | C12 | C15 | 121.1° | 118.7° |
| O6 | C11 | C12 | H4 | 124.3° | 122.7° |
| O6 | C11 | C12 | C13 | 155.4° | 156.6° |
| O6 | C11 | C15 | H4 | 127.1° | 122.5° |
| O6 | C11 | C15 | C14 | 164.4° | 142.4° |
| O6 | C11 | C12 | H5 | 85.0° | 85.0° |
| O6 | C11 | C12 | H6 | 35.9° | 38.3° |
| O6 | C11 | C15 | H11 | 45.4° | 23.1° |
| O6 | C11 | C15 | H12 | 76.6° | 98.3° |
| O7 | P1 | O4 | C10 | 162.3° | 65.0° |
| P1 | O4 | C10 | C9 | 173.1° | 180.0° |
| P1 | O4 | C10 | H2 | 66.9° | 60.0° |
| P1 | O4 | C10 | H3 | 53.1° | 60.0° |
| O4 | P1 | O7 | H22 | 124.3° | 60.0° |
| O1 | C1 | C9 | C10 | 76.1° | 119.9° |
| O1 | C1 | C9 | C2 | 122.0° | 118.7° |
| O1 | C1 | C9 | H1 | 122.7° | 122.6° |
| O1 | C1 | C2 | H1 | 126.2° | 122.6° |
| O1 | C1 | C9 | O2 | 161.8° | 120.7° |
| O1 | C1 | C2 | O3 | 42.6° | 20.4° |
| O1 | C1 | C2 | C3 | 157.8° | 97.8° |
| O1 | C1 | C2 | H13 | 83.8° | 144.0° |
| O1 | C1 | C9 | H17 | 45.6° | 1.1° |
| O4 | C10 | C9 | H2 | 120.0° | 120.0° |
| O4 | C10 | C9 | H3 | 120.0° | 120.0° |
| O4 | C10 | C9 | C1 | 176.2° | 175.0° |
| O4 | C10 | C9 | O2 | 65.8° | 67.2° |
| O4 | C10 | H2 | H3 | 119.9° | 120.0° |
| O4 | C10 | C9 | H17 | 54.7° | 54.0° |
| C10 | C9 | C1 | O2 | 122.0° | 119.4° |
| C10 | C9 | C1 | H17 | 121.7° | 121.0° |
| C10 | C9 | C1 | C2 | 161.9° | 121.5° |
| C10 | C9 | O2 | H17 | 120.0° | 121.1° |
| C10 | C9 | O2 | C3 | 149.6° | 145.9° |
| C10 | C9 | C1 | H1 | 46.6° | 2.8° |
| C9 | C10 | H2 | H3 | 119.9° | 120.0° |
| C11 | C12 | C13 | H5 | 119.5° | 118.4° |
| C11 | C12 | C13 | H6 | 119.5° | 118.3° |
| C12 | C11 | C15 | H4 | 114.5° | 118.6° |
| C11 | C12 | C13 | C14 | 10.2° | 37.9° |
| C12 | C11 | C15 | C14 | 46.1° | 23.6° |
| C11 | C12 | H5 | H6 | 121.4° | 123.3° |
| C11 | C12 | C13 | H7 | 109.3° | 80.8° |
| C11 | C12 | C13 | H8 | 129.7° | 156.7° |
| C12 | C11 | C15 | H11 | 73.0° | 95.7° |
| C12 | C11 | C15 | H12 | 165.0° | 142.8° |
| C13 | C12 | C11 | C15 | 34.4° | 37.9° |
| C12 | C13 | C14 | H7 | 119.5° | 118.7° |
| C12 | C13 | C14 | H8 | 119.5° | 118.7° |
| C12 | C13 | C14 | C15 | 18.9° | 23.6° |
| C13 | C12 | C11 | H4 | 80.2° | 80.7° |
| C13 | C12 | H5 | H6 | 121.4° | 123.3° |
| C12 | C13 | H7 | H8 | 121.5° | 122.6° |
| C12 | C13 | C14 | H9 | 100.2° | 142.8° |
| C12 | C13 | C14 | H10 | 137.9° | 95.7° |
| C11 | C15 | C14 | C13 | 41.5° | 0.0° |
| C11 | C15 | C14 | H11 | 119.0° | 119.3° |
| C11 | C15 | C14 | H12 | 119.0° | 119.3° |
| C15 | C11 | C12 | H5 | 153.9° | 156.3° |
| C15 | C11 | C12 | H6 | 85.2° | 80.4° |
| C11 | C15 | C14 | H9 | 77.6° | 119.3° |
| C11 | C15 | C14 | H10 | 160.6° | 119.3° |
| C11 | C15 | H11 | H12 | 122.9° | 121.4° |
| C9 | C1 | C2 | H1 | 115.1° | 118.7° |
| C1 | C9 | O2 | H17 | 115.3° | 119.5° |
| C9 | C1 | C2 | O3 | 76.1° | 139.1° |
| C9 | C1 | C2 | C3 | 39.2° | 20.9° |
| C1 | C9 | O2 | C3 | 24.9° | 26.5° |
| C1 | C9 | C10 | H2 | 63.8° | 55.0° |
| C1 | C9 | C10 | H3 | 56.2° | 65.0° |
| C9 | C1 | C2 | H13 | 157.6° | 97.4° |
| C9 | C1 | O1 | H20 | 180.0° | 180.0° |
| C2 | C1 | C9 | O2 | 39.8° | 2.0° |
| C1 | C2 | O3 | C3 | 111.4° | 112.7° |
| C1 | C2 | O3 | H13 | 125.5° | 123.6° |
| C1 | C2 | C3 | H13 | 118.4° | 118.2° |
| C1 | C2 | C3 | O2 | 25.8° | 37.0° |
| C1 | C2 | C3 | N1 | 90.5° | 155.5° |
| C1 | C2 | C3 | H14 | 145.0° | 81.7° |
| C2 | C1 | C9 | H17 | 76.4° | 117.5° |
| C2 | C1 | O1 | H20 | 67.2° | 65.3° |
| C1 | C2 | O3 | H21 | 180.0° | 61.5° |
| C9 | O2 | C3 | C2 | 0.5° | 40.1° |
| C9 | O2 | C3 | N1 | 123.5° | 158.6° |
| O2 | C9 | C1 | H1 | 75.5° | 116.6° |
| O2 | C9 | C10 | H2 | 54.2° | 172.8° |
| O2 | C9 | C10 | H3 | 174.2° | 52.8° |
| C9 | O2 | C3 | H14 | 119.0° | 78.5° |
| C13 | C14 | C15 | H9 | 119.1° | 119.3° |
| C13 | C14 | C15 | H10 | 119.1° | 119.3° |
| C14 | C13 | C12 | H5 | 129.7° | 156.3° |
| C14 | C13 | C12 | H6 | 109.4° | 80.3° |
| C14 | C13 | H7 | H8 | 121.5° | 122.6° |
| C13 | C14 | H9 | H10 | 122.7° | 121.4° |
| C13 | C14 | C15 | H11 | 77.5° | 119.3° |
| C13 | C14 | C15 | H12 | 160.5° | 119.3° |
| C14 | C15 | C11 | H4 | 68.5° | 95.1° |
| C15 | C14 | C13 | H7 | 138.3° | 95.1° |
| C15 | C14 | C13 | H8 | 100.6° | 142.3° |
| C15 | C14 | H9 | H10 | 122.7° | 121.4° |
| C14 | C15 | H11 | H12 | 122.9° | 121.4° |
| O3 | C2 | C3 | H13 | 123.9° | 123.6° |
| O3 | C2 | C3 | O2 | 91.9° | 155.2° |
| O3 | C2 | C3 | N1 | 151.8° | 86.3° |
| O3 | C2 | C1 | H1 | 168.8° | 102.2° |
| O3 | C2 | C3 | H14 | 27.3° | 36.5° |
| C2 | C3 | O2 | N1 | 124.1° | 118.5° |
| C2 | C3 | O2 | H14 | 118.4° | 118.5° |
| C2 | C3 | N1 | H14 | 124.3° | 122.8° |
| C2 | C3 | N1 | C4 | 107.5° | 95.0° |
| C2 | C3 | N1 | C6 | 71.9° | 85.0° |
| C3 | C2 | C1 | H1 | 76.0° | 139.6° |
| C3 | C2 | O3 | H21 | 68.6° | 174.2° |
| O2 | C3 | N1 | H14 | 118.1° | 123.1° |
| O2 | C3 | N1 | C4 | 10.2° | 19.1° |
| O2 | C3 | N1 | C6 | 170.5° | 161.0° |
| O2 | C3 | C2 | H13 | 144.2° | 81.2° |
| C3 | O2 | C9 | H17 | 90.4° | 92.9° |
| C3 | N1 | C4 | C6 | 179.4° | 180.0° |
| C3 | N1 | C4 | N2 | 179.7° | 180.0° |
| C3 | N1 | C6 | C5 | 179.7° | 180.0° |
| C3 | N1 | C6 | N3 | 0.4° | 0.0° |
| N1 | C3 | C2 | H13 | 27.8° | 37.4° |
| C3 | N1 | C4 | H15 | 0.3° | 0.3° |
| N1 | C4 | N2 | H15 | 180.0° | 179.7° |
| N1 | C4 | N2 | C5 | 0.2° | 0.1° |
| C4 | N1 | C6 | C5 | 0.3° | 0.0° |
| C4 | N1 | C6 | N3 | 179.9° | 180.0° |
| C4 | N1 | C3 | H14 | 128.3° | 142.2° |
| N2 | C4 | N1 | C6 | 0.3° | 0.0° |
| C4 | N2 | C5 | C6 | 0.0° | 0.0° |
| C4 | N2 | C5 | C8 | 179.9° | 180.0° |
| N1 | C6 | C5 | N2 | 0.2° | 0.0° |
| N1 | C6 | C5 | N3 | 179.9° | 180.0° |
| N1 | C6 | C5 | C8 | 179.9° | 180.0° |
| N1 | C6 | N3 | C7 | 179.9° | 180.0° |
| C6 | N1 | C3 | H14 | 52.4° | 37.9° |
| C6 | N1 | C4 | H15 | 179.7° | 179.7° |
| N2 | C5 | C6 | C8 | 180.0° | 180.0° |
| N2 | C5 | C6 | N3 | 180.0° | 180.0° |
| N2 | C5 | C8 | N5 | 0.0° | 0.0° |
| N2 | C5 | C8 | N4 | 179.9° | 180.0° |
| C5 | N2 | C4 | H15 | 179.8° | 179.8° |
| C5 | C6 | N3 | C7 | 0.1° | 0.0° |
| C6 | C5 | C8 | N5 | 180.0° | 180.0° |
| C6 | C5 | C8 | N4 | 0.0° | 0.0° |
| N3 | C6 | C5 | C8 | 0.0° | 0.0° |
| C6 | N3 | C7 | N4 | 0.1° | 0.0° |
| C6 | N3 | C7 | H16 | 179.9° | 180.0° |
| C5 | C8 | N5 | N4 | 179.9° | 180.0° |
| C5 | C8 | N4 | C7 | 0.0° | 0.1° |
| C5 | C8 | N5 | H18 | 179.9° | 0.0° |
| C5 | C8 | N5 | H19 | 60.1° | 180.0° |
| N3 | C7 | N4 | C8 | 0.0° | 0.1° |
| N3 | C7 | N4 | H16 | 180.0° | 179.9° |
| N5 | C8 | N4 | C7 | 180.0° | 179.9° |
| C8 | N5 | H18 | H19 | 120.0° | 180.0° |
| C8 | N4 | C7 | H16 | 180.0° | 180.0° |
| N4 | C8 | N5 | H18 | 0.0° | 180.0° |
| N4 | C8 | N5 | H19 | 120.0° | 0.0° |
| H1 | C1 | C2 | H13 | 42.4° | 21.4° |
| H1 | C1 | C9 | H17 | 168.3° | 123.8° |
| H1 | C1 | O1 | H20 | 58.3° | 57.3° |
| H2 | C10 | C9 | H17 | 174.7° | 66.0° |
| H3 | C10 | C9 | H17 | 65.3° | 174.0° |
| H4 | C11 | C12 | H5 | 39.3° | 37.7° |
| H4 | C11 | C12 | H6 | 160.2° | 161.0° |
| H4 | C11 | C15 | H11 | 172.5° | 145.6° |
| H4 | C11 | C15 | H12 | 50.5° | 24.2° |
| H5 | C12 | C13 | H7 | 10.2° | 37.6° |
| H5 | C12 | C13 | H8 | 110.8° | 85.0° |
| H6 | C12 | C13 | H7 | 131.1° | 160.9° |
| H6 | C12 | C13 | H8 | 10.1° | 38.4° |
| H7 | C13 | C14 | H9 | 19.3° | 24.2° |
| H7 | C13 | C14 | H10 | 102.6° | 145.6° |
| H8 | C13 | C14 | H9 | 140.3° | 98.4° |
| H8 | C13 | C14 | H10 | 18.4° | 23.0° |
| H9 | C14 | C15 | H11 | 163.5° | 121.4° |
| H9 | C14 | C15 | H12 | 41.4° | 0.0° |
| H10 | C14 | C15 | H11 | 41.6° | 0.0° |
| H10 | C14 | C15 | H12 | 80.5° | 121.4° |
| H13 | C2 | C3 | H14 | 96.6° | 160.2° |
| H13 | C2 | O3 | H21 | 54.5° | 62.1° |
