VHY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C03 | C04 | sing | 1.51Å | 1.53Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C04 | O05 | sing | 1.34Å | 1.41Å | |
| C04 | O20 | doub | 1.21Å | 1.18Å | |
| O05 | C06 | sing | 1.45Å | 1.40Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C09 | sing | 1.51Å | 1.52Å | |
| C06 | C07 | sing | 1.53Å | 1.53Å | |
| C09 | O13 | doub | 1.21Å | 1.18Å | |
| C09 | O08 | sing | 1.34Å | 1.40Å | |
| C07 | O08 | sing | 1.45Å | 1.40Å | |
| C07 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | O15 | sing | 1.43Å | 1.41Å | |
| O15 | P16 | sing | 1.61Å | 1.67Å | |
| P16 | O17 | doub | 1.48Å | 1.51Å | |
| P16 | O19 | sing | 1.61Å | 1.52Å | |
| P16 | O18 | sing | 1.61Å | 1.52Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| O18 | H20 | sing | 0.97Å | 0.95Å | |
| O19 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 114.3° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.4° |
| C02 | C01 | H2 | 109.5° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 108.2° | 109.5° |
| C01 | C02 | H5 | 108.2° | 109.5° |
| C02 | C03 | C04 | 113.0° | 109.5° |
| C03 | C02 | H4 | 108.2° | 109.5° |
| C03 | C02 | H5 | 108.2° | 109.4° |
| C02 | C03 | H6 | 108.6° | 109.5° |
| C02 | C03 | H7 | 108.6° | 109.5° |
| C03 | C04 | O05 | 121.4° | 120.0° |
| C03 | C04 | O20 | 118.1° | 120.0° |
| C04 | C03 | H6 | 108.6° | 109.4° |
| C04 | C03 | H7 | 108.6° | 109.4° |
| C12 | C11 | C10 | 111.9° | 109.5° |
| C12 | C11 | H13 | 108.9° | 109.5° |
| C12 | C11 | H14 | 108.9° | 109.5° |
| C11 | C12 | H15 | 109.5° | 109.5° |
| C11 | C12 | H16 | 109.5° | 109.4° |
| C11 | C12 | H17 | 109.5° | 109.4° |
| O05 | C04 | O20 | 120.4° | 120.0° |
| C04 | O05 | C06 | 114.3° | 117.0° |
| O05 | C06 | C07 | 110.3° | 109.5° |
| O05 | C06 | H8 | 109.3° | 109.5° |
| O05 | C06 | H9 | 109.3° | 109.5° |
| C11 | C10 | C09 | 113.9° | 109.5° |
| C11 | C10 | H11 | 108.3° | 109.5° |
| C11 | C10 | H12 | 108.4° | 109.5° |
| C10 | C11 | H13 | 108.8° | 109.5° |
| C10 | C11 | H14 | 108.8° | 109.5° |
| C10 | C09 | O13 | 119.4° | 120.0° |
| C10 | C09 | O08 | 121.2° | 120.0° |
| C09 | C10 | H11 | 108.4° | 109.5° |
| C09 | C10 | H12 | 108.4° | 109.4° |
| C06 | C07 | O08 | 110.7° | 109.4° |
| C06 | C07 | C14 | 107.6° | 109.5° |
| C07 | C06 | H8 | 109.3° | 109.4° |
| C07 | C06 | H9 | 109.3° | 109.5° |
| C06 | C07 | H10 | 109.1° | 109.4° |
| O13 | C09 | O08 | 119.4° | 120.0° |
| C09 | O08 | C07 | 116.3° | 117.0° |
| O08 | C07 | C14 | 109.1° | 109.5° |
| O08 | C07 | H10 | 111.0° | 109.5° |
| C07 | C14 | O15 | 108.8° | 109.5° |
| C14 | C07 | H10 | 109.2° | 109.5° |
| C07 | C14 | H18 | 109.6° | 109.5° |
| C07 | C14 | H19 | 109.6° | 109.5° |
| C14 | O15 | P16 | 118.3° | 123.0° |
| O15 | C14 | H18 | 109.6° | 109.5° |
| O15 | C14 | H19 | 109.6° | 109.5° |
| O15 | P16 | O17 | 109.2° | 109.5° |
| O15 | P16 | O19 | 108.5° | 109.5° |
| O15 | P16 | O18 | 111.5° | 109.5° |
| O17 | P16 | O19 | 109.9° | 109.4° |
| O17 | P16 | O18 | 107.0° | 109.5° |
| O19 | P16 | O18 | 110.7° | 109.5° |
| P16 | O19 | H21 | 109.5° | 114.0° |
| P16 | O18 | H20 | 109.5° | 113.9° |
| H1 | C01 | H2 | 109.4° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C02 | H5 | 109.5° | 109.4° |
| H6 | C03 | H7 | 109.5° | 109.5° |
| H8 | C06 | H9 | 109.4° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.4° |
| H13 | C11 | H14 | 109.5° | 109.4° |
| H15 | C12 | H16 | 109.4° | 109.5° |
| H15 | C12 | H17 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.5° |
| H18 | C14 | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H4 | 120.7° | 120.1° |
| C01 | C02 | C03 | H5 | 120.7° | 120.0° |
| C01 | C02 | C03 | C04 | 77.0° | 180.0° |
| C02 | C01 | H1 | H2 | 120.0° | 119.9° |
| C02 | C01 | H1 | H3 | 120.0° | 120.1° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | H4 | H5 | 117.8° | 120.0° |
| C01 | C02 | C03 | H6 | 162.5° | 60.0° |
| C01 | C02 | C03 | H7 | 43.6° | 60.1° |
| C02 | C03 | C04 | H6 | 120.5° | 120.1° |
| C02 | C03 | C04 | H7 | 120.5° | 120.0° |
| C02 | C03 | C04 | O05 | 172.5° | 180.0° |
| C02 | C03 | C04 | O20 | 8.3° | 0.1° |
| C03 | C02 | C01 | H1 | 180.0° | 180.0° |
| C03 | C02 | C01 | H2 | 60.0° | 60.1° |
| C03 | C02 | C01 | H3 | 60.0° | 60.0° |
| C03 | C02 | H4 | H5 | 117.8° | 119.9° |
| C02 | C03 | H6 | H7 | 118.4° | 120.1° |
| C03 | C04 | O05 | O20 | 179.3° | 179.9° |
| C03 | C04 | O05 | C06 | 139.7° | 180.0° |
| C04 | C03 | C02 | H4 | 43.7° | 59.9° |
| C04 | C03 | C02 | H5 | 162.3° | 60.0° |
| C04 | C03 | H6 | H7 | 118.4° | 119.9° |
| C12 | C11 | C10 | H13 | 120.4° | 120.0° |
| C12 | C11 | C10 | H14 | 120.4° | 120.0° |
| C12 | C11 | C10 | C09 | 91.8° | 180.0° |
| C12 | C11 | C10 | H11 | 147.6° | 60.0° |
| C12 | C11 | C10 | H12 | 28.9° | 60.0° |
| C12 | C11 | H13 | H14 | 118.9° | 120.0° |
| C11 | C12 | H15 | H16 | 120.0° | 120.0° |
| C11 | C12 | H15 | H17 | 120.0° | 120.0° |
| C11 | C12 | H16 | H17 | 120.0° | 119.9° |
| C04 | O05 | C06 | C07 | 56.5° | 180.0° |
| O05 | C04 | C03 | H6 | 51.9° | 60.0° |
| O05 | C04 | C03 | H7 | 67.0° | 60.0° |
| C04 | O05 | C06 | H8 | 176.7° | 60.0° |
| C04 | O05 | C06 | H9 | 63.6° | 60.0° |
| O20 | C04 | O05 | C06 | 41.0° | 0.1° |
| O20 | C04 | C03 | H6 | 128.8° | 120.0° |
| O20 | C04 | C03 | H7 | 112.2° | 120.1° |
| O05 | C06 | C07 | H8 | 120.1° | 120.0° |
| O05 | C06 | C07 | H9 | 120.1° | 120.0° |
| O05 | C06 | C07 | O08 | 101.5° | 65.0° |
| O05 | C06 | C07 | C14 | 139.3° | 55.0° |
| O05 | C06 | H8 | H9 | 119.6° | 120.0° |
| O05 | C06 | C07 | H10 | 20.9° | 175.0° |
| C11 | C10 | C09 | H11 | 120.6° | 120.0° |
| C11 | C10 | C09 | H12 | 120.6° | 120.0° |
| C11 | C10 | C09 | O13 | 25.9° | 0.0° |
| C11 | C10 | C09 | O08 | 152.9° | 179.9° |
| C11 | C10 | H11 | H12 | 118.0° | 120.0° |
| C10 | C11 | H13 | H14 | 118.8° | 120.0° |
| C10 | C11 | C12 | H15 | 180.0° | 180.0° |
| C10 | C11 | C12 | H16 | 60.0° | 60.0° |
| C10 | C11 | C12 | H17 | 60.0° | 59.9° |
| C10 | C09 | O13 | O08 | 178.9° | 179.9° |
| C10 | C09 | O08 | C07 | 96.4° | 180.0° |
| C09 | C10 | H11 | H12 | 118.0° | 119.9° |
| C09 | C10 | C11 | H13 | 28.6° | 60.0° |
| C09 | C10 | C11 | H14 | 147.9° | 60.0° |
| C06 | C07 | O08 | C09 | 97.5° | 150.1° |
| C06 | C07 | O08 | C14 | 118.3° | 120.0° |
| C06 | C07 | O08 | H10 | 121.3° | 120.0° |
| C06 | C07 | C14 | H10 | 118.3° | 120.0° |
| C06 | C07 | C14 | O15 | 77.5° | 55.0° |
| C07 | C06 | H8 | H9 | 119.6° | 120.0° |
| C06 | C07 | C14 | H18 | 42.4° | 65.0° |
| C06 | C07 | C14 | H19 | 162.6° | 175.0° |
| O13 | C09 | O08 | C07 | 84.7° | 0.1° |
| O13 | C09 | C10 | H11 | 146.5° | 120.0° |
| O13 | C09 | C10 | H12 | 94.7° | 120.1° |
| C09 | O08 | C07 | C14 | 144.2° | 90.0° |
| C09 | O08 | C07 | H10 | 23.8° | 30.1° |
| O08 | C09 | C10 | H11 | 32.3° | 59.9° |
| O08 | C09 | C10 | H12 | 86.4° | 60.0° |
| O08 | C07 | C14 | H10 | 121.5° | 120.1° |
| O08 | C07 | C14 | O15 | 42.7° | 65.0° |
| O08 | C07 | C06 | H8 | 18.6° | 55.0° |
| O08 | C07 | C06 | H9 | 138.4° | 175.0° |
| O08 | C07 | C14 | H18 | 162.6° | 175.0° |
| O08 | C07 | C14 | H19 | 77.2° | 55.1° |
| C07 | C14 | O15 | H18 | 119.9° | 120.0° |
| C07 | C14 | O15 | H19 | 119.9° | 120.0° |
| C07 | C14 | O15 | P16 | 159.6° | 180.0° |
| C14 | C07 | C06 | H8 | 100.6° | 175.0° |
| C14 | C07 | C06 | H9 | 19.1° | 65.0° |
| C07 | C14 | H18 | H19 | 120.3° | 120.0° |
| C14 | O15 | P16 | O17 | 62.1° | 55.0° |
| C14 | O15 | P16 | O19 | 57.7° | 175.0° |
| C14 | O15 | P16 | O18 | 179.9° | 65.0° |
| O15 | C14 | C07 | H10 | 164.1° | 175.0° |
| O15 | C14 | H18 | H19 | 120.3° | 120.0° |
| O15 | P16 | O17 | O19 | 118.9° | 120.0° |
| O15 | P16 | O17 | O18 | 120.9° | 120.0° |
| O15 | P16 | O19 | O18 | 122.7° | 120.0° |
| P16 | O15 | C14 | H18 | 80.5° | 60.0° |
| P16 | O15 | C14 | H19 | 39.7° | 60.0° |
| O15 | P16 | O18 | H20 | 119.4° | 60.0° |
| O15 | P16 | O19 | H21 | 119.3° | 180.0° |
| O17 | P16 | O19 | O18 | 118.0° | 120.0° |
| O17 | P16 | O18 | H20 | 0.0° | 180.0° |
| O17 | P16 | O19 | H21 | 0.0° | 60.0° |
| O19 | P16 | O18 | H20 | 119.7° | 60.0° |
| O18 | P16 | O19 | H21 | 118.0° | 60.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H1 | C01 | C02 | H4 | 59.3° | 59.9° |
| H1 | C01 | C02 | H5 | 59.3° | 60.1° |
| H2 | C01 | C02 | H4 | 60.7° | 60.0° |
| H2 | C01 | C02 | H5 | 179.3° | 180.0° |
| H3 | C01 | C02 | H4 | 179.3° | 180.0° |
| H3 | C01 | C02 | H5 | 60.7° | 60.0° |
| H4 | C02 | C03 | H6 | 76.8° | 179.9° |
| H4 | C02 | C03 | H7 | 164.3° | 60.0° |
| H5 | C02 | C03 | H6 | 41.8° | 60.0° |
| H5 | C02 | C03 | H7 | 77.1° | 179.9° |
| H8 | C06 | C07 | H10 | 141.1° | 65.0° |
| H9 | C06 | C07 | H10 | 99.2° | 55.0° |
| H10 | C07 | C14 | H18 | 75.9° | 55.0° |
| H10 | C07 | C14 | H19 | 44.2° | 65.0° |
| H11 | C10 | C11 | H13 | 92.0° | 180.0° |
| H11 | C10 | C11 | H14 | 27.2° | 60.0° |
| H12 | C10 | C11 | H13 | 149.3° | 60.0° |
| H12 | C10 | C11 | H14 | 91.5° | 180.0° |
| H13 | C11 | C12 | H15 | 59.6° | 59.9° |
| H13 | C11 | C12 | H16 | 60.4° | 180.0° |
| H13 | C11 | C12 | H17 | 179.6° | 60.1° |
| H14 | C11 | C12 | H15 | 59.7° | 60.0° |
| H14 | C11 | C12 | H16 | 179.7° | 60.0° |
| H14 | C11 | C12 | H17 | 60.4° | 180.0° |
| H15 | C12 | H16 | H17 | 120.0° | 120.1° |
