HY4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | P13 | sing | 1.82Å | 1.80Å | |
| C3 | C2 | sing | 1.53Å | 1.50Å | |
| P13 | O11 | doub | 1.48Å | 1.51Å | |
| P13 | O5 | sing | 1.61Å | 1.65Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| O5 | C6 | sing | 1.43Å | 1.43Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C7 | O50 | sing | 1.43Å | 1.43Å | |
| O9 | C8 | sing | 1.43Å | 1.46Å | |
| O9 | C26 | sing | 1.43Å | 1.46Å | |
| C29 | C28 | sing | 1.53Å | 1.53Å | |
| O50 | C33 | sing | 1.43Å | 1.45Å | |
| C26 | C27 | sing | 1.53Å | 1.55Å | |
| C28 | C27 | sing | 1.53Å | 1.53Å | |
| C33 | C30 | sing | 1.53Å | 1.54Å | |
| C30 | C31 | sing | 1.53Å | 1.53Å | |
| C31 | C32 | sing | 1.53Å | 1.52Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C33 | H12 | sing | 1.09Å | 1.10Å | |
| C33 | H13 | sing | 1.09Å | 1.10Å | |
| C30 | H14 | sing | 1.09Å | 1.10Å | |
| C30 | H15 | sing | 1.09Å | 1.10Å | |
| C31 | H16 | sing | 1.09Å | 1.10Å | |
| C31 | H17 | sing | 1.09Å | 1.10Å | |
| C32 | H18 | sing | 1.09Å | 1.10Å | |
| C32 | H19 | sing | 1.09Å | 1.10Å | |
| C32 | H20 | sing | 1.09Å | 1.10Å | |
| C8 | H21 | sing | 1.09Å | 1.10Å | |
| C8 | H22 | sing | 1.09Å | 1.10Å | |
| C26 | H23 | sing | 1.09Å | 1.10Å | |
| C26 | H24 | sing | 1.09Å | 1.10Å | |
| C27 | H25 | sing | 1.09Å | 1.10Å | |
| C27 | H26 | sing | 1.09Å | 1.10Å | |
| C28 | H27 | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H30 | sing | 1.09Å | 1.10Å | |
| C29 | H31 | sing | 1.09Å | 1.10Å | |
| P13 | O14 | sing | 1.61Å | 29.44Å | |
| O14 | H1 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| P13 | C3 | C2 | 112.0° | 109.5° |
| C3 | P13 | O11 | 116.2° | 109.5° |
| C3 | P13 | O5 | 106.7° | 109.5° |
| P13 | C3 | H2 | 108.8° | 109.4° |
| P13 | C3 | H3 | 108.8° | 109.4° |
| C3 | P13 | O14 | 45.8° | 109.5° |
| C3 | C2 | C1 | 109.6° | 109.5° |
| C2 | C3 | H2 | 108.9° | 109.5° |
| C2 | C3 | H3 | 108.8° | 109.5° |
| C3 | C2 | H4 | 109.5° | 109.5° |
| C3 | C2 | H5 | 109.5° | 109.5° |
| O11 | P13 | O5 | 117.6° | 109.4° |
| O11 | P13 | O14 | 72.5° | 109.5° |
| P13 | O5 | C6 | 132.9° | 123.0° |
| O5 | P13 | O14 | 144.2° | 109.5° |
| C1 | C2 | H4 | 109.4° | 109.5° |
| C1 | C2 | H5 | 109.4° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.4° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| O5 | C6 | C7 | 108.2° | 109.5° |
| O5 | C6 | H9 | 109.8° | 109.4° |
| O5 | C6 | H10 | 109.8° | 109.5° |
| C6 | C7 | C8 | 112.7° | 109.5° |
| C6 | C7 | O50 | 106.3° | 109.4° |
| C7 | C6 | H9 | 109.8° | 109.5° |
| C7 | C6 | H10 | 109.8° | 109.5° |
| C6 | C7 | H11 | 106.8° | 109.5° |
| C8 | C7 | O50 | 115.7° | 109.5° |
| C7 | C8 | O9 | 115.3° | 109.5° |
| C8 | C7 | H11 | 106.7° | 109.4° |
| C7 | C8 | H21 | 108.0° | 109.5° |
| C7 | C8 | H22 | 108.0° | 109.4° |
| C7 | O50 | C33 | 121.3° | 114.0° |
| O50 | C7 | H11 | 108.2° | 109.5° |
| C8 | O9 | C26 | 121.2° | 114.0° |
| O9 | C8 | H21 | 108.0° | 109.5° |
| O9 | C8 | H22 | 108.0° | 109.5° |
| O9 | C26 | C27 | 115.1° | 109.5° |
| O9 | C26 | H23 | 108.1° | 109.4° |
| O9 | C26 | H24 | 108.0° | 109.5° |
| C29 | C28 | C27 | 113.6° | 109.5° |
| C29 | C28 | H27 | 108.4° | 109.5° |
| C29 | C28 | H28 | 108.4° | 109.5° |
| C28 | C29 | H29 | 109.5° | 109.5° |
| C28 | C29 | H30 | 109.5° | 109.4° |
| C28 | C29 | H31 | 109.4° | 109.5° |
| O50 | C33 | C30 | 117.7° | 109.4° |
| O50 | C33 | H12 | 107.4° | 109.4° |
| O50 | C33 | H13 | 107.4° | 109.5° |
| C26 | C27 | C28 | 114.0° | 109.5° |
| C27 | C26 | H23 | 108.0° | 109.5° |
| C27 | C26 | H24 | 108.1° | 109.5° |
| C26 | C27 | H25 | 108.3° | 109.4° |
| C26 | C27 | H26 | 108.3° | 109.5° |
| C28 | C27 | H25 | 108.3° | 109.5° |
| C28 | C27 | H26 | 108.4° | 109.5° |
| C27 | C28 | H27 | 108.4° | 109.4° |
| C27 | C28 | H28 | 108.4° | 109.5° |
| C33 | C30 | C31 | 115.0° | 109.4° |
| C30 | C33 | H12 | 107.4° | 109.5° |
| C30 | C33 | H13 | 107.4° | 109.5° |
| C33 | C30 | H14 | 108.1° | 109.4° |
| C33 | C30 | H15 | 108.1° | 109.5° |
| C30 | C31 | C32 | 114.7° | 109.4° |
| C31 | C30 | H14 | 108.1° | 109.5° |
| C31 | C30 | H15 | 108.1° | 109.5° |
| C30 | C31 | H16 | 108.1° | 109.5° |
| C30 | C31 | H17 | 108.1° | 109.5° |
| C32 | C31 | H16 | 108.2° | 109.4° |
| C32 | C31 | H17 | 108.1° | 109.5° |
| C31 | C32 | H18 | 109.5° | 109.5° |
| C31 | C32 | H19 | 109.5° | 109.5° |
| C31 | C32 | H20 | 109.5° | 109.5° |
| H2 | C3 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.4° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.4° |
| H6 | C1 | H8 | 109.4° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.4° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| H12 | C33 | H13 | 109.5° | 109.5° |
| H14 | C30 | H15 | 109.5° | 109.5° |
| H16 | C31 | H17 | 109.5° | 109.5° |
| H18 | C32 | H19 | 109.5° | 109.5° |
| H18 | C32 | H20 | 109.5° | 109.4° |
| H19 | C32 | H20 | 109.5° | 109.4° |
| H21 | C8 | H22 | 109.5° | 109.4° |
| H23 | C26 | H24 | 109.5° | 109.5° |
| H25 | C27 | H26 | 109.5° | 109.5° |
| H27 | C28 | H28 | 109.5° | 109.5° |
| H29 | C29 | H30 | 109.5° | 109.5° |
| H29 | C29 | H31 | 109.5° | 109.5° |
| H30 | C29 | H31 | 109.5° | 109.5° |
| P13 | O14 | H1 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| P13 | C3 | C2 | H2 | 120.4° | 120.0° |
| P13 | C3 | C2 | H3 | 120.4° | 120.0° |
| C3 | P13 | O11 | O5 | 128.2° | 120.0° |
| C3 | P13 | O11 | O14 | 14.4° | 120.0° |
| C3 | P13 | O5 | O14 | 34.2° | 120.0° |
| P13 | C3 | C2 | C1 | 157.7° | 180.0° |
| C3 | P13 | O5 | C6 | 134.9° | 175.0° |
| P13 | C3 | H2 | H3 | 118.9° | 119.9° |
| P13 | C3 | C2 | H4 | 82.3° | 60.0° |
| P13 | C3 | C2 | H5 | 37.7° | 60.0° |
| C3 | P13 | O14 | H1 | 90.0° | 60.1° |
| C2 | C3 | P13 | O11 | 29.4° | 55.0° |
| C2 | C3 | P13 | O5 | 104.0° | 175.0° |
| C3 | C2 | C1 | H4 | 120.0° | 120.0° |
| C3 | C2 | C1 | H5 | 120.0° | 120.0° |
| C2 | C3 | H2 | H3 | 118.9° | 120.1° |
| C3 | C2 | H4 | H5 | 120.0° | 120.0° |
| C3 | C2 | C1 | H6 | 180.0° | 179.9° |
| C3 | C2 | C1 | H7 | 60.0° | 60.0° |
| C3 | C2 | C1 | H8 | 60.0° | 60.0° |
| C2 | C3 | P13 | O14 | 48.7° | 65.0° |
| O11 | P13 | O5 | O14 | 98.4° | 120.0° |
| O11 | P13 | O5 | C6 | 2.3° | 55.0° |
| O11 | P13 | C3 | H2 | 149.7° | 175.1° |
| O11 | P13 | C3 | H3 | 91.0° | 65.0° |
| O11 | P13 | O14 | H1 | 90.0° | 180.0° |
| P13 | O5 | C6 | C7 | 138.3° | 180.0° |
| O5 | P13 | C3 | H2 | 16.4° | 65.0° |
| O5 | P13 | C3 | H3 | 135.6° | 55.0° |
| P13 | O5 | C6 | H9 | 18.5° | 60.0° |
| P13 | O5 | C6 | H10 | 101.9° | 60.0° |
| O5 | P13 | O14 | H1 | 90.0° | 60.0° |
| C1 | C2 | C3 | H2 | 37.3° | 60.0° |
| C1 | C2 | C3 | H3 | 82.0° | 60.0° |
| C1 | C2 | H4 | H5 | 119.9° | 120.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H8 | 120.0° | 120.1° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| O5 | C6 | C7 | H9 | 119.8° | 120.0° |
| O5 | C6 | C7 | H10 | 119.8° | 120.0° |
| O5 | C6 | C7 | C8 | 62.2° | 175.0° |
| O5 | C6 | C7 | O50 | 170.1° | 65.0° |
| O5 | C6 | H9 | H10 | 120.6° | 120.0° |
| O5 | C6 | C7 | H11 | 54.8° | 55.0° |
| C6 | O5 | P13 | O14 | 100.7° | 65.0° |
| C6 | C7 | C8 | O50 | 122.6° | 120.0° |
| C6 | C7 | C8 | H11 | 117.0° | 120.0° |
| C6 | C7 | O50 | H11 | 114.4° | 120.0° |
| C6 | C7 | C8 | O9 | 105.1° | 175.0° |
| C6 | C7 | O50 | C33 | 151.0° | 150.0° |
| C7 | C6 | H9 | H10 | 120.6° | 120.0° |
| C6 | C7 | C8 | H21 | 15.8° | 55.0° |
| C6 | C7 | C8 | H22 | 134.1° | 65.0° |
| C8 | C7 | O50 | H11 | 119.6° | 120.0° |
| C7 | C8 | O9 | H21 | 120.9° | 120.0° |
| C7 | C8 | O9 | H22 | 120.8° | 120.0° |
| C7 | C8 | O9 | C26 | 103.1° | 180.0° |
| C8 | C7 | O50 | C33 | 25.1° | 90.0° |
| C8 | C7 | C6 | H9 | 57.6° | 55.0° |
| C8 | C7 | C6 | H10 | 178.0° | 65.0° |
| C7 | C8 | H21 | H22 | 117.3° | 120.0° |
| O50 | C7 | C8 | O9 | 132.3° | 65.0° |
| C7 | O50 | C33 | C30 | 55.7° | 180.0° |
| O50 | C7 | C6 | H9 | 70.1° | 175.0° |
| O50 | C7 | C6 | H10 | 50.3° | 55.0° |
| C7 | O50 | C33 | H12 | 65.5° | 60.0° |
| C7 | O50 | C33 | H13 | 176.9° | 60.0° |
| O50 | C7 | C8 | H21 | 106.8° | 175.0° |
| O50 | C7 | C8 | H22 | 11.5° | 55.0° |
| C8 | O9 | C26 | C27 | 67.5° | 180.0° |
| O9 | C8 | C7 | H11 | 11.9° | 55.0° |
| O9 | C8 | H21 | H22 | 117.3° | 120.0° |
| C8 | O9 | C26 | H23 | 53.3° | 60.0° |
| C8 | O9 | C26 | H24 | 171.7° | 60.0° |
| O9 | C26 | C27 | H23 | 120.8° | 120.0° |
| O9 | C26 | C27 | H24 | 120.8° | 120.0° |
| O9 | C26 | C27 | C28 | 99.9° | 180.0° |
| C26 | O9 | C8 | H21 | 136.0° | 60.0° |
| C26 | O9 | C8 | H22 | 17.7° | 60.0° |
| O9 | C26 | H23 | H24 | 117.4° | 120.0° |
| O9 | C26 | C27 | H25 | 20.8° | 60.0° |
| O9 | C26 | C27 | H26 | 139.5° | 60.0° |
| C29 | C28 | C27 | C26 | 39.3° | NaN° |
| C29 | C28 | C27 | H27 | 120.6° | 120.0° |
| C29 | C28 | C27 | H28 | 120.6° | 120.0° |
| C29 | C28 | C27 | H25 | 81.4° | 60.0° |
| C29 | C28 | C27 | H26 | 160.0° | 60.0° |
| C29 | C28 | H27 | H28 | 118.1° | 120.0° |
| C28 | C29 | H29 | H30 | 120.0° | 120.0° |
| C28 | C29 | H29 | H31 | 120.0° | 120.0° |
| C28 | C29 | H30 | H31 | 120.0° | 120.0° |
| O50 | C33 | C30 | H12 | 121.2° | 119.9° |
| O50 | C33 | C30 | H13 | 121.2° | 120.0° |
| O50 | C33 | C30 | C31 | 164.2° | 180.0° |
| C33 | O50 | C7 | H11 | 94.6° | 30.0° |
| O50 | C33 | H12 | H13 | 116.3° | 120.0° |
| O50 | C33 | C30 | H14 | 43.4° | 60.0° |
| O50 | C33 | C30 | H15 | 75.0° | 60.0° |
| C26 | C27 | C28 | H25 | 120.7° | 120.0° |
| C26 | C27 | C28 | H26 | 120.7° | 120.0° |
| C27 | C26 | H23 | H24 | 117.5° | 120.0° |
| C26 | C27 | H25 | H26 | 118.0° | 120.0° |
| C26 | C27 | C28 | H27 | 81.3° | 60.0° |
| C26 | C27 | C28 | H28 | 159.9° | 60.0° |
| C28 | C27 | C26 | H23 | 139.3° | 60.0° |
| C28 | C27 | C26 | H24 | 20.9° | 60.0° |
| C28 | C27 | H25 | H26 | 118.0° | 120.0° |
| C27 | C28 | H27 | H28 | 118.1° | 120.0° |
| C27 | C28 | C29 | H29 | 180.0° | 180.0° |
| C27 | C28 | C29 | H30 | 60.0° | 60.0° |
| C27 | C28 | C29 | H31 | 60.0° | 60.0° |
| C33 | C30 | C31 | H14 | 120.8° | 120.0° |
| C33 | C30 | C31 | H15 | 120.8° | 120.0° |
| C33 | C30 | C31 | C32 | 95.7° | NaN° |
| C30 | C33 | H12 | H13 | 116.3° | 120.1° |
| C33 | C30 | H14 | H15 | 117.5° | 120.0° |
| C33 | C30 | C31 | H16 | 143.5° | 60.0° |
| C33 | C30 | C31 | H17 | 25.0° | 60.0° |
| C30 | C31 | C32 | H16 | 120.8° | 120.0° |
| C30 | C31 | C32 | H17 | 120.7° | 120.0° |
| C31 | C30 | C33 | H12 | 74.7° | 60.1° |
| C31 | C30 | C33 | H13 | 43.0° | 60.0° |
| C31 | C30 | H14 | H15 | 117.5° | 120.1° |
| C30 | C31 | H16 | H17 | 117.6° | 120.1° |
| C30 | C31 | C32 | H18 | 180.0° | 60.1° |
| C30 | C31 | C32 | H19 | 60.0° | 60.0° |
| C30 | C31 | C32 | H20 | 60.0° | 180.0° |
| C32 | C31 | C30 | H14 | 25.1° | 60.0° |
| C32 | C31 | C30 | H15 | 143.5° | 60.0° |
| C32 | C31 | H16 | H17 | 117.6° | 120.0° |
| C31 | C32 | H18 | H19 | 120.0° | 120.1° |
| C31 | C32 | H18 | H20 | 120.0° | 120.0° |
| C31 | C32 | H19 | H20 | 120.0° | 120.0° |
| H2 | C3 | C2 | H4 | 157.3° | 180.0° |
| H2 | C3 | C2 | H5 | 82.7° | 60.0° |
| H2 | C3 | P13 | O14 | 169.1° | 55.1° |
| H3 | C3 | C2 | H4 | 38.1° | 60.0° |
| H3 | C3 | C2 | H5 | 158.0° | 180.0° |
| H3 | C3 | P13 | O14 | 71.6° | 175.0° |
| H4 | C2 | C1 | H6 | 59.9° | 60.1° |
| H4 | C2 | C1 | H7 | 180.0° | 180.0° |
| H4 | C2 | C1 | H8 | 60.0° | 60.0° |
| H5 | C2 | C1 | H6 | 60.0° | 60.0° |
| H5 | C2 | C1 | H7 | 60.0° | 60.0° |
| H5 | C2 | C1 | H8 | 179.9° | 180.0° |
| H6 | C1 | H7 | H8 | 120.0° | 120.0° |
| H9 | C6 | C7 | H11 | 174.6° | 65.0° |
| H10 | C6 | C7 | H11 | 65.0° | 175.0° |
| H11 | C7 | C8 | H21 | 132.7° | 65.0° |
| H11 | C7 | C8 | H22 | 109.0° | 175.0° |
| H12 | C33 | C30 | H14 | 164.5° | 179.9° |
| H12 | C33 | C30 | H15 | 46.1° | 60.0° |
| H13 | C33 | C30 | H14 | 77.8° | 60.0° |
| H13 | C33 | C30 | H15 | 163.8° | 180.0° |
| H14 | C30 | C31 | H16 | 95.7° | 180.0° |
| H14 | C30 | C31 | H17 | 145.8° | 59.9° |
| H15 | C30 | C31 | H16 | 22.7° | 59.9° |
| H15 | C30 | C31 | H17 | 95.8° | 180.0° |
| H16 | C31 | C32 | H18 | 59.2° | 179.9° |
| H16 | C31 | C32 | H19 | 179.3° | 60.0° |
| H16 | C31 | C32 | H20 | 60.7° | 60.0° |
| H17 | C31 | C32 | H18 | 59.3° | 60.0° |
| H17 | C31 | C32 | H19 | 60.7° | 180.0° |
| H17 | C31 | C32 | H20 | 179.3° | 60.0° |
| H18 | C32 | H19 | H20 | 120.0° | 120.0° |
| H23 | C26 | C27 | H25 | 100.0° | 180.0° |
| H23 | C26 | C27 | H26 | 18.6° | 60.0° |
| H24 | C26 | C27 | H25 | 141.6° | 60.0° |
| H24 | C26 | C27 | H26 | 99.7° | 179.9° |
| H25 | C27 | C28 | H27 | 158.0° | 180.0° |
| H25 | C27 | C28 | H28 | 39.2° | 60.0° |
| H26 | C27 | C28 | H27 | 39.3° | 60.0° |
| H26 | C27 | C28 | H28 | 79.4° | 180.0° |
| H27 | C28 | C29 | H29 | 59.4° | 60.0° |
| H27 | C28 | C29 | H30 | 60.6° | 180.0° |
| H27 | C28 | C29 | H31 | 179.4° | 60.0° |
| H28 | C28 | C29 | H29 | 59.3° | 59.9° |
| H28 | C28 | C29 | H30 | 179.4° | 60.0° |
| H28 | C28 | C29 | H31 | 60.7° | 180.0° |
| H29 | C29 | H30 | H31 | 120.0° | 120.0° |
