Obsolete: XYT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C9 | sing | 1.43Å | 1.46Å | |
| O13 | C11 | sing | 1.43Å | 1.34Å | |
| O | C | sing | 1.43Å | 1.36Å | |
| C10 | C9 | sing | 1.53Å | 1.58Å | |
| C10 | O12 | sing | 1.43Å | 1.49Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C7 | C9 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C7 | O6 | sing | 1.43Å | 1.41Å | |
| C8 | O7 | sing | 1.43Å | 1.44Å | |
| C11 | C6 | sing | 1.53Å | 1.50Å | |
| C6 | O6 | sing | 1.43Å | 1.40Å | |
| C6 | O5 | sing | 1.43Å | 1.42Å | |
| C | C1 | sing | 1.53Å | 1.49Å | |
| O5 | C5 | sing | 1.43Å | 1.41Å | |
| C5 | C1 | sing | 1.53Å | 1.51Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| O7 | P | sing | 1.61Å | 1.66Å | |
| O8 | P | doub | 1.48Å | 1.55Å | |
| C1 | O1 | sing | 1.43Å | 1.40Å | |
| O10 | P | sing | 1.61Å | 1.39Å | |
| O1 | C2 | sing | 1.43Å | 1.42Å | |
| P | O9 | sing | 1.61Å | 1.46Å | |
| O4 | C4 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C2 | O2 | sing | 1.43Å | 1.45Å | |
| O9 | H1 | sing | 0.97Å | 0.95Å | |
| O10 | H2 | sing | 0.97Å | 0.95Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| O11 | H7 | sing | 0.97Å | 0.95Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| O12 | H9 | sing | 0.97Å | 0.95Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| O13 | H11 | sing | 0.97Å | 0.95Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| O4 | H15 | sing | 0.97Å | 0.95Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| O3 | H17 | sing | 0.97Å | 0.95Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| O2 | H19 | sing | 0.97Å | 0.95Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å | |
| O | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C9 | C10 | 116.4° | 109.5° |
| O11 | C9 | C7 | 103.8° | 109.6° |
| O11 | C9 | H6 | 110.4° | 109.5° |
| C9 | O11 | H7 | 109.5° | 114.0° |
| O13 | C11 | C10 | 103.3° | 109.6° |
| O13 | C11 | C6 | 103.1° | 109.5° |
| O13 | C11 | H10 | 111.4° | 109.5° |
| C11 | O13 | H11 | 109.5° | 114.0° |
| O | C | C1 | 109.8° | 109.5° |
| O | C | H21 | 109.4° | 109.5° |
| O | C | H22 | 109.4° | 109.4° |
| C | O | H23 | 109.5° | 114.0° |
| C9 | C10 | O12 | 124.4° | 109.5° |
| C9 | C10 | C11 | 109.5° | 109.0° |
| C10 | C9 | C7 | 107.8° | 109.2° |
| C10 | C9 | H6 | 108.8° | 109.5° |
| C9 | C10 | H8 | 105.6° | 109.5° |
| O12 | C10 | C11 | 103.4° | 109.6° |
| O12 | C10 | H8 | 106.6° | 109.6° |
| C10 | O12 | H9 | 109.5° | 114.0° |
| C10 | C11 | C6 | 121.1° | 109.2° |
| C11 | C10 | H8 | 106.1° | 109.6° |
| C10 | C11 | H10 | 108.6° | 109.5° |
| C9 | C7 | C8 | 113.5° | 109.5° |
| C9 | C7 | O6 | 112.5° | 109.4° |
| C9 | C7 | H5 | 107.1° | 109.5° |
| C7 | C9 | H6 | 109.4° | 109.5° |
| C8 | C7 | O6 | 107.6° | 109.5° |
| C7 | C8 | O7 | 110.1° | 109.5° |
| C7 | C8 | H3 | 109.3° | 109.5° |
| C7 | C8 | H4 | 109.3° | 109.5° |
| C8 | C7 | H5 | 107.3° | 109.5° |
| C7 | O6 | C6 | 109.5° | 114.1° |
| O6 | C7 | H5 | 108.7° | 109.5° |
| C8 | O7 | P | 123.5° | 123.0° |
| O7 | C8 | H3 | 109.3° | 109.5° |
| O7 | C8 | H4 | 109.3° | 109.4° |
| C11 | C6 | O6 | 109.3° | 109.4° |
| C11 | C6 | O5 | 106.6° | 109.5° |
| C6 | C11 | H10 | 109.0° | 109.5° |
| C11 | C6 | H12 | 109.0° | 109.5° |
| O6 | C6 | O5 | 111.4° | 109.5° |
| O6 | C6 | H12 | 110.4° | 109.5° |
| C6 | O5 | C5 | 112.4° | 114.0° |
| O5 | C6 | H12 | 110.1° | 109.5° |
| C | C1 | C5 | 122.1° | 109.5° |
| C | C1 | O1 | 93.8° | 109.5° |
| C | C1 | H20 | 111.2° | 109.5° |
| C1 | C | H21 | 109.4° | 109.5° |
| C1 | C | H22 | 109.4° | 109.5° |
| O5 | C5 | C1 | 103.2° | 109.5° |
| O5 | C5 | C4 | 107.4° | 109.6° |
| O5 | C5 | H13 | 112.7° | 109.5° |
| C1 | C5 | C4 | 111.4° | 109.1° |
| C5 | C1 | O1 | 104.6° | 109.4° |
| C1 | C5 | H13 | 111.1° | 109.5° |
| C5 | C1 | H20 | 110.9° | 109.4° |
| C5 | C4 | O4 | 111.4° | 109.6° |
| C5 | C4 | C3 | 111.7° | 109.0° |
| C4 | C5 | H13 | 110.7° | 109.6° |
| C5 | C4 | H14 | 107.0° | 109.5° |
| O7 | P | O8 | 101.4° | 109.5° |
| O7 | P | O10 | 113.9° | 109.4° |
| O7 | P | O9 | 103.7° | 109.4° |
| O8 | P | O10 | 100.9° | 109.5° |
| O8 | P | O9 | 128.8° | 109.5° |
| C1 | O1 | C2 | 111.2° | 114.1° |
| O1 | C1 | H20 | 112.6° | 109.5° |
| O10 | P | O9 | 108.4° | 109.5° |
| P | O10 | H2 | 109.5° | 114.0° |
| O1 | C2 | C3 | 99.7° | 109.4° |
| O1 | C2 | O2 | 107.5° | 109.5° |
| O1 | C2 | H18 | 109.5° | 109.5° |
| P | O9 | H1 | 109.5° | 114.0° |
| O4 | C4 | C3 | 111.1° | 109.5° |
| O4 | C4 | H14 | 108.3° | 109.5° |
| C4 | O4 | H15 | 109.5° | 113.9° |
| C4 | C3 | C2 | 103.9° | 109.1° |
| C4 | C3 | O3 | 111.6° | 109.5° |
| C3 | C4 | H14 | 107.1° | 109.6° |
| C4 | C3 | H16 | 107.2° | 109.6° |
| C2 | C3 | O3 | 117.9° | 109.5° |
| C3 | C2 | O2 | 122.0° | 109.5° |
| C2 | C3 | H16 | 107.3° | 109.5° |
| C3 | C2 | H18 | 108.1° | 109.5° |
| O3 | C3 | H16 | 108.5° | 109.6° |
| C3 | O3 | H17 | 109.5° | 113.9° |
| O2 | C2 | H18 | 109.2° | 109.5° |
| C2 | O2 | H19 | 109.5° | 113.9° |
| H3 | C8 | H4 | 109.5° | 109.4° |
| H21 | C | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C9 | C10 | C7 | 116.0° | 120.0° |
| O11 | C9 | C10 | H6 | 125.5° | 120.1° |
| O11 | C9 | C10 | O12 | 83.2° | 63.2° |
| O11 | C9 | C10 | C11 | 154.2° | 176.9° |
| O11 | C9 | C7 | H6 | 117.9° | 120.2° |
| O11 | C9 | C7 | C8 | 53.3° | 62.5° |
| O11 | C9 | C7 | O6 | 175.8° | 177.5° |
| O11 | C9 | C7 | H5 | 64.9° | 57.5° |
| O11 | C9 | C10 | H8 | 40.2° | 57.0° |
| O13 | C11 | C10 | C9 | 148.5° | 176.9° |
| O13 | C11 | C10 | O12 | 77.1° | 63.2° |
| O13 | C11 | C10 | C6 | 114.5° | 120.0° |
| O13 | C11 | C10 | H10 | 118.3° | 120.1° |
| O13 | C11 | C6 | H10 | 118.5° | 120.1° |
| O13 | C11 | C6 | O6 | 158.5° | 177.6° |
| O13 | C11 | C6 | O5 | 81.0° | 62.4° |
| O13 | C11 | C10 | H8 | 34.9° | 57.0° |
| O13 | C11 | C6 | H12 | 37.8° | 57.6° |
| O | C | C1 | H21 | 120.1° | 120.0° |
| O | C | C1 | H22 | 120.0° | 119.9° |
| O | C | C1 | C5 | 73.7° | 175.0° |
| O | C | C1 | O1 | 176.4° | 65.1° |
| O | C | C1 | H20 | 60.4° | 55.0° |
| O | C | H21 | H22 | 119.8° | 120.0° |
| C9 | C10 | O12 | C11 | 125.3° | 119.6° |
| C9 | C10 | O12 | H8 | 123.0° | 120.2° |
| C9 | C10 | C11 | H8 | 113.6° | 119.9° |
| C10 | C9 | C7 | H6 | 118.1° | 119.9° |
| C10 | C9 | C7 | C8 | 177.3° | 177.6° |
| C10 | C9 | C7 | O6 | 60.2° | 57.6° |
| C9 | C10 | C11 | C6 | 34.0° | 56.9° |
| C10 | C9 | C7 | H5 | 59.1° | 62.4° |
| C10 | C9 | O11 | H7 | 180.0° | 60.0° |
| C9 | C10 | O12 | H9 | 180.0° | 180.0° |
| C9 | C10 | C11 | H10 | 93.2° | 63.0° |
| O12 | C10 | C11 | H8 | 112.0° | 120.3° |
| O12 | C10 | C9 | C7 | 160.8° | 176.9° |
| O12 | C10 | C11 | C6 | 168.4° | 176.8° |
| O12 | C10 | C9 | H6 | 42.3° | 56.9° |
| O12 | C10 | C11 | H10 | 41.2° | 56.9° |
| C11 | C10 | C9 | C7 | 38.1° | 57.0° |
| C10 | C11 | C6 | H10 | 127.0° | 119.9° |
| C10 | C11 | C6 | O6 | 43.9° | 57.6° |
| C10 | C11 | C6 | O5 | 164.4° | 177.6° |
| C11 | C10 | C9 | H6 | 80.4° | 63.0° |
| C11 | C10 | O12 | H9 | 54.6° | 60.4° |
| C10 | C11 | O13 | H11 | 180.0° | 179.7° |
| C10 | C11 | C6 | H12 | 76.8° | 62.4° |
| C9 | C7 | C8 | O6 | 125.1° | 119.9° |
| C9 | C7 | C8 | H5 | 118.1° | 120.0° |
| C9 | C7 | O6 | H5 | 118.4° | 120.0° |
| C9 | C7 | C8 | O7 | 57.2° | 175.0° |
| C9 | C7 | O6 | C6 | 73.5° | 61.2° |
| C9 | C7 | C8 | H3 | 177.3° | 55.0° |
| C9 | C7 | C8 | H4 | 62.8° | 65.0° |
| C7 | C9 | O11 | H7 | 61.8° | 179.7° |
| C7 | C9 | C10 | H8 | 75.8° | 62.9° |
| C8 | C7 | O6 | H5 | 115.9° | 120.0° |
| C7 | C8 | O7 | H3 | 120.1° | 120.1° |
| C7 | C8 | O7 | H4 | 120.1° | 120.0° |
| C8 | C7 | O6 | C6 | 160.8° | 178.8° |
| C7 | C8 | O7 | P | 173.4° | 180.0° |
| C7 | C8 | H3 | H4 | 119.7° | 120.0° |
| C8 | C7 | C9 | H6 | 64.6° | 57.7° |
| O6 | C7 | C8 | O7 | 67.9° | 65.0° |
| C7 | O6 | C6 | C11 | 60.1° | 61.1° |
| C7 | O6 | C6 | O5 | 177.6° | 178.8° |
| O6 | C7 | C8 | H3 | 52.2° | 174.9° |
| O6 | C7 | C8 | H4 | 172.0° | 54.9° |
| O6 | C7 | C9 | H6 | 57.9° | 62.3° |
| C7 | O6 | C6 | H12 | 59.8° | 58.8° |
| C8 | O7 | P | O8 | 29.1° | 55.0° |
| C8 | O7 | P | O10 | 78.3° | 175.0° |
| C8 | O7 | P | O9 | 164.1° | 65.1° |
| O7 | C8 | H3 | H4 | 119.7° | 119.9° |
| O7 | C8 | C7 | H5 | 175.3° | 55.0° |
| C11 | C6 | O6 | O5 | 117.5° | 120.0° |
| C11 | C6 | O6 | H12 | 119.8° | 120.0° |
| C11 | C6 | O5 | H12 | 118.1° | 120.0° |
| C11 | C6 | O5 | C5 | 169.3° | 175.1° |
| C6 | C11 | C10 | H8 | 79.6° | 62.9° |
| C6 | C11 | O13 | H11 | 53.1° | 59.9° |
| O6 | C6 | O5 | H12 | 122.8° | 120.0° |
| O6 | C6 | O5 | C5 | 50.2° | 65.0° |
| C6 | O6 | C7 | H5 | 44.9° | 58.8° |
| O6 | C6 | C11 | H10 | 83.0° | 62.3° |
| C6 | O5 | C5 | C1 | 143.4° | 150.0° |
| C6 | O5 | C5 | C4 | 98.7° | 90.3° |
| O5 | C6 | C11 | H10 | 37.4° | 57.7° |
| C6 | O5 | C5 | H13 | 23.5° | 29.9° |
| C | C1 | C5 | O5 | 91.0° | 62.5° |
| C | C1 | C5 | O1 | 104.2° | 120.0° |
| C | C1 | C5 | H20 | 134.2° | 120.0° |
| C | C1 | C5 | C4 | 154.0° | 177.6° |
| C | C1 | O1 | H20 | 114.9° | 120.1° |
| C | C1 | O1 | C2 | 163.1° | 178.9° |
| C | C1 | C5 | H13 | 30.1° | 57.7° |
| C1 | C | H21 | H22 | 119.9° | 120.0° |
| C1 | C | O | H23 | 180.0° | 180.0° |
| O5 | C5 | C1 | C4 | 115.0° | 119.9° |
| O5 | C5 | C1 | H13 | 121.0° | 120.1° |
| O5 | C5 | C4 | H13 | 123.5° | 120.2° |
| O5 | C5 | C1 | O1 | 164.8° | 177.6° |
| O5 | C5 | C4 | O4 | 75.2° | 63.2° |
| O5 | C5 | C4 | C3 | 159.8° | 176.9° |
| C5 | O5 | C6 | H12 | 72.6° | 55.1° |
| O5 | C5 | C4 | H14 | 42.9° | 57.0° |
| O5 | C5 | C1 | H20 | 43.2° | 57.5° |
| C1 | C5 | C4 | H13 | 124.2° | 119.9° |
| C5 | C1 | O1 | H20 | 120.5° | 120.0° |
| C5 | C1 | O1 | C2 | 72.3° | 61.1° |
| C1 | C5 | C4 | O4 | 172.4° | 176.9° |
| C1 | C5 | C4 | C3 | 47.5° | 57.0° |
| C1 | C5 | C4 | H14 | 69.4° | 62.9° |
| C5 | C1 | C | H21 | 166.3° | 55.0° |
| C5 | C1 | C | H22 | 46.3° | 65.1° |
| C4 | C5 | C1 | O1 | 49.9° | 57.6° |
| C5 | C4 | O4 | C3 | 125.3° | 119.6° |
| C5 | C4 | O4 | H14 | 117.4° | 120.2° |
| C5 | C4 | C3 | H14 | 116.8° | 119.9° |
| C5 | C4 | C3 | C2 | 56.8° | 57.0° |
| C5 | C4 | C3 | O3 | 175.2° | 176.9° |
| C5 | C4 | O4 | H15 | 180.0° | 179.6° |
| C5 | C4 | C3 | H16 | 56.5° | 62.9° |
| C4 | C5 | C1 | H20 | 71.8° | 62.4° |
| O7 | P | O8 | O10 | 117.3° | 120.0° |
| O7 | P | O8 | O9 | 118.1° | 120.0° |
| O7 | P | O10 | O9 | 114.8° | 119.9° |
| O7 | P | O9 | H1 | 117.1° | 60.0° |
| O7 | P | O10 | H2 | 107.7° | 180.0° |
| P | O7 | C8 | H3 | 53.4° | 59.9° |
| P | O7 | C8 | H4 | 66.5° | 60.0° |
| O8 | P | O10 | O9 | 137.4° | 120.0° |
| O8 | P | O9 | H1 | 0.0° | 179.9° |
| O8 | P | O10 | H2 | 0.0° | 60.0° |
| C1 | O1 | C2 | C3 | 84.2° | 61.2° |
| C1 | O1 | C2 | O2 | 147.7° | 178.9° |
| O1 | C1 | C5 | H13 | 74.1° | 62.3° |
| C1 | O1 | C2 | H18 | 29.2° | 58.8° |
| O1 | C1 | C | H21 | 56.4° | 174.9° |
| O1 | C1 | C | H22 | 63.6° | 54.9° |
| O10 | P | O9 | H1 | 121.5° | 59.9° |
| O1 | C2 | C3 | C4 | 69.7° | 57.6° |
| O1 | C2 | C3 | O2 | 117.9° | 120.0° |
| O1 | C2 | C3 | H18 | 114.4° | 120.0° |
| O1 | C2 | C3 | O3 | 166.3° | 177.5° |
| O1 | C2 | O2 | H18 | 118.8° | 120.0° |
| O1 | C2 | C3 | H16 | 43.7° | 62.3° |
| O1 | C2 | O2 | H19 | 180.0° | 60.1° |
| C2 | O1 | C1 | H20 | 48.2° | 58.8° |
| O9 | P | O10 | H2 | 137.5° | 60.0° |
| O4 | C4 | C3 | H14 | 118.1° | 120.2° |
| O4 | C4 | C3 | C2 | 178.1° | 176.9° |
| O4 | C4 | C3 | O3 | 50.1° | 63.2° |
| O4 | C4 | C5 | H13 | 48.2° | 57.0° |
| O4 | C4 | C3 | H16 | 68.5° | 57.0° |
| C4 | C3 | C2 | O3 | 124.0° | 119.9° |
| C4 | C3 | C2 | H16 | 113.4° | 120.0° |
| C4 | C3 | O3 | H16 | 117.9° | 120.2° |
| C4 | C3 | C2 | O2 | 172.5° | 177.6° |
| C3 | C4 | C5 | H13 | 76.7° | 62.9° |
| C3 | C4 | O4 | H15 | 54.7° | 60.1° |
| C4 | C3 | O3 | H17 | 180.0° | 179.6° |
| C4 | C3 | C2 | H18 | 44.7° | 62.3° |
| C2 | C3 | O3 | H16 | 122.1° | 120.2° |
| C3 | C2 | O2 | H18 | 127.3° | 120.0° |
| C2 | C3 | C4 | H14 | 60.0° | 62.9° |
| C2 | C3 | O3 | H17 | 60.0° | 60.0° |
| C3 | C2 | O2 | H19 | 66.0° | 180.0° |
| O3 | C3 | C2 | O2 | 48.5° | 62.5° |
| O3 | C3 | C4 | H14 | 68.0° | 57.0° |
| O3 | C3 | C2 | H18 | 79.2° | 57.5° |
| O2 | C2 | C3 | H16 | 74.2° | 57.7° |
| H3 | C8 | C7 | H5 | 64.6° | 65.0° |
| H4 | C8 | C7 | H5 | 55.3° | 175.0° |
| H5 | C7 | C9 | H6 | 177.2° | 177.7° |
| H6 | C9 | O11 | H7 | 55.4° | 60.1° |
| H6 | C9 | C10 | H8 | 165.7° | 177.1° |
| H8 | C10 | O12 | H9 | 57.0° | 59.9° |
| H8 | C10 | C11 | H10 | 153.2° | 177.2° |
| H10 | C11 | O13 | H11 | 63.7° | 60.2° |
| H10 | C11 | C6 | H12 | 156.3° | 177.7° |
| H13 | C5 | C4 | H14 | 166.4° | 177.1° |
| H13 | C5 | C1 | H20 | 164.3° | 177.6° |
| H14 | C4 | O4 | H15 | 62.6° | 60.2° |
| H14 | C4 | C3 | H16 | 173.4° | 177.2° |
| H16 | C3 | O3 | H17 | 62.1° | 60.2° |
| H16 | C3 | C2 | H18 | 158.1° | 177.7° |
| H18 | C2 | O2 | H19 | 61.3° | 60.0° |
| H20 | C1 | C | H21 | 59.7° | 65.0° |
| H20 | C1 | C | H22 | 179.6° | 175.0° |
| H21 | C | O | H23 | 59.9° | 60.0° |
| H22 | C | O | H23 | 60.0° | 60.0° |
