A1ESK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O31 | C30 | doub | 1.21Å | 1.26Å | |
| O11 | P10 | doub | 1.48Å | 1.51Å | |
| O13 | P10 | sing | 1.61Å | 1.50Å | |
| P10 | O12 | sing | 1.61Å | 1.52Å | |
| P10 | O9 | sing | 1.61Å | 1.61Å | |
| C30 | C29 | sing | 1.51Å | 1.52Å | |
| C30 | O32 | sing | 1.34Å | 1.26Å | |
| C29 | C28 | sing | 1.53Å | 1.53Å | |
| C28 | C24 | sing | 1.51Å | 1.51Å | |
| O9 | C8 | sing | 1.43Å | 1.42Å | |
| C8 | C7 | sing | 1.53Å | 1.50Å | |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C2 | sing | 1.54Å | 1.53Å | |
| C7 | O6 | sing | 1.44Å | 1.43Å | |
| C23 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | O1 | sing | 1.43Å | 1.42Å | |
| C2 | C3 | sing | 1.54Å | 1.53Å | |
| O6 | C5 | sing | 1.44Å | 1.42Å | |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C16 | sing | 1.48Å | 1.48Å | |
| C3 | C5 | sing | 1.54Å | 1.54Å | |
| C3 | O4 | sing | 1.43Å | 1.42Å | |
| C15 | C16 | doub | 1.36Å | 1.36Å | |
| C15 | N14 | sing | 1.37Å | 1.37Å | |
| C5 | N14 | sing | 1.46Å | 1.50Å | |
| C16 | C17 | sing | 1.47Å | 1.46Å | |
| N14 | C20 | sing | 1.34Å | 1.39Å | |
| C17 | O18 | doub | 1.22Å | 1.24Å | |
| C17 | N19 | sing | 1.35Å | 1.38Å | |
| C20 | N19 | sing | 1.34Å | 1.38Å | |
| C20 | O21 | doub | 1.22Å | 1.22Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| O12 | H9 | sing | 0.97Å | 0.95Å | |
| O13 | H10 | sing | 0.97Å | 0.95Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| N19 | H12 | sing | 0.97Å | 1.00Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C26 | H15 | sing | 1.08Å | 1.08Å | |
| C27 | H16 | sing | 1.08Å | 1.08Å | |
| C28 | H17 | sing | 1.09Å | 1.10Å | |
| C28 | H18 | sing | 1.09Å | 1.10Å | |
| C29 | H19 | sing | 1.09Å | 1.10Å | |
| C29 | H20 | sing | 1.09Å | 1.10Å | |
| O32 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O31 | C30 | C29 | 116.2° | 120.0° |
| O31 | C30 | O32 | 124.6° | 120.0° |
| O11 | P10 | O13 | 114.0° | 109.4° |
| O11 | P10 | O12 | 112.8° | 109.5° |
| O11 | P10 | O9 | 103.4° | 109.5° |
| O13 | P10 | O12 | 114.1° | 109.5° |
| O13 | P10 | O9 | 105.9° | 109.5° |
| P10 | O13 | H10 | 109.5° | 114.0° |
| O12 | P10 | O9 | 105.2° | 109.5° |
| P10 | O12 | H9 | 109.5° | 114.0° |
| P10 | O9 | C8 | 118.5° | 123.0° |
| C29 | C30 | O32 | 119.2° | 120.0° |
| C30 | C29 | C28 | 113.1° | 109.5° |
| C30 | C29 | H19 | 108.5° | 109.5° |
| C30 | C29 | H20 | 108.6° | 109.5° |
| C30 | O32 | H21 | 109.5° | 117.0° |
| C29 | C28 | C24 | 116.0° | 109.5° |
| C29 | C28 | H17 | 107.8° | 109.4° |
| C29 | C28 | H18 | 107.8° | 109.5° |
| C28 | C29 | H19 | 108.6° | 109.5° |
| C28 | C29 | H20 | 108.5° | 109.4° |
| C28 | C24 | C25 | 120.5° | 119.9° |
| C28 | C24 | C23 | 120.7° | 119.9° |
| C24 | C28 | H17 | 107.8° | 109.5° |
| C24 | C28 | H18 | 107.8° | 109.5° |
| O9 | C8 | C7 | 106.7° | 109.4° |
| O9 | C8 | H7 | 110.2° | 109.4° |
| O9 | C8 | H8 | 110.2° | 109.5° |
| C8 | C7 | C2 | 115.0° | 110.4° |
| C8 | C7 | O6 | 110.3° | 110.4° |
| C8 | C7 | H6 | 108.8° | 110.5° |
| C7 | C8 | H7 | 110.2° | 109.5° |
| C7 | C8 | H8 | 110.2° | 109.5° |
| C25 | C24 | C23 | 118.8° | 120.1° |
| C24 | C25 | C26 | 120.7° | 120.3° |
| C24 | C25 | H14 | 119.7° | 119.9° |
| C24 | C23 | C22 | 121.1° | 119.9° |
| C24 | C23 | H13 | 119.5° | 120.1° |
| C25 | C26 | C27 | 120.0° | 120.1° |
| C26 | C25 | H14 | 119.6° | 119.8° |
| C25 | C26 | H15 | 120.0° | 120.0° |
| C2 | C7 | O6 | 104.4° | 104.8° |
| C7 | C2 | O1 | 111.8° | 110.5° |
| C7 | C2 | C3 | 103.7° | 104.0° |
| C7 | C2 | H2 | 109.4° | 110.6° |
| C2 | C7 | H6 | 108.4° | 110.3° |
| C7 | O6 | C5 | 103.4° | 105.3° |
| O6 | C7 | H6 | 109.8° | 110.3° |
| C23 | C22 | C27 | 119.1° | 119.7° |
| C23 | C22 | C16 | 119.8° | 120.2° |
| C22 | C23 | H13 | 119.4° | 120.0° |
| O1 | C2 | C3 | 111.2° | 110.6° |
| C2 | O1 | H1 | 109.5° | 114.0° |
| O1 | C2 | H2 | 111.0° | 110.4° |
| C2 | C3 | C5 | 102.8° | 104.1° |
| C2 | C3 | O4 | 105.7° | 110.5° |
| C3 | C2 | H2 | 109.4° | 110.5° |
| C2 | C3 | H3 | 109.9° | 110.5° |
| O6 | C5 | C3 | 105.3° | 104.8° |
| O6 | C5 | N14 | 109.1° | 110.4° |
| O6 | C5 | H5 | 109.4° | 110.4° |
| C26 | C27 | C22 | 120.3° | 119.9° |
| C27 | C26 | H15 | 120.0° | 119.9° |
| C26 | C27 | H16 | 119.9° | 120.1° |
| C27 | C22 | C16 | 121.0° | 120.1° |
| C22 | C27 | H16 | 119.8° | 120.0° |
| C22 | C16 | C15 | 120.6° | 120.9° |
| C22 | C16 | C17 | 121.3° | 120.8° |
| C5 | C3 | O4 | 116.5° | 110.5° |
| C3 | C5 | N14 | 116.8° | 110.4° |
| C5 | C3 | H3 | 109.9° | 110.5° |
| C3 | C5 | H5 | 107.8° | 110.4° |
| O4 | C3 | H3 | 111.5° | 110.6° |
| C3 | O4 | H4 | 109.5° | 114.0° |
| C16 | C15 | N14 | 123.6° | 119.5° |
| C15 | C16 | C17 | 118.1° | 118.3° |
| C16 | C15 | H11 | 118.2° | 120.3° |
| C15 | N14 | C5 | 120.8° | 119.3° |
| C15 | N14 | C20 | 121.2° | 121.4° |
| N14 | C15 | H11 | 118.2° | 120.3° |
| C5 | N14 | C20 | 117.9° | 119.4° |
| N14 | C5 | H5 | 108.3° | 110.3° |
| C16 | C17 | O18 | 124.8° | 120.7° |
| C16 | C17 | N19 | 114.8° | 118.7° |
| N14 | C20 | N19 | 115.2° | 121.9° |
| N14 | C20 | O21 | 123.0° | 119.0° |
| O18 | C17 | N19 | 120.4° | 120.6° |
| C17 | N19 | C20 | 127.1° | 120.3° |
| C17 | N19 | H12 | 116.5° | 119.8° |
| N19 | C20 | O21 | 121.9° | 119.1° |
| C20 | N19 | H12 | 116.4° | 119.9° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H17 | C28 | H18 | 109.5° | 109.5° |
| H19 | C29 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O31 | C30 | C29 | O32 | 179.9° | 180.0° |
| O31 | C30 | C29 | C28 | 64.8° | 0.0° |
| O31 | C30 | C29 | H19 | 55.8° | 120.0° |
| O31 | C30 | C29 | H20 | 174.7° | 120.0° |
| O31 | C30 | O32 | H21 | 0.0° | 0.1° |
| O11 | P10 | O13 | O12 | 131.7° | 120.0° |
| O11 | P10 | O13 | O9 | 113.0° | 120.0° |
| O11 | P10 | O12 | O9 | 112.1° | 120.0° |
| O11 | P10 | O9 | C8 | 52.5° | 55.0° |
| O11 | P10 | O12 | H9 | 0.0° | 60.0° |
| O11 | P10 | O13 | H10 | 0.0° | 180.0° |
| O13 | P10 | O12 | O9 | 115.7° | 120.0° |
| O13 | P10 | O9 | C8 | 67.7° | 65.0° |
| O13 | P10 | O12 | H9 | 132.3° | 60.0° |
| O12 | P10 | O9 | C8 | 171.0° | 175.0° |
| O12 | P10 | O13 | H10 | 131.7° | 60.0° |
| P10 | O9 | C8 | C7 | 177.6° | 180.0° |
| P10 | O9 | C8 | H7 | 62.8° | 60.1° |
| P10 | O9 | C8 | H8 | 58.1° | 60.0° |
| O9 | P10 | O12 | H9 | 112.1° | 180.0° |
| O9 | P10 | O13 | H10 | 113.0° | 60.0° |
| C30 | C29 | C28 | H19 | 120.5° | 120.0° |
| C30 | C29 | C28 | H20 | 120.5° | 120.0° |
| C30 | C29 | C28 | C24 | 87.1° | NaN° |
| C30 | C29 | C28 | H17 | 33.9° | 60.0° |
| C30 | C29 | C28 | H18 | 152.0° | 60.0° |
| C30 | C29 | H19 | H20 | 118.3° | 120.0° |
| C29 | C30 | O32 | H21 | 179.9° | 180.0° |
| O32 | C30 | C29 | C28 | 115.4° | 180.0° |
| O32 | C30 | C29 | H19 | 124.1° | 60.0° |
| O32 | C30 | C29 | H20 | 5.1° | 60.0° |
| C29 | C28 | C24 | H17 | 120.9° | 120.0° |
| C29 | C28 | C24 | H18 | 120.9° | 120.0° |
| C29 | C28 | C24 | C25 | 164.5° | 90.0° |
| C29 | C28 | C24 | C23 | 18.2° | 90.0° |
| C29 | C28 | H17 | H18 | 117.0° | 120.0° |
| C28 | C29 | H19 | H20 | 118.3° | 119.9° |
| C28 | C24 | C25 | C23 | 177.3° | 180.0° |
| C28 | C24 | C25 | C26 | 177.2° | 180.0° |
| C28 | C24 | C23 | C22 | 177.2° | 180.0° |
| C28 | C24 | C23 | H13 | 2.8° | 0.0° |
| C28 | C24 | C25 | H14 | 2.8° | 0.1° |
| C24 | C28 | H17 | H18 | 117.1° | 120.0° |
| C24 | C28 | C29 | H19 | 152.4° | 60.0° |
| C24 | C28 | C29 | H20 | 33.5° | 60.0° |
| O9 | C8 | C7 | H7 | 119.6° | 119.9° |
| O9 | C8 | C7 | H8 | 119.6° | 120.0° |
| O9 | C8 | C7 | C2 | 163.9° | 175.0° |
| O9 | C8 | C7 | O6 | 78.4° | 69.6° |
| O9 | C8 | C7 | H6 | 42.1° | 52.7° |
| O9 | C8 | H7 | H8 | 121.3° | 120.0° |
| C8 | C7 | C2 | O6 | 121.0° | 118.9° |
| C8 | C7 | C2 | H6 | 122.1° | 122.3° |
| C8 | C7 | O6 | H6 | 119.9° | 122.4° |
| C8 | C7 | C2 | O1 | 92.9° | 98.5° |
| C8 | C7 | C2 | C3 | 147.2° | 142.8° |
| C8 | C7 | O6 | C5 | 168.0° | 159.3° |
| C8 | C7 | C2 | H2 | 30.6° | 24.1° |
| C7 | C8 | H7 | H8 | 121.3° | 120.0° |
| C24 | C25 | C26 | H14 | 180.0° | 179.9° |
| C25 | C24 | C23 | C22 | 0.1° | 0.0° |
| C24 | C25 | C26 | C27 | 0.0° | 0.0° |
| C25 | C24 | C23 | H13 | 179.8° | 179.9° |
| C24 | C25 | C26 | H15 | 180.0° | 180.0° |
| C25 | C24 | C28 | H17 | 74.6° | 150.0° |
| C25 | C24 | C28 | H18 | 43.5° | 30.0° |
| C23 | C24 | C25 | C26 | 0.1° | 0.0° |
| C24 | C23 | C22 | H13 | 180.0° | 179.9° |
| C24 | C23 | C22 | C27 | 0.0° | 0.0° |
| C24 | C23 | C22 | C16 | 176.9° | 179.7° |
| C23 | C24 | C25 | H14 | 179.9° | 179.9° |
| C23 | C24 | C28 | H17 | 102.7° | 30.0° |
| C23 | C24 | C28 | H18 | 139.2° | 150.1° |
| C25 | C26 | C27 | H15 | 180.0° | 180.0° |
| C25 | C26 | C27 | C22 | 0.1° | 0.0° |
| C25 | C26 | C27 | H16 | 179.9° | 179.7° |
| C2 | C7 | O6 | H6 | 116.1° | 118.8° |
| C7 | C2 | O1 | C3 | 115.4° | 114.6° |
| C7 | C2 | O1 | H2 | 122.5° | 122.7° |
| C7 | C2 | C3 | H2 | 116.7° | 118.7° |
| C2 | C7 | O6 | C5 | 44.0° | 40.5° |
| C7 | C2 | C3 | C5 | 0.2° | 0.0° |
| C7 | C2 | C3 | O4 | 122.3° | 118.7° |
| C7 | C2 | O1 | H1 | 180.0° | 176.1° |
| C7 | C2 | C3 | H3 | 117.2° | 118.6° |
| C2 | C7 | C8 | H7 | 76.5° | 55.0° |
| C2 | C7 | C8 | H8 | 44.3° | 65.0° |
| O6 | C7 | C2 | O1 | 146.2° | 142.6° |
| O6 | C7 | C2 | C3 | 26.3° | 23.9° |
| C7 | O6 | C5 | C3 | 44.1° | 40.5° |
| C7 | O6 | C5 | N14 | 170.3° | 159.3° |
| O6 | C7 | C2 | H2 | 90.4° | 94.8° |
| C7 | O6 | C5 | H5 | 71.5° | 78.4° |
| O6 | C7 | C8 | H7 | 41.2° | 170.4° |
| O6 | C7 | C8 | H8 | 162.1° | 50.4° |
| C23 | C22 | C27 | C26 | 0.1° | 0.0° |
| C23 | C22 | C27 | C16 | 176.9° | 179.6° |
| C23 | C22 | C16 | C15 | 19.1° | 114.7° |
| C23 | C22 | C16 | C17 | 161.5° | 65.3° |
| C23 | C22 | C27 | H16 | 179.9° | 179.6° |
| O1 | C2 | C3 | H2 | 123.0° | 122.6° |
| O1 | C2 | C3 | C5 | 120.5° | 118.6° |
| O1 | C2 | C3 | O4 | 2.1° | 0.0° |
| O1 | C2 | C3 | H3 | 122.5° | 122.7° |
| O1 | C2 | C7 | H6 | 29.2° | 23.8° |
| C2 | C3 | C5 | O6 | 26.3° | 24.0° |
| C2 | C3 | C5 | O4 | 115.1° | 118.6° |
| C2 | C3 | C5 | H3 | 117.0° | 118.6° |
| C2 | C3 | O4 | H3 | 119.4° | 122.6° |
| C2 | C3 | C5 | N14 | 147.6° | 142.8° |
| C3 | C2 | O1 | H1 | 64.6° | 61.4° |
| C2 | C3 | O4 | H4 | 180.0° | 61.5° |
| C2 | C3 | C5 | H5 | 90.4° | 95.0° |
| C3 | C2 | C7 | H6 | 90.7° | 94.9° |
| O6 | C5 | C3 | N14 | 121.3° | 118.8° |
| O6 | C5 | C3 | H5 | 116.7° | 118.9° |
| O6 | C5 | C3 | O4 | 141.4° | 142.6° |
| O6 | C5 | N14 | C15 | 35.8° | 129.4° |
| O6 | C5 | N14 | H5 | 118.9° | 122.4° |
| O6 | C5 | N14 | C20 | 140.6° | 50.4° |
| O6 | C5 | C3 | H3 | 90.6° | 94.7° |
| C5 | O6 | C7 | H6 | 72.1° | 78.3° |
| C26 | C27 | C22 | H16 | 180.0° | 179.7° |
| C26 | C27 | C22 | C16 | 177.0° | 179.7° |
| C27 | C26 | C25 | H14 | 180.0° | 179.9° |
| C27 | C22 | C16 | C15 | 157.7° | 65.0° |
| C27 | C22 | C16 | C17 | 21.6° | 115.1° |
| C27 | C22 | C23 | H13 | 179.9° | 180.0° |
| C22 | C27 | C26 | H15 | 179.9° | 179.9° |
| C22 | C16 | C15 | C17 | 179.3° | 180.0° |
| C22 | C16 | C15 | N14 | 178.9° | 180.0° |
| C22 | C16 | C17 | O18 | 0.3° | 0.1° |
| C22 | C16 | C17 | N19 | 179.3° | 179.7° |
| C22 | C16 | C15 | H11 | 1.1° | 0.1° |
| C16 | C22 | C23 | H13 | 3.2° | 0.4° |
| C16 | C22 | C27 | H16 | 3.1° | 0.0° |
| C5 | C3 | O4 | H3 | 127.2° | 122.7° |
| C3 | C5 | N14 | C15 | 83.4° | 115.3° |
| C3 | C5 | N14 | H5 | 121.8° | 122.3° |
| C3 | C5 | N14 | C20 | 100.2° | 65.0° |
| C5 | C3 | C2 | H2 | 116.5° | 118.8° |
| C5 | C3 | O4 | H4 | 66.6° | 176.1° |
| O4 | C3 | C5 | N14 | 97.4° | 98.6° |
| O4 | C3 | C2 | H2 | 121.0° | 122.6° |
| O4 | C3 | C5 | H5 | 24.7° | 23.7° |
| C16 | C15 | N14 | H11 | 180.0° | 179.9° |
| C16 | C15 | N14 | C5 | 176.2° | 180.0° |
| C16 | C15 | N14 | C20 | 0.1° | 0.2° |
| C15 | C16 | C17 | O18 | 179.0° | 180.0° |
| C15 | C16 | C17 | N19 | 0.1° | 0.3° |
| C15 | N14 | C5 | C20 | 176.3° | 179.8° |
| N14 | C15 | C16 | C17 | 0.4° | 0.1° |
| C15 | N14 | C20 | N19 | 0.7° | 0.2° |
| C15 | N14 | C20 | O21 | 177.1° | 179.7° |
| C15 | N14 | C5 | H5 | 154.7° | 7.0° |
| C5 | N14 | C20 | N19 | 177.0° | 180.0° |
| C5 | N14 | C20 | O21 | 0.8° | 0.1° |
| N14 | C5 | C3 | H3 | 30.6° | 24.2° |
| C5 | N14 | C15 | H11 | 3.8° | 0.0° |
| C16 | C17 | O18 | N19 | 178.9° | 179.6° |
| C16 | C17 | N19 | C20 | 0.7° | 0.3° |
| C17 | C16 | C15 | H11 | 179.5° | 180.0° |
| C16 | C17 | N19 | H12 | 179.3° | 179.8° |
| N14 | C20 | N19 | C17 | 1.1° | 0.1° |
| N14 | C20 | N19 | O21 | 177.8° | 179.9° |
| C20 | N14 | C5 | H5 | 21.6° | 172.8° |
| C20 | N14 | C15 | H11 | 179.9° | 179.7° |
| N14 | C20 | N19 | H12 | 178.9° | 180.0° |
| O18 | C17 | N19 | C20 | 178.3° | 180.0° |
| O18 | C17 | N19 | H12 | 1.7° | 0.1° |
| C17 | N19 | C20 | H12 | 180.0° | 179.9° |
| C17 | N19 | C20 | O21 | 176.7° | 180.0° |
| O21 | C20 | N19 | H12 | 3.3° | 0.1° |
| H1 | O1 | C2 | H2 | 57.5° | 61.2° |
| H2 | C2 | C3 | H3 | 0.5° | 0.1° |
| H2 | C2 | C7 | H6 | 152.6° | 146.4° |
| H3 | C3 | O4 | H4 | 60.6° | 61.2° |
| H3 | C3 | C5 | H5 | 152.7° | 146.4° |
| H6 | C7 | C8 | H7 | 161.6° | 67.2° |
| H6 | C7 | C8 | H8 | 77.5° | 172.7° |
| H14 | C25 | C26 | H15 | 0.0° | 0.0° |
| H15 | C26 | C27 | H16 | 0.1° | 0.4° |
| H17 | C28 | C29 | H19 | 86.7° | 60.1° |
| H17 | C28 | C29 | H20 | 154.4° | 180.0° |
| H18 | C28 | C29 | H19 | 31.4° | 180.0° |
| H18 | C28 | C29 | H20 | 87.5° | 60.0° |
