A1L5J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | sing | 1.51Å | 1.56Å | |
| C33 | C21 | sing | 1.51Å | 1.57Å | |
| C21 | C20 | doub | 1.31Å | 1.36Å | |
| C20 | C19 | sing | 1.51Å | 1.57Å | |
| C19 | C18 | sing | 1.53Å | 1.54Å | |
| C34 | C17 | sing | 1.51Å | 1.54Å | |
| C18 | C17 | sing | 1.51Å | 1.53Å | |
| C17 | C16 | doub | 1.31Å | 1.34Å | |
| C15 | C16 | sing | 1.51Å | 1.56Å | |
| C15 | O14 | sing | 1.43Å | 1.42Å | |
| O01 | P02 | doub | 1.48Å | 1.51Å | |
| O14 | P02 | sing | 1.61Å | 1.68Å | |
| P02 | O03 | sing | 1.61Å | 1.51Å | |
| P02 | O04 | sing | 1.61Å | 1.66Å | |
| O04 | C05 | sing | 1.43Å | 1.41Å | |
| C05 | O11 | sing | 1.44Å | 1.53Å | |
| C05 | C06 | sing | 1.54Å | 1.59Å | |
| O11 | C08 | sing | 1.44Å | 1.26Å | |
| C06 | O13 | sing | 1.43Å | 1.51Å | |
| C06 | C07 | sing | 1.54Å | 1.27Å | |
| O10 | C09 | sing | 1.43Å | 1.37Å | |
| C08 | C07 | sing | 1.54Å | 1.69Å | |
| C08 | C09 | sing | 1.53Å | 1.48Å | |
| C07 | O12 | sing | 1.43Å | 1.46Å | |
| O13 | H1 | sing | 0.97Å | 0.95Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C33 | H11 | sing | 1.09Å | 1.10Å | |
| C33 | H12 | sing | 1.09Å | 1.10Å | |
| C33 | H13 | sing | 1.09Å | 1.10Å | |
| C05 | H14 | sing | 1.09Å | 1.10Å | |
| C06 | H15 | sing | 1.09Å | 1.10Å | |
| C07 | H16 | sing | 1.09Å | 1.10Å | |
| C08 | H17 | sing | 1.09Å | 1.10Å | |
| C09 | H18 | sing | 1.09Å | 1.10Å | |
| C09 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.08Å | 1.08Å | |
| C34 | H24 | sing | 1.09Å | 1.10Å | |
| C34 | H25 | sing | 1.09Å | 1.10Å | |
| C34 | H26 | sing | 1.09Å | 1.10Å | |
| O03 | H27 | sing | 0.97Å | 0.95Å | |
| O10 | H28 | sing | 0.97Å | 0.95Å | |
| O12 | H29 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C33 | 107.7° | 120.0° |
| C22 | C21 | C20 | 123.6° | 120.0° |
| C21 | C22 | H8 | 109.5° | 109.5° |
| C21 | C22 | H9 | 109.5° | 109.5° |
| C21 | C22 | H10 | 109.5° | 109.4° |
| C33 | C21 | C20 | 128.7° | 120.0° |
| C21 | C33 | H11 | 109.5° | 109.5° |
| C21 | C33 | H12 | 109.4° | 109.4° |
| C21 | C33 | H13 | 109.4° | 109.5° |
| C21 | C20 | C19 | 116.6° | 120.0° |
| C21 | C20 | H23 | 121.7° | 120.0° |
| C20 | C19 | C18 | 112.2° | 109.4° |
| C20 | C19 | H6 | 108.8° | 109.5° |
| C20 | C19 | H7 | 108.8° | 109.5° |
| C19 | C20 | H23 | 121.7° | 120.0° |
| C19 | C18 | C17 | 112.4° | 109.5° |
| C19 | C18 | H4 | 108.7° | 109.5° |
| C19 | C18 | H5 | 108.7° | 109.4° |
| C18 | C19 | H6 | 108.8° | 109.4° |
| C18 | C19 | H7 | 108.8° | 109.5° |
| C34 | C17 | C18 | 110.3° | 120.0° |
| C34 | C17 | C16 | 125.0° | 120.0° |
| C17 | C34 | H24 | 109.5° | 109.5° |
| C17 | C34 | H25 | 109.4° | 109.5° |
| C17 | C34 | H26 | 109.5° | 109.4° |
| C18 | C17 | C16 | 124.7° | 120.0° |
| C17 | C18 | H4 | 108.7° | 109.5° |
| C17 | C18 | H5 | 108.8° | 109.5° |
| C17 | C16 | C15 | 110.3° | 120.0° |
| C17 | C16 | H2 | 124.8° | 120.0° |
| C16 | C15 | O14 | 109.0° | 109.5° |
| C15 | C16 | H2 | 124.8° | 120.1° |
| C16 | C15 | H20 | 109.6° | 109.5° |
| C16 | C15 | H21 | 109.6° | 109.5° |
| C15 | O14 | P02 | 120.9° | 123.0° |
| O14 | C15 | H20 | 109.6° | 109.4° |
| O14 | C15 | H21 | 109.6° | 109.5° |
| O01 | P02 | O14 | 110.1° | 109.5° |
| O01 | P02 | O03 | 108.5° | 109.5° |
| O01 | P02 | O04 | 110.5° | 109.4° |
| O14 | P02 | O03 | 109.9° | 109.5° |
| O14 | P02 | O04 | 107.9° | 109.5° |
| O03 | P02 | O04 | 110.0° | 109.5° |
| P02 | O03 | H27 | 109.5° | 114.0° |
| P02 | O04 | C05 | 118.3° | 123.0° |
| O04 | C05 | O11 | 108.4° | 110.4° |
| O04 | C05 | C06 | 109.0° | 110.4° |
| O04 | C05 | H14 | 113.1° | 110.4° |
| O11 | C05 | C06 | 104.6° | 104.8° |
| C05 | O11 | C08 | 102.6° | 105.3° |
| O11 | C05 | H14 | 111.1° | 110.4° |
| C05 | C06 | O13 | 109.1° | 110.5° |
| C05 | C06 | C07 | 106.1° | 104.0° |
| C06 | C05 | H14 | 110.3° | 110.4° |
| C05 | C06 | H15 | 107.0° | 110.5° |
| O11 | C08 | C07 | 105.6° | 104.8° |
| O11 | C08 | C09 | 109.6° | 110.3° |
| O11 | C08 | H17 | 113.9° | 110.4° |
| O13 | C06 | C07 | 115.0° | 110.5° |
| C06 | O13 | H1 | 109.5° | 114.0° |
| O13 | C06 | H15 | 107.9° | 110.5° |
| C06 | C07 | C08 | 106.1° | 104.1° |
| C06 | C07 | O12 | 113.7° | 110.5° |
| C07 | C06 | H15 | 111.5° | 110.7° |
| C06 | C07 | H16 | 111.8° | 110.5° |
| O10 | C09 | C08 | 109.2° | 109.5° |
| O10 | C09 | H18 | 109.6° | 109.5° |
| O10 | C09 | H19 | 109.5° | 109.5° |
| C09 | O10 | H28 | 109.5° | 113.9° |
| C07 | C08 | C09 | 110.0° | 110.4° |
| C08 | C07 | O12 | 110.0° | 110.5° |
| C08 | C07 | H16 | 106.2° | 110.6° |
| C07 | C08 | H17 | 107.5° | 110.4° |
| C09 | C08 | H17 | 110.2° | 110.3° |
| C08 | C09 | H18 | 109.5° | 109.4° |
| C08 | C09 | H19 | 109.5° | 109.5° |
| O12 | C07 | H16 | 108.8° | 110.5° |
| C07 | O12 | H29 | 109.5° | 113.9° |
| H4 | C18 | H5 | 109.5° | 109.5° |
| H6 | C19 | H7 | 109.5° | 109.5° |
| H8 | C22 | H9 | 109.5° | 109.5° |
| H8 | C22 | H10 | 109.5° | 109.4° |
| H9 | C22 | H10 | 109.5° | 109.5° |
| H11 | C33 | H12 | 109.5° | 109.4° |
| H11 | C33 | H13 | 109.5° | 109.5° |
| H12 | C33 | H13 | 109.5° | 109.5° |
| H18 | C09 | H19 | 109.5° | 109.5° |
| H20 | C15 | H21 | 109.5° | 109.5° |
| H24 | C34 | H25 | 109.5° | 109.5° |
| H24 | C34 | H26 | 109.5° | 109.5° |
| H25 | C34 | H26 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C33 | C20 | 179.6° | 180.0° |
| C22 | C21 | C20 | C19 | 179.3° | 6.0° |
| C21 | C22 | H8 | H9 | 120.0° | 120.1° |
| C21 | C22 | H8 | H10 | 120.0° | 120.0° |
| C21 | C22 | H9 | H10 | 120.0° | 120.0° |
| C22 | C21 | C33 | H11 | 180.0° | 179.9° |
| C22 | C21 | C33 | H12 | 60.0° | 60.0° |
| C22 | C21 | C33 | H13 | 60.0° | 60.0° |
| C22 | C21 | C20 | H23 | 0.7° | 174.2° |
| C33 | C21 | C20 | C19 | 1.1° | 174.1° |
| C33 | C21 | C22 | H8 | 180.0° | 95.2° |
| C33 | C21 | C22 | H9 | 60.0° | 24.8° |
| C33 | C21 | C22 | H10 | 60.0° | 144.8° |
| C21 | C33 | H11 | H12 | 120.0° | 119.9° |
| C21 | C33 | H11 | H13 | 120.0° | 120.1° |
| C21 | C33 | H12 | H13 | 120.0° | 120.0° |
| C33 | C21 | C20 | H23 | 178.9° | 5.8° |
| C21 | C20 | C19 | H23 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 76.8° | 121.5° |
| C21 | C20 | C19 | H6 | 162.8° | 1.6° |
| C21 | C20 | C19 | H7 | 43.6° | 118.4° |
| C20 | C21 | C22 | H8 | 0.3° | 84.8° |
| C20 | C21 | C22 | H9 | 119.7° | 155.1° |
| C20 | C21 | C22 | H10 | 120.3° | 35.1° |
| C20 | C21 | C33 | H11 | 0.4° | 0.0° |
| C20 | C21 | C33 | H12 | 120.4° | 120.0° |
| C20 | C21 | C33 | H13 | 119.7° | 120.0° |
| C20 | C19 | C18 | H6 | 120.4° | 119.9° |
| C20 | C19 | C18 | H7 | 120.4° | 120.0° |
| C20 | C19 | C18 | C17 | 146.6° | 180.0° |
| C20 | C19 | C18 | H4 | 26.2° | 60.0° |
| C20 | C19 | C18 | H5 | 92.9° | 60.0° |
| C20 | C19 | H6 | H7 | 118.8° | 120.1° |
| C19 | C18 | C17 | C34 | 16.9° | 84.9° |
| C19 | C18 | C17 | H4 | 120.4° | 120.0° |
| C19 | C18 | C17 | H5 | 120.4° | 119.9° |
| C19 | C18 | C17 | C16 | 162.2° | 95.0° |
| C19 | C18 | H4 | H5 | 118.7° | 119.9° |
| C18 | C19 | H6 | H7 | 118.8° | 120.0° |
| C18 | C19 | C20 | H23 | 103.2° | 58.6° |
| C34 | C17 | C18 | C16 | 179.1° | 180.0° |
| C34 | C17 | C16 | C15 | 0.6° | 0.0° |
| C34 | C17 | C16 | H2 | 179.4° | 180.0° |
| C34 | C17 | C18 | H4 | 103.6° | 155.0° |
| C34 | C17 | C18 | H5 | 137.3° | 35.0° |
| C17 | C34 | H24 | H25 | 120.0° | 120.0° |
| C17 | C34 | H24 | H26 | 120.0° | 120.0° |
| C17 | C34 | H25 | H26 | 120.0° | 119.9° |
| C18 | C17 | C16 | C15 | 179.6° | 180.0° |
| C18 | C17 | C16 | H2 | 0.5° | 0.0° |
| C17 | C18 | H4 | H5 | 118.7° | 120.1° |
| C17 | C18 | C19 | H6 | 93.0° | 60.0° |
| C17 | C18 | C19 | H7 | 26.2° | 60.0° |
| C18 | C17 | C34 | H24 | 180.0° | 90.0° |
| C18 | C17 | C34 | H25 | 60.0° | 150.0° |
| C18 | C17 | C34 | H26 | 60.0° | 30.0° |
| C17 | C16 | C15 | H2 | 180.0° | 180.0° |
| C17 | C16 | C15 | O14 | 137.2° | 135.0° |
| C16 | C17 | C18 | H4 | 77.3° | 25.0° |
| C16 | C17 | C18 | H5 | 41.8° | 145.0° |
| C17 | C16 | C15 | H20 | 17.3° | 105.0° |
| C17 | C16 | C15 | H21 | 102.8° | 15.0° |
| C16 | C17 | C34 | H24 | 0.9° | 90.0° |
| C16 | C17 | C34 | H25 | 119.1° | 30.1° |
| C16 | C17 | C34 | H26 | 120.9° | 150.0° |
| C16 | C15 | O14 | H20 | 119.9° | 119.9° |
| C16 | C15 | O14 | H21 | 119.9° | 120.0° |
| C16 | C15 | O14 | P02 | 73.7° | 180.0° |
| C16 | C15 | H20 | H21 | 120.2° | 120.0° |
| C15 | O14 | P02 | O01 | 10.5° | 55.1° |
| C15 | O14 | P02 | O03 | 130.0° | 65.0° |
| C15 | O14 | P02 | O04 | 110.1° | 175.0° |
| O14 | C15 | C16 | H2 | 42.8° | 45.0° |
| O14 | C15 | H20 | H21 | 120.2° | 120.0° |
| O01 | P02 | O14 | O03 | 119.4° | 120.0° |
| O01 | P02 | O14 | O04 | 120.7° | 119.9° |
| O01 | P02 | O03 | O04 | 121.0° | 119.9° |
| O01 | P02 | O04 | C05 | 160.8° | 55.0° |
| O01 | P02 | O03 | H27 | 0.0° | 180.0° |
| O14 | P02 | O03 | O04 | 118.6° | 120.0° |
| O14 | P02 | O04 | C05 | 78.8° | 175.0° |
| P02 | O14 | C15 | H20 | 46.3° | 60.0° |
| P02 | O14 | C15 | H21 | 166.4° | 60.0° |
| O14 | P02 | O03 | H27 | 120.4° | 60.0° |
| O03 | P02 | O04 | C05 | 41.1° | 64.9° |
| P02 | O04 | C05 | O11 | 86.7° | 91.4° |
| P02 | O04 | C05 | C06 | 160.0° | 153.1° |
| P02 | O04 | C05 | H14 | 37.0° | 30.8° |
| O04 | P02 | O03 | H27 | 121.0° | 60.0° |
| O04 | C05 | O11 | C06 | 116.2° | 118.9° |
| O04 | C05 | O11 | H14 | 124.9° | 122.3° |
| O04 | C05 | C06 | H14 | 124.7° | 122.3° |
| O04 | C05 | O11 | C08 | 151.4° | 159.3° |
| O04 | C05 | C06 | O13 | 105.2° | 98.6° |
| O04 | C05 | C06 | C07 | 130.4° | 142.8° |
| O04 | C05 | C06 | H15 | 11.3° | 24.0° |
| O11 | C05 | C06 | H14 | 119.5° | 118.8° |
| O11 | C05 | C06 | O13 | 139.0° | 142.6° |
| O11 | C05 | C06 | C07 | 14.6° | 24.0° |
| C05 | O11 | C08 | C07 | 38.0° | 40.5° |
| C05 | O11 | C08 | C09 | 156.4° | 159.3° |
| O11 | C05 | C06 | H15 | 104.5° | 94.8° |
| C05 | O11 | C08 | H17 | 79.7° | 78.4° |
| C06 | C05 | O11 | C08 | 35.2° | 40.5° |
| C05 | C06 | O13 | C07 | 119.0° | 114.6° |
| C05 | C06 | O13 | H15 | 115.9° | 122.6° |
| C05 | C06 | C07 | H15 | 116.1° | 118.7° |
| C05 | C06 | C07 | C08 | 6.4° | 0.0° |
| C05 | C06 | C07 | O12 | 127.4° | 118.6° |
| C05 | C06 | O13 | H1 | 180.0° | 61.5° |
| C05 | C06 | C07 | H16 | 108.9° | 118.8° |
| O11 | C08 | C07 | C06 | 31.2° | 24.0° |
| O11 | C08 | C09 | O10 | 49.5° | 69.6° |
| O11 | C08 | C07 | C09 | 118.1° | 118.8° |
| O11 | C08 | C07 | H17 | 121.9° | 118.9° |
| O11 | C08 | C09 | H17 | 126.0° | 122.3° |
| O11 | C08 | C07 | O12 | 154.5° | 142.6° |
| C08 | O11 | C05 | H14 | 83.7° | 78.4° |
| O11 | C08 | C07 | H16 | 87.9° | 94.7° |
| O11 | C08 | C09 | H18 | 169.4° | 170.4° |
| O11 | C08 | C09 | H19 | 70.5° | 50.4° |
| O13 | C06 | C07 | H15 | 123.2° | 122.7° |
| O13 | C06 | C07 | C08 | 114.3° | 118.6° |
| O13 | C06 | C07 | O12 | 6.7° | 0.0° |
| O13 | C06 | C05 | H14 | 19.5° | 23.8° |
| O13 | C06 | C07 | H16 | 130.4° | 122.6° |
| C06 | C07 | C08 | O12 | 123.3° | 118.7° |
| C06 | C07 | C08 | H16 | 119.1° | 118.7° |
| C06 | C07 | C08 | C09 | 149.3° | 142.8° |
| C06 | C07 | O12 | H16 | 125.3° | 122.6° |
| C07 | C06 | O13 | H1 | 61.0° | 176.1° |
| C07 | C06 | C05 | H14 | 104.9° | 94.9° |
| C06 | C07 | C08 | H17 | 90.7° | 95.0° |
| C06 | C07 | O12 | H29 | 180.0° | 61.5° |
| O10 | C09 | C08 | C07 | 66.2° | 175.0° |
| O10 | C09 | C08 | H18 | 120.0° | 120.0° |
| O10 | C09 | C08 | H19 | 119.9° | 120.0° |
| O10 | C09 | C08 | H17 | 175.5° | 52.7° |
| O10 | C09 | H18 | H19 | 120.2° | 120.0° |
| C07 | C08 | C09 | H17 | 118.3° | 122.3° |
| C08 | C07 | O12 | H16 | 116.0° | 122.7° |
| C08 | C07 | C06 | H15 | 122.5° | 118.7° |
| C07 | C08 | C09 | H18 | 53.8° | 55.0° |
| C07 | C08 | C09 | H19 | 173.9° | 65.0° |
| C08 | C07 | O12 | H29 | 61.3° | 176.2° |
| C09 | C08 | C07 | O12 | 87.3° | 98.6° |
| C09 | C08 | C07 | H16 | 30.3° | 24.1° |
| C08 | C09 | H18 | H19 | 120.1° | 120.0° |
| C08 | C09 | O10 | H28 | 180.0° | 180.0° |
| O12 | C07 | C06 | H15 | 116.5° | 122.7° |
| O12 | C07 | C08 | H17 | 32.6° | 23.7° |
| H1 | O13 | C06 | H15 | 64.1° | 61.1° |
| H2 | C16 | C15 | H20 | 162.7° | 75.0° |
| H2 | C16 | C15 | H21 | 77.2° | 165.0° |
| H4 | C18 | C19 | H6 | 146.6° | 60.0° |
| H4 | C18 | C19 | H7 | 94.2° | 180.0° |
| H5 | C18 | C19 | H6 | 27.5° | 180.0° |
| H5 | C18 | C19 | H7 | 146.7° | 60.0° |
| H6 | C19 | C20 | H23 | 17.2° | 178.5° |
| H7 | C19 | C20 | H23 | 136.4° | 61.4° |
| H8 | C22 | H9 | H10 | 120.0° | 120.0° |
| H11 | C33 | H12 | H13 | 120.0° | 120.0° |
| H14 | C05 | C06 | H15 | 136.0° | 146.3° |
| H15 | C06 | C07 | H16 | 7.2° | 0.1° |
| H16 | C07 | C08 | H17 | 150.2° | 146.3° |
| H16 | C07 | O12 | H29 | 54.7° | 61.1° |
| H17 | C08 | C09 | H18 | 64.5° | 67.3° |
| H17 | C08 | C09 | H19 | 55.6° | 172.7° |
| H18 | C09 | O10 | H28 | 60.1° | 60.0° |
| H19 | C09 | O10 | H28 | 60.0° | 60.0° |
| H24 | C34 | H25 | H26 | 120.0° | 120.0° |
