A1EUW
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 | 1.54Å | 1.52Å | |
| C02 | C12 | sing | 1.52Å | 1.55Å | |
| O08 | C07 | doub | 1.21Å | 1.17Å | |
| C03 | C04 | sing | 1.53Å | 1.51Å | |
| C04 | C05 | sing | 1.54Å | 1.53Å | |
| C13 | C12 | sing | 1.52Å | 1.54Å | |
| C13 | C14 | sing | 1.54Å | 1.59Å | |
| C07 | O09 | sing | 1.35Å | 1.35Å | |
| C07 | C06 | sing | 1.51Å | 1.49Å | |
| C10 | O09 | sing | 1.45Å | 1.41Å | |
| C10 | O16 | sing | 1.43Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.60Å | |
| C12 | C11 | sing | 1.54Å | 1.50Å | |
| C20 | C06 | sing | 1.53Å | 1.52Å | |
| O16 | C15 | sing | 1.43Å | 1.38Å | |
| C11 | C05 | sing | 1.54Å | 1.57Å | |
| C11 | O18 | sing | 1.42Å | 1.29Å | |
| C14 | C15 | sing | 1.54Å | 1.59Å | |
| C05 | C06 | sing | 1.53Å | 1.57Å | |
| C15 | O17 | sing | 1.43Å | 1.24Å | |
| C15 | C19 | sing | 1.53Å | 1.51Å | |
| O18 | O17 | sing | 1.47Å | 1.21Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C02 | H10 | sing | 1.09Å | 1.10Å | |
| C03 | H11 | sing | 1.09Å | 1.10Å | |
| C03 | H12 | sing | 1.09Å | 1.10Å | |
| C04 | H13 | sing | 1.09Å | 1.10Å | |
| C04 | H14 | sing | 1.09Å | 1.10Å | |
| C05 | H15 | sing | 1.09Å | 1.10Å | |
| C06 | 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 | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 109.8° | 109.8° |
| C01 | C02 | C12 | 108.0° | 109.8° |
| C02 | C01 | H7 | 109.5° | 109.5° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C02 | C01 | H9 | 109.4° | 109.5° |
| C01 | C02 | H10 | 110.3° | 109.8° |
| C03 | C02 | C12 | 108.1° | 107.8° |
| C02 | C03 | C04 | 110.5° | 110.6° |
| C03 | C02 | H10 | 110.4° | 109.9° |
| C02 | C03 | H11 | 109.2° | 109.2° |
| C02 | C03 | H12 | 109.2° | 109.3° |
| C02 | C12 | C13 | 103.5° | 115.5° |
| C02 | C12 | C11 | 114.0° | 109.1° |
| C12 | C02 | H10 | 110.1° | 109.8° |
| C02 | C12 | H17 | 108.1° | 106.7° |
| O08 | C07 | O09 | 123.6° | 121.6° |
| O08 | C07 | C06 | 122.9° | 121.6° |
| C03 | C04 | C05 | 111.3° | 111.1° |
| C04 | C03 | H11 | 109.2° | 109.2° |
| C04 | C03 | H12 | 109.2° | 109.3° |
| C03 | C04 | H13 | 109.0° | 109.1° |
| C03 | C04 | H14 | 109.0° | 109.2° |
| C04 | C05 | C11 | 113.3° | 107.3° |
| C04 | C05 | C06 | 105.2° | 108.8° |
| C05 | C04 | H13 | 109.0° | 109.1° |
| C05 | C04 | H14 | 109.0° | 109.2° |
| C04 | C05 | H15 | 108.2° | 110.1° |
| C12 | C13 | C14 | 111.1° | 108.5° |
| C13 | C12 | C11 | 113.9° | 110.9° |
| C12 | C13 | H2 | 109.1° | 109.6° |
| C12 | C13 | H3 | 109.1° | 109.7° |
| C13 | C12 | H17 | 108.2° | 107.2° |
| C13 | C14 | C15 | 112.9° | 106.4° |
| C14 | C13 | H2 | 109.1° | 109.6° |
| C14 | C13 | H3 | 109.1° | 109.6° |
| C13 | C14 | H18 | 108.6° | 110.0° |
| C13 | C14 | H19 | 108.6° | 110.1° |
| O09 | C07 | C06 | 113.6° | 116.8° |
| C07 | O09 | C10 | 119.4° | 116.0° |
| C07 | C06 | C20 | 106.7° | 109.8° |
| C07 | C06 | C05 | 113.4° | 107.7° |
| C07 | C06 | H16 | 109.8° | 109.9° |
| O09 | C10 | O16 | 102.3° | 108.0° |
| O09 | C10 | C11 | 113.2° | 110.4° |
| O09 | C10 | H1 | 110.7° | 109.4° |
| O16 | C10 | C11 | 112.5° | 110.7° |
| C10 | O16 | C15 | 112.4° | 114.8° |
| O16 | C10 | H1 | 109.9° | 109.4° |
| C10 | C11 | C12 | 115.1° | 109.3° |
| C10 | C11 | C05 | 114.5° | 109.2° |
| C10 | C11 | O18 | 91.3° | 110.3° |
| C11 | C10 | H1 | 108.2° | 109.0° |
| C12 | C11 | C05 | 114.3° | 105.3° |
| C12 | C11 | O18 | 119.4° | 110.4° |
| C11 | C12 | H17 | 108.8° | 107.0° |
| C20 | C06 | C05 | 108.8° | 109.8° |
| C06 | C20 | H4 | 109.5° | 109.5° |
| C06 | C20 | H5 | 109.5° | 109.5° |
| C06 | C20 | H6 | 109.5° | 109.5° |
| C20 | C06 | H16 | 109.3° | 109.8° |
| O16 | C15 | C14 | 114.5° | 108.8° |
| O16 | C15 | O17 | 109.4° | 108.9° |
| O16 | C15 | C19 | 107.0° | 110.6° |
| C05 | C11 | O18 | 99.4° | 112.2° |
| C11 | C05 | C06 | 114.3° | 109.7° |
| C11 | C05 | H15 | 107.8° | 110.8° |
| C11 | O18 | O17 | 120.1° | 113.7° |
| C14 | C15 | O17 | 108.0° | 108.4° |
| C14 | C15 | C19 | 109.1° | 110.0° |
| C15 | C14 | H18 | 108.6° | 110.0° |
| C15 | C14 | H19 | 108.6° | 110.1° |
| C06 | C05 | H15 | 107.8° | 110.1° |
| C05 | C06 | H16 | 108.7° | 109.8° |
| O17 | C15 | C19 | 108.7° | 110.1° |
| C15 | O17 | O18 | 120.9° | 113.8° |
| C15 | C19 | H20 | 109.5° | 109.5° |
| C15 | C19 | H21 | 109.5° | 109.5° |
| C15 | C19 | H22 | 109.5° | 109.5° |
| H2 | C13 | H3 | 109.5° | 109.8° |
| H4 | C20 | H5 | 109.4° | 109.5° |
| H4 | C20 | H6 | 109.5° | 109.5° |
| H5 | C20 | H6 | 109.5° | 109.4° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H9 | 109.5° | 109.4° |
| H8 | C01 | H9 | 109.5° | 109.4° |
| H11 | C03 | H12 | 109.5° | 109.2° |
| H13 | C04 | H14 | 109.5° | 109.1° |
| H18 | C14 | H19 | 109.5° | 110.1° |
| H20 | C19 | H21 | 109.5° | 109.5° |
| H20 | C19 | H22 | 109.5° | 109.5° |
| H21 | C19 | H22 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C12 | 117.6° | 119.6° |
| C01 | C02 | C03 | H10 | 121.9° | 120.8° |
| C01 | C02 | C12 | H10 | 120.6° | 120.8° |
| C01 | C02 | C03 | C04 | 179.0° | 176.0° |
| C01 | C02 | C12 | C13 | 61.2° | 50.6° |
| C01 | C02 | C12 | C11 | 174.5° | 176.4° |
| C02 | C01 | H7 | H8 | 120.0° | 120.1° |
| C02 | C01 | H7 | H9 | 120.0° | 120.0° |
| C02 | C01 | H8 | H9 | 120.0° | 120.0° |
| C01 | C02 | C03 | H11 | 60.8° | 55.8° |
| C01 | C02 | C03 | H12 | 58.9° | 63.7° |
| C01 | C02 | C12 | H17 | 53.4° | 68.3° |
| C03 | C02 | C12 | H10 | 120.7° | 119.6° |
| C02 | C03 | C04 | H11 | 120.2° | 120.3° |
| C02 | C03 | C04 | H12 | 120.1° | 120.3° |
| C02 | C03 | C04 | C05 | 60.9° | 56.0° |
| C03 | C02 | C12 | C13 | 179.9° | 170.2° |
| C03 | C02 | C12 | C11 | 55.8° | 64.0° |
| C03 | C02 | C01 | H7 | 180.0° | 60.0° |
| C03 | C02 | C01 | H8 | 60.0° | 180.0° |
| C03 | C02 | C01 | H9 | 60.0° | 60.0° |
| C02 | C03 | H11 | H12 | 119.6° | 119.4° |
| C02 | C03 | C04 | H13 | 178.8° | 176.4° |
| C02 | C03 | C04 | H14 | 59.4° | 64.5° |
| C03 | C02 | C12 | H17 | 65.3° | 51.3° |
| C12 | C02 | C03 | C04 | 63.4° | 56.4° |
| C02 | C12 | C13 | C11 | 124.3° | 124.8° |
| C02 | C12 | C13 | H17 | 114.6° | 118.7° |
| C02 | C12 | C13 | C14 | 179.7° | 66.5° |
| C02 | C12 | C11 | C10 | 90.7° | 48.2° |
| C02 | C12 | C11 | H17 | 120.8° | 115.1° |
| C02 | C12 | C11 | C05 | 44.8° | 69.0° |
| C02 | C12 | C11 | O18 | 162.3° | 169.7° |
| C02 | C12 | C13 | H2 | 60.0° | 53.2° |
| C02 | C12 | C13 | H3 | 59.5° | 173.8° |
| C12 | C02 | C01 | H7 | 62.3° | 58.4° |
| C12 | C02 | C01 | H8 | 177.7° | 61.7° |
| C12 | C02 | C01 | H9 | 57.7° | 178.4° |
| C12 | C02 | C03 | H11 | 56.8° | 63.8° |
| C12 | C02 | C03 | H12 | 176.5° | 176.7° |
| O08 | C07 | O09 | C06 | 179.9° | 179.9° |
| O08 | C07 | O09 | C10 | 119.0° | 118.3° |
| O08 | C07 | C06 | C20 | 9.2° | 83.0° |
| O08 | C07 | C06 | C05 | 129.1° | 157.5° |
| O08 | C07 | C06 | H16 | 109.1° | 37.9° |
| C03 | C04 | C05 | H13 | 120.3° | 120.4° |
| C03 | C04 | C05 | H14 | 120.3° | 120.5° |
| C03 | C04 | C05 | C11 | 47.9° | 60.5° |
| C03 | C04 | C05 | C06 | 173.5° | 179.1° |
| C04 | C03 | C02 | H10 | 57.1° | 63.2° |
| C04 | C03 | H11 | H12 | 119.5° | 119.4° |
| C03 | C04 | H13 | H14 | 119.2° | 119.2° |
| C03 | C04 | C05 | H15 | 71.5° | 60.1° |
| C04 | C05 | C06 | C07 | 90.3° | 78.9° |
| C04 | C05 | C11 | C10 | 95.4° | 52.1° |
| C04 | C05 | C11 | C12 | 40.5° | 65.2° |
| C04 | C05 | C06 | C20 | 28.3° | 40.7° |
| C04 | C05 | C11 | C06 | 120.5° | 118.1° |
| C04 | C05 | C11 | H15 | 119.7° | 120.2° |
| C04 | C05 | C11 | O18 | 168.8° | 174.8° |
| C04 | C05 | C06 | H15 | 115.3° | 120.8° |
| C05 | C04 | C03 | H11 | 59.3° | 64.3° |
| C05 | C04 | C03 | H12 | 179.0° | 176.3° |
| C05 | C04 | H13 | H14 | 119.2° | 119.2° |
| C04 | C05 | C06 | H16 | 147.3° | 161.5° |
| C12 | C13 | C14 | H2 | 120.2° | 119.7° |
| C12 | C13 | C14 | H3 | 120.2° | 119.7° |
| C13 | C12 | C11 | C10 | 27.8° | 80.2° |
| C13 | C12 | C11 | H17 | 120.8° | 116.6° |
| C13 | C12 | C11 | C05 | 163.3° | 162.6° |
| C13 | C12 | C11 | O18 | 79.3° | 41.3° |
| C12 | C13 | C14 | C15 | 48.2° | 77.3° |
| C12 | C13 | H2 | H3 | 119.3° | 120.5° |
| C13 | C12 | C02 | H10 | 59.4° | 70.1° |
| C12 | C13 | C14 | H18 | 168.7° | 41.9° |
| C12 | C13 | C14 | H19 | 72.4° | 163.5° |
| C14 | C13 | C12 | C11 | 55.9° | 58.4° |
| C13 | C14 | C15 | O16 | 48.3° | 104.0° |
| C13 | C14 | C15 | H18 | 120.5° | 119.2° |
| C13 | C14 | C15 | H19 | 120.5° | 119.3° |
| C13 | C14 | C15 | O17 | 73.9° | 14.2° |
| C13 | C14 | C15 | C19 | 168.1° | 134.6° |
| C14 | C13 | H2 | H3 | 119.3° | 120.5° |
| C14 | C13 | C12 | H17 | 65.1° | 174.8° |
| C13 | C14 | H18 | H19 | 118.4° | 121.5° |
| C07 | O09 | C10 | O16 | 170.4° | 90.7° |
| C07 | O09 | C10 | C11 | 49.1° | 30.5° |
| O09 | C07 | C06 | C20 | 170.6° | 97.0° |
| O09 | C07 | C06 | C05 | 50.8° | 22.6° |
| C07 | O09 | C10 | H1 | 72.5° | 150.4° |
| O09 | C07 | C06 | H16 | 71.0° | 142.2° |
| C06 | C07 | O09 | C10 | 60.9° | 61.8° |
| C07 | C06 | C20 | C05 | 122.7° | 118.2° |
| C07 | C06 | C20 | H16 | 118.7° | 120.9° |
| C07 | C06 | C05 | C11 | 34.7° | 38.3° |
| C07 | C06 | C05 | H16 | 122.4° | 119.6° |
| C07 | C06 | C20 | H4 | 180.0° | 58.2° |
| C07 | C06 | C20 | H5 | 60.0° | 61.8° |
| C07 | C06 | C20 | H6 | 60.0° | 178.2° |
| C07 | C06 | C05 | H15 | 154.4° | 160.4° |
| O09 | C10 | O16 | C11 | 121.7° | 121.0° |
| O09 | C10 | O16 | H1 | 117.6° | 118.9° |
| O09 | C10 | C11 | H1 | 123.1° | 120.1° |
| O09 | C10 | C11 | C12 | 165.4° | 145.5° |
| O09 | C10 | O16 | C15 | 128.0° | 155.0° |
| O09 | C10 | C11 | C05 | 30.0° | 30.8° |
| O09 | C10 | C11 | O18 | 71.0° | 93.0° |
| O16 | C10 | C11 | H1 | 121.6° | 120.3° |
| O16 | C10 | C11 | C12 | 79.2° | 95.0° |
| O16 | C10 | C11 | C05 | 145.3° | 150.3° |
| O16 | C10 | C11 | O18 | 44.3° | 26.5° |
| C10 | O16 | C15 | C14 | 76.4° | 52.2° |
| C10 | O16 | C15 | O17 | 45.0° | 65.7° |
| C10 | O16 | C15 | C19 | 162.6° | 173.2° |
| C10 | C11 | C12 | C05 | 135.6° | 117.2° |
| C10 | C11 | C12 | O18 | 107.0° | 121.5° |
| C11 | C10 | O16 | C15 | 6.3° | 34.0° |
| C10 | C11 | C05 | O18 | 95.8° | 122.7° |
| C10 | C11 | C05 | C06 | 25.2° | 66.0° |
| C10 | C11 | O18 | O17 | 74.7° | 57.7° |
| C10 | C11 | C05 | H15 | 144.9° | 172.3° |
| C10 | C11 | C12 | H17 | 148.5° | 163.2° |
| C12 | C11 | C05 | O18 | 128.4° | 120.1° |
| C12 | C11 | C05 | C06 | 161.0° | 176.8° |
| C12 | C11 | O18 | O17 | 45.3° | 63.2° |
| C12 | C11 | C10 | H1 | 42.3° | 25.3° |
| C11 | C12 | C13 | H2 | 64.3° | 178.0° |
| C11 | C12 | C13 | H3 | 176.2° | 61.3° |
| C11 | C12 | C02 | H10 | 64.9° | 55.6° |
| C12 | C11 | C05 | H15 | 79.2° | 55.1° |
| C20 | C06 | C05 | C11 | 153.3° | 157.8° |
| C20 | C06 | C05 | H16 | 119.0° | 120.9° |
| C06 | C20 | H4 | H5 | 120.0° | 120.0° |
| C06 | C20 | H4 | H6 | 120.0° | 120.0° |
| C06 | C20 | H5 | H6 | 120.0° | 120.0° |
| C20 | C06 | C05 | H15 | 87.0° | 80.1° |
| O16 | C15 | C14 | O17 | 122.2° | 118.2° |
| O16 | C15 | C14 | C19 | 119.9° | 121.4° |
| O16 | C15 | O17 | C19 | 116.5° | 121.4° |
| O16 | C15 | O17 | O18 | 29.1° | 32.5° |
| C15 | O16 | C10 | H1 | 114.4° | 86.1° |
| O16 | C15 | C14 | H18 | 72.3° | 15.1° |
| O16 | C15 | C14 | H19 | 168.8° | 136.7° |
| O16 | C15 | C19 | H20 | 180.0° | 60.3° |
| O16 | C15 | C19 | H21 | 60.0° | 59.7° |
| O16 | C15 | C19 | H22 | 60.0° | 179.6° |
| C11 | C05 | C06 | H15 | 119.7° | 122.1° |
| C05 | C11 | O18 | O17 | 170.2° | 179.8° |
| C05 | C11 | C10 | H1 | 93.1° | 89.3° |
| C11 | C05 | C04 | H13 | 168.2° | 179.1° |
| C11 | C05 | C04 | H14 | 72.4° | 60.0° |
| C11 | C05 | C06 | H16 | 87.7° | 81.3° |
| C05 | C11 | C12 | H17 | 75.9° | 46.1° |
| O18 | C11 | C05 | C06 | 70.6° | 56.7° |
| C11 | O18 | O17 | C15 | 42.9° | 27.2° |
| O18 | C11 | C10 | H1 | 165.9° | 146.9° |
| O18 | C11 | C05 | H15 | 49.1° | 65.0° |
| O18 | C11 | C12 | H17 | 41.5° | 75.3° |
| C14 | C15 | O17 | C19 | 118.2° | 120.4° |
| C14 | C15 | O17 | O18 | 96.2° | 85.8° |
| C15 | C14 | C13 | H2 | 72.1° | 163.1° |
| C15 | C14 | C13 | H3 | 168.4° | 42.4° |
| C15 | C14 | H18 | H19 | 118.4° | 121.5° |
| C14 | C15 | C19 | H20 | 55.6° | 179.4° |
| C14 | C15 | C19 | H21 | 175.6° | 60.6° |
| C14 | C15 | C19 | H22 | 64.4° | 59.4° |
| C05 | C06 | C20 | H4 | 57.2° | 60.0° |
| C05 | C06 | C20 | H5 | 62.7° | 180.0° |
| C05 | C06 | C20 | H6 | 177.3° | 60.0° |
| C06 | C05 | C04 | H13 | 66.2° | 60.5° |
| C06 | C05 | C04 | H14 | 53.2° | 58.6° |
| O17 | C15 | C14 | H18 | 165.6° | 133.4° |
| O17 | C15 | C14 | H19 | 46.6° | 105.1° |
| O17 | C15 | C19 | H20 | 62.0° | 60.0° |
| O17 | C15 | C19 | H21 | 58.1° | 180.0° |
| O17 | C15 | C19 | H22 | 178.0° | 60.0° |
| C19 | C15 | O17 | O18 | 145.6° | 153.9° |
| C19 | C15 | C14 | H18 | 47.6° | 106.2° |
| C19 | C15 | C14 | H19 | 71.3° | 15.3° |
| C15 | C19 | H20 | H21 | 120.0° | 120.0° |
| C15 | C19 | H20 | H22 | 120.0° | 120.0° |
| C15 | C19 | H21 | H22 | 120.0° | 120.0° |
| H2 | C13 | C12 | H17 | 174.6° | 65.5° |
| H2 | C13 | C14 | H18 | 48.4° | 77.8° |
| H2 | C13 | C14 | H19 | 167.4° | 43.8° |
| H3 | C13 | C12 | H17 | 55.1° | 55.1° |
| H3 | C13 | C14 | H18 | 71.1° | 161.6° |
| H3 | C13 | C14 | H19 | 47.9° | 76.8° |
| H4 | C20 | H5 | H6 | 120.0° | 120.0° |
| H4 | C20 | C06 | H16 | 61.3° | 179.1° |
| H5 | C20 | C06 | H16 | 178.7° | 59.1° |
| H6 | C20 | C06 | H16 | 58.7° | 60.9° |
| H7 | C01 | H8 | H9 | 120.0° | 119.9° |
| H7 | C01 | C02 | H10 | 58.1° | 179.1° |
| H8 | C01 | C02 | H10 | 61.9° | 59.1° |
| H9 | C01 | C02 | H10 | 178.1° | 60.9° |
| H10 | C02 | C03 | H11 | 177.3° | 176.6° |
| H10 | C02 | C03 | H12 | 63.0° | 57.1° |
| H10 | C02 | C12 | H17 | 174.0° | 170.9° |
| H11 | C03 | C04 | H13 | 61.0° | 56.1° |
| H11 | C03 | C04 | H14 | 179.6° | 175.2° |
| H12 | C03 | C04 | H13 | 58.7° | 63.3° |
| H12 | C03 | C04 | H14 | 60.8° | 55.8° |
| H13 | C04 | C05 | H15 | 48.8° | 60.3° |
| H14 | C04 | C05 | H15 | 168.2° | 179.4° |
| H15 | C05 | C06 | H16 | 32.0° | 40.7° |
| H20 | C19 | H21 | H22 | 120.0° | 120.0° |
