A1I7J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.54Å | |
| C02 | O03 | sing | 1.45Å | 1.42Å | |
| O03 | C04 | sing | 1.34Å | 1.41Å | |
| O05 | C04 | doub | 1.21Å | 1.19Å | |
| C04 | C06 | sing | 1.51Å | 1.55Å | |
| C18 | C06 | sing | 1.53Å | 1.43Å | |
| C18 | C16 | sing | 1.52Å | 1.56Å | |
| O17 | C16 | doub | 1.21Å | 1.19Å | |
| C06 | C07 | sing | 1.53Å | 1.42Å | |
| C16 | C10 | sing | 1.48Å | 1.65Å | |
| C07 | C08 | sing | 1.52Å | 1.49Å | |
| C10 | C08 | sing | 1.48Å | 1.62Å | |
| C10 | C11 | doub | 1.38Å | 1.34Å | |
| O15 | C11 | sing | 1.34Å | 1.41Å | |
| C08 | O09 | doub | 1.21Å | 1.19Å | |
| C11 | C12 | sing | 1.51Å | 1.55Å | |
| C12 | C14 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| O15 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | O03 | 109.7° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.4° |
| C01 | C02 | H4 | 109.4° | 109.5° |
| C01 | C02 | H5 | 109.4° | 109.5° |
| C02 | O03 | C04 | 112.0° | 117.1° |
| O03 | C02 | H4 | 109.4° | 109.4° |
| O03 | C02 | H5 | 109.4° | 109.5° |
| O03 | C04 | O05 | 119.6° | 120.0° |
| O03 | C04 | C06 | 120.9° | 120.0° |
| O05 | C04 | C06 | 119.5° | 120.0° |
| C04 | C06 | C18 | 106.0° | 109.3° |
| C04 | C06 | C07 | 109.1° | 109.4° |
| C04 | C06 | H6 | 107.7° | 109.4° |
| C06 | C18 | C16 | 116.3° | 108.9° |
| C18 | C06 | C07 | 115.3° | 110.0° |
| C18 | C06 | H6 | 109.1° | 109.3° |
| C06 | C18 | H14 | 107.7° | 109.6° |
| C06 | C18 | H15 | 107.7° | 109.6° |
| C18 | C16 | O17 | 115.2° | 121.7° |
| C18 | C16 | C10 | 115.3° | 116.5° |
| C16 | C18 | H14 | 107.7° | 109.5° |
| C16 | C18 | H15 | 107.7° | 109.6° |
| O17 | C16 | C10 | 116.9° | 121.8° |
| C06 | C07 | C08 | 112.7° | 108.9° |
| C07 | C06 | H6 | 109.4° | 109.4° |
| C06 | C07 | H7 | 108.7° | 109.6° |
| C06 | C07 | H8 | 108.7° | 109.6° |
| C16 | C10 | C08 | 113.9° | 115.2° |
| C16 | C10 | C11 | 122.5° | 122.4° |
| C07 | C08 | C10 | 115.6° | 116.5° |
| C07 | C08 | O09 | 117.7° | 121.8° |
| C08 | C07 | H7 | 108.6° | 109.5° |
| C08 | C07 | H8 | 108.7° | 109.6° |
| C08 | C10 | C11 | 123.6° | 122.4° |
| C10 | C08 | O09 | 119.9° | 121.8° |
| C10 | C11 | O15 | 120.6° | 120.0° |
| C10 | C11 | C12 | 120.2° | 120.0° |
| O15 | C11 | C12 | 119.1° | 120.0° |
| C11 | O15 | H16 | 109.5° | 117.0° |
| C11 | C12 | C14 | 116.0° | 117.5° |
| C11 | C12 | C13 | 115.3° | 117.5° |
| C11 | C12 | H9 | 117.4° | 115.6° |
| C14 | C12 | C13 | 60.2° | 60.0° |
| C12 | C14 | C13 | 60.0° | 60.0° |
| C14 | C12 | H9 | 117.7° | 117.5° |
| C12 | C14 | H12 | 120.0° | 117.5° |
| C12 | C14 | H13 | 120.0° | 117.5° |
| C12 | C13 | C14 | 59.8° | 60.0° |
| C13 | C12 | H9 | 117.7° | 117.5° |
| C12 | C13 | H10 | 120.1° | 117.5° |
| C12 | C13 | H11 | 120.0° | 117.5° |
| C14 | C13 | H10 | 120.0° | 117.5° |
| C14 | C13 | H11 | 120.0° | 117.5° |
| C13 | C14 | H12 | 120.0° | 117.5° |
| C13 | C14 | H13 | 120.0° | 117.5° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H4 | C02 | H5 | 109.5° | 109.4° |
| H7 | C07 | H8 | 109.4° | 109.7° |
| H10 | C13 | H11 | 109.5° | 115.6° |
| H12 | C14 | H13 | 109.5° | 115.5° |
| H14 | C18 | H15 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | O03 | H4 | 120.0° | 120.0° |
| C01 | C02 | O03 | H5 | 120.0° | 120.1° |
| C01 | C02 | O03 | C04 | 154.7° | 180.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 119.9° |
| C01 | C02 | H4 | H5 | 119.9° | 120.0° |
| C02 | O03 | C04 | O05 | 50.5° | 0.0° |
| C02 | O03 | C04 | C06 | 127.9° | 180.0° |
| O03 | C02 | C01 | H1 | 180.0° | 60.0° |
| O03 | C02 | C01 | H2 | 60.0° | 60.1° |
| O03 | C02 | C01 | H3 | 60.0° | 180.0° |
| O03 | C02 | H4 | H5 | 119.9° | 119.9° |
| O03 | C04 | O05 | C06 | 178.4° | 180.0° |
| O03 | C04 | C06 | C18 | 98.0° | 59.4° |
| O03 | C04 | C06 | C07 | 26.7° | 179.9° |
| C04 | O03 | C02 | H4 | 85.3° | 59.9° |
| C04 | O03 | C02 | H5 | 34.6° | 60.0° |
| O03 | C04 | C06 | H6 | 145.3° | 60.2° |
| O05 | C04 | C06 | C18 | 80.4° | 120.5° |
| O05 | C04 | C06 | C07 | 154.9° | 0.0° |
| O05 | C04 | C06 | H6 | 36.3° | 119.8° |
| C04 | C06 | C18 | C07 | 120.8° | 120.1° |
| C04 | C06 | C18 | H6 | 115.7° | 119.7° |
| C04 | C06 | C18 | C16 | 173.5° | 179.6° |
| C04 | C06 | C07 | H6 | 117.5° | 119.8° |
| C04 | C06 | C07 | C08 | 175.6° | 179.5° |
| C04 | C06 | C07 | H7 | 55.1° | 59.8° |
| C04 | C06 | C07 | H8 | 63.9° | 60.7° |
| C04 | C06 | C18 | H14 | 52.6° | 60.7° |
| C04 | C06 | C18 | H15 | 65.5° | 59.7° |
| C06 | C18 | C16 | H14 | 121.0° | 119.8° |
| C06 | C18 | C16 | H15 | 121.0° | 119.8° |
| C06 | C18 | C16 | O17 | 164.5° | 130.4° |
| C18 | C06 | C07 | H6 | 123.3° | 120.1° |
| C06 | C18 | C16 | C10 | 23.6° | 49.6° |
| C18 | C06 | C07 | C08 | 65.3° | 60.4° |
| C18 | C06 | C07 | H7 | 174.2° | 179.9° |
| C18 | C06 | C07 | H8 | 55.2° | 59.5° |
| C06 | C18 | H14 | H15 | 116.9° | 120.3° |
| C18 | C16 | O17 | C10 | 140.2° | 180.0° |
| C16 | C18 | C06 | C07 | 52.7° | 60.3° |
| C18 | C16 | C10 | C08 | 9.2° | 39.0° |
| C18 | C16 | C10 | C11 | 171.6° | 141.1° |
| C16 | C18 | C06 | H6 | 70.8° | 59.9° |
| C16 | C18 | H14 | H15 | 116.9° | 120.3° |
| O17 | C16 | C10 | C08 | 149.3° | 141.0° |
| O17 | C16 | C10 | C11 | 31.5° | 39.0° |
| O17 | C16 | C18 | H14 | 43.5° | 109.8° |
| O17 | C16 | C18 | H15 | 74.6° | 10.6° |
| C06 | C07 | C08 | H7 | 120.5° | 119.8° |
| C06 | C07 | C08 | H8 | 120.5° | 119.9° |
| C06 | C07 | C08 | C10 | 47.7° | 49.7° |
| C06 | C07 | C08 | O09 | 103.6° | 130.4° |
| C06 | C07 | H7 | H8 | 118.5° | 120.4° |
| C07 | C06 | C18 | H14 | 68.3° | 59.4° |
| C07 | C06 | C18 | H15 | 173.7° | 179.9° |
| C16 | C10 | C08 | C07 | 20.8° | 39.0° |
| C16 | C10 | C08 | C11 | 179.2° | 179.9° |
| C16 | C10 | C11 | O15 | 0.6° | 180.0° |
| C16 | C10 | C08 | O09 | 129.7° | 141.0° |
| C16 | C10 | C11 | C12 | 179.7° | 0.0° |
| C10 | C16 | C18 | H14 | 97.3° | 70.2° |
| C10 | C16 | C18 | H15 | 144.6° | 169.4° |
| C07 | C08 | C10 | O09 | 150.6° | 179.9° |
| C07 | C08 | C10 | C11 | 160.0° | 141.0° |
| C08 | C07 | C06 | H6 | 58.0° | 59.7° |
| C08 | C07 | H7 | H8 | 118.5° | 120.3° |
| C08 | C10 | C11 | O15 | 179.7° | 0.1° |
| C08 | C10 | C11 | C12 | 0.6° | 179.9° |
| C10 | C08 | C07 | H7 | 168.1° | 169.4° |
| C10 | C08 | C07 | H8 | 72.9° | 70.2° |
| C10 | C11 | O15 | C12 | 179.7° | 180.0° |
| C11 | C10 | C08 | O09 | 49.4° | 38.9° |
| C10 | C11 | C12 | C14 | 150.0° | 120.0° |
| C10 | C11 | C12 | C13 | 142.4° | 171.3° |
| C10 | C11 | C12 | H9 | 3.1° | 25.7° |
| C10 | C11 | O15 | H16 | 11.1° | 179.9° |
| O15 | C11 | C12 | C14 | 29.7° | 60.0° |
| O15 | C11 | C12 | C13 | 37.9° | 8.7° |
| O15 | C11 | C12 | H9 | 176.5° | 154.3° |
| O09 | C08 | C07 | H7 | 16.9° | 10.6° |
| O09 | C08 | C07 | H8 | 135.9° | 109.8° |
| C11 | C12 | C14 | C13 | 105.5° | 107.5° |
| C11 | C12 | C14 | H9 | 146.8° | 145.0° |
| C11 | C12 | C13 | H9 | 145.4° | 145.0° |
| C11 | C12 | C13 | H10 | 2.6° | 0.1° |
| C11 | C12 | C13 | H11 | 143.8° | 145.0° |
| C11 | C12 | C14 | H12 | 145.0° | 145.1° |
| C11 | C12 | C14 | H13 | 4.0° | 0.0° |
| C12 | C11 | O15 | H16 | 168.6° | 0.0° |
| C14 | C12 | C13 | H9 | 107.8° | 107.5° |
| C12 | C14 | C13 | H12 | 109.4° | 107.5° |
| C12 | C14 | C13 | H13 | 109.5° | 107.5° |
| C14 | C12 | C13 | H10 | 109.4° | 107.4° |
| C14 | C12 | C13 | H11 | 109.4° | 107.5° |
| C12 | C14 | H12 | H13 | 144.7° | 145.7° |
| C12 | C13 | H10 | H11 | 144.8° | 145.8° |
| C14 | C13 | H10 | H11 | 144.8° | 145.7° |
| C13 | C14 | H12 | H13 | 144.8° | 145.7° |
| H1 | C01 | H2 | H3 | 119.9° | 120.0° |
| H1 | C01 | C02 | H4 | 60.0° | 60.0° |
| H1 | C01 | C02 | H5 | 60.0° | 180.0° |
| H2 | C01 | C02 | H4 | 60.0° | 180.0° |
| H2 | C01 | C02 | H5 | 180.0° | 60.0° |
| H3 | C01 | C02 | H4 | 180.0° | 60.0° |
| H3 | C01 | C02 | H5 | 60.0° | 59.9° |
| H6 | C06 | C07 | H7 | 62.5° | 60.1° |
| H6 | C06 | C07 | H8 | 178.5° | 179.5° |
| H6 | C06 | C18 | H14 | 168.2° | 179.6° |
| H6 | C06 | C18 | H15 | 50.2° | 60.0° |
| H9 | C12 | C13 | H10 | 142.8° | 145.1° |
| H9 | C12 | C13 | H11 | 1.7° | 0.0° |
| H9 | C12 | C14 | H12 | 1.8° | 0.0° |
| H9 | C12 | C14 | H13 | 142.8° | 145.0° |
| H10 | C13 | C14 | H12 | 141.1° | 145.0° |
| H10 | C13 | C14 | H13 | 0.0° | 0.0° |
| H11 | C13 | C14 | H12 | 0.0° | 0.0° |
| H11 | C13 | C14 | H13 | 141.1° | 144.9° |
