A1IWA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | trip | 1.17Å | 1.19Å | |
| C13 | C12 | sing | 1.47Å | 1.52Å | |
| O21 | C19 | doub | 1.21Å | 1.18Å | |
| C20 | C19 | sing | 1.51Å | 1.57Å | |
| C12 | O11 | sing | 1.43Å | 1.38Å | |
| C19 | O18 | sing | 1.34Å | 1.40Å | |
| O11 | C10 | sing | 1.36Å | 1.37Å | |
| C09 | C08 | doub | 1.38Å | 1.41Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C07 | C16 | doub | 1.38Å | 1.43Å | Aromatic |
| C07 | C06 | sing | 1.51Å | 1.57Å | |
| C06 | C05 | sing | 1.53Å | 1.51Å | |
| O18 | C17 | sing | 1.45Å | 1.42Å | |
| C05 | C17 | sing | 1.54Å | 1.69Å | |
| C05 | N04 | sing | 1.49Å | 1.33Å | |
| C17 | C02 | sing | 1.54Å | 1.31Å | |
| N04 | C03 | sing | 1.49Å | 1.58Å | |
| C02 | O01 | sing | 1.43Å | 1.47Å | |
| C02 | C03 | sing | 1.54Å | 1.61Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.08Å | 1.08Å | |
| C09 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.05Å | 1.06Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| N04 | H18 | sing | 1.01Å | 1.00Å | |
| O01 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 179.7° | 180.0° |
| C13 | C14 | H16 | 180.0° | 180.0° |
| C13 | C12 | O11 | 108.6° | 109.4° |
| C13 | C12 | H14 | 109.7° | 109.5° |
| C13 | C12 | H15 | 109.7° | 109.5° |
| O21 | C19 | C20 | 120.2° | 120.0° |
| O21 | C19 | O18 | 119.9° | 120.0° |
| C20 | C19 | O18 | 120.0° | 120.0° |
| C19 | C20 | H3 | 109.5° | 109.5° |
| C19 | C20 | H4 | 109.5° | 109.5° |
| C19 | C20 | H5 | 109.4° | 109.5° |
| C12 | O11 | C10 | 114.2° | 117.0° |
| O11 | C12 | H14 | 109.7° | 109.5° |
| O11 | C12 | H15 | 109.7° | 109.4° |
| C19 | O18 | C17 | 115.4° | 117.0° |
| O11 | C10 | C09 | 120.3° | 120.1° |
| O11 | C10 | C15 | 119.8° | 120.1° |
| C08 | C09 | C10 | 120.1° | 120.0° |
| C09 | C08 | C07 | 120.0° | 120.0° |
| C09 | C08 | H12 | 120.0° | 120.0° |
| C08 | C09 | H13 | 120.0° | 120.0° |
| C09 | C10 | C15 | 119.9° | 119.9° |
| C10 | C09 | H13 | 120.0° | 120.0° |
| C08 | C07 | C16 | 120.0° | 120.1° |
| C08 | C07 | C06 | 119.4° | 120.0° |
| C07 | C08 | H12 | 120.0° | 120.0° |
| C10 | C15 | C16 | 120.2° | 120.0° |
| C10 | C15 | H1 | 119.9° | 120.0° |
| C15 | C16 | C07 | 119.8° | 120.1° |
| C16 | C15 | H1 | 119.9° | 120.0° |
| C15 | C16 | H17 | 120.1° | 120.0° |
| C16 | C07 | C06 | 120.6° | 119.9° |
| C07 | C16 | H17 | 120.1° | 119.9° |
| C07 | C06 | C05 | 108.7° | 109.5° |
| C07 | C06 | H10 | 109.6° | 109.5° |
| C07 | C06 | H11 | 109.6° | 109.4° |
| C06 | C05 | C17 | 111.9° | 110.4° |
| C06 | C05 | N04 | 110.8° | 110.4° |
| C06 | C05 | H9 | 109.7° | 110.5° |
| C05 | C06 | H10 | 109.7° | 109.5° |
| C05 | C06 | H11 | 109.7° | 109.5° |
| O18 | C17 | C05 | 111.0° | 110.4° |
| O18 | C17 | C02 | 108.6° | 110.3° |
| O18 | C17 | H2 | 111.7° | 110.4° |
| C17 | C05 | N04 | 104.5° | 104.6° |
| C05 | C17 | C02 | 103.4° | 105.0° |
| C05 | C17 | H2 | 108.2° | 110.3° |
| C17 | C05 | H9 | 107.5° | 110.4° |
| C05 | N04 | C03 | 104.5° | 104.2° |
| N04 | C05 | H9 | 112.4° | 110.4° |
| C05 | N04 | H18 | 110.7° | 111.0° |
| C17 | C02 | O01 | 110.3° | 110.3° |
| C17 | C02 | C03 | 103.9° | 105.1° |
| C02 | C17 | H2 | 113.7° | 110.3° |
| C17 | C02 | H6 | 113.1° | 110.3° |
| N04 | C03 | C02 | 105.1° | 104.6° |
| N04 | C03 | H7 | 110.6° | 110.4° |
| N04 | C03 | H8 | 110.6° | 110.5° |
| C03 | N04 | H18 | 110.7° | 111.0° |
| O01 | C02 | C03 | 110.2° | 110.3° |
| O01 | C02 | H6 | 110.5° | 110.3° |
| C02 | O01 | H20 | 109.5° | 114.0° |
| C03 | C02 | H6 | 108.6° | 110.4° |
| C02 | C03 | H7 | 110.6° | 110.4° |
| C02 | C03 | H8 | 110.6° | 110.5° |
| H3 | C20 | H4 | 109.5° | 109.4° |
| H3 | C20 | H5 | 109.5° | 109.5° |
| H4 | C20 | H5 | 109.5° | 109.5° |
| H7 | C03 | H8 | 109.5° | 110.3° |
| H10 | C06 | H11 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | O11 | 109.6° | 149.7° |
| C14 | C13 | C12 | H14 | 10.2° | 29.8° |
| C14 | C13 | C12 | H15 | 130.5° | 90.3° |
| C13 | C12 | O11 | H14 | 119.8° | 120.0° |
| C13 | C12 | O11 | H15 | 119.9° | 120.0° |
| C13 | C12 | O11 | C10 | 88.1° | 180.0° |
| C13 | C12 | H14 | H15 | 120.4° | 120.1° |
| C12 | C13 | C14 | H16 | 125.9° | 105.5° |
| O21 | C19 | C20 | O18 | 179.4° | 180.0° |
| O21 | C19 | O18 | C17 | 4.2° | 0.0° |
| O21 | C19 | C20 | H3 | 0.0° | 179.9° |
| O21 | C19 | C20 | H4 | 120.0° | 60.0° |
| O21 | C19 | C20 | H5 | 120.0° | 60.0° |
| C20 | C19 | O18 | C17 | 175.2° | 180.0° |
| C19 | C20 | H3 | H4 | 120.0° | 120.0° |
| C19 | C20 | H3 | H5 | 120.0° | 120.0° |
| C19 | C20 | H4 | H5 | 120.0° | 120.0° |
| C12 | O11 | C10 | C09 | 16.1° | 0.3° |
| C12 | O11 | C10 | C15 | 163.5° | 180.0° |
| O11 | C12 | H14 | H15 | 120.4° | 119.9° |
| C19 | O18 | C17 | C05 | 101.2° | 152.9° |
| C19 | O18 | C17 | C02 | 145.8° | 91.5° |
| C19 | O18 | C17 | H2 | 19.6° | 30.7° |
| O18 | C19 | C20 | H3 | 179.4° | 0.0° |
| O18 | C19 | C20 | H4 | 60.6° | 119.9° |
| O18 | C19 | C20 | H5 | 59.4° | 120.0° |
| O11 | C10 | C09 | C08 | 179.6° | 179.7° |
| O11 | C10 | C09 | C15 | 179.6° | 179.7° |
| O11 | C10 | C15 | C16 | 179.8° | 179.7° |
| O11 | C10 | C15 | H1 | 0.2° | 0.3° |
| O11 | C10 | C09 | H13 | 0.4° | 0.3° |
| C10 | O11 | C12 | H14 | 31.8° | 60.0° |
| C10 | O11 | C12 | H15 | 152.1° | 60.0° |
| C08 | C09 | C10 | H13 | 180.0° | 180.0° |
| C09 | C08 | C07 | H12 | 180.0° | 179.9° |
| C08 | C09 | C10 | C15 | 0.0° | 0.0° |
| C09 | C08 | C07 | C16 | 0.1° | 0.1° |
| C09 | C08 | C07 | C06 | 179.8° | 180.0° |
| C10 | C09 | C08 | C07 | 0.1° | 0.0° |
| C09 | C10 | C15 | C16 | 0.2° | 0.0° |
| C09 | C10 | C15 | H1 | 179.9° | 180.0° |
| C10 | C09 | C08 | H12 | 179.9° | 180.0° |
| C08 | C07 | C16 | C15 | 0.0° | 0.1° |
| C08 | C07 | C16 | C06 | 179.9° | 179.9° |
| C08 | C07 | C06 | C05 | 56.9° | 89.9° |
| C08 | C07 | C06 | H10 | 176.8° | 150.0° |
| C08 | C07 | C06 | H11 | 63.0° | 30.1° |
| C07 | C08 | C09 | H13 | 179.9° | 180.0° |
| C08 | C07 | C16 | H17 | 180.0° | 180.0° |
| C10 | C15 | C16 | H1 | 180.0° | 179.9° |
| C10 | C15 | C16 | C07 | 0.2° | 0.0° |
| C15 | C10 | C09 | H13 | 180.0° | 180.0° |
| C10 | C15 | C16 | H17 | 179.8° | 180.0° |
| C15 | C16 | C07 | H17 | 180.0° | 180.0° |
| C15 | C16 | C07 | C06 | 179.9° | 180.0° |
| C16 | C07 | C06 | C05 | 123.0° | 90.0° |
| C07 | C16 | C15 | H1 | 179.9° | 179.9° |
| C16 | C07 | C06 | H10 | 3.1° | 30.1° |
| C16 | C07 | C06 | H11 | 117.1° | 150.0° |
| C16 | C07 | C08 | H12 | 179.9° | 180.0° |
| C07 | C06 | C05 | H10 | 119.9° | 120.0° |
| C07 | C06 | C05 | H11 | 119.9° | 119.9° |
| C07 | C06 | C05 | C17 | 175.5° | 175.0° |
| C07 | C06 | C05 | N04 | 68.4° | 69.8° |
| C07 | C06 | C05 | H9 | 56.2° | 52.6° |
| C07 | C06 | H10 | H11 | 120.3° | 119.9° |
| C06 | C07 | C08 | H12 | 0.2° | 0.1° |
| C06 | C07 | C16 | H17 | 0.1° | 0.1° |
| C06 | C05 | C17 | O18 | 50.0° | 23.7° |
| C06 | C05 | C17 | N04 | 119.9° | 118.8° |
| C06 | C05 | C17 | H9 | 120.5° | 122.4° |
| C06 | C05 | N04 | H9 | 123.1° | 122.5° |
| C06 | C05 | C17 | C02 | 166.2° | 142.7° |
| C06 | C05 | N04 | C03 | 151.0° | 158.2° |
| C06 | C05 | C17 | H2 | 72.9° | 98.5° |
| C05 | C06 | H10 | H11 | 120.4° | 120.0° |
| C06 | C05 | N04 | H18 | 89.7° | 82.2° |
| O18 | C17 | C05 | C02 | 116.2° | 118.9° |
| O18 | C17 | C05 | H2 | 122.9° | 122.2° |
| O18 | C17 | C05 | N04 | 69.9° | 95.0° |
| O18 | C17 | C02 | H2 | 125.1° | 122.2° |
| O18 | C17 | C02 | O01 | 159.9° | 122.1° |
| O18 | C17 | C02 | C03 | 82.1° | 119.0° |
| O18 | C17 | C02 | H6 | 35.5° | 0.1° |
| O18 | C17 | C05 | H9 | 170.5° | 146.1° |
| C17 | C05 | N04 | H9 | 116.2° | 118.8° |
| C05 | C17 | C02 | H2 | 117.0° | 118.8° |
| C17 | C05 | N04 | C03 | 30.4° | 39.5° |
| C05 | C17 | C02 | O01 | 82.2° | 118.9° |
| C05 | C17 | C02 | C03 | 35.8° | 0.0° |
| C05 | C17 | C02 | H6 | 153.4° | 119.1° |
| C17 | C05 | C06 | H10 | 64.7° | 55.0° |
| C17 | C05 | C06 | H11 | 55.6° | 65.0° |
| C17 | C05 | N04 | H18 | 149.6° | 159.1° |
| N04 | C05 | C17 | C02 | 46.4° | 23.9° |
| C05 | N04 | C03 | H18 | 119.2° | 119.5° |
| C05 | N04 | C03 | C02 | 10.8° | 39.5° |
| N04 | C05 | C17 | H2 | 167.2° | 142.7° |
| C05 | N04 | C03 | H7 | 108.6° | 158.3° |
| C05 | N04 | C03 | H8 | 130.1° | 79.4° |
| N04 | C05 | C06 | H10 | 51.5° | 170.1° |
| N04 | C05 | C06 | H11 | 171.7° | 50.1° |
| C17 | C02 | C03 | N04 | 19.7° | 23.9° |
| C17 | C02 | O01 | C03 | 114.1° | 115.7° |
| C17 | C02 | O01 | H6 | 125.8° | 122.1° |
| C17 | C02 | C03 | H6 | 120.6° | 118.9° |
| C17 | C02 | C03 | H7 | 139.0° | 142.6° |
| C17 | C02 | C03 | H8 | 99.6° | 95.1° |
| C02 | C17 | C05 | H9 | 73.3° | 94.9° |
| C17 | C02 | O01 | H20 | 180.0° | 180.0° |
| N04 | C03 | C02 | O01 | 98.4° | 142.8° |
| N04 | C03 | C02 | H7 | 119.3° | 118.8° |
| N04 | C03 | C02 | H8 | 119.3° | 118.9° |
| N04 | C03 | C02 | H6 | 140.3° | 95.1° |
| N04 | C03 | H7 | H8 | 122.0° | 122.4° |
| C03 | N04 | C05 | H9 | 85.9° | 79.3° |
| O01 | C02 | C03 | H6 | 121.2° | 122.2° |
| O01 | C02 | C17 | H2 | 34.8° | 0.0° |
| O01 | C02 | C03 | H7 | 20.9° | 98.5° |
| O01 | C02 | C03 | H8 | 142.2° | 23.8° |
| C03 | C02 | C17 | H2 | 152.9° | 118.9° |
| C02 | C03 | H7 | H8 | 122.0° | 122.4° |
| C02 | C03 | N04 | H18 | 130.0° | 159.0° |
| C03 | C02 | O01 | H20 | 65.9° | 64.4° |
| H1 | C15 | C16 | H17 | 0.1° | 0.0° |
| H2 | C17 | C02 | H6 | 89.5° | 122.1° |
| H2 | C17 | C05 | H9 | 47.6° | 23.9° |
| H3 | C20 | H4 | H5 | 120.0° | 120.0° |
| H6 | C02 | C03 | H7 | 100.4° | 23.7° |
| H6 | C02 | C03 | H8 | 21.0° | 146.0° |
| H6 | C02 | O01 | H20 | 54.2° | 57.9° |
| H7 | C03 | N04 | H18 | 10.7° | 82.2° |
| H8 | C03 | N04 | H18 | 110.7° | 40.2° |
| H9 | C05 | C06 | H10 | 176.1° | 67.4° |
| H9 | C05 | C06 | H11 | 63.6° | 172.6° |
| H9 | C05 | N04 | H18 | 33.4° | 40.3° |
| H12 | C08 | C09 | H13 | 0.1° | 0.1° |
