A1IXE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | C19 | sing | 1.44Å | 1.46Å | |
| O18 | C17 | sing | 1.44Å | 1.46Å | |
| C19 | C16 | sing | 1.53Å | 1.48Å | |
| C17 | C16 | sing | 1.53Å | 1.47Å | |
| C16 | C15 | sing | 1.55Å | 1.55Å | |
| C16 | N10 | sing | 1.44Å | 1.47Å | |
| C15 | C14 | sing | 1.48Å | 1.53Å | |
| O13 | C14 | sing | 1.42Å | 1.40Å | |
| O13 | C12 | sing | 1.40Å | 1.40Å | |
| N10 | C08 | sing | 1.35Å | 1.51Å | |
| N10 | C11 | sing | 1.49Å | 1.49Å | |
| N04 | N03 | sing | 1.28Å | 1.37Å | Aromatic |
| N04 | C05 | doub | 1.31Å | 1.31Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.57Å | |
| C07 | S06 | sing | 1.81Å | 1.87Å | |
| N03 | C02 | doub | 1.30Å | 1.36Å | Aromatic |
| C08 | O09 | doub | 1.21Å | 1.17Å | |
| C11 | C12 | sing | 1.55Å | 1.54Å | |
| C05 | S06 | sing | 1.76Å | 1.82Å | |
| C05 | N20 | sing | 1.37Å | 1.36Å | Aromatic |
| C02 | N20 | sing | 1.37Å | 1.35Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.52Å | |
| N20 | C21 | sing | 1.40Å | 1.45Å | |
| C21 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.51Å | 1.54Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C26 | H6 | sing | 1.08Å | 1.08Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| C25 | H23 | sing | 1.09Å | 1.10Å | |
| C27 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | O18 | C17 | 89.2° | 93.4° |
| O18 | C19 | C16 | 90.1° | 85.3° |
| O18 | C19 | H18 | 114.1° | 113.9° |
| O18 | C19 | H19 | 114.1° | 114.0° |
| O18 | C17 | C16 | 90.5° | 85.3° |
| O18 | C17 | H3 | 114.0° | 113.9° |
| O18 | C17 | H4 | 114.0° | 114.1° |
| C19 | C16 | C17 | 88.2° | 86.5° |
| C19 | C16 | C15 | 98.9° | 112.4° |
| C19 | C16 | N10 | 134.8° | 115.2° |
| C16 | C19 | H18 | 114.1° | 113.9° |
| C16 | C19 | H19 | 114.1° | 113.9° |
| C17 | C16 | C15 | 99.0° | 112.5° |
| C17 | C16 | N10 | 122.6° | 115.2° |
| C16 | C17 | H3 | 114.0° | 113.9° |
| C16 | C17 | H4 | 114.0° | 113.9° |
| C15 | C16 | N10 | 106.8° | 112.6° |
| C16 | C15 | C14 | 112.0° | 107.9° |
| C16 | C15 | H1 | 108.8° | 109.8° |
| C16 | C15 | H2 | 108.8° | 109.8° |
| C16 | N10 | C08 | 124.9° | 118.5° |
| C16 | N10 | C11 | 122.2° | 123.1° |
| C15 | C14 | O13 | 113.4° | 113.7° |
| C14 | C15 | H1 | 108.8° | 109.8° |
| C14 | C15 | H2 | 108.8° | 109.8° |
| C15 | C14 | H16 | 108.5° | 108.6° |
| C15 | C14 | H17 | 108.5° | 108.7° |
| C14 | O13 | C12 | 116.8° | 113.0° |
| O13 | C14 | H16 | 108.5° | 108.6° |
| O13 | C14 | H17 | 108.5° | 108.5° |
| O13 | C12 | C11 | 116.4° | 109.5° |
| O13 | C12 | H14 | 107.7° | 109.5° |
| O13 | C12 | H15 | 107.7° | 109.5° |
| C08 | N10 | C11 | 112.9° | 118.4° |
| N10 | C08 | C07 | 134.9° | 120.0° |
| N10 | C08 | O09 | 114.4° | 120.0° |
| N10 | C11 | C12 | 118.2° | 109.9° |
| N10 | C11 | H12 | 107.2° | 109.4° |
| N10 | C11 | H13 | 107.2° | 109.4° |
| N03 | N04 | C05 | 106.4° | 109.9° |
| N04 | N03 | C02 | 107.5° | 110.2° |
| N04 | C05 | S06 | 126.2° | 126.5° |
| N04 | C05 | N20 | 111.5° | 107.0° |
| C08 | C07 | S06 | 109.5° | 109.5° |
| C07 | C08 | O09 | 110.7° | 120.0° |
| C08 | C07 | H10 | 109.5° | 109.5° |
| C08 | C07 | H11 | 109.5° | 109.5° |
| C07 | S06 | C05 | 108.7° | 100.0° |
| S06 | C07 | H10 | 109.4° | 109.5° |
| S06 | C07 | H11 | 109.5° | 109.4° |
| N03 | C02 | N20 | 108.7° | 107.3° |
| N03 | C02 | C01 | 125.4° | 126.4° |
| C12 | C11 | H12 | 107.2° | 109.4° |
| C12 | C11 | H13 | 107.2° | 109.3° |
| C11 | C12 | H14 | 107.7° | 109.5° |
| C11 | C12 | H15 | 107.7° | 109.4° |
| S06 | C05 | N20 | 122.3° | 126.5° |
| C05 | N20 | C02 | 105.8° | 105.6° |
| C05 | N20 | C21 | 125.3° | 127.2° |
| N20 | C02 | C01 | 125.9° | 126.4° |
| C02 | N20 | C21 | 128.8° | 127.2° |
| C02 | C01 | H7 | 109.5° | 109.4° |
| C02 | C01 | H8 | 109.4° | 109.5° |
| C02 | C01 | H9 | 109.5° | 109.4° |
| N20 | C21 | C22 | 117.4° | 120.1° |
| N20 | C21 | C27 | 122.9° | 120.1° |
| C22 | C21 | C27 | 119.8° | 119.8° |
| C21 | C22 | C23 | 120.8° | 120.0° |
| C21 | C22 | H5 | 119.6° | 120.0° |
| C21 | C27 | C26 | 118.4° | 120.0° |
| C21 | C27 | H24 | 120.8° | 120.0° |
| C22 | C23 | C24 | 119.9° | 120.1° |
| C23 | C22 | H5 | 119.6° | 120.0° |
| C22 | C23 | H20 | 120.1° | 120.0° |
| C27 | C26 | C24 | 121.5° | 120.0° |
| C27 | C26 | H6 | 119.2° | 120.0° |
| C26 | C27 | H24 | 120.8° | 120.1° |
| C23 | C24 | C26 | 119.6° | 120.1° |
| C23 | C24 | C25 | 118.4° | 120.0° |
| C24 | C23 | H20 | 120.1° | 120.0° |
| C26 | C24 | C25 | 122.0° | 119.9° |
| C24 | C26 | H6 | 119.3° | 120.0° |
| C24 | C25 | H21 | 109.5° | 109.5° |
| C24 | C25 | H22 | 109.5° | 109.4° |
| C24 | C25 | H23 | 109.5° | 109.5° |
| H1 | C15 | H2 | 109.5° | 109.8° |
| H3 | C17 | H4 | 109.5° | 113.0° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H9 | 109.5° | 109.5° |
| H8 | C01 | H9 | 109.5° | 109.5° |
| H10 | C07 | H11 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.4° |
| H14 | C12 | H15 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 108.6° |
| H18 | C19 | H19 | 109.5° | 113.1° |
| H21 | C25 | H22 | 109.5° | 109.5° |
| H21 | C25 | H23 | 109.5° | 109.5° |
| H22 | C25 | H23 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C19 | C16 | H18 | 116.6° | 114.1° |
| O18 | C19 | C16 | H19 | 116.6° | 114.2° |
| C19 | O18 | C17 | C16 | 10.8° | 23.7° |
| O18 | C19 | C16 | C15 | 109.5° | 135.2° |
| O18 | C19 | C16 | N10 | 126.0° | 94.1° |
| C19 | O18 | C17 | H3 | 127.5° | 90.4° |
| C19 | O18 | C17 | H4 | 105.9° | 137.9° |
| O18 | C19 | H18 | H19 | 129.2° | 132.2° |
| O18 | C17 | C16 | H3 | 116.7° | 114.1° |
| O18 | C17 | C16 | H4 | 116.7° | 114.3° |
| O18 | C17 | C16 | C15 | 109.4° | 135.1° |
| O18 | C17 | C16 | N10 | 134.0° | 94.0° |
| O18 | C17 | H3 | H4 | 129.0° | 132.3° |
| C17 | O18 | C19 | H18 | 105.8° | 137.8° |
| C17 | O18 | C19 | H19 | 127.3° | 90.4° |
| C19 | C16 | C17 | C15 | 98.7° | 112.8° |
| C19 | C16 | C17 | N10 | 144.7° | 116.2° |
| C19 | C16 | C15 | N10 | 142.3° | 132.0° |
| C19 | C16 | C15 | C14 | 82.5° | 64.3° |
| C19 | C16 | N10 | C08 | 145.4° | 137.4° |
| C19 | C16 | N10 | C11 | 35.5° | 42.6° |
| C19 | C16 | C15 | H1 | 157.1° | 55.3° |
| C19 | C16 | C15 | H2 | 37.8° | 176.2° |
| C19 | C16 | C17 | H3 | 127.4° | 91.9° |
| C19 | C16 | C17 | H4 | 105.9° | 136.5° |
| C16 | C19 | H18 | H19 | 129.1° | 132.1° |
| C17 | C16 | C15 | N10 | 128.1° | 132.3° |
| C17 | C16 | C15 | C14 | 172.1° | 160.0° |
| C17 | C16 | N10 | C08 | 19.8° | 38.9° |
| C17 | C16 | N10 | C11 | 161.1° | 141.0° |
| C17 | C16 | C15 | H1 | 67.5° | 40.4° |
| C17 | C16 | C15 | H2 | 51.7° | 80.5° |
| C16 | C17 | H3 | H4 | 129.0° | 132.0° |
| C17 | C16 | C19 | H18 | 105.9° | 136.3° |
| C17 | C16 | C19 | H19 | 127.3° | 92.0° |
| C16 | C15 | C14 | H1 | 120.4° | 119.6° |
| C16 | C15 | C14 | H2 | 120.4° | 119.6° |
| C16 | C15 | C14 | O13 | 21.3° | 59.5° |
| C15 | C16 | N10 | C08 | 92.9° | 92.0° |
| C15 | C16 | N10 | C11 | 86.2° | 88.1° |
| C16 | C15 | H1 | H2 | 118.8° | 120.8° |
| C15 | C16 | C17 | H3 | 133.9° | 21.0° |
| C15 | C16 | C17 | H4 | 7.2° | 110.6° |
| C16 | C15 | C14 | H16 | 99.2° | 179.4° |
| C16 | C15 | C14 | H17 | 141.9° | 61.5° |
| C15 | C16 | C19 | H18 | 7.1° | 110.7° |
| C15 | C16 | C19 | H19 | 133.9° | 21.0° |
| N10 | C16 | C15 | C14 | 59.8° | 67.8° |
| C16 | N10 | C08 | C11 | 179.2° | 180.0° |
| C16 | N10 | C08 | C07 | 0.4° | 176.5° |
| C16 | N10 | C08 | O09 | 176.8° | 3.4° |
| C16 | N10 | C11 | C12 | 38.0° | 40.7° |
| N10 | C16 | C15 | H1 | 60.6° | 172.6° |
| N10 | C16 | C15 | H2 | 179.8° | 51.8° |
| N10 | C16 | C17 | H3 | 17.3° | 151.9° |
| N10 | C16 | C17 | H4 | 109.3° | 20.3° |
| C16 | N10 | C11 | H12 | 83.2° | 160.8° |
| C16 | N10 | C11 | H13 | 159.3° | 79.4° |
| N10 | C16 | C19 | H18 | 117.3° | 20.0° |
| N10 | C16 | C19 | H19 | 9.4° | 151.7° |
| C15 | C14 | O13 | H16 | 120.6° | 121.1° |
| C15 | C14 | O13 | H17 | 120.6° | 121.0° |
| C15 | C14 | O13 | C12 | 93.7° | 90.9° |
| C14 | C15 | H1 | H2 | 118.9° | 120.8° |
| C15 | C14 | H16 | H17 | 118.2° | 118.0° |
| C14 | O13 | C12 | C11 | 66.1° | 97.3° |
| O13 | C14 | C15 | H1 | 141.7° | 179.1° |
| O13 | C14 | C15 | H2 | 99.0° | 60.1° |
| C14 | O13 | C12 | H14 | 54.9° | 22.7° |
| C14 | O13 | C12 | H15 | 172.9° | 142.7° |
| O13 | C14 | H16 | H17 | 118.2° | 117.9° |
| O13 | C12 | C11 | N10 | 16.5° | 38.5° |
| O13 | C12 | C11 | H14 | 121.0° | 120.0° |
| O13 | C12 | C11 | H15 | 121.0° | 120.0° |
| O13 | C12 | C11 | H12 | 104.7° | 81.6° |
| O13 | C12 | C11 | H13 | 137.8° | 158.6° |
| O13 | C12 | H14 | H15 | 116.8° | 120.0° |
| C12 | O13 | C14 | H16 | 26.9° | 148.1° |
| C12 | O13 | C14 | H17 | 145.7° | 30.2° |
| N10 | C08 | C07 | O09 | 177.3° | 179.9° |
| N10 | C08 | C07 | S06 | 166.6° | 180.0° |
| C08 | N10 | C11 | C12 | 141.2° | 139.4° |
| N10 | C08 | C07 | H10 | 73.5° | 60.0° |
| N10 | C08 | C07 | H11 | 46.6° | 60.0° |
| C08 | N10 | C11 | H12 | 97.5° | 19.3° |
| C08 | N10 | C11 | H13 | 20.0° | 100.5° |
| C11 | N10 | C08 | C07 | 179.6° | 3.6° |
| C11 | N10 | C08 | O09 | 2.4° | 176.5° |
| N10 | C11 | C12 | H12 | 121.2° | 120.1° |
| N10 | C11 | C12 | H13 | 121.2° | 120.1° |
| N10 | C11 | H12 | H13 | 116.0° | 119.8° |
| N10 | C11 | C12 | H14 | 104.5° | 81.5° |
| N10 | C11 | C12 | H15 | 137.5° | 158.5° |
| N03 | N04 | C05 | S06 | 178.2° | 180.0° |
| N03 | N04 | C05 | N20 | 2.1° | 0.1° |
| N04 | N03 | C02 | N20 | 2.8° | 0.0° |
| N04 | N03 | C02 | C01 | 178.3° | 179.8° |
| N04 | C05 | S06 | C07 | 8.5° | 0.1° |
| C05 | N04 | N03 | C02 | 2.9° | 0.0° |
| N04 | C05 | S06 | N20 | 179.8° | 179.9° |
| N04 | C05 | N20 | C02 | 0.4° | 0.1° |
| N04 | C05 | N20 | C21 | 177.3° | 179.7° |
| C08 | C07 | S06 | H10 | 120.0° | 120.1° |
| C08 | C07 | S06 | H11 | 120.0° | 120.0° |
| C08 | C07 | S06 | C05 | 177.8° | 180.0° |
| C08 | C07 | H10 | H11 | 120.0° | 120.0° |
| S06 | C07 | C08 | O09 | 10.7° | 0.1° |
| C07 | S06 | C05 | N20 | 171.7° | 180.0° |
| S06 | C07 | H10 | H11 | 120.0° | 120.0° |
| N03 | C02 | N20 | C05 | 1.5° | 0.0° |
| N03 | C02 | N20 | C01 | 179.0° | 179.8° |
| N03 | C02 | N20 | C21 | 179.1° | 179.7° |
| N03 | C02 | C01 | H7 | 0.0° | 89.7° |
| N03 | C02 | C01 | H8 | 120.0° | 30.3° |
| N03 | C02 | C01 | H9 | 120.0° | 150.3° |
| O09 | C08 | C07 | H10 | 109.2° | 120.0° |
| O09 | C08 | C07 | H11 | 130.7° | 120.0° |
| C12 | C11 | H12 | H13 | 116.0° | 119.7° |
| C11 | C12 | H14 | H15 | 116.8° | 120.0° |
| S06 | C05 | N20 | C02 | 179.8° | 180.0° |
| S06 | C05 | N20 | C21 | 2.5° | 0.4° |
| C05 | S06 | C07 | H10 | 62.2° | 60.0° |
| C05 | S06 | C07 | H11 | 57.8° | 60.0° |
| C05 | N20 | C02 | C21 | 177.5° | 179.7° |
| C05 | N20 | C02 | C01 | 179.5° | 179.8° |
| C05 | N20 | C21 | C22 | 120.3° | 65.3° |
| C05 | N20 | C21 | C27 | 59.3° | 114.4° |
| C02 | N20 | C21 | C22 | 56.8° | 115.1° |
| C02 | N20 | C21 | C27 | 123.6° | 65.2° |
| N20 | C02 | C01 | H7 | 178.8° | 90.1° |
| N20 | C02 | C01 | H8 | 58.8° | 149.9° |
| N20 | C02 | C01 | H9 | 61.2° | 29.9° |
| C01 | C02 | N20 | C21 | 2.0° | 0.1° |
| C02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C02 | C01 | H7 | H9 | 120.0° | 120.0° |
| C02 | C01 | H8 | H9 | 120.0° | 120.0° |
| N20 | C21 | C22 | C27 | 179.6° | 179.7° |
| N20 | C21 | C22 | C23 | 178.6° | 179.8° |
| N20 | C21 | C27 | C26 | 179.9° | 179.7° |
| N20 | C21 | C22 | H5 | 1.4° | 0.4° |
| N20 | C21 | C27 | H24 | 0.1° | 0.3° |
| C21 | C22 | C23 | H5 | 180.0° | 179.9° |
| C22 | C21 | C27 | C26 | 0.5° | 0.1° |
| C21 | C22 | C23 | C24 | 2.2° | 0.1° |
| C21 | C22 | C23 | H20 | 177.8° | 179.9° |
| C22 | C21 | C27 | H24 | 179.5° | 179.9° |
| C27 | C21 | C22 | C23 | 1.0° | 0.1° |
| C21 | C27 | C26 | H24 | 180.0° | 180.0° |
| C21 | C27 | C26 | C24 | 0.7° | 0.1° |
| C27 | C21 | C22 | H5 | 179.0° | 180.0° |
| C21 | C27 | C26 | H6 | 179.3° | 180.0° |
| C22 | C23 | C24 | H20 | 180.0° | 180.0° |
| C22 | C23 | C24 | C26 | 1.9° | 0.1° |
| C22 | C23 | C24 | C25 | 179.1° | 180.0° |
| C27 | C26 | C24 | C23 | 0.5° | 0.1° |
| C27 | C26 | C24 | H6 | 180.0° | 180.0° |
| C27 | C26 | C24 | C25 | 179.4° | 180.0° |
| C23 | C24 | C26 | C25 | 178.9° | 179.9° |
| C24 | C23 | C22 | H5 | 177.8° | 180.0° |
| C23 | C24 | C26 | H6 | 179.5° | 180.0° |
| C23 | C24 | C25 | H21 | 90.5° | 89.9° |
| C23 | C24 | C25 | H22 | 149.5° | 30.1° |
| C23 | C24 | C25 | H23 | 29.5° | 150.0° |
| C26 | C24 | C23 | H20 | 178.1° | 179.9° |
| C26 | C24 | C25 | H21 | 90.6° | 90.0° |
| C26 | C24 | C25 | H22 | 29.4° | 150.0° |
| C26 | C24 | C25 | H23 | 149.4° | 30.1° |
| C24 | C26 | C27 | H24 | 179.3° | 179.9° |
| C25 | C24 | C26 | H6 | 0.6° | 0.1° |
| C25 | C24 | C23 | H20 | 0.9° | 0.0° |
| C24 | C25 | H21 | H22 | 120.0° | 119.9° |
| C24 | C25 | H21 | H23 | 120.0° | 120.0° |
| C24 | C25 | H22 | H23 | 120.0° | 120.0° |
| H1 | C15 | C14 | H16 | 21.1° | 59.8° |
| H1 | C15 | C14 | H17 | 97.7° | 58.1° |
| H2 | C15 | C14 | H16 | 140.4° | 61.0° |
| H2 | C15 | C14 | H17 | 21.6° | 178.9° |
| H5 | C22 | C23 | H20 | 2.2° | 0.0° |
| H6 | C26 | C27 | H24 | 0.8° | 0.0° |
| H7 | C01 | H8 | H9 | 120.0° | 120.0° |
| H12 | C11 | C12 | H14 | 134.3° | 158.3° |
| H12 | C11 | C12 | H15 | 16.3° | 38.3° |
| H13 | C11 | C12 | H14 | 16.8° | 38.6° |
| H13 | C11 | C12 | H15 | 101.2° | 81.4° |
| H21 | C25 | H22 | H23 | 120.0° | 120.0° |
