1EC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C1 | doub | 1.21Å | 1.25Å | |
| C20 | O21 | sing | 1.43Å | 1.44Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C15 | C19 | sing | 1.53Å | 1.52Å | |
| C15 | C5 | sing | 1.53Å | 1.52Å | |
| O23 | B10 | sing | 1.37Å | 1.51Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C1 | C5 | sing | 1.51Å | 1.54Å | |
| C1 | O3 | sing | 1.34Å | 1.26Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C5 | N16 | sing | 1.47Å | 1.45Å | |
| C9 | B10 | sing | 1.60Å | 1.59Å | |
| B10 | O11 | sing | 1.37Å | 1.51Å | |
| B10 | O13 | sing | 1.37Å | 1.49Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| N16 | H2 | sing | 1.01Å | 1.00Å | |
| N16 | H3 | sing | 1.01Å | 1.00Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| O21 | H11 | sing | 0.97Å | 0.95Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| O23 | H20 | sing | 0.97Å | 0.95Å | |
| O13 | H21 | sing | 0.97Å | 0.95Å | |
| O11 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | C5 | 119.7° | 120.0° |
| O2 | C1 | O3 | 119.9° | 120.0° |
| O21 | C20 | C19 | 108.6° | 109.5° |
| O21 | C20 | H9 | 109.7° | 109.5° |
| O21 | C20 | H10 | 109.7° | 109.5° |
| C20 | O21 | H11 | 109.5° | 114.0° |
| C20 | C19 | C15 | 112.0° | 109.5° |
| C20 | C19 | H7 | 108.8° | 109.4° |
| C20 | C19 | H8 | 108.8° | 109.5° |
| C19 | C20 | H9 | 109.7° | 109.4° |
| C19 | C20 | H10 | 109.7° | 109.5° |
| C19 | C15 | C5 | 111.7° | 109.5° |
| C19 | C15 | H5 | 108.9° | 109.4° |
| C19 | C15 | H6 | 108.9° | 109.5° |
| C15 | C19 | H7 | 108.9° | 109.5° |
| C15 | C19 | H8 | 108.8° | 109.5° |
| C15 | C5 | C6 | 106.9° | 109.5° |
| C15 | C5 | C1 | 112.7° | 109.4° |
| C15 | C5 | N16 | 108.8° | 109.4° |
| C5 | C15 | H5 | 108.9° | 109.5° |
| C5 | C15 | H6 | 108.9° | 109.5° |
| O23 | B10 | C9 | 103.4° | 109.5° |
| O23 | B10 | O11 | 98.8° | 109.5° |
| O23 | B10 | O13 | 102.1° | 109.4° |
| B10 | O23 | H20 | 109.5° | 114.0° |
| C5 | C6 | C7 | 113.8° | 109.4° |
| C6 | C5 | C1 | 110.7° | 109.5° |
| C6 | C5 | N16 | 111.5° | 109.5° |
| C5 | C6 | H12 | 108.4° | 109.5° |
| C5 | C6 | H13 | 108.4° | 109.5° |
| C6 | C7 | C8 | 114.3° | 109.4° |
| C7 | C6 | H12 | 108.4° | 109.5° |
| C7 | C6 | H13 | 108.4° | 109.5° |
| C6 | C7 | H14 | 108.3° | 109.5° |
| C6 | C7 | H15 | 108.2° | 109.5° |
| C5 | C1 | O3 | 120.4° | 120.0° |
| C1 | C5 | N16 | 106.3° | 109.5° |
| C1 | O3 | H1 | 109.5° | 117.0° |
| C7 | C8 | C9 | 111.3° | 109.5° |
| C8 | C7 | H14 | 108.3° | 109.5° |
| C8 | C7 | H15 | 108.2° | 109.5° |
| C7 | C8 | H16 | 109.0° | 109.5° |
| C7 | C8 | H17 | 109.0° | 109.5° |
| C8 | C9 | B10 | 116.1° | 109.5° |
| C9 | C8 | H16 | 109.0° | 109.5° |
| C9 | C8 | H17 | 109.0° | 109.5° |
| C8 | C9 | H18 | 107.8° | 109.5° |
| C8 | C9 | H19 | 107.8° | 109.5° |
| C5 | N16 | H2 | 109.5° | 111.0° |
| C5 | N16 | H3 | 109.5° | 111.1° |
| C9 | B10 | O11 | 119.7° | 109.5° |
| C9 | B10 | O13 | 121.0° | 109.5° |
| B10 | C9 | H18 | 107.8° | 109.4° |
| B10 | C9 | H19 | 107.8° | 109.4° |
| O11 | B10 | O13 | 107.5° | 109.5° |
| B10 | O11 | H22 | 109.5° | 114.0° |
| B10 | O13 | H21 | 109.5° | 114.0° |
| H2 | N16 | H3 | 109.5° | 111.0° |
| H5 | C15 | H6 | 109.5° | 109.4° |
| H7 | C19 | H8 | 109.5° | 109.4° |
| H9 | C20 | H10 | 109.4° | 109.5° |
| H12 | C6 | H13 | 109.5° | 109.5° |
| H14 | C7 | H15 | 109.5° | 109.5° |
| H16 | C8 | H17 | 109.5° | 109.4° |
| H18 | C9 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | C5 | C15 | 60.7° | 25.0° |
| O2 | C1 | C5 | C6 | 59.0° | 95.0° |
| O2 | C1 | C5 | O3 | 178.3° | 179.9° |
| O2 | C1 | C5 | N16 | 179.8° | 145.0° |
| O2 | C1 | O3 | H1 | 0.0° | 0.0° |
| O21 | C20 | C19 | H9 | 119.9° | 120.0° |
| O21 | C20 | C19 | H10 | 119.9° | 120.0° |
| O21 | C20 | C19 | C15 | 172.7° | 180.0° |
| O21 | C20 | C19 | H7 | 52.3° | 60.0° |
| O21 | C20 | C19 | H8 | 66.9° | 59.9° |
| O21 | C20 | H9 | H10 | 120.4° | 120.0° |
| C20 | C19 | C15 | H7 | 120.4° | 120.0° |
| C20 | C19 | C15 | H8 | 120.4° | 120.1° |
| C20 | C19 | C15 | C5 | 172.6° | 180.0° |
| C20 | C19 | C15 | H5 | 52.3° | 60.0° |
| C20 | C19 | C15 | H6 | 67.0° | 59.9° |
| C20 | C19 | H7 | H8 | 118.8° | 120.0° |
| C19 | C20 | H9 | H10 | 120.4° | 120.0° |
| C19 | C20 | O21 | H11 | 180.0° | 180.0° |
| C19 | C15 | C5 | H5 | 120.3° | 120.0° |
| C19 | C15 | C5 | H6 | 120.4° | 120.0° |
| C19 | C15 | C5 | C6 | 177.3° | 175.0° |
| C19 | C15 | C5 | C1 | 60.8° | 65.0° |
| C19 | C15 | C5 | N16 | 56.8° | 55.0° |
| C19 | C15 | H5 | H6 | 119.0° | 119.9° |
| C15 | C19 | H7 | H8 | 118.9° | 120.0° |
| C15 | C19 | C20 | H9 | 67.5° | 60.0° |
| C15 | C19 | C20 | H10 | 52.8° | 60.0° |
| C15 | C5 | C6 | C1 | 123.1° | 120.0° |
| C15 | C5 | C6 | N16 | 118.8° | 120.0° |
| C15 | C5 | C6 | C7 | 167.7° | 180.0° |
| C15 | C5 | C1 | N16 | 119.1° | 119.9° |
| C15 | C5 | C1 | O3 | 121.0° | 155.0° |
| C15 | C5 | N16 | H2 | 180.0° | 60.0° |
| C15 | C5 | N16 | H3 | 60.0° | 64.0° |
| C5 | C15 | H5 | H6 | 119.0° | 120.0° |
| C5 | C15 | C19 | H7 | 67.0° | 60.0° |
| C5 | C15 | C19 | H8 | 52.3° | 60.0° |
| C15 | C5 | C6 | H12 | 47.1° | 60.0° |
| C15 | C5 | C6 | H13 | 71.6° | 60.0° |
| O23 | B10 | C9 | C8 | 59.9° | 180.0° |
| O23 | B10 | C9 | O11 | 108.5° | 120.0° |
| O23 | B10 | C9 | O13 | 113.3° | 120.0° |
| O23 | B10 | O11 | O13 | 105.8° | 120.0° |
| O23 | B10 | C9 | H18 | 179.2° | 60.0° |
| O23 | B10 | C9 | H19 | 61.1° | 59.9° |
| O23 | B10 | O13 | H21 | 180.0° | 180.0° |
| O23 | B10 | O11 | H22 | 180.0° | 60.0° |
| C5 | C6 | C7 | H12 | 120.6° | 120.0° |
| C5 | C6 | C7 | H13 | 120.7° | 120.0° |
| C6 | C5 | C1 | N16 | 121.2° | 120.1° |
| C6 | C5 | C1 | O3 | 119.3° | 85.0° |
| C5 | C6 | C7 | C8 | 177.5° | 180.0° |
| C6 | C5 | N16 | H2 | 62.4° | 60.0° |
| C6 | C5 | N16 | H3 | 57.7° | 176.0° |
| C6 | C5 | C15 | H5 | 62.4° | 55.0° |
| C6 | C5 | C15 | H6 | 57.0° | 65.0° |
| C5 | C6 | H12 | H13 | 118.0° | 120.0° |
| C5 | C6 | C7 | H14 | 56.8° | 60.0° |
| C5 | C6 | C7 | H15 | 61.8° | 60.0° |
| C7 | C6 | C5 | C1 | 44.6° | 60.0° |
| C6 | C7 | C8 | H14 | 120.7° | 120.0° |
| C6 | C7 | C8 | H15 | 120.7° | 120.0° |
| C6 | C7 | C8 | C9 | 172.3° | 180.0° |
| C7 | C6 | C5 | N16 | 73.4° | 60.0° |
| C7 | C6 | H12 | H13 | 118.1° | 120.0° |
| C6 | C7 | H14 | H15 | 117.8° | 120.0° |
| C6 | C7 | C8 | H16 | 52.1° | 60.0° |
| C6 | C7 | C8 | H17 | 67.4° | 60.0° |
| C5 | C1 | O3 | H1 | 178.3° | 180.0° |
| C1 | C5 | N16 | H2 | 58.3° | 180.0° |
| C1 | C5 | N16 | H3 | 178.3° | 56.0° |
| C1 | C5 | C15 | H5 | 59.5° | 175.0° |
| C1 | C5 | C15 | H6 | 178.8° | 55.0° |
| C1 | C5 | C6 | H12 | 76.0° | 60.0° |
| C1 | C5 | C6 | H13 | 165.3° | 180.0° |
| O3 | C1 | C5 | N16 | 1.9° | 35.1° |
| C7 | C8 | C9 | H16 | 120.3° | 120.0° |
| C7 | C8 | C9 | H17 | 120.3° | 120.0° |
| C7 | C8 | C9 | B10 | 150.6° | 180.0° |
| C8 | C7 | C6 | H12 | 61.9° | 60.0° |
| C8 | C7 | C6 | H13 | 56.9° | 60.0° |
| C8 | C7 | H14 | H15 | 117.8° | 120.0° |
| C7 | C8 | H16 | H17 | 119.2° | 120.0° |
| C7 | C8 | C9 | H18 | 29.6° | 60.0° |
| C7 | C8 | C9 | H19 | 88.4° | 60.0° |
| C8 | C9 | B10 | H18 | 121.0° | 120.0° |
| C8 | C9 | B10 | H19 | 121.0° | 120.0° |
| C8 | C9 | B10 | O11 | 168.3° | 60.0° |
| C8 | C9 | B10 | O13 | 53.4° | 60.0° |
| C9 | C8 | C7 | H14 | 66.9° | 60.0° |
| C9 | C8 | C7 | H15 | 51.7° | 60.0° |
| C9 | C8 | H16 | H17 | 119.2° | 120.0° |
| C8 | C9 | H18 | H19 | 117.0° | 120.0° |
| C5 | N16 | H2 | H3 | 120.0° | 124.0° |
| N16 | C5 | C15 | H5 | 177.1° | 65.0° |
| N16 | C5 | C15 | H6 | 63.6° | 175.0° |
| N16 | C5 | C6 | H12 | 165.9° | 180.0° |
| N16 | C5 | C6 | H13 | 47.2° | 60.0° |
| C9 | B10 | O11 | O13 | 143.2° | 120.0° |
| B10 | C9 | C8 | H16 | 89.1° | 60.0° |
| B10 | C9 | C8 | H17 | 30.3° | 60.0° |
| B10 | C9 | H18 | H19 | 117.0° | 119.9° |
| C9 | B10 | O23 | H20 | 180.0° | 60.0° |
| C9 | B10 | O13 | H21 | 66.0° | 60.0° |
| C9 | B10 | O11 | H22 | 69.0° | 180.0° |
| O11 | B10 | C9 | H18 | 70.7° | 60.1° |
| O11 | B10 | C9 | H19 | 47.4° | 180.0° |
| O11 | B10 | O23 | H20 | 56.5° | 60.0° |
| O11 | B10 | O13 | H21 | 76.6° | 60.0° |
| O13 | B10 | C9 | H18 | 67.5° | 179.9° |
| O13 | B10 | C9 | H19 | 174.4° | 60.0° |
| O13 | B10 | O23 | H20 | 53.6° | 180.0° |
| O13 | B10 | O11 | H22 | 74.2° | 60.0° |
| H5 | C15 | C19 | H7 | 172.7° | 180.0° |
| H5 | C15 | C19 | H8 | 68.0° | 60.1° |
| H6 | C15 | C19 | H7 | 53.3° | 60.1° |
| H6 | C15 | C19 | H8 | 172.6° | 180.0° |
| H7 | C19 | C20 | H9 | 172.2° | 180.0° |
| H7 | C19 | C20 | H10 | 67.6° | 60.0° |
| H8 | C19 | C20 | H9 | 52.9° | 60.1° |
| H8 | C19 | C20 | H10 | 173.2° | 180.0° |
| H9 | C20 | O21 | H11 | 60.1° | 60.0° |
| H10 | C20 | O21 | H11 | 60.1° | 60.0° |
| H12 | C6 | C7 | H14 | 177.4° | NaN° |
| H12 | C6 | C7 | H15 | 58.8° | 60.0° |
| H13 | C6 | C7 | H14 | 63.9° | 60.0° |
| H13 | C6 | C7 | H15 | 177.5° | 180.0° |
| H14 | C7 | C8 | H16 | 172.8° | 179.9° |
| H14 | C7 | C8 | H17 | 53.4° | 60.0° |
| H15 | C7 | C8 | H16 | 68.6° | 60.0° |
| H15 | C7 | C8 | H17 | 171.9° | 180.0° |
| H16 | C8 | C9 | H18 | 149.9° | 180.0° |
| H16 | C8 | C9 | H19 | 31.8° | 60.0° |
| H17 | C8 | C9 | H18 | 90.6° | 60.0° |
| H17 | C8 | C9 | H19 | 151.3° | 180.0° |
