1EE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O22 | B10 | sing | 1.37Å | 1.51Å | |
| O12 | B10 | sing | 1.37Å | 1.51Å | |
| B10 | O11 | sing | 1.37Å | 1.54Å | |
| B10 | C9 | sing | 1.60Å | 1.59Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | C4 | sing | 1.53Å | 1.53Å | |
| N5 | C4 | sing | 1.47Å | 1.47Å | |
| C4 | C1 | sing | 1.51Å | 1.51Å | |
| C4 | C13 | sing | 1.53Å | 1.53Å | |
| O2 | C1 | doub | 1.21Å | 1.26Å | |
| C1 | O3 | sing | 1.34Å | 1.26Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | N15 | sing | 1.47Å | 1.47Å | |
| N15 | C16 | sing | 1.47Å | 1.48Å | |
| N15 | C20 | sing | 1.47Å | 1.48Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| C18 | O21 | sing | 1.43Å | 1.43Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| N5 | H2 | sing | 1.01Å | 1.00Å | |
| N5 | H3 | sing | 1.01Å | 1.00Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| O22 | H13 | sing | 0.97Å | 0.95Å | |
| O12 | H14 | sing | 0.97Å | 0.95Å | |
| O11 | H15 | sing | 0.97Å | 0.95Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| O21 | H26 | sing | 0.97Å | 0.95Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C16 | H29 | sing | 1.09Å | 1.10Å | |
| C16 | H30 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O22 | B10 | O12 | 113.8° | 109.5° |
| O22 | B10 | O11 | 100.3° | 109.5° |
| O22 | B10 | C9 | 118.9° | 109.5° |
| B10 | O22 | H13 | 109.5° | 114.0° |
| O12 | B10 | O11 | 101.6° | 109.4° |
| O12 | B10 | C9 | 116.7° | 109.5° |
| B10 | O12 | H14 | 109.5° | 113.9° |
| O11 | B10 | C9 | 101.1° | 109.5° |
| B10 | O11 | H15 | 109.5° | 114.0° |
| B10 | C9 | C8 | 111.4° | 109.5° |
| B10 | C9 | H11 | 109.0° | 109.4° |
| B10 | C9 | H12 | 109.0° | 109.4° |
| C9 | C8 | C7 | 112.6° | 109.5° |
| C9 | C8 | H9 | 108.7° | 109.5° |
| C9 | C8 | H10 | 108.7° | 109.5° |
| C8 | C9 | H11 | 109.0° | 109.5° |
| C8 | C9 | H12 | 109.0° | 109.4° |
| C8 | C7 | C6 | 110.6° | 109.5° |
| C8 | C7 | H7 | 109.2° | 109.5° |
| C8 | C7 | H8 | 109.2° | 109.5° |
| C7 | C8 | H9 | 108.7° | 109.5° |
| C7 | C8 | H10 | 108.7° | 109.5° |
| C7 | C6 | C4 | 115.9° | 109.5° |
| C7 | C6 | H5 | 107.9° | 109.4° |
| C7 | C6 | H6 | 107.9° | 109.5° |
| C6 | C7 | H7 | 109.2° | 109.5° |
| C6 | C7 | H8 | 109.2° | 109.5° |
| C6 | C4 | N5 | 107.6° | 109.4° |
| C6 | C4 | C1 | 111.6° | 109.5° |
| C6 | C4 | C13 | 111.9° | 109.5° |
| C4 | C6 | H5 | 107.8° | 109.5° |
| C4 | C6 | H6 | 107.8° | 109.5° |
| N5 | C4 | C1 | 108.2° | 109.5° |
| N5 | C4 | C13 | 109.8° | 109.5° |
| C4 | N5 | H2 | 109.5° | 111.1° |
| C4 | N5 | H3 | 109.5° | 111.0° |
| C1 | C4 | C13 | 107.7° | 109.5° |
| C4 | C1 | O2 | 118.5° | 120.0° |
| C4 | C1 | O3 | 118.2° | 120.0° |
| C4 | C13 | C14 | 108.6° | 109.5° |
| C4 | C13 | H16 | 109.6° | 109.5° |
| C4 | C13 | H17 | 109.7° | 109.5° |
| O2 | C1 | O3 | 123.4° | 120.0° |
| C1 | O3 | H1 | 109.5° | 117.0° |
| C13 | C14 | N15 | 112.6° | 109.5° |
| C14 | C13 | H16 | 109.7° | 109.5° |
| C14 | C13 | H17 | 109.7° | 109.5° |
| C13 | C14 | H18 | 108.7° | 109.5° |
| C13 | C14 | H19 | 108.7° | 109.4° |
| C14 | N15 | C16 | 109.3° | 111.0° |
| C14 | N15 | C20 | 109.2° | 111.0° |
| N15 | C14 | H18 | 108.7° | 109.5° |
| N15 | C14 | H19 | 108.7° | 109.4° |
| C16 | N15 | C20 | 109.6° | 111.2° |
| N15 | C16 | C17 | 109.2° | 109.5° |
| N15 | C16 | H29 | 109.5° | 109.5° |
| N15 | C16 | H30 | 109.5° | 109.5° |
| N15 | C20 | C19 | 109.9° | 109.5° |
| N15 | C20 | H21 | 109.3° | 109.5° |
| N15 | C20 | H22 | 109.4° | 109.5° |
| C16 | C17 | C18 | 112.1° | 109.3° |
| C16 | C17 | H27 | 108.8° | 109.5° |
| C16 | C17 | H28 | 108.8° | 109.5° |
| C17 | C16 | H29 | 109.5° | 109.4° |
| C17 | C16 | H30 | 109.5° | 109.5° |
| C20 | C19 | C18 | 109.1° | 109.3° |
| C19 | C20 | H21 | 109.4° | 109.4° |
| C19 | C20 | H22 | 109.4° | 109.5° |
| C20 | C19 | H23 | 109.6° | 109.5° |
| C20 | C19 | H24 | 109.6° | 109.5° |
| C17 | C18 | C19 | 110.0° | 109.1° |
| C17 | C18 | O21 | 109.9° | 109.5° |
| C17 | C18 | H25 | 108.6° | 109.5° |
| C18 | C17 | H27 | 108.8° | 109.5° |
| C18 | C17 | H28 | 108.8° | 109.5° |
| C19 | C18 | O21 | 109.5° | 109.6° |
| C18 | C19 | H23 | 109.6° | 109.5° |
| C18 | C19 | H24 | 109.6° | 109.5° |
| C19 | C18 | H25 | 108.8° | 109.5° |
| O21 | C18 | H25 | 110.0° | 109.5° |
| C18 | O21 | H26 | 109.5° | 114.0° |
| H2 | N5 | H3 | 109.5° | 110.9° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.4° | 109.5° |
| H16 | C13 | H17 | 109.5° | 109.4° |
| H18 | C14 | H19 | 109.5° | 109.5° |
| H21 | C20 | H22 | 109.4° | 109.4° |
| H23 | C19 | H24 | 109.4° | 109.5° |
| H27 | C17 | H28 | 109.5° | 109.5° |
| H29 | C16 | H30 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | B10 | O12 | O11 | 106.8° | 120.0° |
| O22 | B10 | O12 | C9 | 144.4° | 120.0° |
| O22 | B10 | O11 | C9 | 122.4° | 120.0° |
| O22 | B10 | C9 | C8 | 166.0° | 180.0° |
| O22 | B10 | C9 | H11 | 45.7° | 60.0° |
| O22 | B10 | C9 | H12 | 73.7° | 60.0° |
| O22 | B10 | O12 | H14 | 180.0° | 60.0° |
| O22 | B10 | O11 | H15 | 180.0° | 180.0° |
| O12 | B10 | O11 | C9 | 120.5° | 120.0° |
| O12 | B10 | C9 | C8 | 51.5° | 59.9° |
| O12 | B10 | C9 | H11 | 171.8° | 180.0° |
| O12 | B10 | C9 | H12 | 68.8° | 60.0° |
| O12 | B10 | O22 | H13 | 180.0° | 60.0° |
| O12 | B10 | O11 | H15 | 62.9° | 60.0° |
| O11 | B10 | C9 | C8 | 57.6° | 60.0° |
| O11 | B10 | C9 | H11 | 62.7° | 60.0° |
| O11 | B10 | C9 | H12 | 177.9° | 179.9° |
| O11 | B10 | O22 | H13 | 72.4° | 180.0° |
| O11 | B10 | O12 | H14 | 73.2° | 60.1° |
| B10 | C9 | C8 | H11 | 120.3° | 120.0° |
| B10 | C9 | C8 | H12 | 120.3° | 119.9° |
| B10 | C9 | C8 | C7 | 167.8° | 180.0° |
| B10 | C9 | C8 | H9 | 47.3° | 60.0° |
| B10 | C9 | C8 | H10 | 71.8° | 60.0° |
| B10 | C9 | H11 | H12 | 119.1° | 120.0° |
| C9 | B10 | O22 | H13 | 36.5° | 60.0° |
| C9 | B10 | O12 | H14 | 35.7° | 180.0° |
| C9 | B10 | O11 | H15 | 57.6° | 60.0° |
| C9 | C8 | C7 | H9 | 120.4° | 120.0° |
| C9 | C8 | C7 | H10 | 120.4° | 120.0° |
| C9 | C8 | C7 | C6 | 79.6° | 180.0° |
| C9 | C8 | C7 | H7 | 160.2° | 60.0° |
| C9 | C8 | C7 | H8 | 40.6° | 60.0° |
| C9 | C8 | H9 | H10 | 118.6° | 120.0° |
| C8 | C9 | H11 | H12 | 119.1° | 120.0° |
| C8 | C7 | C6 | H7 | 120.2° | 120.0° |
| C8 | C7 | C6 | H8 | 120.2° | 120.0° |
| C8 | C7 | C6 | C4 | 176.3° | 180.0° |
| C8 | C7 | C6 | H5 | 62.8° | 60.0° |
| C8 | C7 | C6 | H6 | 55.4° | 60.0° |
| C8 | C7 | H7 | H8 | 119.5° | 120.0° |
| C7 | C8 | H9 | H10 | 118.6° | 120.0° |
| C7 | C8 | C9 | H11 | 71.9° | 60.0° |
| C7 | C8 | C9 | H12 | 47.5° | 60.1° |
| C7 | C6 | C4 | H5 | 120.9° | 120.0° |
| C7 | C6 | C4 | H6 | 120.9° | 120.0° |
| C7 | C6 | C4 | N5 | 163.4° | 60.0° |
| C7 | C6 | C4 | C1 | 78.0° | 60.0° |
| C7 | C6 | C4 | C13 | 42.7° | NaN° |
| C7 | C6 | H5 | H6 | 117.1° | 120.0° |
| C6 | C7 | H7 | H8 | 119.5° | 120.0° |
| C6 | C7 | C8 | H9 | 40.8° | 60.0° |
| C6 | C7 | C8 | H10 | 160.0° | 60.0° |
| C6 | C4 | N5 | C1 | 120.7° | 120.0° |
| C6 | C4 | N5 | C13 | 122.0° | 120.0° |
| C6 | C4 | C1 | C13 | 123.1° | 120.0° |
| C6 | C4 | C1 | O2 | 99.3° | 95.0° |
| C6 | C4 | C1 | O3 | 80.8° | 84.9° |
| C6 | C4 | C13 | C14 | 170.6° | 175.0° |
| C6 | C4 | N5 | H2 | 180.0° | 63.9° |
| C6 | C4 | N5 | H3 | 60.0° | 60.0° |
| C4 | C6 | H5 | H6 | 117.1° | 120.0° |
| C4 | C6 | C7 | H7 | 56.1° | 60.0° |
| C4 | C6 | C7 | H8 | 63.6° | 60.0° |
| C6 | C4 | C13 | H16 | 50.7° | 54.9° |
| C6 | C4 | C13 | H17 | 69.6° | 65.0° |
| N5 | C4 | C1 | C13 | 118.6° | 120.0° |
| N5 | C4 | C1 | O2 | 18.9° | 145.1° |
| N5 | C4 | C1 | O3 | 161.0° | 35.0° |
| N5 | C4 | C13 | C14 | 51.1° | 55.0° |
| C4 | N5 | H2 | H3 | 120.0° | 124.0° |
| N5 | C4 | C6 | H5 | 75.6° | 180.0° |
| N5 | C4 | C6 | H6 | 42.5° | 60.0° |
| N5 | C4 | C13 | H16 | 68.7° | 65.0° |
| N5 | C4 | C13 | H17 | 171.0° | 175.0° |
| C4 | C1 | O2 | O3 | 179.9° | 179.9° |
| C1 | C4 | C13 | C14 | 66.4° | 65.0° |
| C4 | C1 | O3 | H1 | 179.9° | 180.0° |
| C1 | C4 | N5 | H2 | 59.3° | 56.0° |
| C1 | C4 | N5 | H3 | 60.7° | 180.0° |
| C1 | C4 | C6 | H5 | 42.9° | 60.0° |
| C1 | C4 | C6 | H6 | 161.0° | 180.0° |
| C1 | C4 | C13 | H16 | 173.7° | 175.0° |
| C1 | C4 | C13 | H17 | 53.4° | 55.1° |
| C13 | C4 | C1 | O2 | 137.6° | 25.1° |
| C13 | C4 | C1 | O3 | 42.3° | 155.0° |
| C4 | C13 | C14 | H16 | 119.8° | 120.0° |
| C4 | C13 | C14 | H17 | 119.9° | 120.0° |
| C4 | C13 | C14 | N15 | 173.0° | 180.0° |
| C13 | C4 | N5 | H2 | 58.0° | 176.0° |
| C13 | C4 | N5 | H3 | 178.0° | 60.0° |
| C13 | C4 | C6 | H5 | 163.6° | 60.0° |
| C13 | C4 | C6 | H6 | 78.2° | 60.0° |
| C4 | C13 | H16 | H17 | 120.4° | 120.0° |
| C4 | C13 | C14 | H18 | 66.6° | 60.0° |
| C4 | C13 | C14 | H19 | 52.5° | 60.0° |
| O2 | C1 | O3 | H1 | 0.0° | 0.1° |
| C13 | C14 | N15 | H18 | 120.4° | 120.1° |
| C13 | C14 | N15 | H19 | 120.5° | 120.0° |
| C13 | C14 | N15 | C16 | 71.5° | 170.0° |
| C13 | C14 | N15 | C20 | 168.6° | 65.8° |
| C14 | C13 | H16 | H17 | 120.4° | 120.0° |
| C13 | C14 | H18 | H19 | 118.6° | 120.0° |
| C14 | N15 | C16 | C20 | 119.7° | 124.1° |
| C14 | N15 | C16 | C17 | 179.0° | 174.1° |
| C14 | N15 | C20 | C19 | 175.4° | 174.2° |
| N15 | C14 | C13 | H16 | 53.1° | 59.9° |
| N15 | C14 | C13 | H17 | 67.2° | 60.0° |
| N15 | C14 | H18 | H19 | 118.6° | 120.0° |
| C14 | N15 | C20 | H21 | 64.5° | 65.8° |
| C14 | N15 | C20 | H22 | 55.3° | 54.1° |
| C14 | N15 | C16 | H29 | 59.1° | 54.2° |
| C14 | N15 | C16 | H30 | 61.0° | 65.8° |
| N15 | C16 | C17 | H29 | 120.0° | 120.0° |
| N15 | C16 | C17 | H30 | 120.0° | 120.1° |
| C16 | N15 | C20 | C19 | 64.8° | 61.7° |
| N15 | C16 | C17 | C18 | 56.1° | 59.2° |
| C16 | N15 | C14 | H18 | 49.0° | 50.0° |
| C16 | N15 | C14 | H19 | 168.0° | 70.0° |
| C16 | N15 | C20 | H21 | 55.3° | 58.3° |
| C16 | N15 | C20 | H22 | 175.1° | 178.2° |
| N15 | C16 | C17 | H27 | 64.2° | 179.2° |
| N15 | C16 | C17 | H28 | 176.6° | 60.7° |
| N15 | C16 | H29 | H30 | 120.1° | 120.0° |
| C20 | N15 | C16 | C17 | 61.3° | 61.8° |
| N15 | C20 | C19 | H21 | 120.1° | 120.0° |
| N15 | C20 | C19 | H22 | 120.1° | 120.1° |
| N15 | C20 | C19 | C18 | 61.0° | 59.2° |
| C20 | N15 | C14 | H18 | 71.0° | 174.2° |
| C20 | N15 | C14 | H19 | 48.1° | 54.2° |
| N15 | C20 | H21 | H22 | 119.8° | 120.0° |
| N15 | C20 | C19 | H23 | 179.1° | 179.1° |
| N15 | C20 | C19 | H24 | 59.0° | 60.8° |
| C20 | N15 | C16 | H29 | 178.8° | 178.2° |
| C20 | N15 | C16 | H30 | 58.7° | 58.3° |
| C16 | C17 | C18 | H27 | 120.4° | 120.0° |
| C16 | C17 | C18 | H28 | 120.4° | 120.0° |
| C16 | C17 | C18 | C19 | 53.3° | 57.6° |
| C16 | C17 | C18 | O21 | 173.9° | 177.6° |
| C16 | C17 | C18 | H25 | 65.7° | 62.3° |
| C16 | C17 | H27 | H28 | 118.8° | 120.1° |
| C17 | C16 | H29 | H30 | 120.1° | 119.9° |
| C20 | C19 | C18 | C17 | 54.5° | 57.6° |
| C20 | C19 | C18 | H23 | 120.0° | 120.0° |
| C20 | C19 | C18 | H24 | 120.0° | 120.0° |
| C20 | C19 | C18 | O21 | 175.3° | 177.6° |
| C19 | C20 | H21 | H22 | 119.8° | 119.9° |
| C20 | C19 | H23 | H24 | 120.2° | 120.1° |
| C20 | C19 | C18 | H25 | 64.4° | 62.3° |
| C17 | C18 | C19 | O21 | 120.8° | 119.9° |
| C17 | C18 | C19 | H25 | 118.9° | 119.9° |
| C17 | C18 | O21 | H25 | 119.6° | 120.2° |
| C17 | C18 | C19 | H23 | 174.5° | 177.6° |
| C17 | C18 | C19 | H24 | 65.4° | 62.3° |
| C17 | C18 | O21 | H26 | 180.0° | 60.3° |
| C18 | C17 | H27 | H28 | 118.8° | 120.1° |
| C18 | C17 | C16 | H29 | 176.1° | 179.2° |
| C18 | C17 | C16 | H30 | 63.8° | 60.9° |
| C19 | C18 | O21 | H25 | 119.6° | 120.2° |
| C18 | C19 | C20 | H21 | 59.1° | 60.9° |
| C18 | C19 | C20 | H22 | 178.9° | 179.2° |
| C18 | C19 | H23 | H24 | 120.2° | 120.1° |
| C19 | C18 | O21 | H26 | 59.1° | 180.0° |
| C19 | C18 | C17 | H27 | 67.1° | 177.6° |
| C19 | C18 | C17 | H28 | 173.7° | 62.3° |
| O21 | C18 | C19 | H23 | 64.7° | 62.5° |
| O21 | C18 | C19 | H24 | 55.4° | 57.6° |
| O21 | C18 | C17 | H27 | 53.5° | 62.5° |
| O21 | C18 | C17 | H28 | 65.7° | 57.6° |
| H5 | C6 | C7 | H7 | 177.0° | 180.0° |
| H5 | C6 | C7 | H8 | 57.4° | 60.0° |
| H6 | C6 | C7 | H7 | 64.8° | 60.0° |
| H6 | C6 | C7 | H8 | 175.5° | 180.0° |
| H7 | C7 | C8 | H9 | 79.3° | 180.0° |
| H7 | C7 | C8 | H10 | 39.8° | 60.0° |
| H8 | C7 | C8 | H9 | 161.0° | 60.0° |
| H8 | C7 | C8 | H10 | 79.8° | NaN° |
| H9 | C8 | C9 | H11 | 167.6° | 180.0° |
| H9 | C8 | C9 | H12 | 73.0° | 60.0° |
| H10 | C8 | C9 | H11 | 48.5° | 60.0° |
| H10 | C8 | C9 | H12 | 167.9° | 180.0° |
| H16 | C13 | C14 | H18 | 173.6° | 180.0° |
| H16 | C13 | C14 | H19 | 67.4° | 60.0° |
| H17 | C13 | C14 | H18 | 53.3° | 60.1° |
| H17 | C13 | C14 | H19 | 172.4° | 180.0° |
| H21 | C20 | C19 | H23 | 60.8° | 59.1° |
| H21 | C20 | C19 | H24 | 179.1° | 179.2° |
| H22 | C20 | C19 | H23 | 59.0° | 60.8° |
| H22 | C20 | C19 | H24 | 61.1° | 59.3° |
| H23 | C19 | C18 | H25 | 55.6° | 57.7° |
| H24 | C19 | C18 | H25 | 175.7° | 177.7° |
| H25 | C18 | O21 | H26 | 60.4° | 59.9° |
| H25 | C18 | C17 | H27 | 174.0° | 57.7° |
| H25 | C18 | C17 | H28 | 54.7° | 177.7° |
| H27 | C17 | C16 | H29 | 55.7° | 60.8° |
| H27 | C17 | C16 | H30 | 175.8° | 59.1° |
| H28 | C17 | C16 | H29 | 63.5° | 59.3° |
| H28 | C17 | C16 | H30 | 56.6° | 179.2° |
