2J3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C3 | sing | 1.43Å | 1.43Å | |
| C14 | C7 | sing | 1.53Å | 1.53Å | |
| C16 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | O2 | sing | 1.43Å | 1.43Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | O3 | sing | 1.43Å | 1.44Å | |
| C6 | O3 | sing | 1.43Å | 1.44Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C8 | O4 | sing | 1.43Å | 1.43Å | |
| O2 | C5 | sing | 1.43Å | 1.44Å | |
| C5 | C15 | sing | 1.53Å | 1.53Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | H5 | sing | 0.97Å | 0.95Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| C8 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C3 | C16 | 109.1° | 109.5° |
| O1 | C3 | C4 | 109.3° | 109.5° |
| C3 | O1 | H1 | 109.5° | 114.0° |
| O1 | C3 | H2 | 109.6° | 109.4° |
| C14 | C7 | C8 | 112.5° | 109.5° |
| C14 | C7 | O3 | 112.3° | 109.5° |
| C14 | C7 | H15 | 105.9° | 109.4° |
| C7 | C14 | H16 | 109.5° | 109.4° |
| C7 | C14 | H17 | 109.5° | 109.4° |
| C7 | C14 | H18 | 109.5° | 109.5° |
| C16 | C3 | C4 | 112.3° | 109.5° |
| C16 | C3 | H2 | 108.3° | 109.5° |
| C3 | C16 | H7 | 109.5° | 109.5° |
| C3 | C16 | H8 | 109.5° | 109.5° |
| C3 | C16 | H9 | 109.5° | 109.4° |
| C3 | C4 | O2 | 108.7° | 109.5° |
| C4 | C3 | H2 | 108.3° | 109.5° |
| C3 | C4 | H3 | 109.7° | 109.5° |
| C3 | C4 | H4 | 109.7° | 109.5° |
| C4 | O2 | C5 | 118.2° | 114.1° |
| O2 | C4 | H3 | 109.6° | 109.5° |
| O2 | C4 | H4 | 109.6° | 109.4° |
| C8 | C7 | O3 | 112.9° | 109.5° |
| C7 | C8 | O4 | 109.6° | 109.5° |
| C8 | C7 | H15 | 105.8° | 109.5° |
| C7 | C8 | H19 | 109.4° | 109.5° |
| C7 | C8 | H20 | 109.4° | 109.5° |
| C7 | O3 | C6 | 117.4° | 114.0° |
| O3 | C7 | H15 | 106.8° | 109.5° |
| O3 | C6 | C5 | 110.9° | 109.5° |
| O3 | C6 | H13 | 109.1° | 109.5° |
| O3 | C6 | H14 | 109.1° | 109.4° |
| C6 | C5 | O2 | 110.9° | 109.5° |
| C6 | C5 | C15 | 112.8° | 109.5° |
| C6 | C5 | H6 | 106.5° | 109.4° |
| C5 | C6 | H13 | 109.1° | 109.5° |
| C5 | C6 | H14 | 109.1° | 109.5° |
| C8 | O4 | H5 | 109.5° | 114.0° |
| O4 | C8 | H19 | 109.4° | 109.5° |
| O4 | C8 | H20 | 109.4° | 109.4° |
| O2 | C5 | C15 | 112.1° | 109.5° |
| O2 | C5 | H6 | 107.6° | 109.4° |
| C15 | C5 | H6 | 106.5° | 109.5° |
| C5 | C15 | H10 | 109.5° | 109.4° |
| C5 | C15 | H11 | 109.5° | 109.4° |
| C5 | C15 | H12 | 109.5° | 109.4° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H7 | C16 | H8 | 109.5° | 109.5° |
| H7 | C16 | H9 | 109.5° | 109.5° |
| H8 | C16 | H9 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.5° | 109.5° |
| H10 | C15 | H12 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.5° | 109.6° |
| H13 | C6 | H14 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.4° | 109.5° |
| H16 | C14 | H18 | 109.5° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.5° |
| H19 | C8 | H20 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C3 | C16 | C4 | 121.3° | 120.0° |
| O1 | C3 | C16 | H2 | 119.2° | 120.0° |
| O1 | C3 | C4 | H2 | 119.3° | 120.0° |
| O1 | C3 | C4 | O2 | 96.4° | 65.0° |
| O1 | C3 | C4 | H3 | 23.5° | 175.0° |
| O1 | C3 | C4 | H4 | 143.7° | 55.0° |
| O1 | C3 | C16 | H7 | 180.0° | 60.0° |
| O1 | C3 | C16 | H8 | 60.0° | 180.0° |
| O1 | C3 | C16 | H9 | 60.0° | 60.0° |
| C14 | C7 | C8 | O3 | 128.4° | 120.0° |
| C14 | C7 | C8 | H15 | 115.1° | 120.0° |
| C14 | C7 | O3 | H15 | 115.7° | 120.0° |
| C14 | C7 | O3 | C6 | 70.3° | 90.0° |
| C14 | C7 | C8 | O4 | 103.3° | 55.0° |
| C7 | C14 | H16 | H17 | 120.0° | 119.9° |
| C7 | C14 | H16 | H18 | 120.0° | 120.0° |
| C7 | C14 | H17 | H18 | 120.0° | 120.0° |
| C14 | C7 | C8 | H19 | 136.6° | 175.0° |
| C14 | C7 | C8 | H20 | 16.7° | 65.0° |
| C16 | C3 | C4 | H2 | 119.5° | 120.0° |
| C16 | C3 | C4 | O2 | 142.4° | 175.0° |
| C16 | C3 | O1 | H1 | 180.0° | 60.0° |
| C16 | C3 | C4 | H3 | 97.7° | 55.0° |
| C16 | C3 | C4 | H4 | 22.5° | 65.0° |
| C3 | C16 | H7 | H8 | 120.0° | 120.0° |
| C3 | C16 | H7 | H9 | 120.0° | 120.0° |
| C3 | C16 | H8 | H9 | 120.0° | 120.0° |
| C3 | C4 | O2 | H3 | 119.9° | 120.0° |
| C3 | C4 | O2 | H4 | 119.9° | 120.0° |
| C3 | C4 | O2 | C5 | 178.4° | 180.0° |
| C4 | C3 | O1 | H1 | 56.9° | 60.0° |
| C3 | C4 | H3 | H4 | 120.4° | 120.0° |
| C4 | C3 | C16 | H7 | 58.7° | 180.0° |
| C4 | C3 | C16 | H8 | 61.3° | 60.0° |
| C4 | C3 | C16 | H9 | 178.7° | 60.0° |
| C4 | O2 | C5 | C6 | 85.9° | 149.9° |
| C4 | O2 | C5 | C15 | 41.2° | 90.0° |
| O2 | C4 | C3 | H2 | 22.9° | 55.0° |
| O2 | C4 | H3 | H4 | 120.3° | 119.9° |
| C4 | O2 | C5 | H6 | 158.0° | 30.0° |
| C8 | C7 | O3 | H15 | 115.9° | 120.0° |
| C8 | C7 | O3 | C6 | 58.1° | 150.0° |
| C7 | C8 | O4 | H19 | 120.0° | 120.0° |
| C7 | C8 | O4 | H20 | 120.0° | 120.0° |
| C7 | C8 | O4 | H5 | 180.0° | 180.0° |
| C8 | C7 | C14 | H16 | 180.0° | 180.0° |
| C8 | C7 | C14 | H17 | 60.0° | 60.0° |
| C8 | C7 | C14 | H18 | 60.0° | 60.0° |
| C7 | C8 | H19 | H20 | 119.9° | 120.0° |
| C7 | O3 | C6 | C5 | 163.0° | 180.0° |
| O3 | C7 | C8 | O4 | 128.3° | 65.0° |
| C7 | O3 | C6 | H13 | 76.8° | 60.0° |
| C7 | O3 | C6 | H14 | 42.8° | 60.0° |
| O3 | C7 | C14 | H16 | 51.4° | 60.0° |
| O3 | C7 | C14 | H17 | 171.3° | 180.0° |
| O3 | C7 | C14 | H18 | 68.7° | 60.0° |
| O3 | C7 | C8 | H19 | 8.3° | 55.0° |
| O3 | C7 | C8 | H20 | 111.7° | 175.0° |
| O3 | C6 | C5 | H13 | 120.2° | 120.0° |
| O3 | C6 | C5 | H14 | 120.2° | 119.9° |
| O3 | C6 | C5 | O2 | 170.9° | 65.0° |
| O3 | C6 | C5 | C15 | 44.2° | 55.0° |
| O3 | C6 | C5 | H6 | 72.3° | 175.0° |
| O3 | C6 | H13 | H14 | 119.4° | 120.0° |
| C6 | O3 | C7 | H15 | 174.0° | 30.0° |
| C6 | C5 | O2 | C15 | 127.1° | 120.1° |
| C6 | C5 | O2 | H6 | 116.1° | 120.0° |
| C6 | C5 | C15 | H6 | 116.5° | 120.0° |
| C6 | C5 | C15 | H10 | 180.0° | 60.0° |
| C6 | C5 | C15 | H11 | 60.0° | 180.0° |
| C6 | C5 | C15 | H12 | 60.0° | 60.0° |
| C5 | C6 | H13 | H14 | 119.3° | 120.0° |
| O4 | C8 | C7 | H15 | 11.8° | 175.0° |
| O4 | C8 | H19 | H20 | 119.9° | 120.0° |
| O2 | C5 | C15 | H6 | 117.5° | 119.9° |
| C5 | O2 | C4 | H3 | 58.5° | 60.0° |
| C5 | O2 | C4 | H4 | 61.8° | 60.0° |
| O2 | C5 | C15 | H10 | 53.9° | 60.1° |
| O2 | C5 | C15 | H11 | 174.0° | 59.9° |
| O2 | C5 | C15 | H12 | 66.1° | 180.0° |
| O2 | C5 | C6 | H13 | 50.7° | 55.0° |
| O2 | C5 | C6 | H14 | 68.9° | 175.0° |
| C5 | C15 | H10 | H11 | 120.0° | 120.0° |
| C5 | C15 | H10 | H12 | 120.0° | 119.9° |
| C5 | C15 | H11 | H12 | 120.0° | 120.0° |
| C15 | C5 | C6 | H13 | 76.0° | 175.0° |
| C15 | C5 | C6 | H14 | 164.4° | 64.9° |
| H1 | O1 | C3 | H2 | 61.5° | 180.0° |
| H2 | C3 | C4 | H3 | 142.7° | 65.0° |
| H2 | C3 | C4 | H4 | 97.0° | 175.0° |
| H2 | C3 | C16 | H7 | 60.8° | 59.9° |
| H2 | C3 | C16 | H8 | 179.2° | 60.1° |
| H2 | C3 | C16 | H9 | 59.2° | 179.9° |
| H5 | O4 | C8 | H19 | 60.0° | 59.9° |
| H5 | O4 | C8 | H20 | 60.0° | 60.0° |
| H6 | C5 | C15 | H10 | 63.5° | 180.0° |
| H6 | C5 | C15 | H11 | 56.5° | 60.0° |
| H6 | C5 | C15 | H12 | 176.5° | 60.0° |
| H6 | C5 | C6 | H13 | 167.5° | 65.0° |
| H6 | C5 | C6 | H14 | 47.9° | 55.1° |
| H7 | C16 | H8 | H9 | 120.0° | 120.0° |
| H10 | C15 | H11 | H12 | 120.0° | 120.1° |
| H15 | C7 | C14 | H16 | 64.9° | 60.0° |
| H15 | C7 | C14 | H17 | 55.1° | 60.0° |
| H15 | C7 | C14 | H18 | 175.1° | 180.0° |
| H15 | C7 | C8 | H19 | 108.2° | 65.0° |
| H15 | C7 | C8 | H20 | 131.8° | 55.0° |
| H16 | C14 | H17 | H18 | 120.0° | 120.0° |
