2X4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | sing | 1.53Å | 1.54Å | |
| C1 | O2 | sing | 1.43Å | 1.43Å | |
| C18 | O17 | sing | 1.44Å | 1.43Å | |
| C18 | C10 | sing | 1.54Å | 1.55Å | |
| C6 | C5 | sing | 1.53Å | 1.55Å | |
| C5 | C10 | sing | 1.52Å | 1.55Å | |
| C5 | C4 | sing | 1.54Å | 1.55Å | |
| O2 | C3 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| O17 | C16 | sing | 1.35Å | 1.36Å | |
| O7 | C4 | sing | 1.43Å | 1.42Å | |
| O7 | C8 | sing | 1.36Å | 1.37Å | |
| C10 | C9 | sing | 1.52Å | 1.54Å | |
| C10 | N15 | sing | 1.47Å | 1.45Å | |
| C8 | C9 | doub | 1.39Å | 1.42Å | Aromatic |
| C8 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| C9 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| C24 | N23 | doub | 1.32Å | 1.35Å | Aromatic |
| C24 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| C13 | C19 | sing | 1.48Å | 1.41Å | |
| C16 | N15 | doub | 1.30Å | 1.34Å | |
| C16 | N25 | sing | 1.37Å | 1.34Å | |
| N23 | C22 | sing | 1.32Å | 1.35Å | Aromatic |
| C19 | C20 | doub | 1.40Å | 1.42Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.42Å | Aromatic |
| C21 | CL1 | sing | 1.74Å | 1.71Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| N25 | H17 | sing | 0.97Å | 1.00Å | |
| N25 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | O2 | 110.1° | 109.4° |
| C1 | C6 | C5 | 110.2° | 109.2° |
| C6 | C1 | H1 | 109.3° | 109.5° |
| C6 | C1 | H2 | 109.3° | 109.5° |
| C1 | C6 | H7 | 109.3° | 109.5° |
| C1 | C6 | H8 | 109.3° | 109.5° |
| C1 | O2 | C3 | 116.9° | 114.2° |
| O2 | C1 | H1 | 109.3° | 109.5° |
| O2 | C1 | H2 | 109.3° | 109.5° |
| O17 | C18 | C10 | 106.5° | 101.3° |
| C18 | O17 | C16 | 107.1° | 107.7° |
| O17 | C18 | H12 | 110.2° | 111.0° |
| O17 | C18 | H13 | 110.2° | 111.0° |
| C18 | C10 | C5 | 114.2° | 110.4° |
| C18 | C10 | C9 | 110.8° | 110.7° |
| C18 | C10 | N15 | 102.0° | 102.7° |
| C10 | C18 | H12 | 110.2° | 111.1° |
| C10 | C18 | H13 | 110.2° | 111.1° |
| C6 | C5 | C10 | 115.6° | 110.0° |
| C6 | C5 | C4 | 112.9° | 108.8° |
| C6 | C5 | H6 | 105.2° | 110.4° |
| C5 | C6 | H7 | 109.3° | 109.5° |
| C5 | C6 | H8 | 109.3° | 109.5° |
| C10 | C5 | C4 | 111.7° | 108.1° |
| C5 | C10 | C9 | 109.1° | 110.8° |
| C5 | C10 | N15 | 108.9° | 111.1° |
| C10 | C5 | H6 | 105.2° | 109.7° |
| C5 | C4 | C3 | 112.2° | 109.0° |
| C5 | C4 | O7 | 109.0° | 109.0° |
| C5 | C4 | H5 | 108.8° | 109.7° |
| C4 | C5 | H6 | 105.2° | 109.7° |
| O2 | C3 | C4 | 109.0° | 109.4° |
| O2 | C3 | H3 | 109.6° | 109.5° |
| O2 | C3 | H4 | 109.6° | 109.4° |
| C3 | C4 | O7 | 107.4° | 109.6° |
| C4 | C3 | H3 | 109.6° | 109.5° |
| C4 | C3 | H4 | 109.6° | 109.5° |
| C3 | C4 | H5 | 108.9° | 109.8° |
| O17 | C16 | N15 | 114.1° | 113.8° |
| O17 | C16 | N25 | 118.6° | 123.1° |
| C4 | O7 | C8 | 116.7° | 118.0° |
| O7 | C4 | H5 | 110.6° | 109.7° |
| O7 | C8 | C9 | 121.3° | 121.5° |
| O7 | C8 | C11 | 117.6° | 118.6° |
| C9 | C10 | N15 | 111.5° | 110.9° |
| C10 | C9 | C8 | 122.3° | 121.0° |
| C10 | C9 | C14 | 118.9° | 119.1° |
| C10 | N15 | C16 | 109.9° | 108.2° |
| C9 | C8 | C11 | 121.1° | 120.0° |
| C8 | C9 | C14 | 118.8° | 119.9° |
| C8 | C11 | C12 | 119.9° | 120.3° |
| C8 | C11 | H9 | 120.1° | 119.9° |
| C9 | C14 | C13 | 120.5° | 120.2° |
| C9 | C14 | H11 | 119.7° | 119.9° |
| C11 | C12 | C13 | 119.3° | 119.9° |
| C12 | C11 | H9 | 120.0° | 119.8° |
| C11 | C12 | H10 | 120.3° | 120.0° |
| C14 | C13 | C12 | 120.5° | 119.7° |
| C14 | C13 | C19 | 118.2° | 120.1° |
| C13 | C14 | H11 | 119.8° | 119.8° |
| N23 | C24 | C19 | 122.2° | 120.7° |
| C24 | N23 | C22 | 119.6° | 121.8° |
| N23 | C24 | H16 | 118.9° | 119.7° |
| C24 | C19 | C13 | 122.0° | 120.6° |
| C24 | C19 | C20 | 118.7° | 118.9° |
| C19 | C24 | H16 | 118.9° | 119.6° |
| C12 | C13 | C19 | 121.3° | 120.2° |
| C13 | C12 | H10 | 120.4° | 120.1° |
| C13 | C19 | C20 | 119.3° | 120.5° |
| N15 | C16 | N25 | 126.1° | 123.1° |
| C16 | N25 | H17 | 120.0° | 120.0° |
| C16 | N25 | H18 | 120.0° | 120.0° |
| N23 | C22 | C21 | 122.2° | 121.0° |
| N23 | C22 | H15 | 118.9° | 119.4° |
| C19 | C20 | C21 | 118.4° | 118.3° |
| C19 | C20 | H14 | 120.8° | 120.9° |
| C22 | C21 | C20 | 118.9° | 119.3° |
| C22 | C21 | CL1 | 120.8° | 120.3° |
| C21 | C22 | H15 | 118.9° | 119.6° |
| C20 | C21 | CL1 | 120.3° | 120.4° |
| C21 | C20 | H14 | 120.8° | 120.8° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.6° |
| H12 | C18 | H13 | 109.5° | 111.0° |
| H17 | N25 | H18 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | O2 | H1 | 120.1° | 120.0° |
| C6 | C1 | O2 | H2 | 120.1° | 120.0° |
| C1 | C6 | C5 | H7 | 120.1° | 119.9° |
| C1 | C6 | C5 | H8 | 120.1° | 119.9° |
| C1 | C6 | C5 | C10 | 177.1° | 175.6° |
| C1 | C6 | C5 | C4 | 46.7° | 57.3° |
| C6 | C1 | O2 | C3 | 62.7° | 60.9° |
| C6 | C1 | H1 | H2 | 119.7° | 120.0° |
| C1 | C6 | C5 | H6 | 67.4° | 63.2° |
| C1 | C6 | H7 | H8 | 119.7° | 120.1° |
| O2 | C1 | C6 | C5 | 52.2° | 57.6° |
| C1 | O2 | C3 | C4 | 60.8° | 61.1° |
| O2 | C1 | H1 | H2 | 119.7° | 120.0° |
| C1 | O2 | C3 | H3 | 179.3° | 178.8° |
| C1 | O2 | C3 | H4 | 59.1° | 58.8° |
| O2 | C1 | C6 | H7 | 172.3° | 177.6° |
| O2 | C1 | C6 | H8 | 67.9° | 62.3° |
| O17 | C18 | C10 | H12 | 119.5° | 118.0° |
| O17 | C18 | C10 | H13 | 119.5° | 117.9° |
| O17 | C18 | C10 | C5 | 118.0° | 141.4° |
| O17 | C18 | C10 | C9 | 118.2° | 95.6° |
| O17 | C18 | C10 | N15 | 0.6° | 22.9° |
| C18 | O17 | C16 | N15 | 6.2° | 16.9° |
| C18 | O17 | C16 | N25 | 174.4° | 163.1° |
| O17 | C18 | H12 | H13 | 121.4° | 124.0° |
| C18 | C10 | C5 | C6 | 66.5° | 71.5° |
| C18 | C10 | C5 | C9 | 124.7° | 123.0° |
| C18 | C10 | C5 | N15 | 113.3° | 113.3° |
| C18 | C10 | C5 | C4 | 162.6° | 169.8° |
| C10 | C18 | O17 | C16 | 3.1° | 24.1° |
| C18 | C10 | C9 | N15 | 112.9° | 113.3° |
| C18 | C10 | C9 | C8 | 134.1° | 140.3° |
| C18 | C10 | C9 | C14 | 44.7° | 40.7° |
| C18 | C10 | N15 | C16 | 4.2° | 14.6° |
| C18 | C10 | C5 | H6 | 49.0° | 50.1° |
| C10 | C18 | H12 | H13 | 121.4° | 124.1° |
| C6 | C5 | C10 | C4 | 131.0° | 118.7° |
| C6 | C5 | C10 | H6 | 115.5° | 121.6° |
| C6 | C5 | C4 | H6 | 114.2° | 120.9° |
| C6 | C5 | C4 | C3 | 46.5° | 57.3° |
| C6 | C5 | C4 | O7 | 165.3° | 177.0° |
| C6 | C5 | C10 | C9 | 168.8° | 165.5° |
| C6 | C5 | C10 | N15 | 46.9° | 41.8° |
| C5 | C6 | C1 | H1 | 172.3° | 62.3° |
| C5 | C6 | C1 | H2 | 67.9° | 177.7° |
| C6 | C5 | C4 | H5 | 74.0° | 62.9° |
| C5 | C6 | H7 | H8 | 119.7° | 120.2° |
| C10 | C5 | C4 | H6 | 113.6° | 119.6° |
| C10 | C5 | C4 | C3 | 178.8° | 176.8° |
| C10 | C5 | C4 | O7 | 62.4° | 63.6° |
| C5 | C10 | C9 | N15 | 120.4° | 123.8° |
| C5 | C10 | C9 | C8 | 7.5° | 17.4° |
| C5 | C10 | C9 | C14 | 171.4° | 163.5° |
| C5 | C10 | N15 | C16 | 125.3° | 132.7° |
| C10 | C5 | C4 | H5 | 58.2° | 56.6° |
| C10 | C5 | C6 | H7 | 62.8° | 64.5° |
| C10 | C5 | C6 | H8 | 57.0° | 55.6° |
| C5 | C10 | C18 | H12 | 1.6° | 100.6° |
| C5 | C10 | C18 | H13 | 122.5° | 23.4° |
| C5 | C4 | C3 | O2 | 50.2° | 57.8° |
| C5 | C4 | C3 | O7 | 119.7° | 119.2° |
| C5 | C4 | C3 | H5 | 120.5° | 120.2° |
| C5 | C4 | O7 | H5 | 119.5° | 120.2° |
| C5 | C4 | O7 | C8 | 54.1° | 49.7° |
| C4 | C5 | C10 | C9 | 37.9° | 46.7° |
| C4 | C5 | C10 | N15 | 84.1° | 77.0° |
| C5 | C4 | C3 | H3 | 170.2° | 177.9° |
| C5 | C4 | C3 | H4 | 69.7° | 62.1° |
| C4 | C5 | C6 | H7 | 166.9° | 177.2° |
| C4 | C5 | C6 | H8 | 73.4° | 62.7° |
| O2 | C3 | C4 | H3 | 119.9° | 120.0° |
| O2 | C3 | C4 | H4 | 119.9° | 119.9° |
| O2 | C3 | C4 | O7 | 170.0° | 177.0° |
| C3 | O2 | C1 | H1 | 177.2° | 59.0° |
| C3 | O2 | C1 | H2 | 57.4° | 179.0° |
| O2 | C3 | H3 | H4 | 120.2° | 119.9° |
| O2 | C3 | C4 | H5 | 70.3° | 62.4° |
| C3 | C4 | O7 | H5 | 118.7° | 120.6° |
| C3 | C4 | O7 | C8 | 175.9° | 169.0° |
| C4 | C3 | H3 | H4 | 120.2° | 120.1° |
| C3 | C4 | C5 | H6 | 67.6° | 63.5° |
| O17 | C16 | N15 | C10 | 6.8° | 0.5° |
| O17 | C16 | N15 | N25 | 167.2° | 179.9° |
| C16 | O17 | C18 | H12 | 122.6° | 142.2° |
| C16 | O17 | C18 | H13 | 116.5° | 93.8° |
| O17 | C16 | N25 | H17 | 0.0° | 179.9° |
| O17 | C16 | N25 | H18 | 180.0° | 0.0° |
| C4 | O7 | C8 | C9 | 23.2° | 18.4° |
| C4 | O7 | C8 | C11 | 156.2° | 161.6° |
| O7 | C4 | C3 | H3 | 70.1° | 62.9° |
| O7 | C4 | C3 | H4 | 50.0° | 57.1° |
| O7 | C4 | C5 | H6 | 51.1° | 56.1° |
| O7 | C8 | C9 | C10 | 1.7° | 1.2° |
| O7 | C8 | C9 | C11 | 179.3° | 179.9° |
| O7 | C8 | C9 | C14 | 179.4° | 179.7° |
| O7 | C8 | C11 | C12 | 179.4° | 179.8° |
| C8 | O7 | C4 | H5 | 65.4° | 70.4° |
| O7 | C8 | C11 | H9 | 0.6° | 0.2° |
| C10 | C9 | C8 | C14 | 178.9° | 179.1° |
| C10 | C9 | C8 | C11 | 178.9° | 178.9° |
| C10 | C9 | C14 | C13 | 178.8° | 179.0° |
| C9 | C10 | N15 | C16 | 114.1° | 103.7° |
| C9 | C10 | C5 | H6 | 75.7° | 72.9° |
| C10 | C9 | C14 | H11 | 1.2° | 1.1° |
| C9 | C10 | C18 | H12 | 122.2° | 22.4° |
| C9 | C10 | C18 | H13 | 1.3° | 146.5° |
| N15 | C10 | C9 | C8 | 112.9° | 106.4° |
| N15 | C10 | C9 | C14 | 68.2° | 72.7° |
| C10 | N15 | C16 | N25 | 174.0° | 179.5° |
| N15 | C10 | C5 | H6 | 162.3° | 163.4° |
| N15 | C10 | C18 | H12 | 118.9° | 140.9° |
| N15 | C10 | C18 | H13 | 120.1° | 95.1° |
| C9 | C8 | C11 | C12 | 0.1° | 0.1° |
| C8 | C9 | C14 | C13 | 0.2° | 0.1° |
| C9 | C8 | C11 | H9 | 179.9° | 179.9° |
| C8 | C9 | C14 | H11 | 179.9° | 179.9° |
| C11 | C8 | C9 | C14 | 0.1° | 0.2° |
| C8 | C11 | C12 | H9 | 180.0° | 180.0° |
| C8 | C11 | C12 | C13 | 0.1° | 0.0° |
| C8 | C11 | C12 | H10 | 179.8° | 180.0° |
| C9 | C14 | C13 | H11 | 180.0° | 180.0° |
| C9 | C14 | C13 | C12 | 0.4° | 0.0° |
| C9 | C14 | C13 | C19 | 179.7° | 180.0° |
| C11 | C12 | C13 | C14 | 0.4° | 0.1° |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | C19 | 179.7° | 179.9° |
| C14 | C13 | C19 | C24 | 136.4° | 0.2° |
| C14 | C13 | C12 | C19 | 179.3° | 180.0° |
| C14 | C13 | C19 | C20 | 43.1° | 180.0° |
| C14 | C13 | C12 | H10 | 179.6° | 180.0° |
| N23 | C24 | C19 | H16 | 180.0° | 179.5° |
| N23 | C24 | C19 | C13 | 179.5° | 179.7° |
| N23 | C24 | C19 | C20 | 0.0° | 0.5° |
| C24 | N23 | C22 | C21 | 0.4° | 0.3° |
| C24 | N23 | C22 | H15 | 179.7° | 179.8° |
| C24 | C19 | C13 | C12 | 44.3° | 179.7° |
| C24 | C19 | C13 | C20 | 179.5° | 179.8° |
| C19 | C24 | N23 | C22 | 0.1° | 0.5° |
| C24 | C19 | C20 | C21 | 0.5° | 0.2° |
| C24 | C19 | C20 | H14 | 179.5° | 179.8° |
| C12 | C13 | C19 | C20 | 136.2° | 0.1° |
| C13 | C12 | C11 | H9 | 179.8° | 180.0° |
| C12 | C13 | C14 | H11 | 179.6° | 180.0° |
| C13 | C19 | C20 | C21 | 179.0° | 180.0° |
| C19 | C13 | C12 | H10 | 0.3° | 0.1° |
| C19 | C13 | C14 | H11 | 0.3° | 0.0° |
| C13 | C19 | C20 | H14 | 1.0° | 0.1° |
| C13 | C19 | C24 | H16 | 0.5° | 0.2° |
| N15 | C16 | N25 | H17 | 166.7° | 0.0° |
| N15 | C16 | N25 | H18 | 13.3° | 180.0° |
| C16 | N25 | H17 | H18 | 180.0° | 179.9° |
| N23 | C22 | C21 | H15 | 180.0° | 179.9° |
| N23 | C22 | C21 | C20 | 0.9° | 0.0° |
| N23 | C22 | C21 | CL1 | 179.6° | 180.0° |
| C22 | N23 | C24 | H16 | 179.9° | 179.9° |
| C19 | C20 | C21 | C22 | 0.9° | 0.0° |
| C19 | C20 | C21 | H14 | 180.0° | 179.9° |
| C19 | C20 | C21 | CL1 | 179.5° | 180.0° |
| C20 | C19 | C24 | H16 | 180.0° | 180.0° |
| C22 | C21 | C20 | CL1 | 179.5° | 180.0° |
| C22 | C21 | C20 | H14 | 179.1° | 180.0° |
| C20 | C21 | C22 | H15 | 179.1° | 180.0° |
| CL1 | C21 | C20 | H14 | 0.5° | 0.0° |
| CL1 | C21 | C22 | H15 | 0.4° | 0.0° |
| H1 | C1 | C6 | H7 | 67.6° | 57.6° |
| H1 | C1 | C6 | H8 | 52.2° | 177.7° |
| H2 | C1 | C6 | H7 | 52.2° | 62.4° |
| H2 | C1 | C6 | H8 | 171.9° | 57.7° |
| H3 | C3 | C4 | H5 | 49.7° | 57.7° |
| H4 | C3 | C4 | H5 | 169.8° | 177.7° |
| H5 | C4 | C5 | H6 | 171.8° | 176.3° |
| H6 | C5 | C6 | H7 | 52.7° | 56.7° |
| H6 | C5 | C6 | H8 | 172.5° | 176.8° |
| H9 | C11 | C12 | H10 | 0.2° | 0.1° |
