2EX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O25 | C24 | doub | 1.21Å | 1.24Å | |
| C18 | C17 | sing | 1.53Å | 1.55Å | |
| C18 | O19 | sing | 1.43Å | 1.43Å | |
| C17 | C14 | sing | 1.53Å | 1.54Å | |
| C27 | N23 | sing | 1.47Å | 1.47Å | |
| C14 | O13 | sing | 1.43Å | 1.42Å | |
| C14 | C15 | sing | 1.54Å | 1.55Å | |
| C24 | N23 | sing | 1.35Å | 1.36Å | |
| C24 | C16 | sing | 1.51Å | 1.54Å | |
| O19 | C20 | sing | 1.43Å | 1.43Å | |
| O13 | C10 | sing | 1.36Å | 1.38Å | |
| C20 | C15 | sing | 1.53Å | 1.55Å | |
| N23 | C22 | sing | 1.37Å | 1.36Å | |
| C10 | C9 | doub | 1.39Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C9 | C8 | sing | 1.38Å | 1.42Å | Aromatic |
| C16 | C11 | sing | 1.50Å | 1.54Å | |
| C16 | N21 | sing | 1.47Å | 1.46Å | |
| C11 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | C7 | sing | 1.39Å | 1.42Å | Aromatic |
| C7 | C1 | sing | 1.48Å | 1.42Å | |
| C22 | N21 | doub | 1.30Å | 1.29Å | |
| C22 | N26 | sing | 1.37Å | 1.38Å | |
| C3 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C4 | N5 | doub | 1.32Å | 1.35Å | Aromatic |
| C6 | N5 | sing | 1.32Å | 1.35Å | Aromatic |
| C6 | F28 | sing | 1.35Å | 1.34Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| N26 | H15 | sing | 0.97Å | 1.00Å | |
| N26 | H16 | sing | 0.97Å | 1.00Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| C27 | H18 | sing | 1.09Å | 1.10Å | |
| C27 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O25 | C24 | N23 | 127.3° | 127.5° |
| O25 | C24 | C16 | 124.2° | 127.6° |
| C17 | C18 | O19 | 110.1° | 109.4° |
| C18 | C17 | C14 | 109.5° | 109.2° |
| C18 | C17 | H9 | 109.5° | 109.5° |
| C18 | C17 | H10 | 109.5° | 109.6° |
| C17 | C18 | H11 | 109.3° | 109.5° |
| C17 | C18 | H12 | 109.3° | 109.5° |
| C18 | O19 | C20 | 115.0° | 114.1° |
| O19 | C18 | H11 | 109.3° | 109.4° |
| O19 | C18 | H12 | 109.3° | 109.4° |
| C17 | C14 | O13 | 108.6° | 109.5° |
| C17 | C14 | C15 | 109.5° | 108.9° |
| C17 | C14 | H7 | 108.9° | 110.4° |
| C14 | C17 | H9 | 109.4° | 109.5° |
| C14 | C17 | H10 | 109.5° | 109.5° |
| C27 | N23 | C24 | 125.3° | 124.7° |
| C27 | N23 | C22 | 127.3° | 124.7° |
| N23 | C27 | H17 | 109.5° | 109.4° |
| N23 | C27 | H18 | 109.5° | 109.5° |
| N23 | C27 | H19 | 109.5° | 109.5° |
| O13 | C14 | C15 | 110.3° | 108.2° |
| C14 | O13 | C10 | 119.6° | 117.9° |
| O13 | C14 | H7 | 110.6° | 109.9° |
| C14 | C15 | C20 | 110.5° | 109.1° |
| C14 | C15 | C16 | 111.6° | 108.1° |
| C15 | C14 | H7 | 108.9° | 109.9° |
| C14 | C15 | H8 | 106.6° | 109.7° |
| N23 | C24 | C16 | 108.4° | 104.8° |
| C24 | N23 | C22 | 107.5° | 110.7° |
| C24 | C16 | C15 | 115.0° | 110.4° |
| C24 | C16 | C11 | 106.4° | 110.3° |
| C24 | C16 | N21 | 99.9° | 104.4° |
| O19 | C20 | C15 | 109.6° | 109.4° |
| O19 | C20 | H13 | 109.4° | 109.4° |
| O19 | C20 | H14 | 109.5° | 109.5° |
| O13 | C10 | C9 | 118.2° | 118.5° |
| O13 | C10 | C11 | 121.4° | 121.6° |
| C20 | C15 | C16 | 114.6° | 109.8° |
| C20 | C15 | H8 | 106.5° | 110.4° |
| C15 | C20 | H13 | 109.4° | 109.5° |
| C15 | C20 | H14 | 109.4° | 109.5° |
| N23 | C22 | N21 | 114.2° | 112.7° |
| N23 | C22 | N26 | 118.8° | 123.7° |
| C9 | C10 | C11 | 120.3° | 119.9° |
| C10 | C9 | C8 | 120.4° | 120.4° |
| C10 | C9 | H5 | 119.8° | 119.8° |
| C10 | C11 | C16 | 120.7° | 121.1° |
| C10 | C11 | C12 | 119.0° | 119.9° |
| C15 | C16 | C11 | 111.1° | 110.5° |
| C15 | C16 | N21 | 110.5° | 110.6° |
| C16 | C15 | H8 | 106.6° | 109.7° |
| C9 | C8 | C7 | 119.9° | 119.8° |
| C9 | C8 | H4 | 120.1° | 120.1° |
| C8 | C9 | H5 | 119.8° | 119.8° |
| C11 | C16 | N21 | 113.5° | 110.5° |
| C16 | C11 | C12 | 120.2° | 119.0° |
| C16 | N21 | C22 | 110.0° | 107.4° |
| C11 | C12 | C7 | 121.1° | 120.3° |
| C11 | C12 | H6 | 119.4° | 119.8° |
| C8 | C7 | C12 | 119.3° | 119.7° |
| C8 | C7 | C1 | 121.1° | 120.1° |
| C7 | C8 | H4 | 120.0° | 120.1° |
| C3 | C2 | C1 | 118.5° | 118.3° |
| C2 | C3 | C4 | 118.8° | 119.3° |
| C3 | C2 | H1 | 120.7° | 120.8° |
| C2 | C3 | H2 | 120.6° | 120.3° |
| C2 | C1 | C7 | 118.2° | 120.6° |
| C2 | C1 | C6 | 117.8° | 118.9° |
| C1 | C2 | H1 | 120.8° | 120.8° |
| C12 | C7 | C1 | 119.5° | 120.2° |
| C7 | C12 | H6 | 119.5° | 119.9° |
| C7 | C1 | C6 | 123.9° | 120.5° |
| N21 | C22 | N26 | 126.9° | 123.6° |
| C22 | N26 | H15 | 120.0° | 120.0° |
| C22 | N26 | H16 | 120.0° | 120.0° |
| C3 | C4 | N5 | 122.7° | 121.1° |
| C4 | C3 | H2 | 120.6° | 120.4° |
| C3 | C4 | H3 | 118.7° | 119.4° |
| C1 | C6 | N5 | 123.6° | 120.6° |
| C1 | C6 | F28 | 120.2° | 119.7° |
| C4 | N5 | C6 | 118.6° | 121.8° |
| N5 | C4 | H3 | 118.6° | 119.5° |
| N5 | C6 | F28 | 116.2° | 119.7° |
| H9 | C17 | H10 | 109.5° | 109.5° |
| H11 | C18 | H12 | 109.5° | 109.5° |
| H13 | C20 | H14 | 109.5° | 109.5° |
| H15 | N26 | H16 | 120.0° | 120.0° |
| H17 | C27 | H18 | 109.4° | 109.5° |
| H17 | C27 | H19 | 109.5° | 109.4° |
| H18 | C27 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O25 | C24 | N23 | C27 | 0.9° | 0.0° |
| O25 | C24 | N23 | C16 | 179.1° | 180.0° |
| O25 | C24 | N23 | C22 | 179.9° | 180.0° |
| O25 | C24 | C16 | C15 | 62.1° | 61.1° |
| O25 | C24 | C16 | C11 | 61.3° | 61.3° |
| O25 | C24 | C16 | N21 | 179.6° | 180.0° |
| C17 | C18 | O19 | H11 | 120.1° | 120.0° |
| C17 | C18 | O19 | H12 | 120.1° | 119.9° |
| C18 | C17 | C14 | H9 | 120.0° | 119.9° |
| C18 | C17 | C14 | H10 | 120.0° | 120.0° |
| C18 | C17 | C14 | O13 | 175.5° | 175.2° |
| C18 | C17 | C14 | C15 | 55.0° | 57.1° |
| C17 | C18 | O19 | C20 | 60.8° | 61.1° |
| C18 | C17 | C14 | H7 | 64.0° | 63.6° |
| C18 | C17 | H9 | H10 | 120.0° | 120.2° |
| C17 | C18 | H11 | H12 | 119.7° | 120.1° |
| O19 | C18 | C17 | C14 | 56.9° | 57.7° |
| C18 | O19 | C20 | C15 | 59.4° | 61.2° |
| O19 | C18 | C17 | H9 | 63.1° | 177.6° |
| O19 | C18 | C17 | H10 | 176.9° | 62.2° |
| O19 | C18 | H11 | H12 | 119.7° | 120.0° |
| C18 | O19 | C20 | H13 | 60.6° | 178.8° |
| C18 | O19 | C20 | H14 | 179.4° | 58.8° |
| C17 | C14 | O13 | C15 | 120.0° | 118.6° |
| C17 | C14 | O13 | H7 | 119.5° | 121.4° |
| C17 | C14 | C15 | H7 | 119.0° | 121.0° |
| C17 | C14 | O13 | C10 | 167.1° | 168.7° |
| C17 | C14 | C15 | C20 | 54.4° | 57.1° |
| C17 | C14 | C15 | C16 | 176.8° | 176.5° |
| C17 | C14 | C15 | H8 | 60.9° | 63.9° |
| C14 | C17 | H9 | H10 | 120.0° | 120.0° |
| C14 | C17 | C18 | H11 | 63.2° | 62.3° |
| C14 | C17 | C18 | H12 | 177.0° | 177.6° |
| C27 | N23 | C24 | C22 | 179.2° | 179.9° |
| C27 | N23 | C24 | C16 | 179.9° | 180.0° |
| C27 | N23 | C22 | N21 | 179.9° | 180.0° |
| C27 | N23 | C22 | N26 | 0.8° | 0.1° |
| N23 | C27 | H17 | H18 | 120.0° | 120.0° |
| N23 | C27 | H17 | H19 | 120.0° | 120.0° |
| N23 | C27 | H18 | H19 | 120.0° | 120.0° |
| O13 | C14 | C15 | H7 | 121.6° | 120.0° |
| O13 | C14 | C15 | C20 | 173.9° | 176.1° |
| C14 | O13 | C10 | C9 | 162.0° | 162.0° |
| C14 | O13 | C10 | C11 | 20.0° | 18.1° |
| O13 | C14 | C15 | C16 | 57.4° | 64.5° |
| O13 | C14 | C15 | H8 | 58.6° | 55.1° |
| O13 | C14 | C17 | H9 | 55.5° | 64.9° |
| O13 | C14 | C17 | H10 | 64.5° | 55.2° |
| C14 | C15 | C16 | C24 | 80.2° | 74.9° |
| C14 | C15 | C20 | O19 | 54.9° | 57.8° |
| C15 | C14 | O13 | C10 | 47.1° | 50.2° |
| C14 | C15 | C20 | C16 | 127.1° | 118.3° |
| C14 | C15 | C20 | H8 | 115.4° | 120.6° |
| C14 | C15 | C16 | H8 | 116.0° | 119.6° |
| C14 | C15 | C16 | C11 | 40.7° | 47.5° |
| C14 | C15 | C16 | N21 | 167.7° | 170.1° |
| C15 | C14 | C17 | H9 | 65.0° | 177.0° |
| C15 | C14 | C17 | H10 | 175.0° | 62.9° |
| C14 | C15 | C20 | H13 | 65.1° | 177.7° |
| C14 | C15 | C20 | H14 | 174.9° | 62.2° |
| N23 | C24 | C16 | C15 | 118.8° | 118.9° |
| N23 | C24 | C16 | C11 | 117.8° | 118.7° |
| N23 | C24 | C16 | N21 | 0.5° | 0.0° |
| C24 | N23 | C22 | N21 | 0.9° | 0.1° |
| C24 | N23 | C22 | N26 | 178.5° | 180.0° |
| C24 | N23 | C27 | H17 | 180.0° | 180.0° |
| C24 | N23 | C27 | H18 | 60.0° | 60.0° |
| C24 | N23 | C27 | H19 | 60.0° | 60.0° |
| C24 | C16 | C15 | C20 | 46.4° | 44.0° |
| C16 | C24 | N23 | C22 | 0.8° | 0.0° |
| C24 | C16 | C11 | C10 | 111.4° | 105.4° |
| C24 | C16 | C15 | C11 | 120.9° | 122.3° |
| C24 | C16 | C15 | N21 | 112.2° | 115.0° |
| C24 | C16 | C11 | N21 | 108.9° | 114.9° |
| C24 | C16 | C11 | C12 | 66.6° | 74.8° |
| C24 | C16 | N21 | C22 | 0.0° | 0.0° |
| C24 | C16 | C15 | H8 | 163.9° | 165.6° |
| O19 | C20 | C15 | H13 | 120.0° | 120.0° |
| O19 | C20 | C15 | H14 | 120.0° | 120.0° |
| O19 | C20 | C15 | C16 | 178.0° | 176.0° |
| O19 | C20 | C15 | H8 | 60.4° | 62.9° |
| C20 | O19 | C18 | H11 | 59.2° | 59.0° |
| C20 | O19 | C18 | H12 | 179.1° | 179.0° |
| O19 | C20 | H13 | H14 | 120.0° | 120.0° |
| O13 | C10 | C9 | C11 | 178.1° | 179.9° |
| O13 | C10 | C9 | C8 | 179.4° | 179.7° |
| O13 | C10 | C11 | C16 | 2.5° | 0.3° |
| O13 | C10 | C11 | C12 | 179.4° | 179.5° |
| O13 | C10 | C9 | H5 | 0.6° | 0.3° |
| C10 | O13 | C14 | H7 | 73.4° | 69.8° |
| C20 | C15 | C16 | H8 | 117.5° | 121.5° |
| C20 | C15 | C16 | C11 | 167.2° | 166.3° |
| C20 | C15 | C16 | N21 | 65.8° | 71.0° |
| C20 | C15 | C14 | H7 | 64.6° | 63.9° |
| C15 | C20 | H13 | H14 | 119.9° | 120.0° |
| N23 | C22 | N21 | C16 | 0.6° | 0.1° |
| N23 | C22 | N21 | N26 | 179.3° | 179.9° |
| N23 | C22 | N26 | H15 | 179.3° | 180.0° |
| N23 | C22 | N26 | H16 | 0.7° | 0.1° |
| C22 | N23 | C27 | H17 | 0.9° | 0.1° |
| C22 | N23 | C27 | H18 | 120.9° | 120.1° |
| C22 | N23 | C27 | H19 | 119.1° | 119.9° |
| C10 | C9 | C8 | H5 | 180.0° | 180.0° |
| C9 | C10 | C11 | C16 | 179.5° | 179.8° |
| C9 | C10 | C11 | C12 | 1.4° | 0.4° |
| C10 | C9 | C8 | C7 | 0.9° | 0.1° |
| C10 | C9 | C8 | H4 | 179.0° | 179.9° |
| C10 | C11 | C16 | C15 | 14.5° | 17.0° |
| C11 | C10 | C9 | C8 | 1.3° | 0.1° |
| C10 | C11 | C16 | C12 | 178.0° | 179.8° |
| C10 | C11 | C16 | N21 | 139.8° | 139.7° |
| C10 | C11 | C12 | C7 | 1.2° | 0.6° |
| C11 | C10 | C9 | H5 | 178.7° | 179.9° |
| C10 | C11 | C12 | H6 | 178.8° | 180.0° |
| C15 | C16 | C11 | N21 | 125.3° | 122.7° |
| C15 | C16 | C11 | C12 | 167.5° | 162.8° |
| C15 | C16 | N21 | C22 | 121.5° | 118.7° |
| C16 | C15 | C14 | H7 | 64.2° | 55.5° |
| C16 | C15 | C20 | H13 | 62.0° | 64.0° |
| C16 | C15 | C20 | H14 | 58.0° | 56.1° |
| C9 | C8 | C7 | H4 | 180.0° | 180.0° |
| C9 | C8 | C7 | C12 | 0.7° | 0.3° |
| C9 | C8 | C7 | C1 | 177.8° | 180.0° |
| C16 | C11 | C12 | C7 | 179.3° | 179.6° |
| C11 | C16 | N21 | C22 | 112.9° | 118.6° |
| C16 | C11 | C12 | H6 | 0.8° | 0.2° |
| C11 | C16 | C15 | H8 | 75.2° | 72.1° |
| N21 | C16 | C11 | C12 | 42.2° | 40.1° |
| C16 | N21 | C22 | N26 | 178.7° | 180.0° |
| N21 | C16 | C15 | H8 | 51.7° | 50.5° |
| C11 | C12 | C7 | C8 | 0.8° | 0.5° |
| C11 | C12 | C7 | H6 | 180.0° | 179.4° |
| C11 | C12 | C7 | C1 | 178.0° | 179.8° |
| C8 | C7 | C1 | C2 | 51.3° | 49.7° |
| C8 | C7 | C12 | C1 | 177.2° | 179.7° |
| C8 | C7 | C1 | C6 | 132.1° | 130.0° |
| C7 | C8 | C9 | H5 | 179.1° | 179.9° |
| C8 | C7 | C12 | H6 | 179.2° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | C7 | 178.6° | 179.7° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 1.9° | 0.0° |
| C2 | C3 | C4 | N5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H3 | 179.9° | 180.0° |
| C2 | C1 | C7 | C12 | 125.8° | 130.0° |
| C2 | C1 | C7 | C6 | 176.5° | 179.7° |
| C1 | C2 | C3 | C4 | 1.3° | 0.1° |
| C2 | C1 | C6 | N5 | 1.4° | 0.0° |
| C2 | C1 | C6 | F28 | 179.3° | 180.0° |
| C1 | C2 | C3 | H2 | 178.7° | 180.0° |
| C12 | C7 | C1 | C6 | 50.7° | 50.3° |
| C12 | C7 | C8 | H4 | 179.3° | 179.7° |
| C7 | C1 | C6 | N5 | 177.9° | 179.7° |
| C7 | C1 | C6 | F28 | 2.8° | 0.3° |
| C7 | C1 | C2 | H1 | 1.4° | 0.3° |
| C1 | C7 | C8 | H4 | 2.1° | 0.0° |
| C1 | C7 | C12 | H6 | 2.0° | 0.4° |
| N21 | C22 | N26 | H15 | 0.0° | 0.1° |
| N21 | C22 | N26 | H16 | 180.0° | 180.0° |
| C22 | N26 | H15 | H16 | 180.0° | 179.9° |
| C3 | C4 | N5 | H3 | 180.0° | 180.0° |
| C3 | C4 | N5 | C6 | 0.4° | 0.0° |
| C4 | C3 | C2 | H1 | 178.7° | 180.0° |
| C1 | C6 | N5 | C4 | 0.2° | 0.0° |
| C1 | C6 | N5 | F28 | 179.3° | 180.0° |
| C6 | C1 | C2 | H1 | 178.1° | 180.0° |
| C4 | N5 | C6 | F28 | 179.5° | 180.0° |
| N5 | C4 | C3 | H2 | 179.9° | 180.0° |
| C6 | N5 | C4 | H3 | 179.5° | 180.0° |
| H1 | C2 | C3 | H2 | 1.3° | 0.1° |
| H2 | C3 | C4 | H3 | 0.1° | 0.0° |
| H4 | C8 | C9 | H5 | 1.0° | 0.1° |
| H7 | C14 | C15 | H8 | 179.9° | 175.1° |
| H7 | C14 | C17 | H9 | 176.0° | 56.3° |
| H7 | C14 | C17 | H10 | 56.0° | 176.4° |
| H8 | C15 | C20 | H13 | 179.6° | 57.1° |
| H8 | C15 | C20 | H14 | 59.6° | 177.2° |
| H9 | C17 | C18 | H11 | 176.8° | 57.6° |
| H9 | C17 | C18 | H12 | 57.0° | 62.5° |
| H10 | C17 | C18 | H11 | 56.8° | 177.8° |
| H10 | C17 | C18 | H12 | 63.0° | 57.7° |
| H17 | C27 | H18 | H19 | 120.0° | 120.0° |
