N5K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F31 | C28 | sing | 1.40Å | 1.34Å | |
| F30 | C28 | sing | 1.40Å | 1.34Å | |
| O29 | C28 | sing | 1.44Å | 1.46Å | |
| O29 | C15 | sing | 1.36Å | 1.40Å | |
| C28 | O27 | sing | 1.44Å | 1.44Å | |
| C15 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| O27 | C14 | sing | 1.37Å | 1.38Å | |
| C16 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| N11 | S8 | sing | 1.66Å | 1.65Å | |
| O9 | S8 | doub | 1.42Å | 1.45Å | |
| C17 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| CL1 | C20 | sing | 1.74Å | 1.73Å | |
| C13 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.54Å | |
| C2 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| S8 | C4 | sing | 1.76Å | 1.77Å | |
| S8 | O10 | doub | 1.42Å | 1.44Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C19 | sing | 1.51Å | 1.53Å | |
| C12 | N26 | sing | 1.47Å | 1.46Å | |
| C20 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | N26 | sing | 1.40Å | 1.35Å | |
| C1 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C19 | N24 | sing | 1.32Å | 1.36Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C6 | N7 | sing | 1.40Å | 1.36Å | |
| N24 | C23 | doub | 1.32Å | 1.36Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| N7 | C32 | sing | 1.38Å | 1.35Å | |
| C32 | N37 | doub | 1.33Å | 1.35Å | Aromatic |
| C32 | N33 | sing | 1.33Å | 1.35Å | Aromatic |
| C39 | O38 | sing | 1.43Å | 1.44Å | |
| N37 | C36 | sing | 1.33Å | 1.35Å | Aromatic |
| N33 | C34 | doub | 1.33Å | 1.36Å | Aromatic |
| C36 | O38 | sing | 1.35Å | 1.40Å | |
| C36 | N35 | doub | 1.33Å | 1.35Å | Aromatic |
| C34 | N35 | sing | 1.33Å | 1.36Å | Aromatic |
| C34 | N40 | sing | 1.38Å | 1.35Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| N7 | H11 | sing | 0.97Å | 1.00Å | |
| N11 | H12 | sing | 0.97Å | 1.00Å | |
| N11 | H13 | sing | 0.97Å | 1.00Å | |
| N26 | H14 | sing | 0.97Å | 1.00Å | |
| C39 | H15 | sing | 1.09Å | 1.10Å | |
| C39 | H16 | sing | 1.09Å | 1.10Å | |
| C39 | H17 | sing | 1.09Å | 1.10Å | |
| N40 | H18 | sing | 0.97Å | 1.00Å | |
| N40 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F31 | C28 | F30 | 106.8° | 110.6° |
| F31 | C28 | O29 | 108.3° | 110.6° |
| F31 | C28 | O27 | 105.5° | 110.6° |
| F30 | C28 | O29 | 112.2° | 110.5° |
| F30 | C28 | O27 | 109.0° | 110.6° |
| C28 | O29 | C15 | 98.9° | 105.4° |
| O29 | C28 | O27 | 114.6° | 103.7° |
| O29 | C15 | C16 | 125.5° | 131.5° |
| O29 | C15 | C14 | 113.5° | 108.7° |
| C28 | O27 | C14 | 101.6° | 105.5° |
| C16 | C15 | C14 | 120.6° | 119.8° |
| C15 | C16 | C17 | 117.1° | 120.0° |
| C15 | C16 | H4 | 121.5° | 119.9° |
| C15 | C14 | O27 | 110.8° | 108.6° |
| C15 | C14 | C13 | 123.5° | 119.9° |
| O27 | C14 | C13 | 125.6° | 131.5° |
| C16 | C17 | C18 | 121.7° | 120.2° |
| C17 | C16 | H4 | 121.5° | 120.0° |
| C16 | C17 | H5 | 119.1° | 119.9° |
| C14 | C13 | C18 | 115.7° | 120.0° |
| C14 | C13 | C12 | 121.1° | 120.0° |
| N11 | S8 | O9 | 111.7° | 106.4° |
| N11 | S8 | C4 | 99.5° | 107.2° |
| N11 | S8 | O10 | 106.5° | 106.4° |
| S8 | N11 | H12 | 109.5° | 120.1° |
| S8 | N11 | H13 | 109.5° | 120.0° |
| O9 | S8 | C4 | 107.7° | 106.4° |
| O9 | S8 | O10 | 119.4° | 123.1° |
| C17 | C18 | C13 | 121.0° | 120.1° |
| C18 | C17 | H5 | 119.2° | 119.9° |
| C17 | C18 | H6 | 119.5° | 119.9° |
| C2 | C3 | C4 | 120.0° | 120.2° |
| C3 | C2 | C1 | 119.8° | 120.0° |
| C3 | C2 | H1 | 120.1° | 120.1° |
| C2 | C3 | H2 | 120.0° | 119.9° |
| C3 | C4 | S8 | 120.0° | 119.9° |
| C3 | C4 | C5 | 121.1° | 120.2° |
| C4 | C3 | H2 | 120.0° | 119.9° |
| CL1 | C20 | C19 | 120.1° | 120.4° |
| CL1 | C20 | C21 | 118.6° | 120.4° |
| C18 | C13 | C12 | 123.1° | 120.0° |
| C13 | C18 | H6 | 119.5° | 119.9° |
| C13 | C12 | C19 | 106.3° | 109.5° |
| C13 | C12 | N26 | 113.8° | 109.4° |
| C13 | C12 | H3 | 108.3° | 109.5° |
| C2 | C1 | N26 | 122.3° | 120.1° |
| C2 | C1 | C6 | 120.2° | 119.8° |
| C1 | C2 | H1 | 120.1° | 120.0° |
| C4 | S8 | O10 | 110.2° | 106.4° |
| S8 | C4 | C5 | 118.9° | 119.9° |
| C4 | C5 | C6 | 119.2° | 120.0° |
| C4 | C5 | H10 | 120.4° | 120.0° |
| C19 | C12 | N26 | 110.4° | 109.5° |
| C12 | C19 | C20 | 122.1° | 119.6° |
| C12 | C19 | N24 | 119.3° | 119.6° |
| C19 | C12 | H3 | 108.5° | 109.5° |
| C12 | N26 | C1 | 124.3° | 120.0° |
| N26 | C12 | H3 | 109.4° | 109.5° |
| C12 | N26 | H14 | 105.6° | 120.0° |
| C19 | C20 | C21 | 121.2° | 119.2° |
| C20 | C19 | N24 | 118.4° | 120.7° |
| C20 | C21 | C22 | 118.4° | 118.4° |
| C20 | C21 | H7 | 120.8° | 120.8° |
| N26 | C1 | C6 | 117.5° | 120.1° |
| C1 | N26 | H14 | 105.7° | 120.0° |
| C1 | C6 | C5 | 119.7° | 119.8° |
| C1 | C6 | N7 | 117.7° | 120.1° |
| C19 | N24 | C23 | 122.3° | 121.8° |
| C21 | C22 | C23 | 118.9° | 119.2° |
| C22 | C21 | H7 | 120.8° | 120.8° |
| C21 | C22 | H8 | 120.6° | 120.4° |
| C5 | C6 | N7 | 122.5° | 120.1° |
| C6 | C5 | H10 | 120.4° | 120.0° |
| C6 | N7 | C32 | 126.2° | 120.0° |
| C6 | N7 | H11 | 116.9° | 120.0° |
| N24 | C23 | C22 | 120.6° | 120.8° |
| N24 | C23 | H9 | 119.7° | 119.7° |
| C23 | C22 | H8 | 120.5° | 120.4° |
| C22 | C23 | H9 | 119.7° | 119.6° |
| N7 | C32 | N37 | 120.4° | 120.0° |
| N7 | C32 | N33 | 119.7° | 120.0° |
| C32 | N7 | H11 | 116.9° | 120.0° |
| N37 | C32 | N33 | 119.8° | 120.0° |
| C32 | N37 | C36 | 121.4° | 120.1° |
| C32 | N33 | C34 | 119.7° | 119.9° |
| C39 | O38 | C36 | 120.2° | 117.0° |
| O38 | C39 | H15 | 109.5° | 109.4° |
| O38 | C39 | H16 | 109.5° | 109.5° |
| O38 | C39 | H17 | 109.4° | 109.5° |
| N37 | C36 | O38 | 120.1° | 120.0° |
| N37 | C36 | N35 | 118.3° | 120.0° |
| N33 | C34 | N35 | 119.7° | 120.0° |
| N33 | C34 | N40 | 119.7° | 120.0° |
| O38 | C36 | N35 | 121.6° | 120.0° |
| C36 | N35 | C34 | 121.0° | 120.1° |
| N35 | C34 | N40 | 120.6° | 120.0° |
| C34 | N40 | H18 | 109.5° | 120.0° |
| C34 | N40 | H19 | 109.5° | 120.0° |
| H12 | N11 | H13 | 109.4° | 120.0° |
| H15 | C39 | H16 | 109.4° | 109.5° |
| H15 | C39 | H17 | 109.5° | 109.5° |
| H16 | C39 | H17 | 109.5° | 109.5° |
| H18 | N40 | H19 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F31 | C28 | F30 | O29 | 118.5° | 122.8° |
| F31 | C28 | F30 | O27 | 113.5° | 122.9° |
| F31 | C28 | O29 | O27 | 117.4° | 118.6° |
| F31 | C28 | O29 | C15 | 122.4° | 91.5° |
| F31 | C28 | O27 | C14 | 126.9° | 91.4° |
| F30 | C28 | O29 | O27 | 124.9° | 118.5° |
| F30 | C28 | O29 | C15 | 120.0° | 145.7° |
| F30 | C28 | O27 | C14 | 118.7° | 145.7° |
| C28 | O29 | C15 | C16 | 172.9° | 162.7° |
| C28 | O29 | C15 | C14 | 0.1° | 17.3° |
| O29 | C28 | O27 | C14 | 7.9° | 27.1° |
| C15 | O29 | C28 | O27 | 4.9° | 27.2° |
| O29 | C15 | C16 | C14 | 172.3° | 180.0° |
| O29 | C15 | C14 | O27 | 5.2° | 0.0° |
| O29 | C15 | C16 | C17 | 179.0° | 180.0° |
| O29 | C15 | C14 | C13 | 177.9° | 180.0° |
| O29 | C15 | C16 | H4 | 1.0° | 0.0° |
| C28 | O27 | C14 | C15 | 7.5° | 17.3° |
| C28 | O27 | C14 | C13 | 175.7° | 162.6° |
| C16 | C15 | C14 | O27 | 178.4° | 180.0° |
| C15 | C16 | C17 | H4 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 4.7° | 0.1° |
| C15 | C16 | C17 | C18 | 3.2° | 0.1° |
| C15 | C16 | C17 | H5 | 176.8° | 179.9° |
| C15 | C14 | O27 | C13 | 176.8° | 179.9° |
| C14 | C15 | C16 | C17 | 6.7° | 0.0° |
| C15 | C14 | C13 | C18 | 1.0° | 0.0° |
| C15 | C14 | C13 | C12 | 177.2° | 179.7° |
| C14 | C15 | C16 | H4 | 173.3° | 180.0° |
| O27 | C14 | C13 | C18 | 175.4° | 180.0° |
| O27 | C14 | C13 | C12 | 0.8° | 0.2° |
| C16 | C17 | C18 | H5 | 180.0° | 180.0° |
| C16 | C17 | C18 | C13 | 2.6° | 0.1° |
| C16 | C17 | C18 | H6 | 177.4° | 179.7° |
| C14 | C13 | C18 | C17 | 4.6° | 0.1° |
| C14 | C13 | C18 | C12 | 176.1° | 179.8° |
| C14 | C13 | C12 | C19 | 106.6° | 85.2° |
| C14 | C13 | C12 | N26 | 131.7° | 154.8° |
| C14 | C13 | C12 | H3 | 9.7° | 34.8° |
| C14 | C13 | C18 | H6 | 175.4° | 179.7° |
| N11 | S8 | O9 | C4 | 108.3° | 114.1° |
| N11 | S8 | O9 | O10 | 125.2° | 122.9° |
| N11 | S8 | C4 | C3 | 73.7° | 90.0° |
| N11 | S8 | C4 | O10 | 111.6° | 113.6° |
| N11 | S8 | C4 | C5 | 107.7° | 90.0° |
| S8 | N11 | H12 | H13 | 120.0° | 179.9° |
| O9 | S8 | C4 | C3 | 42.9° | 156.4° |
| O9 | S8 | C4 | O10 | 131.8° | 132.9° |
| O9 | S8 | C4 | C5 | 135.8° | 23.5° |
| O9 | S8 | N11 | H12 | 180.0° | 36.5° |
| O9 | S8 | N11 | H13 | 60.0° | 143.6° |
| C17 | C18 | C13 | H6 | 180.0° | 179.8° |
| C17 | C18 | C13 | C12 | 179.3° | 179.8° |
| C18 | C17 | C16 | H4 | 176.8° | 179.9° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | S8 | 178.6° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C3 | C2 | C1 | N26 | 179.9° | 180.0° |
| C3 | C2 | C1 | C6 | 1.4° | 0.2° |
| C4 | C3 | C2 | C1 | 1.4° | 0.0° |
| C3 | C4 | S8 | C5 | 178.6° | 179.9° |
| C3 | C4 | S8 | O10 | 174.7° | 23.5° |
| C3 | C4 | C5 | C6 | 1.5° | 0.3° |
| C4 | C3 | C2 | H1 | 178.6° | 180.0° |
| C3 | C4 | C5 | H10 | 178.5° | 179.9° |
| CL1 | C20 | C19 | C12 | 5.8° | 0.1° |
| CL1 | C20 | C19 | C21 | 177.0° | 179.9° |
| CL1 | C20 | C19 | N24 | 179.4° | 179.7° |
| CL1 | C20 | C21 | C22 | 179.9° | 179.9° |
| CL1 | C20 | C21 | H7 | 0.1° | 0.0° |
| C18 | C13 | C12 | C19 | 77.5° | 95.0° |
| C18 | C13 | C12 | N26 | 44.2° | 25.0° |
| C18 | C13 | C12 | H3 | 166.2° | 145.0° |
| C13 | C18 | C17 | H5 | 177.4° | 179.9° |
| C13 | C12 | C19 | N26 | 123.9° | 120.0° |
| C13 | C12 | C19 | H3 | 116.2° | 120.0° |
| C13 | C12 | N26 | H3 | 121.3° | 120.0° |
| C13 | C12 | C19 | C20 | 92.1° | 104.7° |
| C13 | C12 | N26 | C1 | 71.8° | 155.0° |
| C13 | C12 | C19 | N24 | 82.7° | 74.9° |
| C12 | C13 | C18 | H6 | 0.7° | 0.0° |
| C13 | C12 | N26 | H14 | 166.1° | 25.0° |
| C2 | C1 | N26 | C12 | 8.7° | 0.2° |
| C2 | C1 | N26 | C6 | 178.7° | 179.8° |
| C2 | C1 | C6 | C5 | 0.1° | 0.4° |
| C2 | C1 | C6 | N7 | 175.8° | 179.8° |
| C1 | C2 | C3 | H2 | 178.6° | 180.0° |
| C2 | C1 | N26 | H14 | 113.3° | 179.8° |
| S8 | C4 | C5 | C6 | 179.9° | 179.8° |
| S8 | C4 | C3 | H2 | 1.4° | 0.0° |
| S8 | C4 | C5 | H10 | 0.1° | 0.0° |
| C4 | S8 | N11 | H12 | 66.5° | 150.0° |
| C4 | S8 | N11 | H13 | 53.5° | 30.1° |
| O10 | S8 | C4 | C5 | 3.9° | 156.4° |
| O10 | S8 | N11 | H12 | 48.0° | 96.4° |
| O10 | S8 | N11 | H13 | 167.9° | 83.5° |
| C4 | C5 | C6 | C1 | 1.5° | 0.5° |
| C4 | C5 | C6 | H10 | 180.0° | 179.8° |
| C4 | C5 | C6 | N7 | 174.2° | 179.7° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C19 | C12 | N26 | H3 | 119.3° | 120.0° |
| C12 | C19 | C20 | N24 | 174.9° | 179.6° |
| C12 | C19 | C20 | C21 | 177.2° | 180.0° |
| C19 | C12 | N26 | C1 | 168.8° | 85.0° |
| C12 | C19 | N24 | C23 | 176.6° | 179.7° |
| C19 | C12 | N26 | H14 | 46.7° | 95.0° |
| N26 | C12 | C19 | C20 | 144.1° | 135.3° |
| C12 | N26 | C1 | H14 | 122.0° | 180.0° |
| C12 | N26 | C1 | C6 | 172.5° | 180.0° |
| N26 | C12 | C19 | N24 | 41.1° | 45.0° |
| C19 | C20 | C21 | C22 | 2.8° | 0.0° |
| C20 | C19 | N24 | C23 | 1.6° | 0.6° |
| C20 | C19 | C12 | H3 | 24.2° | 15.3° |
| C19 | C20 | C21 | H7 | 177.2° | 179.9° |
| C21 | C20 | C19 | N24 | 2.4° | 0.3° |
| C20 | C21 | C22 | H7 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 2.4° | 0.0° |
| C20 | C21 | C22 | H8 | 177.6° | 180.0° |
| N26 | C1 | C6 | C5 | 178.6° | 179.8° |
| N26 | C1 | C6 | N7 | 5.4° | 0.0° |
| N26 | C1 | C2 | H1 | 0.1° | 0.0° |
| C1 | N26 | C12 | H3 | 49.5° | 35.0° |
| C1 | C6 | C5 | N7 | 175.8° | 179.8° |
| C1 | C6 | N7 | C32 | 143.1° | 155.4° |
| C6 | C1 | C2 | H1 | 178.7° | 179.8° |
| C1 | C6 | C5 | H10 | 178.5° | 179.7° |
| C1 | C6 | N7 | H11 | 36.9° | 24.5° |
| C6 | C1 | N26 | H14 | 65.4° | 0.1° |
| C19 | N24 | C23 | C22 | 1.3° | 0.6° |
| N24 | C19 | C12 | H3 | 161.0° | 165.0° |
| C19 | N24 | C23 | H9 | 178.8° | 179.7° |
| C21 | C22 | C23 | N24 | 1.6° | 0.3° |
| C21 | C22 | C23 | H8 | 180.0° | 180.0° |
| C21 | C22 | C23 | H9 | 178.4° | 180.0° |
| C5 | C6 | N7 | C32 | 41.0° | 24.8° |
| C5 | C6 | N7 | H11 | 138.9° | 155.3° |
| C6 | N7 | C32 | H11 | 180.0° | 180.0° |
| C6 | N7 | C32 | N37 | 1.9° | 174.2° |
| C6 | N7 | C32 | N33 | 178.5° | 6.2° |
| N7 | C6 | C5 | H10 | 5.8° | 0.1° |
| N24 | C23 | C22 | H9 | 180.0° | 179.7° |
| N24 | C23 | C22 | H8 | 178.4° | 179.7° |
| C23 | C22 | C21 | H7 | 177.6° | 179.9° |
| N7 | C32 | N37 | N33 | 176.6° | 179.7° |
| N7 | C32 | N37 | C36 | 179.5° | 179.7° |
| N7 | C32 | N33 | C34 | 179.8° | 180.0° |
| N37 | C32 | N33 | C34 | 3.2° | 0.3° |
| C32 | N37 | C36 | O38 | 178.6° | 179.6° |
| C32 | N37 | C36 | N35 | 3.9° | 0.6° |
| N37 | C32 | N7 | H11 | 178.2° | 5.9° |
| N33 | C32 | N37 | C36 | 3.9° | 0.6° |
| C32 | N33 | C34 | N35 | 2.5° | 0.1° |
| C32 | N33 | C34 | N40 | 178.5° | 180.0° |
| N33 | C32 | N7 | H11 | 1.6° | 173.8° |
| C39 | O38 | C36 | N37 | 22.8° | 179.8° |
| C39 | O38 | C36 | N35 | 159.7° | 0.0° |
| O38 | C39 | H15 | H16 | 120.0° | 120.0° |
| O38 | C39 | H15 | H17 | 120.0° | 120.0° |
| O38 | C39 | H16 | H17 | 120.0° | 120.0° |
| N37 | C36 | O38 | N35 | 177.4° | 179.8° |
| N37 | C36 | N35 | C34 | 3.2° | 0.3° |
| N33 | C34 | N35 | C36 | 2.6° | 0.0° |
| N33 | C34 | N35 | N40 | 179.0° | 180.0° |
| N33 | C34 | N40 | H18 | 0.0° | 0.0° |
| N33 | C34 | N40 | H19 | 120.0° | 180.0° |
| O38 | C36 | N35 | C34 | 179.3° | 179.9° |
| C36 | O38 | C39 | H15 | 180.0° | 60.0° |
| C36 | O38 | C39 | H16 | 60.0° | 60.0° |
| C36 | O38 | C39 | H17 | 60.0° | 179.9° |
| C36 | N35 | C34 | N40 | 178.4° | 180.0° |
| N35 | C34 | N40 | H18 | 179.0° | 180.0° |
| N35 | C34 | N40 | H19 | 61.0° | 0.0° |
| C34 | N40 | H18 | H19 | 120.0° | 180.0° |
| H1 | C2 | C3 | H2 | 1.4° | 0.1° |
| H3 | C12 | N26 | H14 | 72.6° | 145.0° |
| H4 | C16 | C17 | H5 | 3.2° | 0.1° |
| H5 | C17 | C18 | H6 | 2.5° | 0.3° |
| H7 | C21 | C22 | H8 | 2.4° | 0.0° |
| H8 | C22 | C23 | H9 | 1.6° | 0.0° |
| H15 | C39 | H16 | H17 | 120.0° | 120.1° |
