4DF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O41 | S39 | doub | 1.42Å | 1.43Å | |
| C14 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| N17 | C16 | sing | 1.37Å | 1.36Å | Aromatic |
| N17 | N19 | sing | 1.40Å | 1.36Å | Aromatic |
| C12 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C22 | doub | 1.41Å | 1.41Å | Aromatic |
| N19 | C20 | doub | 1.30Å | 1.32Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C20 | sing | 1.41Å | 1.41Å | Aromatic |
| C22 | C09 | sing | 1.41Å | 1.41Å | Aromatic |
| N37 | S39 | sing | 1.67Å | 1.65Å | |
| N37 | C34 | sing | 1.46Å | 1.47Å | |
| S39 | O40 | doub | 1.42Å | 1.43Å | |
| S39 | C42 | sing | 1.77Å | 1.74Å | |
| C09 | N08 | sing | 1.39Å | 1.43Å | |
| C05 | N08 | sing | 1.47Å | 1.50Å | |
| C05 | C01 | sing | 1.53Å | 1.51Å | |
| N08 | C23 | sing | 1.39Å | 1.36Å | |
| C34 | C33 | sing | 1.50Å | 1.50Å | |
| C42 | C43 | doub | 1.37Å | 1.38Å | Aromatic |
| C42 | C33 | sing | 1.38Å | 1.37Å | Aromatic |
| C43 | C28 | sing | 1.39Å | 1.37Å | Aromatic |
| C33 | C31 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | N24 | doub | 1.33Å | 1.34Å | Aromatic |
| C23 | C48 | sing | 1.40Å | 1.39Å | Aromatic |
| N24 | C25 | sing | 1.33Å | 1.35Å | Aromatic |
| CL | C48 | sing | 1.74Å | 1.74Å | |
| C28 | N26 | sing | 1.40Å | 1.41Å | |
| C28 | C29 | doub | 1.39Å | 1.39Å | Aromatic |
| C48 | C46 | doub | 1.38Å | 1.38Å | Aromatic |
| C31 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | N26 | sing | 1.39Å | 1.34Å | |
| C25 | N45 | doub | 1.32Å | 1.34Å | Aromatic |
| C46 | N45 | sing | 1.33Å | 1.33Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| N17 | H9 | sing | 0.97Å | 1.00Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| N26 | H11 | sing | 0.97Å | 1.00Å | |
| C29 | H12 | sing | 1.08Å | 1.08Å | |
| C31 | H13 | sing | 1.08Å | 1.08Å | |
| C34 | H14 | sing | 1.09Å | 1.10Å | |
| C34 | H15 | sing | 1.09Å | 1.10Å | |
| N37 | H16 | sing | 0.97Å | 1.00Å | |
| C43 | H17 | sing | 1.08Å | 1.08Å | |
| C46 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O41 | S39 | N37 | 112.1° | 107.4° |
| O41 | S39 | O40 | 116.7° | 124.0° |
| O41 | S39 | C42 | 111.4° | 107.5° |
| C12 | C14 | C16 | 118.4° | 120.0° |
| C14 | C12 | C10 | 120.8° | 120.7° |
| C14 | C12 | H7 | 119.6° | 119.7° |
| C12 | C14 | H8 | 120.8° | 120.0° |
| C14 | C16 | N17 | 131.5° | 133.6° |
| C14 | C16 | C22 | 122.5° | 119.7° |
| C16 | C14 | H8 | 120.8° | 120.0° |
| C16 | N17 | N19 | 111.9° | 108.1° |
| N17 | C16 | C22 | 106.0° | 106.6° |
| C16 | N17 | H9 | 124.0° | 125.9° |
| N17 | N19 | C20 | 105.9° | 109.8° |
| N19 | N17 | H9 | 124.0° | 126.0° |
| C12 | C10 | C09 | 120.8° | 120.4° |
| C12 | C10 | H6 | 119.6° | 119.7° |
| C10 | C12 | H7 | 119.6° | 119.6° |
| C16 | C22 | C20 | 104.5° | 106.9° |
| C16 | C22 | C09 | 117.7° | 119.5° |
| N19 | C20 | C22 | 111.6° | 108.6° |
| N19 | C20 | H10 | 124.2° | 125.7° |
| C10 | C09 | C22 | 119.8° | 119.6° |
| C10 | C09 | N08 | 120.2° | 120.2° |
| C09 | C10 | H6 | 119.6° | 119.8° |
| C20 | C22 | C09 | 137.8° | 133.5° |
| C22 | C20 | H10 | 124.2° | 125.7° |
| C22 | C09 | N08 | 120.1° | 120.2° |
| S39 | N37 | C34 | 112.1° | 105.0° |
| N37 | S39 | O40 | 113.2° | 107.3° |
| N37 | S39 | C42 | 90.9° | 101.1° |
| S39 | N37 | H16 | 108.8° | 127.5° |
| N37 | C34 | C33 | 101.4° | 114.6° |
| N37 | C34 | H14 | 111.4° | 108.5° |
| N37 | C34 | H15 | 111.4° | 108.3° |
| C34 | N37 | H16 | 108.8° | 127.5° |
| O40 | S39 | C42 | 109.7° | 107.3° |
| S39 | C42 | C43 | 129.2° | 132.2° |
| S39 | C42 | C33 | 109.3° | 106.0° |
| C09 | N08 | C05 | 119.1° | 120.0° |
| C09 | N08 | C23 | 120.3° | 120.0° |
| N08 | C05 | C01 | 111.7° | 109.5° |
| C05 | N08 | C23 | 118.5° | 120.0° |
| N08 | C05 | H4 | 108.9° | 109.5° |
| N08 | C05 | H5 | 108.9° | 109.4° |
| C05 | C01 | H1 | 109.5° | 109.5° |
| C05 | C01 | H2 | 109.5° | 109.5° |
| C05 | C01 | H3 | 109.5° | 109.5° |
| C01 | C05 | H4 | 108.9° | 109.5° |
| C01 | C05 | H5 | 108.9° | 109.5° |
| N08 | C23 | N24 | 115.6° | 120.5° |
| N08 | C23 | C48 | 124.7° | 120.5° |
| C34 | C33 | C42 | 114.5° | 113.3° |
| C34 | C33 | C31 | 127.7° | 128.6° |
| C33 | C34 | H14 | 111.5° | 108.5° |
| C33 | C34 | H15 | 111.4° | 108.5° |
| C43 | C42 | C33 | 121.5° | 121.8° |
| C42 | C43 | C28 | 120.6° | 119.8° |
| C42 | C43 | H17 | 119.7° | 120.1° |
| C42 | C33 | C31 | 117.8° | 118.1° |
| C43 | C28 | N26 | 123.0° | 120.5° |
| C43 | C28 | C29 | 118.8° | 119.1° |
| C28 | C43 | H17 | 119.7° | 120.0° |
| C33 | C31 | C29 | 121.2° | 120.7° |
| C33 | C31 | H13 | 119.4° | 119.7° |
| N24 | C23 | C48 | 119.7° | 119.0° |
| C23 | N24 | C25 | 116.4° | 120.6° |
| C23 | C48 | CL | 122.3° | 120.8° |
| C23 | C48 | C46 | 120.0° | 118.5° |
| N24 | C25 | N26 | 119.6° | 119.2° |
| N24 | C25 | N45 | 127.1° | 121.6° |
| CL | C48 | C46 | 117.5° | 120.7° |
| N26 | C28 | C29 | 118.0° | 120.4° |
| C28 | N26 | C25 | 131.6° | 120.0° |
| C28 | N26 | H11 | 114.2° | 120.0° |
| C28 | C29 | C31 | 120.1° | 120.5° |
| C28 | C29 | H12 | 119.9° | 119.7° |
| C48 | C46 | N45 | 120.6° | 119.3° |
| C48 | C46 | H18 | 119.7° | 120.4° |
| C31 | C29 | H12 | 120.0° | 119.8° |
| C29 | C31 | H13 | 119.4° | 119.6° |
| N26 | C25 | N45 | 113.2° | 119.2° |
| C25 | N26 | H11 | 114.2° | 120.0° |
| C25 | N45 | C46 | 116.1° | 120.9° |
| N45 | C46 | H18 | 119.7° | 120.3° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H4 | C05 | H5 | 109.5° | 109.5° |
| H14 | C34 | H15 | 109.5° | 108.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O41 | S39 | N37 | O40 | 134.5° | 135.3° |
| O41 | S39 | N37 | C42 | 113.6° | 112.5° |
| O41 | S39 | N37 | C34 | 145.7° | 112.4° |
| O41 | S39 | O40 | C42 | 127.8° | 126.2° |
| O41 | S39 | C42 | C43 | 49.2° | 67.9° |
| O41 | S39 | C42 | C33 | 132.0° | 112.3° |
| O41 | S39 | N37 | H16 | 93.8° | 67.5° |
| C12 | C14 | C16 | H8 | 180.0° | 179.9° |
| C12 | C14 | C16 | N17 | 179.4° | 180.0° |
| C14 | C12 | C10 | H7 | 180.0° | 180.0° |
| C12 | C14 | C16 | C22 | 1.1° | 0.4° |
| C14 | C12 | C10 | C09 | 0.8° | 0.0° |
| C14 | C12 | C10 | H6 | 179.2° | 180.0° |
| C14 | C16 | N17 | C22 | 178.5° | 179.7° |
| C14 | C16 | N17 | N19 | 179.0° | 179.9° |
| C16 | C14 | C12 | C10 | 1.4° | 0.0° |
| C14 | C16 | C22 | C20 | 179.1° | 179.8° |
| C14 | C16 | C22 | C09 | 0.3° | 0.7° |
| C16 | C14 | C12 | H7 | 178.6° | 180.0° |
| C14 | C16 | N17 | H9 | 1.0° | 0.0° |
| C16 | N17 | N19 | H9 | 180.0° | 180.0° |
| C16 | N17 | N19 | C20 | 0.3° | 0.0° |
| N17 | C16 | C22 | C20 | 0.5° | 0.4° |
| N17 | C16 | C22 | C09 | 178.9° | 179.5° |
| N17 | C16 | C14 | H8 | 0.7° | 0.1° |
| N19 | N17 | C16 | C22 | 0.6° | 0.3° |
| N17 | N19 | C20 | C22 | 0.0° | 0.3° |
| N17 | N19 | C20 | H10 | 180.0° | 180.0° |
| C12 | C10 | C09 | H6 | 180.0° | 180.0° |
| C12 | C10 | C09 | C22 | 0.1° | 0.3° |
| C12 | C10 | C09 | N08 | 179.8° | 180.0° |
| C10 | C12 | C14 | H8 | 178.6° | 179.9° |
| C16 | C22 | C20 | N19 | 0.3° | 0.5° |
| C16 | C22 | C09 | C10 | 0.4° | 0.7° |
| C16 | C22 | C20 | C09 | 179.2° | 178.9° |
| C16 | C22 | C09 | N08 | 179.9° | 179.7° |
| C22 | C16 | C14 | H8 | 178.9° | 179.7° |
| C22 | C16 | N17 | H9 | 179.4° | 179.7° |
| C16 | C22 | C20 | H10 | 179.7° | 179.8° |
| N19 | C20 | C22 | H10 | 180.0° | 179.7° |
| N19 | C20 | C22 | C09 | 178.9° | 179.4° |
| C20 | N19 | N17 | H9 | 179.6° | 180.0° |
| C10 | C09 | C22 | C20 | 179.5° | 179.5° |
| C10 | C09 | C22 | N08 | 179.7° | 179.6° |
| C10 | C09 | N08 | C05 | 112.9° | 90.0° |
| C10 | C09 | N08 | C23 | 50.0° | 90.0° |
| C09 | C10 | C12 | H7 | 179.2° | 180.0° |
| C20 | C22 | C09 | N08 | 0.8° | 0.9° |
| C22 | C09 | N08 | C05 | 67.4° | 90.4° |
| C22 | C09 | N08 | C23 | 129.7° | 89.7° |
| C22 | C09 | C10 | H6 | 179.9° | 179.7° |
| C09 | C22 | C20 | H10 | 1.1° | 0.9° |
| S39 | N37 | C34 | H16 | 120.4° | 179.9° |
| N37 | S39 | O40 | C42 | 99.9° | 107.9° |
| S39 | N37 | C34 | C33 | 35.0° | 0.0° |
| N37 | S39 | C42 | C43 | 163.4° | 179.7° |
| N37 | S39 | C42 | C33 | 17.8° | 0.1° |
| S39 | N37 | C34 | H14 | 83.7° | 121.3° |
| S39 | N37 | C34 | H15 | 153.7° | 121.3° |
| C34 | N37 | S39 | O40 | 79.7° | 112.3° |
| C34 | N37 | S39 | C42 | 32.2° | 0.1° |
| N37 | C34 | C33 | H14 | 118.7° | 121.4° |
| N37 | C34 | C33 | H15 | 118.7° | 121.1° |
| N37 | C34 | C33 | C42 | 21.2° | 0.0° |
| N37 | C34 | C33 | C31 | 160.6° | 180.0° |
| N37 | C34 | H14 | H15 | 123.7° | 117.3° |
| O40 | S39 | C42 | C43 | 81.6° | 67.5° |
| O40 | S39 | C42 | C33 | 97.3° | 112.3° |
| O40 | S39 | N37 | H16 | 40.7° | 67.8° |
| S39 | C42 | C33 | C34 | 0.3° | 0.1° |
| S39 | C42 | C43 | C33 | 178.7° | 179.8° |
| S39 | C42 | C43 | C28 | 177.5° | 179.7° |
| S39 | C42 | C33 | C31 | 178.8° | 180.0° |
| C42 | S39 | N37 | H16 | 152.6° | 180.0° |
| S39 | C42 | C43 | H17 | 2.6° | 0.0° |
| C09 | N08 | C05 | C23 | 163.2° | 180.0° |
| C09 | N08 | C05 | C01 | 125.7° | 95.1° |
| C09 | N08 | C23 | N24 | 145.2° | 177.3° |
| C09 | N08 | C23 | C48 | 35.0° | 2.9° |
| C09 | N08 | C05 | H4 | 5.4° | 144.8° |
| C09 | N08 | C05 | H5 | 114.0° | 24.9° |
| N08 | C09 | C10 | H6 | 0.2° | 0.0° |
| N08 | C05 | C01 | H4 | 120.3° | 120.0° |
| N08 | C05 | C01 | H5 | 120.3° | 120.0° |
| C05 | N08 | C23 | N24 | 17.8° | 2.7° |
| C05 | N08 | C23 | C48 | 162.0° | 177.1° |
| N08 | C05 | C01 | H1 | 180.0° | 60.0° |
| N08 | C05 | C01 | H2 | 60.0° | 60.0° |
| N08 | C05 | C01 | H3 | 60.0° | 180.0° |
| N08 | C05 | H4 | H5 | 119.0° | 119.9° |
| C01 | C05 | N08 | C23 | 71.1° | 84.9° |
| C05 | C01 | H1 | H2 | 120.0° | 120.0° |
| C05 | C01 | H1 | H3 | 120.0° | 120.0° |
| C05 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C05 | H4 | H5 | 119.0° | 120.1° |
| N08 | C23 | N24 | C48 | 179.8° | 179.8° |
| N08 | C23 | N24 | C25 | 179.8° | 180.0° |
| N08 | C23 | C48 | CL | 3.9° | 0.0° |
| N08 | C23 | C48 | C46 | 179.6° | 179.8° |
| C23 | N08 | C05 | H4 | 168.6° | 35.2° |
| C23 | N08 | C05 | H5 | 49.2° | 155.1° |
| C34 | C33 | C42 | C43 | 178.6° | 179.8° |
| C34 | C33 | C42 | C31 | 178.5° | 180.0° |
| C34 | C33 | C31 | C29 | 178.5° | 180.0° |
| C34 | C33 | C31 | H13 | 1.5° | 0.1° |
| C33 | C34 | H14 | H15 | 123.8° | 117.6° |
| C33 | C34 | N37 | H16 | 155.4° | 180.0° |
| C42 | C43 | C28 | H17 | 180.0° | 179.7° |
| C43 | C42 | C33 | C31 | 0.1° | 0.2° |
| C42 | C43 | C28 | N26 | 177.2° | 179.7° |
| C42 | C43 | C28 | C29 | 2.5° | 0.6° |
| C33 | C42 | C43 | C28 | 1.3° | 0.5° |
| C42 | C33 | C31 | C29 | 0.3° | 0.0° |
| C42 | C33 | C31 | H13 | 179.7° | 179.9° |
| C42 | C33 | C34 | H14 | 97.5° | 121.4° |
| C42 | C33 | C34 | H15 | 139.8° | 121.1° |
| C33 | C42 | C43 | H17 | 178.7° | 179.7° |
| C43 | C28 | N26 | C29 | 174.8° | 179.6° |
| C43 | C28 | C29 | C31 | 2.6° | 0.4° |
| C43 | C28 | N26 | C25 | 14.8° | 36.8° |
| C43 | C28 | N26 | H11 | 165.2° | 143.1° |
| C43 | C28 | C29 | H12 | 177.4° | 179.7° |
| C33 | C31 | C29 | C28 | 1.6° | 0.1° |
| C33 | C31 | C29 | H13 | 180.0° | 179.9° |
| C33 | C31 | C29 | H12 | 178.4° | 180.0° |
| C31 | C33 | C34 | H14 | 80.8° | 58.6° |
| C31 | C33 | C34 | H15 | 41.9° | 58.9° |
| N24 | C23 | C48 | CL | 175.8° | 179.7° |
| N24 | C23 | C48 | C46 | 0.7° | 0.5° |
| C23 | N24 | C25 | N26 | 178.6° | 180.0° |
| C23 | N24 | C25 | N45 | 0.1° | 0.0° |
| C48 | C23 | N24 | C25 | 0.4° | 0.2° |
| C23 | C48 | CL | C46 | 176.5° | 179.8° |
| C23 | C48 | C46 | N45 | 0.4° | 0.5° |
| C23 | C48 | C46 | H18 | 179.7° | 179.9° |
| N24 | C25 | N26 | C28 | 16.7° | 174.4° |
| N24 | C25 | N26 | N45 | 178.9° | 180.0° |
| N24 | C25 | N45 | C46 | 0.4° | 0.0° |
| N24 | C25 | N26 | H11 | 163.3° | 5.5° |
| CL | C48 | C46 | N45 | 176.3° | 179.7° |
| CL | C48 | C46 | H18 | 3.7° | 0.1° |
| N26 | C28 | C29 | C31 | 177.6° | 179.9° |
| C28 | N26 | C25 | H11 | 180.0° | 179.9° |
| C28 | N26 | C25 | N45 | 162.2° | 5.6° |
| N26 | C28 | C29 | H12 | 2.3° | 0.1° |
| N26 | C28 | C43 | H17 | 2.8° | 0.0° |
| C28 | C29 | C31 | H12 | 180.0° | 179.9° |
| C29 | C28 | N26 | C25 | 170.4° | 143.5° |
| C29 | C28 | N26 | H11 | 9.6° | 36.5° |
| C28 | C29 | C31 | H13 | 178.4° | 180.0° |
| C29 | C28 | C43 | H17 | 177.5° | 179.6° |
| C48 | C46 | N45 | C25 | 0.1° | 0.3° |
| C48 | C46 | N45 | H18 | 180.0° | 179.7° |
| N26 | C25 | N45 | C46 | 178.4° | 180.0° |
| N45 | C25 | N26 | H11 | 17.8° | 174.5° |
| C25 | N45 | C46 | H18 | 179.8° | 179.9° |
| H1 | C01 | H2 | H3 | 120.0° | 119.9° |
| H1 | C01 | C05 | H4 | 59.7° | 60.0° |
| H1 | C01 | C05 | H5 | 59.7° | 180.0° |
| H2 | C01 | C05 | H4 | 179.7° | 180.0° |
| H2 | C01 | C05 | H5 | 60.3° | 59.9° |
| H3 | C01 | C05 | H4 | 60.3° | 60.0° |
| H3 | C01 | C05 | H5 | 179.7° | 60.0° |
| H6 | C10 | C12 | H7 | 0.8° | 0.0° |
| H7 | C12 | C14 | H8 | 1.4° | 0.1° |
| H12 | C29 | C31 | H13 | 1.6° | 0.1° |
| H14 | C34 | N37 | H16 | 36.7° | 58.6° |
| H15 | C34 | N37 | H16 | 85.9° | 58.8° |
