JR4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| F23 | C22 | sing | 1.35Å | 1.37Å | |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.51Å | 1.54Å | |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | N17 | sing | 1.47Å | 1.45Å | |
| C06 | N05 | sing | 1.46Å | 1.45Å | |
| N17 | S14 | sing | 1.66Å | 1.71Å | |
| N05 | C03 | sing | 1.35Å | 1.44Å | |
| N05 | C07 | sing | 1.39Å | 1.48Å | |
| O04 | C03 | doub | 1.22Å | 1.19Å | |
| O16 | S14 | doub | 1.42Å | 1.48Å | |
| C03 | N02 | sing | 1.35Å | 1.44Å | |
| C08 | C07 | doub | 1.39Å | 1.41Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.41Å | Aromatic |
| C07 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| S14 | C09 | sing | 1.76Å | 1.82Å | |
| S14 | O15 | doub | 1.42Å | 1.48Å | |
| C09 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
| N02 | C13 | sing | 1.39Å | 1.47Å | |
| N02 | C01 | sing | 1.47Å | 1.45Å | |
| C13 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.54Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | 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 | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| N17 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | C22 | 120.0° | 120.0° |
| C21 | C20 | C19 | 119.8° | 120.0° |
| C21 | C20 | H14 | 120.1° | 120.0° |
| C20 | C21 | H15 | 120.0° | 120.0° |
| C21 | C22 | F23 | 120.1° | 120.1° |
| C21 | C22 | C24 | 120.3° | 120.0° |
| C22 | C21 | H15 | 120.0° | 120.0° |
| F23 | C22 | C24 | 119.6° | 120.0° |
| C20 | C19 | C25 | 120.0° | 120.1° |
| C20 | C19 | C18 | 120.3° | 120.0° |
| C19 | C20 | H14 | 120.1° | 120.0° |
| C22 | C24 | C25 | 119.8° | 120.0° |
| C22 | C24 | H16 | 120.1° | 120.0° |
| C25 | C19 | C18 | 119.7° | 119.9° |
| C19 | C25 | C24 | 120.1° | 120.0° |
| C19 | C25 | H17 | 120.0° | 120.0° |
| C19 | C18 | N17 | 111.4° | 109.5° |
| C19 | C18 | H12 | 109.0° | 109.5° |
| C19 | C18 | H13 | 109.0° | 109.5° |
| C25 | C24 | H16 | 120.1° | 120.0° |
| C24 | C25 | H17 | 119.9° | 120.0° |
| C18 | N17 | S14 | 116.6° | 120.1° |
| N17 | C18 | H12 | 109.0° | 109.4° |
| N17 | C18 | H13 | 109.0° | 109.5° |
| C18 | N17 | H18 | 107.7° | 120.0° |
| C06 | N05 | C03 | 128.6° | 125.8° |
| C06 | N05 | C07 | 123.9° | 125.8° |
| N05 | C06 | H4 | 109.5° | 109.5° |
| N05 | C06 | H5 | 109.5° | 109.5° |
| N05 | C06 | H6 | 109.5° | 109.5° |
| N17 | S14 | O16 | 109.2° | 106.4° |
| N17 | S14 | C09 | 107.6° | 107.2° |
| N17 | S14 | O15 | 114.1° | 106.4° |
| S14 | N17 | H18 | 107.7° | 120.0° |
| C03 | N05 | C07 | 107.5° | 108.4° |
| N05 | C03 | O04 | 127.0° | 125.2° |
| N05 | C03 | N02 | 107.7° | 109.7° |
| N05 | C07 | C08 | 131.4° | 133.4° |
| N05 | C07 | C13 | 108.9° | 106.8° |
| O04 | C03 | N02 | 125.3° | 125.1° |
| O16 | S14 | C09 | 111.0° | 106.4° |
| O16 | S14 | O15 | 103.4° | 123.2° |
| C03 | N02 | C13 | 108.4° | 108.4° |
| C03 | N02 | C01 | 126.8° | 125.8° |
| C07 | C08 | C09 | 119.9° | 119.9° |
| C08 | C07 | C13 | 119.7° | 119.8° |
| C07 | C08 | H7 | 120.1° | 120.0° |
| C08 | C09 | S14 | 118.1° | 119.9° |
| C08 | C09 | C10 | 120.8° | 120.3° |
| C09 | C08 | H7 | 120.0° | 120.1° |
| C07 | C13 | N02 | 107.5° | 106.8° |
| C07 | C13 | C12 | 120.2° | 119.9° |
| C09 | S14 | O15 | 111.6° | 106.4° |
| S14 | C09 | C10 | 121.1° | 119.9° |
| C09 | C10 | C12 | 119.0° | 120.3° |
| C09 | C10 | C11 | 120.6° | 119.8° |
| C13 | N02 | C01 | 124.9° | 125.8° |
| N02 | C13 | C12 | 132.3° | 133.3° |
| N02 | C01 | H1 | 109.5° | 109.5° |
| N02 | C01 | H2 | 109.5° | 109.4° |
| N02 | C01 | H3 | 109.5° | 109.4° |
| C13 | C12 | C10 | 120.5° | 119.8° |
| C13 | C12 | H11 | 119.8° | 120.1° |
| C12 | C10 | C11 | 120.5° | 119.9° |
| C10 | C12 | H11 | 119.8° | 120.1° |
| C10 | C11 | H8 | 109.5° | 109.4° |
| C10 | C11 | H9 | 109.5° | 109.4° |
| C10 | C11 | H10 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H4 | C06 | H5 | 109.5° | 109.5° |
| H4 | C06 | H6 | 109.5° | 109.5° |
| H5 | C06 | H6 | 109.5° | 109.4° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H8 | C11 | H10 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H12 | C18 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | C22 | H15 | 180.0° | 180.0° |
| C20 | C21 | C22 | F23 | 179.5° | 180.0° |
| C21 | C20 | C19 | H14 | 180.0° | 179.9° |
| C20 | C21 | C22 | C24 | 0.1° | 0.0° |
| C21 | C20 | C19 | C25 | 0.7° | 0.1° |
| C21 | C20 | C19 | C18 | 179.0° | 179.8° |
| C21 | C22 | F23 | C24 | 179.6° | 180.0° |
| C22 | C21 | C20 | C19 | 0.5° | 0.0° |
| C21 | C22 | C24 | C25 | 0.1° | 0.0° |
| C22 | C21 | C20 | H14 | 179.5° | 179.9° |
| C21 | C22 | C24 | H16 | 179.9° | 180.0° |
| F23 | C22 | C24 | C25 | 179.7° | 180.0° |
| F23 | C22 | C21 | H15 | 0.5° | 0.0° |
| F23 | C22 | C24 | H16 | 0.3° | 0.0° |
| C20 | C19 | C25 | C18 | 179.7° | 179.7° |
| C20 | C19 | C25 | C24 | 0.5° | 0.0° |
| C20 | C19 | C18 | N17 | 128.6° | 89.7° |
| C20 | C19 | C18 | H12 | 111.1° | 30.3° |
| C20 | C19 | C18 | H13 | 8.4° | 150.3° |
| C19 | C20 | C21 | H15 | 179.5° | 179.9° |
| C20 | C19 | C25 | H17 | 179.5° | 179.7° |
| C22 | C24 | C25 | C19 | 0.1° | 0.0° |
| C22 | C24 | C25 | H16 | 180.0° | 179.9° |
| C24 | C22 | C21 | H15 | 179.9° | 180.0° |
| C22 | C24 | C25 | H17 | 179.9° | 179.8° |
| C19 | C25 | C24 | H17 | 180.0° | 179.7° |
| C25 | C19 | C18 | N17 | 51.6° | 90.0° |
| C25 | C19 | C18 | H12 | 68.6° | 150.0° |
| C25 | C19 | C18 | H13 | 171.9° | 30.0° |
| C25 | C19 | C20 | H14 | 179.3° | 179.9° |
| C19 | C25 | C24 | H16 | 179.9° | 180.0° |
| C18 | C19 | C25 | C24 | 179.2° | 179.7° |
| C19 | C18 | N17 | H12 | 120.3° | 120.0° |
| C19 | C18 | N17 | H13 | 120.3° | 120.0° |
| C19 | C18 | N17 | S14 | 87.7° | 163.7° |
| C19 | C18 | H12 | H13 | 119.1° | 120.0° |
| C18 | C19 | C20 | H14 | 0.9° | 0.4° |
| C18 | C19 | C25 | H17 | 0.8° | 0.0° |
| C19 | C18 | N17 | H18 | 33.3° | 16.4° |
| C18 | N17 | S14 | H18 | 121.0° | 179.9° |
| C18 | N17 | S14 | O16 | 29.0° | 178.9° |
| C18 | N17 | S14 | C09 | 91.5° | 65.4° |
| C18 | N17 | S14 | O15 | 144.1° | 48.1° |
| N17 | C18 | H12 | H13 | 119.1° | 120.0° |
| C06 | N05 | C03 | C07 | 179.9° | 179.9° |
| C06 | N05 | C03 | O04 | 0.1° | 0.3° |
| C06 | N05 | C03 | N02 | 179.4° | 179.9° |
| C06 | N05 | C07 | C08 | 0.0° | 0.1° |
| C06 | N05 | C07 | C13 | 179.4° | 180.0° |
| N05 | C06 | H4 | H5 | 120.0° | 120.0° |
| N05 | C06 | H4 | H6 | 120.0° | 120.0° |
| N05 | C06 | H5 | H6 | 120.0° | 119.9° |
| N17 | S14 | O16 | C09 | 118.4° | 114.1° |
| N17 | S14 | O16 | O15 | 121.8° | 122.9° |
| N17 | S14 | C09 | C08 | 106.8° | 115.8° |
| N17 | S14 | C09 | O15 | 125.9° | 113.5° |
| N17 | S14 | C09 | C10 | 71.8° | 64.2° |
| S14 | N17 | C18 | H12 | 152.0° | 43.7° |
| S14 | N17 | C18 | H13 | 32.6° | 76.3° |
| N05 | C03 | O04 | N02 | 179.3° | 179.8° |
| C03 | N05 | C07 | C08 | 179.9° | 180.0° |
| C03 | N05 | C07 | C13 | 0.4° | 0.1° |
| N05 | C03 | N02 | C13 | 0.3° | 0.1° |
| N05 | C03 | N02 | C01 | 179.9° | 180.0° |
| C03 | N05 | C06 | H4 | 180.0° | 0.0° |
| C03 | N05 | C06 | H5 | 60.0° | 120.0° |
| C03 | N05 | C06 | H6 | 60.0° | 120.1° |
| C07 | N05 | C03 | O04 | 179.8° | 179.8° |
| C07 | N05 | C03 | N02 | 0.4° | 0.0° |
| N05 | C07 | C08 | C13 | 179.4° | 179.9° |
| N05 | C07 | C08 | C09 | 179.2° | 179.9° |
| N05 | C07 | C13 | N02 | 0.3° | 0.1° |
| N05 | C07 | C13 | C12 | 179.8° | 180.0° |
| C07 | N05 | C06 | H4 | 0.2° | 179.9° |
| C07 | N05 | C06 | H5 | 119.8° | 59.9° |
| C07 | N05 | C06 | H6 | 120.2° | 60.0° |
| N05 | C07 | C08 | H7 | 0.8° | 0.0° |
| O04 | C03 | N02 | C13 | 179.6° | 179.8° |
| O04 | C03 | N02 | C01 | 0.5° | 0.2° |
| O16 | S14 | C09 | C08 | 12.6° | 130.7° |
| O16 | S14 | C09 | O15 | 114.7° | 133.0° |
| O16 | S14 | C09 | C10 | 168.8° | 49.3° |
| O16 | S14 | N17 | H18 | 92.0° | 1.0° |
| C03 | N02 | C13 | C07 | 0.0° | 0.1° |
| C03 | N02 | C13 | C01 | 179.8° | 179.9° |
| C03 | N02 | C13 | C12 | 179.5° | 180.0° |
| C03 | N02 | C01 | H1 | 180.0° | 0.0° |
| C03 | N02 | C01 | H2 | 60.0° | 120.0° |
| C03 | N02 | C01 | H3 | 60.0° | 120.0° |
| C07 | C08 | C09 | H7 | 180.0° | 180.0° |
| C07 | C08 | C09 | S14 | 179.6° | 180.0° |
| C07 | C08 | C09 | C10 | 1.0° | 0.0° |
| C08 | C07 | C13 | N02 | 179.8° | 180.0° |
| C08 | C07 | C13 | C12 | 0.6° | 0.1° |
| C09 | C08 | C07 | C13 | 0.3° | 0.1° |
| C08 | C09 | S14 | C10 | 178.6° | 180.0° |
| C08 | C09 | S14 | O15 | 127.3° | 2.3° |
| C08 | C09 | C10 | C12 | 0.8° | 0.0° |
| C08 | C09 | C10 | C11 | 179.2° | 180.0° |
| C07 | C13 | N02 | C12 | 179.5° | 179.9° |
| C07 | C13 | N02 | C01 | 179.8° | 180.0° |
| C07 | C13 | C12 | C10 | 0.8° | 0.1° |
| C13 | C07 | C08 | H7 | 179.7° | 179.9° |
| C07 | C13 | C12 | H11 | 179.2° | 179.9° |
| S14 | C09 | C10 | C12 | 179.4° | 180.0° |
| S14 | C09 | C10 | C11 | 0.6° | 0.0° |
| S14 | C09 | C08 | H7 | 0.4° | 0.0° |
| C09 | S14 | N17 | H18 | 147.5° | 114.6° |
| O15 | S14 | C09 | C10 | 54.1° | 177.7° |
| O15 | S14 | N17 | H18 | 23.1° | 131.9° |
| C09 | C10 | C12 | C13 | 0.1° | 0.1° |
| C09 | C10 | C12 | C11 | 180.0° | 180.0° |
| C10 | C09 | C08 | H7 | 179.0° | 180.0° |
| C09 | C10 | C11 | H8 | 90.0° | 84.3° |
| C09 | C10 | C11 | H9 | 150.0° | 155.7° |
| C09 | C10 | C11 | H10 | 30.0° | 35.7° |
| C09 | C10 | C12 | H11 | 179.9° | 180.0° |
| N02 | C13 | C12 | C10 | 179.8° | 180.0° |
| C13 | N02 | C01 | H1 | 0.2° | 179.9° |
| C13 | N02 | C01 | H2 | 119.8° | 59.9° |
| C13 | N02 | C01 | H3 | 120.2° | 60.0° |
| N02 | C13 | C12 | H11 | 0.3° | 0.1° |
| C01 | N02 | C13 | C12 | 0.4° | 0.1° |
| N02 | C01 | H1 | H2 | 120.0° | 120.0° |
| N02 | C01 | H1 | H3 | 120.0° | 120.0° |
| N02 | C01 | H2 | H3 | 120.0° | 119.9° |
| C13 | C12 | C10 | H11 | 180.0° | 179.9° |
| C13 | C12 | C10 | C11 | 179.9° | 179.9° |
| C12 | C10 | C11 | H8 | 90.0° | 95.7° |
| C12 | C10 | C11 | H9 | 30.0° | 24.3° |
| C12 | C10 | C11 | H10 | 150.0° | 144.3° |
| C10 | C11 | H8 | H9 | 120.0° | 120.0° |
| C10 | C11 | H8 | H10 | 120.0° | 120.0° |
| C10 | C11 | H9 | H10 | 120.0° | 120.0° |
| C11 | C10 | C12 | H11 | 0.1° | 0.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C06 | H5 | H6 | 120.0° | 120.0° |
| H8 | C11 | H9 | H10 | 120.0° | 120.0° |
| H12 | C18 | N17 | H18 | 87.0° | 136.4° |
| H13 | C18 | N17 | H18 | 153.6° | 103.6° |
| H14 | C20 | C21 | H15 | 0.5° | 0.1° |
| H16 | C24 | C25 | H17 | 0.1° | 0.3° |
