JSW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F26 | C25 | sing | 1.35Å | 1.35Å | |
| C24 | C25 | doub | 1.38Å | 1.37Å | Aromatic |
| C24 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| C25 | C27 | sing | 1.38Å | 1.37Å | Aromatic |
| F23 | C22 | sing | 1.35Å | 1.36Å | |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.51Å | |
| C19 | C18 | sing | 1.55Å | 1.53Å | |
| C19 | N15 | sing | 1.47Å | 1.48Å | |
| O14 | C13 | doub | 1.21Å | 1.22Å | |
| C18 | C17 | sing | 1.55Å | 1.53Å | |
| N15 | C13 | sing | 1.35Å | 1.34Å | |
| N15 | N16 | sing | 1.37Å | 1.42Å | |
| C13 | C10 | sing | 1.51Å | 1.52Å | |
| C09 | C10 | sing | 1.53Å | 1.53Å | |
| C09 | C08 | sing | 1.53Å | 1.52Å | |
| N16 | C17 | sing | 1.48Å | 1.46Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C08 | N07 | sing | 1.47Å | 1.46Å | |
| N04 | C05 | doub | 1.31Å | 1.34Å | Aromatic |
| N04 | N03 | sing | 1.29Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| N07 | C05 | sing | 1.38Å | 1.33Å | |
| N07 | C12 | sing | 1.47Å | 1.45Å | |
| C05 | O06 | sing | 1.35Å | 1.36Å | Aromatic |
| N03 | C02 | doub | 1.30Å | 1.33Å | Aromatic |
| C02 | O06 | sing | 1.35Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.49Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C27 | H20 | sing | 1.08Å | 1.08Å | |
| N16 | H21 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F26 | C25 | C24 | 118.1° | 120.0° |
| F26 | C25 | C27 | 118.1° | 120.0° |
| C25 | C24 | C22 | 115.7° | 119.9° |
| C24 | C25 | C27 | 123.7° | 120.0° |
| C25 | C24 | H5 | 122.2° | 120.1° |
| C24 | C22 | F23 | 117.8° | 120.0° |
| C24 | C22 | C21 | 123.7° | 120.0° |
| C22 | C24 | H5 | 122.2° | 120.0° |
| C25 | C27 | C20 | 119.4° | 120.0° |
| C25 | C27 | H20 | 120.3° | 120.0° |
| F23 | C22 | C21 | 118.5° | 120.0° |
| C22 | C21 | C20 | 119.0° | 120.0° |
| C22 | C21 | H4 | 120.5° | 120.0° |
| C27 | C20 | C21 | 118.5° | 120.0° |
| C27 | C20 | C19 | 119.5° | 120.0° |
| C20 | C27 | H20 | 120.3° | 120.0° |
| C21 | C20 | C19 | 121.9° | 120.0° |
| C20 | C21 | H4 | 120.5° | 120.0° |
| C20 | C19 | C18 | 113.1° | 110.3° |
| C20 | C19 | N15 | 112.8° | 110.3° |
| C20 | C19 | H19 | 108.7° | 110.2° |
| C18 | C19 | N15 | 104.3° | 105.4° |
| C19 | C18 | C17 | 105.2° | 101.2° |
| C19 | C18 | H17 | 110.5° | 111.1° |
| C19 | C18 | H18 | 110.5° | 111.1° |
| C18 | C19 | H19 | 108.5° | 110.3° |
| C19 | N15 | C13 | 126.4° | 125.1° |
| C19 | N15 | N16 | 109.1° | 109.9° |
| N15 | C19 | H19 | 109.2° | 110.3° |
| O14 | C13 | N15 | 121.2° | 120.0° |
| O14 | C13 | C10 | 121.5° | 120.0° |
| C18 | C17 | N16 | 104.6° | 101.8° |
| C18 | C17 | H2 | 110.7° | 110.9° |
| C18 | C17 | H3 | 110.6° | 111.0° |
| C17 | C18 | H17 | 110.5° | 111.1° |
| C17 | C18 | H18 | 110.5° | 111.1° |
| C13 | N15 | N16 | 124.5° | 125.1° |
| N15 | C13 | C10 | 117.3° | 120.0° |
| N15 | N16 | C17 | 105.4° | 107.1° |
| N15 | N16 | H21 | 110.5° | 111.0° |
| C13 | C10 | C09 | 110.8° | 109.6° |
| C13 | C10 | C11 | 110.8° | 109.5° |
| C13 | C10 | H1 | 108.5° | 109.5° |
| C10 | C09 | C08 | 109.7° | 109.3° |
| C09 | C10 | C11 | 110.0° | 109.2° |
| C09 | C10 | H1 | 108.4° | 109.5° |
| C10 | C09 | H11 | 109.4° | 109.5° |
| C10 | C09 | H12 | 109.4° | 109.5° |
| C09 | C08 | N07 | 110.2° | 109.5° |
| C09 | C08 | H9 | 109.3° | 109.5° |
| C09 | C08 | H10 | 109.3° | 109.5° |
| C08 | C09 | H11 | 109.4° | 109.5° |
| C08 | C09 | H12 | 109.4° | 109.5° |
| N16 | C17 | H2 | 110.6° | 111.0° |
| N16 | C17 | H3 | 110.7° | 111.0° |
| C17 | N16 | H21 | 110.4° | 111.0° |
| C10 | C11 | C12 | 110.8° | 109.3° |
| C11 | C10 | H1 | 108.3° | 109.5° |
| C10 | C11 | H13 | 109.1° | 109.5° |
| C10 | C11 | H14 | 109.1° | 109.5° |
| C08 | N07 | C05 | 123.3° | 111.0° |
| C08 | N07 | C12 | 112.9° | 111.2° |
| N07 | C08 | H9 | 109.3° | 109.4° |
| N07 | C08 | H10 | 109.3° | 109.5° |
| C05 | N04 | N03 | 107.2° | 109.3° |
| N04 | C05 | N07 | 130.5° | 126.4° |
| N04 | C05 | O06 | 112.4° | 107.3° |
| N04 | N03 | C02 | 105.8° | 109.5° |
| C11 | C12 | N07 | 110.8° | 109.6° |
| C12 | C11 | H13 | 109.1° | 109.5° |
| C12 | C11 | H14 | 109.1° | 109.6° |
| C11 | C12 | H15 | 109.1° | 109.5° |
| C11 | C12 | H16 | 109.2° | 109.5° |
| C05 | N07 | C12 | 123.7° | 111.0° |
| N07 | C05 | O06 | 117.2° | 126.3° |
| N07 | C12 | H15 | 109.2° | 109.4° |
| N07 | C12 | H16 | 109.1° | 109.4° |
| C05 | O06 | C02 | 101.7° | 106.3° |
| N03 | C02 | O06 | 113.0° | 107.6° |
| N03 | C02 | C01 | 120.7° | 126.2° |
| O06 | C02 | C01 | 126.4° | 126.3° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C02 | C01 | H7 | 109.5° | 109.5° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| H2 | C17 | H3 | 109.5° | 110.9° |
| H6 | C01 | H7 | 109.4° | 109.5° |
| H6 | C01 | H8 | 109.4° | 109.4° |
| H7 | C01 | H8 | 109.5° | 109.4° |
| H9 | C08 | H10 | 109.5° | 109.4° |
| H11 | C09 | H12 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.4° |
| H17 | C18 | H18 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F26 | C25 | C24 | C27 | 179.6° | 179.7° |
| F26 | C25 | C24 | C22 | 179.2° | 180.0° |
| F26 | C25 | C27 | C20 | 178.6° | 179.7° |
| F26 | C25 | C24 | H5 | 0.8° | 0.3° |
| F26 | C25 | C27 | H20 | 1.4° | 0.3° |
| C25 | C24 | C22 | H5 | 180.0° | 179.7° |
| C25 | C24 | C22 | F23 | 177.5° | 180.0° |
| C25 | C24 | C22 | C21 | 0.8° | 0.0° |
| C24 | C25 | C27 | C20 | 0.9° | 0.5° |
| C24 | C25 | C27 | H20 | 179.1° | 180.0° |
| C22 | C24 | C25 | C27 | 0.4° | 0.3° |
| C24 | C22 | F23 | C21 | 178.4° | 180.0° |
| C24 | C22 | C21 | C20 | 1.7° | 0.1° |
| C24 | C22 | C21 | H4 | 178.3° | 180.0° |
| C25 | C27 | C20 | H20 | 180.0° | 179.5° |
| C25 | C27 | C20 | C21 | 1.7° | 0.5° |
| C25 | C27 | C20 | C19 | 178.8° | 179.7° |
| C27 | C25 | C24 | H5 | 179.6° | 180.0° |
| F23 | C22 | C21 | C20 | 176.6° | 180.0° |
| F23 | C22 | C21 | H4 | 3.4° | 0.1° |
| F23 | C22 | C24 | H5 | 2.5° | 0.3° |
| C22 | C21 | C20 | C27 | 2.1° | 0.2° |
| C22 | C21 | C20 | H4 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 178.5° | 180.0° |
| C21 | C22 | C24 | H5 | 179.2° | 179.7° |
| C27 | C20 | C21 | C19 | 179.4° | 179.8° |
| C27 | C20 | C19 | C18 | 125.2° | 78.8° |
| C27 | C20 | C19 | N15 | 116.7° | 37.2° |
| C27 | C20 | C21 | H4 | 177.9° | 179.7° |
| C27 | C20 | C19 | H19 | 4.6° | 159.2° |
| C21 | C20 | C19 | C18 | 55.4° | 101.4° |
| C21 | C20 | C19 | N15 | 62.7° | 142.6° |
| C21 | C20 | C19 | H19 | 176.1° | 20.5° |
| C21 | C20 | C27 | H20 | 178.2° | 179.9° |
| C20 | C19 | C18 | N15 | 122.9° | 119.0° |
| C20 | C19 | C18 | H19 | 120.8° | 122.0° |
| C20 | C19 | N15 | H19 | 121.0° | 122.0° |
| C20 | C19 | C18 | C17 | 125.8° | 138.9° |
| C20 | C19 | N15 | C13 | 76.3° | 64.1° |
| C20 | C19 | N15 | N16 | 105.2° | 115.9° |
| C19 | C20 | C21 | H4 | 1.5° | 0.1° |
| C20 | C19 | C18 | H17 | 6.5° | 103.1° |
| C20 | C19 | C18 | H18 | 114.8° | 20.9° |
| C19 | C20 | C27 | H20 | 1.2° | 0.3° |
| C18 | C19 | N15 | H19 | 115.9° | 119.0° |
| C19 | C18 | C17 | H17 | 119.3° | 117.9° |
| C19 | C18 | C17 | H18 | 119.3° | 118.0° |
| C18 | C19 | N15 | C13 | 160.6° | 176.9° |
| C18 | C19 | N15 | N16 | 17.9° | 3.1° |
| C19 | C18 | C17 | N16 | 21.9° | 34.2° |
| C19 | C18 | C17 | H2 | 141.1° | 152.3° |
| C19 | C18 | C17 | H3 | 97.3° | 84.0° |
| C19 | C18 | H17 | H18 | 122.0° | 124.1° |
| C19 | N15 | C13 | O14 | 0.8° | 0.0° |
| N15 | C19 | C18 | C17 | 3.0° | 19.9° |
| C19 | N15 | C13 | N16 | 178.3° | 179.9° |
| C19 | N15 | C13 | C10 | 177.4° | 180.0° |
| C19 | N15 | N16 | C17 | 32.7° | 26.5° |
| N15 | C19 | C18 | H17 | 116.4° | 137.9° |
| N15 | C19 | C18 | H18 | 122.3° | 98.1° |
| C19 | N15 | N16 | H21 | 152.0° | 147.9° |
| O14 | C13 | N15 | C10 | 178.2° | 179.9° |
| O14 | C13 | N15 | N16 | 179.1° | 180.0° |
| O14 | C13 | C10 | C09 | 54.2° | 119.7° |
| O14 | C13 | C10 | C11 | 68.2° | 0.0° |
| O14 | C13 | C10 | H1 | 173.0° | 120.2° |
| C18 | C17 | N16 | N15 | 33.3° | 38.4° |
| C18 | C17 | N16 | H2 | 119.2° | 118.1° |
| C18 | C17 | N16 | H3 | 119.2° | 118.2° |
| C18 | C17 | H2 | H3 | 122.2° | 123.7° |
| C17 | C18 | H17 | H18 | 122.0° | 124.1° |
| C17 | C18 | C19 | H19 | 113.4° | 99.2° |
| C18 | C17 | N16 | H21 | 152.6° | 159.7° |
| N15 | C13 | C10 | C09 | 127.6° | 60.3° |
| C13 | N15 | N16 | C17 | 145.9° | 153.4° |
| N15 | C13 | C10 | C11 | 110.0° | 180.0° |
| N15 | C13 | C10 | H1 | 8.8° | 59.9° |
| C13 | N15 | C19 | H19 | 44.7° | 57.9° |
| C13 | N15 | N16 | H21 | 26.5° | 32.1° |
| N16 | N15 | C13 | C10 | 0.9° | 0.1° |
| N15 | N16 | C17 | H21 | 119.4° | 121.3° |
| N15 | N16 | C17 | H2 | 152.5° | 156.5° |
| N15 | N16 | C17 | H3 | 85.9° | 79.7° |
| N16 | N15 | C19 | H19 | 133.8° | 122.1° |
| C13 | C10 | C09 | C11 | 122.9° | 119.9° |
| C13 | C10 | C09 | H1 | 119.0° | 120.1° |
| C13 | C10 | C09 | C08 | 178.1° | 62.3° |
| C13 | C10 | C11 | H1 | 118.9° | 120.1° |
| C13 | C10 | C11 | C12 | 176.3° | 62.4° |
| C13 | C10 | C09 | H11 | 58.1° | 57.7° |
| C13 | C10 | C09 | H12 | 61.9° | 177.8° |
| C13 | C10 | C11 | H13 | 63.5° | 177.7° |
| C13 | C10 | C11 | H14 | 56.1° | 57.7° |
| C10 | C09 | C08 | H11 | 120.0° | 120.0° |
| C10 | C09 | C08 | H12 | 120.0° | 119.9° |
| C09 | C10 | C11 | H1 | 118.2° | 119.9° |
| C10 | C09 | C08 | N07 | 58.2° | 59.1° |
| C09 | C10 | C11 | C12 | 53.5° | 57.6° |
| C10 | C09 | C08 | H9 | 178.3° | 60.9° |
| C10 | C09 | C08 | H10 | 61.9° | 179.2° |
| C10 | C09 | H11 | H12 | 119.9° | 120.1° |
| C09 | C10 | C11 | H13 | 173.7° | 62.3° |
| C09 | C10 | C11 | H14 | 66.8° | 177.6° |
| C08 | C09 | C10 | C11 | 55.2° | 57.6° |
| C09 | C08 | N07 | H9 | 120.1° | 120.0° |
| C09 | C08 | N07 | H10 | 120.1° | 120.0° |
| C09 | C08 | N07 | C05 | 115.0° | 174.2° |
| C09 | C08 | N07 | C12 | 60.6° | 61.7° |
| C08 | C09 | C10 | H1 | 63.0° | 177.6° |
| C09 | C08 | H9 | H10 | 119.7° | 120.0° |
| C08 | C09 | H11 | H12 | 119.9° | 120.1° |
| N16 | C17 | H2 | H3 | 122.3° | 123.8° |
| N16 | C17 | C18 | H17 | 97.4° | 152.1° |
| N16 | C17 | C18 | H18 | 141.2° | 83.8° |
| C10 | C11 | C12 | H13 | 120.2° | 119.9° |
| C10 | C11 | C12 | H14 | 120.2° | 120.0° |
| C10 | C11 | C12 | N07 | 54.4° | 59.2° |
| C11 | C10 | C09 | H11 | 64.8° | 177.6° |
| C11 | C10 | C09 | H12 | 175.2° | 62.3° |
| C10 | C11 | H13 | H14 | 119.4° | 120.1° |
| C10 | C11 | C12 | H15 | 65.8° | 179.2° |
| C10 | C11 | C12 | H16 | 174.6° | 60.9° |
| C08 | N07 | C05 | N04 | 10.2° | 0.0° |
| C08 | N07 | C12 | C11 | 58.5° | 61.7° |
| C08 | N07 | C05 | C12 | 175.2° | 124.2° |
| C08 | N07 | C05 | O06 | 171.7° | 180.0° |
| N07 | C08 | H9 | H10 | 119.6° | 119.9° |
| N07 | C08 | C09 | H11 | 61.9° | 179.1° |
| N07 | C08 | C09 | H12 | 178.2° | 60.7° |
| C08 | N07 | C12 | H15 | 61.7° | 178.2° |
| C08 | N07 | C12 | H16 | 178.7° | 58.3° |
| N04 | C05 | N07 | O06 | 178.1° | 179.9° |
| N04 | C05 | N07 | C12 | 164.9° | 124.2° |
| C05 | N04 | N03 | C02 | 0.7° | 0.0° |
| N04 | C05 | O06 | C02 | 0.6° | 0.1° |
| N03 | N04 | C05 | N07 | 178.2° | 180.0° |
| N03 | N04 | C05 | O06 | 0.0° | 0.1° |
| N04 | N03 | C02 | O06 | 1.1° | 0.0° |
| N04 | N03 | C02 | C01 | 179.6° | 179.7° |
| C11 | C12 | N07 | C05 | 117.1° | 174.2° |
| C11 | C12 | N07 | H15 | 120.2° | 120.0° |
| C11 | C12 | N07 | H16 | 120.2° | 120.1° |
| C12 | C11 | C10 | H1 | 64.8° | 177.6° |
| C12 | C11 | H13 | H14 | 119.4° | 120.2° |
| C11 | C12 | H15 | H16 | 119.4° | 120.0° |
| N07 | C05 | O06 | C02 | 177.9° | 180.0° |
| C05 | N07 | C08 | H9 | 5.1° | 65.8° |
| C05 | N07 | C08 | H10 | 124.9° | 54.1° |
| C05 | N07 | C12 | H15 | 122.7° | 54.1° |
| C05 | N07 | C12 | H16 | 3.1° | 65.8° |
| C12 | N07 | C05 | O06 | 13.2° | 55.8° |
| C12 | N07 | C08 | H9 | 179.2° | 58.3° |
| C12 | N07 | C08 | H10 | 59.5° | 178.3° |
| N07 | C12 | C11 | H13 | 174.6° | 60.7° |
| N07 | C12 | C11 | H14 | 65.8° | 179.1° |
| N07 | C12 | H15 | H16 | 119.4° | 119.9° |
| C05 | O06 | C02 | N03 | 1.1° | 0.1° |
| C05 | O06 | C02 | C01 | 179.7° | 179.7° |
| N03 | C02 | O06 | C01 | 179.2° | 179.7° |
| N03 | C02 | C01 | H6 | 0.0° | 89.7° |
| N03 | C02 | C01 | H7 | 120.0° | 30.4° |
| N03 | C02 | C01 | H8 | 120.0° | 150.3° |
| O06 | C02 | C01 | H6 | 179.2° | 89.9° |
| O06 | C02 | C01 | H7 | 59.2° | 150.0° |
| O06 | C02 | C01 | H8 | 60.8° | 30.1° |
| C02 | C01 | H6 | H7 | 120.0° | 120.1° |
| C02 | C01 | H6 | H8 | 120.0° | 120.0° |
| C02 | C01 | H7 | H8 | 120.0° | 120.0° |
| H1 | C10 | C09 | H11 | 177.0° | 62.5° |
| H1 | C10 | C09 | H12 | 57.1° | 57.6° |
| H1 | C10 | C11 | H13 | 55.4° | 57.6° |
| H1 | C10 | C11 | H14 | 175.0° | 62.4° |
| H2 | C17 | C18 | H17 | 21.8° | 89.7° |
| H2 | C17 | C18 | H18 | 99.6° | 34.3° |
| H2 | C17 | N16 | H21 | 88.2° | 82.2° |
| H3 | C17 | C18 | H17 | 143.4° | 33.9° |
| H3 | C17 | C18 | H18 | 22.0° | 158.0° |
| H3 | C17 | N16 | H21 | 33.4° | 41.6° |
| H6 | C01 | H7 | H8 | 119.9° | 119.9° |
| H9 | C08 | C09 | H11 | 58.3° | 59.1° |
| H9 | C08 | C09 | H12 | 61.7° | 179.2° |
| H10 | C08 | C09 | H11 | 178.0° | 60.8° |
| H10 | C08 | C09 | H12 | 58.1° | 59.3° |
| H13 | C11 | C12 | H15 | 54.4° | 59.3° |
| H13 | C11 | C12 | H16 | 65.2° | 179.3° |
| H14 | C11 | C12 | H15 | 174.0° | 60.8° |
| H14 | C11 | C12 | H16 | 54.4° | 59.1° |
| H17 | C18 | C19 | H19 | 127.3° | 18.8° |
| H18 | C18 | C19 | H19 | 5.9° | 142.8° |
