J4D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | N23 | doub | 1.22Å | 1.18Å | |
| F19 | C16 | sing | 1.35Å | 1.38Å | |
| O07 | C03 | sing | 1.36Å | 1.40Å | |
| N23 | O25 | sing | 1.22Å | 1.41Å | |
| N23 | C02 | sing | 1.48Å | 1.47Å | |
| F18 | C17 | sing | 1.35Å | 1.37Å | |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| F20 | C15 | sing | 1.35Å | 1.38Å | |
| C15 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | N10 | sing | 1.40Å | 1.47Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| N10 | C09 | sing | 1.35Å | 1.46Å | |
| O11 | C09 | doub | 1.22Å | 1.19Å | |
| C09 | N08 | sing | 1.35Å | 1.46Å | |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | F21 | sing | 1.35Å | 1.37Å | |
| N08 | C04 | sing | 1.40Å | 1.45Å | |
| C13 | F22 | sing | 1.35Å | 1.37Å | |
| C04 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C01 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | S26 | sing | 1.76Å | 1.81Å | |
| N29 | S26 | sing | 1.66Å | 1.70Å | |
| S26 | O27 | doub | 1.42Å | 1.46Å | |
| S26 | O28 | doub | 1.42Å | 1.46Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| O07 | H3 | sing | 0.97Å | 0.95Å | |
| N08 | H4 | sing | 0.97Å | 1.00Å | |
| N10 | H5 | sing | 0.97Å | 1.00Å | |
| N29 | O1 | doub | 1.22Å | 17.11Å | |
| N29 | O2 | sing | 1.22Å | 17.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | N23 | O25 | 119.3° | 120.0° |
| O24 | N23 | C02 | 121.2° | 120.0° |
| F19 | C16 | C17 | 119.3° | 120.0° |
| F19 | C16 | C15 | 121.1° | 120.0° |
| O07 | C03 | C02 | 118.7° | 120.1° |
| O07 | C03 | C04 | 120.6° | 120.1° |
| C03 | O07 | H3 | 109.5° | 114.0° |
| O25 | N23 | C02 | 119.5° | 120.0° |
| N23 | C02 | C03 | 123.4° | 120.0° |
| N23 | C02 | C01 | 118.2° | 120.0° |
| F18 | C17 | C16 | 117.8° | 120.1° |
| F18 | C17 | C12 | 120.8° | 120.0° |
| C17 | C16 | C15 | 119.7° | 120.1° |
| C16 | C17 | C12 | 121.4° | 120.0° |
| C16 | C15 | F20 | 119.9° | 120.0° |
| C16 | C15 | C14 | 119.3° | 120.1° |
| C17 | C12 | N10 | 119.6° | 120.1° |
| C17 | C12 | C13 | 118.8° | 119.9° |
| F20 | C15 | C14 | 120.8° | 119.9° |
| C15 | C14 | C13 | 120.5° | 120.0° |
| C15 | C14 | F21 | 120.3° | 120.0° |
| C02 | C03 | C04 | 120.7° | 119.9° |
| C03 | C02 | C01 | 118.4° | 120.0° |
| C03 | C04 | N08 | 118.7° | 120.1° |
| C03 | C04 | C05 | 120.3° | 119.8° |
| C02 | C01 | C06 | 121.2° | 120.2° |
| C02 | C01 | H1 | 119.4° | 119.9° |
| N10 | C12 | C13 | 121.6° | 120.0° |
| C12 | N10 | C09 | 120.7° | 120.0° |
| C12 | N10 | H5 | 119.6° | 120.0° |
| C12 | C13 | C14 | 120.3° | 120.0° |
| C12 | C13 | F22 | 120.3° | 120.0° |
| N10 | C09 | O11 | 118.9° | 120.0° |
| N10 | C09 | N08 | 124.4° | 120.0° |
| C09 | N10 | H5 | 119.6° | 120.0° |
| O11 | C09 | N08 | 116.8° | 120.0° |
| C09 | N08 | C04 | 112.4° | 120.0° |
| C09 | N08 | H4 | 123.8° | 120.0° |
| C13 | C14 | F21 | 119.1° | 120.0° |
| C14 | C13 | F22 | 119.4° | 120.0° |
| N08 | C04 | C05 | 121.0° | 120.0° |
| C04 | N08 | H4 | 123.8° | 120.0° |
| C04 | C05 | C06 | 118.5° | 120.0° |
| C04 | C05 | H2 | 120.7° | 120.0° |
| C01 | C06 | C05 | 120.9° | 120.2° |
| C01 | C06 | S26 | 116.2° | 119.9° |
| C06 | C01 | H1 | 119.4° | 119.9° |
| C05 | C06 | S26 | 122.8° | 119.9° |
| C06 | C05 | H2 | 120.8° | 120.0° |
| C06 | S26 | N29 | 109.1° | 107.2° |
| C06 | S26 | O27 | 110.0° | 106.4° |
| C06 | S26 | O28 | 113.5° | 106.4° |
| N29 | S26 | O27 | 109.3° | 106.5° |
| N29 | S26 | O28 | 111.1° | 106.4° |
| S26 | N29 | O1 | 99.2° | 120.0° |
| S26 | N29 | O2 | 99.2° | 120.0° |
| O27 | S26 | O28 | 103.6° | 123.1° |
| O1 | N29 | O2 | 0.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | N23 | O25 | C02 | 178.1° | 179.9° |
| O24 | N23 | C02 | C03 | 31.8° | 0.1° |
| O24 | N23 | C02 | C01 | 147.9° | 180.0° |
| F19 | C16 | C17 | F18 | 0.3° | 0.0° |
| F19 | C16 | C17 | C15 | 179.8° | 179.7° |
| F19 | C16 | C17 | C12 | 179.3° | 179.9° |
| F19 | C16 | C15 | F20 | 0.1° | 0.0° |
| F19 | C16 | C15 | C14 | 180.0° | 180.0° |
| O07 | C03 | C02 | N23 | 0.8° | 0.1° |
| O07 | C03 | C02 | C04 | 180.0° | 179.9° |
| O07 | C03 | C02 | C01 | 179.5° | 180.0° |
| O07 | C03 | C04 | N08 | 1.0° | 0.0° |
| O07 | C03 | C04 | C05 | 179.8° | 179.9° |
| O25 | N23 | C02 | C03 | 150.1° | 180.0° |
| O25 | N23 | C02 | C01 | 30.1° | 0.1° |
| N23 | C02 | C03 | C01 | 179.7° | 179.9° |
| N23 | C02 | C03 | C04 | 179.2° | 180.0° |
| N23 | C02 | C01 | C06 | 179.1° | 180.0° |
| N23 | C02 | C01 | H1 | 0.9° | 0.2° |
| F18 | C17 | C16 | C12 | 179.0° | 179.9° |
| F18 | C17 | C16 | C15 | 179.9° | 179.7° |
| F18 | C17 | C12 | N10 | 1.3° | 0.1° |
| F18 | C17 | C12 | C13 | 179.9° | 180.0° |
| C17 | C16 | C15 | F20 | 179.9° | 179.7° |
| C17 | C16 | C15 | C14 | 0.2° | 0.3° |
| C16 | C17 | C12 | N10 | 179.8° | 180.0° |
| C16 | C17 | C12 | C13 | 1.2° | 0.1° |
| C15 | C16 | C17 | C12 | 0.9° | 0.2° |
| C16 | C15 | F20 | C14 | 179.9° | 180.0° |
| C16 | C15 | C14 | C13 | 0.1° | 0.1° |
| C16 | C15 | C14 | F21 | 180.0° | 180.0° |
| C17 | C12 | N10 | C13 | 178.6° | 179.9° |
| C17 | C12 | N10 | C09 | 43.5° | 34.1° |
| C17 | C12 | C13 | C14 | 0.8° | 0.4° |
| C17 | C12 | C13 | F22 | 179.5° | 179.9° |
| C17 | C12 | N10 | H5 | 136.5° | 145.8° |
| F20 | C15 | C14 | C13 | 179.8° | 180.0° |
| F20 | C15 | C14 | F21 | 0.1° | 0.0° |
| C15 | C14 | C13 | C12 | 0.2° | 0.3° |
| C15 | C14 | C13 | F21 | 179.9° | 180.0° |
| C15 | C14 | C13 | F22 | 179.9° | 180.0° |
| C02 | C03 | C04 | N08 | 179.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.2° | 0.0° |
| C03 | C02 | C01 | C06 | 0.7° | 0.1° |
| C03 | C02 | C01 | H1 | 179.3° | 179.7° |
| C02 | C03 | O07 | H3 | 12.0° | 90.0° |
| C04 | C03 | C02 | C01 | 0.5° | 0.0° |
| C03 | C04 | N08 | C09 | 71.2° | 155.6° |
| C03 | C04 | N08 | C05 | 178.7° | 180.0° |
| C03 | C04 | C05 | C06 | 0.0° | 0.0° |
| C03 | C04 | C05 | H2 | 179.9° | 180.0° |
| C04 | C03 | O07 | H3 | 168.0° | 90.1° |
| C03 | C04 | N08 | H4 | 108.8° | 24.4° |
| C02 | C01 | C06 | H1 | 180.0° | 179.8° |
| C02 | C01 | C06 | C05 | 0.5° | 0.0° |
| C02 | C01 | C06 | S26 | 178.9° | 179.8° |
| C12 | N10 | C09 | H5 | 180.0° | 179.9° |
| C12 | N10 | C09 | O11 | 1.1° | 3.5° |
| C12 | N10 | C09 | N08 | 178.8° | 176.5° |
| N10 | C12 | C13 | C14 | 179.4° | 179.8° |
| N10 | C12 | C13 | F22 | 0.9° | 0.1° |
| C13 | C12 | N10 | C09 | 137.9° | 145.7° |
| C12 | C13 | C14 | F22 | 179.7° | 179.7° |
| C12 | C13 | C14 | F21 | 179.7° | 179.7° |
| C13 | C12 | N10 | H5 | 42.1° | 34.3° |
| N10 | C09 | O11 | N08 | 179.9° | 180.0° |
| N10 | C09 | N08 | C04 | 179.4° | 174.6° |
| N10 | C09 | N08 | H4 | 0.6° | 5.5° |
| O11 | C09 | N08 | C04 | 0.5° | 5.5° |
| O11 | C09 | N08 | H4 | 179.5° | 174.5° |
| O11 | C09 | N10 | H5 | 178.9° | 176.6° |
| C09 | N08 | C04 | H4 | 180.0° | 179.9° |
| C09 | N08 | C04 | C05 | 107.5° | 24.4° |
| N08 | C09 | N10 | H5 | 1.2° | 3.4° |
| F21 | C14 | C13 | F22 | 0.0° | 0.0° |
| N08 | C04 | C05 | C06 | 178.8° | 180.0° |
| N08 | C04 | C05 | H2 | 1.2° | 0.0° |
| C04 | C05 | C06 | C01 | 0.2° | 0.0° |
| C04 | C05 | C06 | H2 | 180.0° | 180.0° |
| C04 | C05 | C06 | S26 | 179.2° | 179.7° |
| C05 | C04 | N08 | H4 | 72.5° | 155.6° |
| C01 | C06 | C05 | S26 | 179.4° | 179.7° |
| C01 | C06 | S26 | N29 | 8.1° | 90.0° |
| C01 | C06 | S26 | O27 | 111.8° | 156.4° |
| C01 | C06 | S26 | O28 | 132.6° | 23.5° |
| C01 | C06 | C05 | H2 | 179.8° | 180.0° |
| C05 | C06 | S26 | N29 | 172.5° | 90.3° |
| C05 | C06 | S26 | O27 | 67.6° | 23.3° |
| C05 | C06 | S26 | O28 | 47.9° | 156.2° |
| C05 | C06 | C01 | H1 | 179.5° | 179.7° |
| C06 | S26 | N29 | O27 | 120.3° | 113.6° |
| C06 | S26 | N29 | O28 | 126.0° | 113.5° |
| C06 | S26 | O27 | O28 | 121.7° | 122.9° |
| S26 | C06 | C01 | H1 | 1.1° | 0.0° |
| S26 | C06 | C05 | H2 | 0.8° | 0.2° |
| C06 | S26 | N29 | O1 | 2.6° | 150.0° |
| C06 | S26 | N29 | O2 | 2.6° | 30.0° |
| N29 | S26 | O27 | O28 | 118.5° | 123.0° |
| S26 | N29 | O1 | O2 | 90.0° | 179.9° |
| O27 | S26 | N29 | O1 | 122.9° | 36.4° |
| O27 | S26 | N29 | O2 | 122.9° | 143.5° |
| O28 | S26 | N29 | O1 | 123.4° | 96.5° |
| O28 | S26 | N29 | O2 | 123.4° | 83.5° |
