JYS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | doub | 1.38Å | 1.52Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.52Å | Aromatic |
| C01 | C06 | doub | 1.39Å | 1.48Å | Aromatic |
| C01 | C02 | sing | 1.38Å | 1.50Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.51Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.53Å | Aromatic |
| C21 | C16 | doub | 1.40Å | 1.53Å | Aromatic |
| F22 | C02 | sing | 1.35Å | 1.36Å | |
| C02 | C03 | doub | 1.39Å | 1.57Å | Aromatic |
| BR | C05 | sing | 1.89Å | 1.94Å | |
| C05 | C04 | doub | 1.39Å | 1.59Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.53Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.53Å | Aromatic |
| C16 | C15 | sing | 1.48Å | 1.55Å | |
| C03 | C04 | sing | 1.40Å | 1.40Å | Aromatic |
| C03 | N23 | sing | 1.38Å | 1.37Å | Aromatic |
| C04 | C08 | sing | 1.48Å | 1.39Å | Aromatic |
| C13 | N25 | sing | 1.47Å | 1.45Å | |
| C13 | C14 | sing | 1.54Å | 1.52Å | |
| C15 | N25 | sing | 1.35Å | 1.47Å | |
| C15 | O28 | doub | 1.22Å | 1.19Å | |
| N25 | C12 | sing | 1.47Å | 1.46Å | |
| O27 | C10 | doub | 1.21Å | 1.19Å | |
| N23 | C07 | sing | 1.34Å | 1.37Å | Aromatic |
| C14 | N24 | sing | 1.47Å | 1.44Å | |
| C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.46Å | 1.54Å | |
| C10 | N24 | sing | 1.35Å | 1.46Å | |
| C10 | C09 | sing | 1.49Å | 1.53Å | |
| N24 | C11 | sing | 1.47Å | 1.46Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C09 | O26 | doub | 1.22Å | 1.19Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C06 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H16 | sing | 1.08Å | 1.08Å | |
| N23 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C20 | C21 | 119.4° | 120.2° |
| C20 | C19 | C18 | 120.2° | 120.3° |
| C20 | C19 | H14 | 119.9° | 119.9° |
| C19 | C20 | H15 | 120.3° | 119.9° |
| C20 | C21 | C16 | 120.8° | 119.8° |
| C21 | C20 | H15 | 120.3° | 119.9° |
| C20 | C21 | H16 | 119.6° | 120.1° |
| C06 | C01 | C02 | 118.4° | 120.6° |
| C01 | C06 | C05 | 120.6° | 120.3° |
| C06 | C01 | H1 | 120.8° | 119.6° |
| C01 | C06 | H2 | 119.7° | 119.9° |
| C01 | C02 | F22 | 119.9° | 120.1° |
| C01 | C02 | C03 | 120.7° | 119.9° |
| C02 | C01 | H1 | 120.8° | 119.7° |
| C06 | C05 | BR | 116.2° | 120.2° |
| C06 | C05 | C04 | 120.8° | 119.7° |
| C05 | C06 | H2 | 119.7° | 119.8° |
| C19 | C18 | C17 | 120.3° | 120.2° |
| C19 | C18 | H13 | 119.8° | 119.9° |
| C18 | C19 | H14 | 119.9° | 119.8° |
| C21 | C16 | C17 | 119.7° | 119.7° |
| C21 | C16 | C15 | 119.6° | 120.1° |
| C16 | C21 | H16 | 119.6° | 120.0° |
| F22 | C02 | C03 | 119.4° | 120.0° |
| C02 | C03 | C04 | 121.8° | 119.3° |
| C02 | C03 | N23 | 129.7° | 133.0° |
| BR | C05 | C04 | 123.0° | 120.1° |
| C05 | C04 | C03 | 117.7° | 120.2° |
| C05 | C04 | C08 | 135.4° | 133.9° |
| C18 | C17 | C16 | 119.7° | 119.8° |
| C18 | C17 | H12 | 120.2° | 120.1° |
| C17 | C18 | H13 | 119.8° | 119.9° |
| C17 | C16 | C15 | 120.7° | 120.2° |
| C16 | C17 | H12 | 120.2° | 120.1° |
| C16 | C15 | N25 | 119.0° | 120.0° |
| C16 | C15 | O28 | 120.6° | 120.0° |
| C04 | C03 | N23 | 108.5° | 107.7° |
| C03 | C04 | C08 | 106.9° | 105.9° |
| C03 | N23 | C07 | 108.3° | 110.8° |
| C03 | N23 | H17 | 125.8° | 124.6° |
| C04 | C08 | C07 | 107.9° | 106.1° |
| C04 | C08 | C09 | 130.4° | 127.0° |
| N25 | C13 | C14 | 111.0° | 108.7° |
| C13 | N25 | C15 | 122.9° | 120.6° |
| C13 | N25 | C12 | 112.5° | 118.8° |
| N25 | C13 | H8 | 109.1° | 109.6° |
| N25 | C13 | H9 | 109.1° | 109.6° |
| C13 | C14 | N24 | 108.2° | 108.5° |
| C14 | C13 | H8 | 109.1° | 109.6° |
| C14 | C13 | H9 | 109.1° | 109.6° |
| C13 | C14 | H10 | 109.8° | 109.6° |
| C13 | C14 | H11 | 109.8° | 109.6° |
| N25 | C15 | O28 | 120.4° | 120.0° |
| C15 | N25 | C12 | 124.7° | 120.6° |
| N25 | C12 | C11 | 118.1° | 108.6° |
| N25 | C12 | H6 | 107.3° | 109.6° |
| N25 | C12 | H7 | 107.3° | 109.7° |
| O27 | C10 | N24 | 118.2° | 120.0° |
| O27 | C10 | C09 | 118.7° | 120.0° |
| N23 | C07 | C08 | 108.4° | 109.5° |
| N23 | C07 | H3 | 125.8° | 125.2° |
| C07 | N23 | H17 | 125.9° | 124.7° |
| C14 | N24 | C10 | 121.0° | 120.6° |
| C14 | N24 | C11 | 110.1° | 118.8° |
| N24 | C14 | H10 | 109.8° | 109.8° |
| N24 | C14 | H11 | 109.8° | 109.5° |
| C07 | C08 | C09 | 121.7° | 126.9° |
| C08 | C07 | H3 | 125.8° | 125.2° |
| C08 | C09 | C10 | 120.6° | 120.0° |
| C08 | C09 | O26 | 119.8° | 120.0° |
| N24 | C10 | C09 | 123.1° | 120.0° |
| C10 | N24 | C11 | 128.9° | 120.6° |
| C10 | C09 | O26 | 119.6° | 120.0° |
| N24 | C11 | C12 | 116.2° | 108.8° |
| N24 | C11 | H4 | 107.8° | 109.6° |
| N24 | C11 | H5 | 107.7° | 109.5° |
| C12 | C11 | H4 | 107.7° | 109.7° |
| C12 | C11 | H5 | 107.8° | 109.6° |
| C11 | C12 | H6 | 107.3° | 109.7° |
| C11 | C12 | H7 | 107.3° | 109.6° |
| H4 | C11 | H5 | 109.5° | 109.7° |
| H6 | C12 | H7 | 109.5° | 109.6° |
| H8 | C13 | H9 | 109.5° | 109.8° |
| H10 | C14 | H11 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C20 | C21 | H15 | 180.0° | 179.8° |
| C20 | C19 | C18 | H14 | 180.0° | 180.0° |
| C19 | C20 | C21 | C16 | 0.0° | 0.6° |
| C20 | C19 | C18 | C17 | 0.1° | 0.0° |
| C20 | C19 | C18 | H13 | 179.9° | 180.0° |
| C19 | C20 | C21 | H16 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.1° | 0.3° |
| C20 | C21 | C16 | H16 | 180.0° | 179.4° |
| C20 | C21 | C16 | C17 | 0.0° | 0.6° |
| C20 | C21 | C16 | C15 | 179.8° | 179.7° |
| C21 | C20 | C19 | H14 | 179.9° | 179.7° |
| C06 | C01 | C02 | H1 | 180.0° | 179.7° |
| C01 | C06 | C05 | H2 | 180.0° | 180.0° |
| C06 | C01 | C02 | F22 | 179.8° | 180.0° |
| C06 | C01 | C02 | C03 | 0.0° | 0.1° |
| C01 | C06 | C05 | BR | 179.9° | 180.0° |
| C01 | C06 | C05 | C04 | 0.2° | 0.0° |
| C02 | C01 | C06 | C05 | 0.2° | 0.0° |
| C01 | C02 | F22 | C03 | 179.9° | 179.9° |
| C01 | C02 | C03 | C04 | 0.1° | 0.1° |
| C01 | C02 | C03 | N23 | 179.9° | 180.0° |
| C02 | C01 | C06 | H2 | 179.8° | 180.0° |
| C06 | C05 | BR | C04 | 179.7° | 180.0° |
| C06 | C05 | C04 | C03 | 0.0° | 0.0° |
| C06 | C05 | C04 | C08 | 180.0° | 180.0° |
| C05 | C06 | C01 | H1 | 179.8° | 179.8° |
| C19 | C18 | C17 | H13 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.1° | 0.0° |
| C19 | C18 | C17 | H12 | 179.9° | 180.0° |
| C18 | C19 | C20 | H15 | 179.9° | 180.0° |
| C21 | C16 | C17 | C18 | 0.0° | 0.3° |
| C21 | C16 | C17 | C15 | 179.8° | 179.7° |
| C21 | C16 | C15 | N25 | 66.7° | 33.8° |
| C21 | C16 | C15 | O28 | 113.2° | 146.3° |
| C21 | C16 | C17 | H12 | 180.0° | 179.7° |
| C16 | C21 | C20 | H15 | 179.9° | 179.7° |
| F22 | C02 | C03 | C04 | 180.0° | 180.0° |
| F22 | C02 | C03 | N23 | 0.1° | 0.0° |
| F22 | C02 | C01 | H1 | 0.1° | 0.3° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C02 | C03 | C04 | N23 | 179.9° | 179.9° |
| C02 | C03 | C04 | C08 | 179.8° | 180.0° |
| C02 | C03 | N23 | C07 | 179.8° | 179.9° |
| C03 | C02 | C01 | H1 | 180.0° | 179.7° |
| C02 | C03 | N23 | H17 | 0.2° | 0.0° |
| BR | C05 | C04 | C03 | 179.7° | 180.0° |
| BR | C05 | C04 | C08 | 0.3° | 0.0° |
| BR | C05 | C06 | H2 | 0.1° | 0.0° |
| C05 | C04 | C03 | C08 | 180.0° | 180.0° |
| C05 | C04 | C03 | N23 | 179.9° | 180.0° |
| C05 | C04 | C08 | C07 | 180.0° | 180.0° |
| C05 | C04 | C08 | C09 | 0.2° | 0.0° |
| C04 | C05 | C06 | H2 | 179.8° | 180.0° |
| C18 | C17 | C16 | H12 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 179.8° | 180.0° |
| C17 | C18 | C19 | H14 | 179.9° | 180.0° |
| C17 | C16 | C15 | N25 | 113.2° | 146.5° |
| C17 | C16 | C15 | O28 | 67.0° | 33.4° |
| C16 | C17 | C18 | H13 | 179.9° | 180.0° |
| C17 | C16 | C21 | H16 | 180.0° | 180.0° |
| C16 | C15 | N25 | C13 | 0.1° | 174.4° |
| C16 | C15 | N25 | O28 | 179.8° | 179.9° |
| C16 | C15 | N25 | C12 | 179.5° | 5.6° |
| C15 | C16 | C17 | H12 | 0.2° | 0.0° |
| C15 | C16 | C21 | H16 | 0.2° | 0.3° |
| C04 | C03 | N23 | C07 | 0.1° | 0.0° |
| C03 | C04 | C08 | C07 | 0.1° | 0.0° |
| C03 | C04 | C08 | C09 | 179.9° | 180.0° |
| C04 | C03 | N23 | H17 | 179.9° | 180.0° |
| N23 | C03 | C04 | C08 | 0.1° | 0.0° |
| C03 | N23 | C07 | H17 | 180.0° | 179.9° |
| C03 | N23 | C07 | C08 | 0.0° | 0.0° |
| C03 | N23 | C07 | H3 | 180.0° | 179.9° |
| C04 | C08 | C07 | N23 | 0.0° | 0.1° |
| C04 | C08 | C07 | C09 | 179.8° | 180.0° |
| C04 | C08 | C09 | C10 | 46.5° | 174.1° |
| C04 | C08 | C09 | O26 | 135.1° | 6.0° |
| C04 | C08 | C07 | H3 | 180.0° | 179.9° |
| N25 | C13 | C14 | H8 | 120.2° | 119.8° |
| N25 | C13 | C14 | H9 | 120.2° | 119.7° |
| C13 | N25 | C15 | C12 | 179.4° | 180.0° |
| C13 | N25 | C15 | O28 | 179.7° | 5.7° |
| N25 | C13 | C14 | N24 | 69.0° | 49.3° |
| C13 | N25 | C12 | C11 | 29.8° | 55.2° |
| C13 | N25 | C12 | H6 | 151.0° | 64.6° |
| C13 | N25 | C12 | H7 | 91.4° | 175.0° |
| N25 | C13 | H8 | H9 | 119.3° | 120.4° |
| N25 | C13 | C14 | H10 | 171.2° | 169.2° |
| N25 | C13 | C14 | H11 | 50.8° | 70.3° |
| C14 | C13 | N25 | C15 | 130.1° | 124.8° |
| C14 | C13 | N25 | C12 | 50.5° | 55.1° |
| C13 | C14 | N24 | H10 | 119.8° | 119.8° |
| C13 | C14 | N24 | H11 | 119.8° | 119.6° |
| C13 | C14 | N24 | C10 | 117.6° | 124.9° |
| C13 | C14 | N24 | C11 | 62.4° | 55.0° |
| C14 | C13 | H8 | H9 | 119.3° | 120.3° |
| C13 | C14 | H10 | H11 | 120.6° | 120.4° |
| C15 | N25 | C12 | C11 | 150.7° | 124.7° |
| C15 | N25 | C12 | H6 | 29.5° | 115.5° |
| C15 | N25 | C12 | H7 | 88.0° | 4.9° |
| C15 | N25 | C13 | H8 | 109.7° | 5.1° |
| C15 | N25 | C13 | H9 | 9.9° | 115.5° |
| O28 | C15 | N25 | C12 | 0.3° | 174.3° |
| N25 | C12 | C11 | N24 | 25.8° | 49.5° |
| N25 | C12 | C11 | H6 | 121.2° | 119.7° |
| N25 | C12 | C11 | H7 | 121.2° | 119.9° |
| N25 | C12 | C11 | H4 | 146.8° | 70.3° |
| N25 | C12 | C11 | H5 | 95.2° | 169.3° |
| N25 | C12 | H6 | H7 | 116.1° | 120.5° |
| C12 | N25 | C13 | H8 | 69.8° | 174.9° |
| C12 | N25 | C13 | H9 | 170.7° | 64.6° |
| O27 | C10 | N24 | C14 | 0.1° | 172.9° |
| O27 | C10 | C09 | C08 | 29.1° | 8.3° |
| O27 | C10 | N24 | C09 | 179.4° | 180.0° |
| O27 | C10 | N24 | C11 | 179.9° | 7.0° |
| O27 | C10 | C09 | O26 | 149.4° | 171.6° |
| N23 | C07 | C08 | H3 | 180.0° | 179.9° |
| N23 | C07 | C08 | C09 | 179.8° | 180.0° |
| C14 | N24 | C10 | C11 | 180.0° | 179.9° |
| C14 | N24 | C10 | C09 | 179.5° | 7.1° |
| C14 | N24 | C11 | C12 | 42.1° | 55.3° |
| C14 | N24 | C11 | H4 | 163.1° | 64.6° |
| C14 | N24 | C11 | H5 | 78.9° | 175.1° |
| N24 | C14 | C13 | H8 | 51.2° | 169.1° |
| N24 | C14 | C13 | H9 | 170.7° | 70.5° |
| N24 | C14 | H10 | H11 | 120.6° | 120.5° |
| C07 | C08 | C09 | C10 | 133.3° | 5.8° |
| C07 | C08 | C09 | O26 | 45.1° | 174.1° |
| C08 | C07 | N23 | H17 | 179.9° | 180.0° |
| C08 | C09 | C10 | N24 | 150.3° | 171.7° |
| C08 | C09 | C10 | O26 | 178.5° | 179.9° |
| C09 | C08 | C07 | H3 | 0.1° | 0.1° |
| C10 | N24 | C11 | C12 | 137.9° | 124.6° |
| N24 | C10 | C09 | O26 | 31.2° | 8.4° |
| C10 | N24 | C11 | H4 | 17.0° | 115.5° |
| C10 | N24 | C11 | H5 | 101.1° | 4.9° |
| C10 | N24 | C14 | H10 | 2.2° | 5.1° |
| C10 | N24 | C14 | H11 | 122.6° | 115.5° |
| C09 | C10 | N24 | C11 | 0.5° | 173.0° |
| N24 | C11 | C12 | H4 | 121.0° | 119.8° |
| N24 | C11 | C12 | H5 | 121.0° | 119.8° |
| N24 | C11 | H4 | H5 | 116.9° | 120.3° |
| N24 | C11 | C12 | H6 | 147.0° | 70.2° |
| N24 | C11 | C12 | H7 | 95.5° | 169.4° |
| C11 | N24 | C14 | H10 | 177.8° | 174.8° |
| C11 | N24 | C14 | H11 | 57.4° | 64.6° |
| C12 | C11 | H4 | H5 | 116.9° | 120.4° |
| C11 | C12 | H6 | H7 | 116.1° | 120.4° |
| H1 | C01 | C06 | H2 | 0.2° | 0.3° |
| H3 | C07 | N23 | H17 | 0.0° | 0.1° |
| H4 | C11 | C12 | H6 | 92.0° | 170.0° |
| H4 | C11 | C12 | H7 | 25.5° | 49.6° |
| H5 | C11 | C12 | H6 | 26.0° | 49.6° |
| H5 | C11 | C12 | H7 | 143.6° | 70.8° |
| H8 | C13 | C14 | H10 | 68.6° | 71.1° |
| H8 | C13 | C14 | H11 | 171.0° | 49.5° |
| H9 | C13 | C14 | H10 | 50.9° | 49.4° |
| H9 | C13 | C14 | H11 | 69.5° | 169.9° |
| H12 | C17 | C18 | H13 | 0.1° | 0.0° |
| H13 | C18 | C19 | H14 | 0.1° | 0.1° |
| H14 | C19 | C20 | H15 | 0.1° | 0.1° |
| H15 | C20 | C21 | H16 | 0.0° | 0.2° |
