J8Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F23 | C22 | sing | 1.40Å | 1.33Å | |
| F25 | C22 | sing | 1.40Å | 1.33Å | |
| C22 | F24 | sing | 1.40Å | 1.41Å | |
| C22 | C04 | sing | 1.51Å | 1.50Å | |
| C05 | C04 | doub | 1.36Å | 1.39Å | |
| C05 | C06 | sing | 1.40Å | 1.41Å | |
| C04 | N03 | sing | 1.35Å | 1.27Å | |
| C06 | C07 | doub | 1.39Å | 1.39Å | |
| N03 | C02 | sing | 1.35Å | 1.43Å | |
| C07 | C02 | sing | 1.42Å | 1.49Å | |
| C07 | C08 | sing | 1.47Å | 1.50Å | |
| C02 | O01 | doub | 1.22Å | 1.22Å | |
| O09 | C08 | doub | 1.22Å | 1.24Å | |
| C08 | N10 | sing | 1.35Å | 1.43Å | |
| N10 | C11 | sing | 1.40Å | 1.47Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.43Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C17 | sing | 1.48Å | 1.51Å | |
| C17 | N21 | doub | 1.32Å | 1.41Å | Aromatic |
| C17 | N18 | sing | 1.36Å | 1.40Å | Aromatic |
| N21 | N20 | sing | 1.28Å | 1.33Å | Aromatic |
| N18 | N19 | sing | 1.41Å | 1.33Å | Aromatic |
| N20 | N19 | doub | 1.29Å | 1.35Å | Aromatic |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| N10 | H8 | sing | 0.97Å | 1.00Å | |
| N18 | H9 | sing | 0.97Å | 1.00Å | |
| N03 | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F23 | C22 | F25 | 105.4° | 109.5° |
| F23 | C22 | F24 | 100.1° | 109.5° |
| F23 | C22 | C04 | 117.6° | 109.4° |
| F25 | C22 | F24 | 100.1° | 109.4° |
| F25 | C22 | C04 | 116.7° | 109.4° |
| F24 | C22 | C04 | 114.4° | 109.5° |
| C22 | C04 | C05 | 121.1° | 119.3° |
| C22 | C04 | N03 | 117.1° | 119.4° |
| C04 | C05 | C06 | 119.6° | 120.1° |
| C05 | C04 | N03 | 121.8° | 121.3° |
| C04 | C05 | H4 | 120.2° | 120.0° |
| C05 | C06 | C07 | 124.0° | 119.0° |
| C06 | C05 | H4 | 120.2° | 120.0° |
| C05 | C06 | H6 | 118.0° | 120.5° |
| C04 | N03 | C02 | 121.2° | 121.1° |
| C04 | N03 | H5 | 119.4° | 119.5° |
| C06 | C07 | C02 | 111.7° | 118.8° |
| C06 | C07 | C08 | 129.7° | 120.6° |
| C07 | C06 | H6 | 118.0° | 120.5° |
| N03 | C02 | C07 | 121.7° | 119.8° |
| N03 | C02 | O01 | 112.0° | 120.1° |
| C02 | N03 | H5 | 119.4° | 119.5° |
| C02 | C07 | C08 | 118.6° | 120.6° |
| C07 | C02 | O01 | 126.2° | 120.1° |
| C07 | C08 | O09 | 118.0° | 120.0° |
| C07 | C08 | N10 | 128.7° | 120.0° |
| O09 | C08 | N10 | 113.3° | 120.0° |
| C08 | N10 | C11 | 139.5° | 120.0° |
| C08 | N10 | H8 | 110.2° | 120.0° |
| N10 | C11 | C12 | 124.4° | 120.0° |
| N10 | C11 | C16 | 122.3° | 120.0° |
| C11 | N10 | H8 | 110.2° | 120.0° |
| C12 | C11 | C16 | 113.2° | 120.0° |
| C11 | C12 | C13 | 121.0° | 120.2° |
| C11 | C12 | H2 | 119.5° | 119.9° |
| C11 | C16 | C15 | 129.2° | 119.8° |
| C11 | C16 | H7 | 115.4° | 120.1° |
| C12 | C13 | C14 | 122.2° | 120.2° |
| C13 | C12 | H2 | 119.5° | 119.9° |
| C12 | C13 | H3 | 118.9° | 119.9° |
| C16 | C15 | C14 | 112.8° | 119.8° |
| C16 | C15 | C17 | 123.5° | 120.1° |
| C15 | C16 | H7 | 115.4° | 120.1° |
| C13 | C14 | C15 | 121.6° | 120.0° |
| C13 | C14 | H1 | 119.2° | 120.0° |
| C14 | C13 | H3 | 118.9° | 119.9° |
| C14 | C15 | C17 | 123.7° | 120.1° |
| C15 | C14 | H1 | 119.2° | 120.0° |
| C15 | C17 | N21 | 128.9° | 126.5° |
| C15 | C17 | N18 | 125.1° | 126.5° |
| N21 | C17 | N18 | 106.1° | 107.1° |
| C17 | N21 | N20 | 107.3° | 110.5° |
| C17 | N18 | N19 | 107.4° | 105.2° |
| C17 | N18 | H9 | 126.3° | 127.4° |
| N21 | N20 | N19 | 109.6° | 110.4° |
| N18 | N19 | N20 | 109.6° | 106.9° |
| N19 | N18 | H9 | 126.3° | 127.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F23 | C22 | F25 | F24 | 103.5° | 120.0° |
| F23 | C22 | F25 | C04 | 132.5° | 120.0° |
| F23 | C22 | F24 | C04 | 126.6° | 120.0° |
| F23 | C22 | C04 | C05 | 34.5° | 120.0° |
| F23 | C22 | C04 | N03 | 146.0° | 60.0° |
| F25 | C22 | F24 | C04 | 125.5° | 120.0° |
| F25 | C22 | C04 | C05 | 92.3° | 120.0° |
| F25 | C22 | C04 | N03 | 87.2° | 60.0° |
| F24 | C22 | C04 | C05 | 151.5° | 0.0° |
| F24 | C22 | C04 | N03 | 29.0° | 180.0° |
| C22 | C04 | C05 | N03 | 179.5° | 180.0° |
| C22 | C04 | C05 | C06 | 179.5° | 179.7° |
| C22 | C04 | N03 | C02 | 179.2° | 180.0° |
| C22 | C04 | C05 | H4 | 0.5° | 0.0° |
| C22 | C04 | N03 | H5 | 0.7° | 0.1° |
| C04 | C05 | C06 | H4 | 180.0° | 179.7° |
| C04 | C05 | C06 | C07 | 0.1° | 0.3° |
| C05 | C04 | N03 | C02 | 0.3° | 0.0° |
| C04 | C05 | C06 | H6 | 179.9° | 179.9° |
| C05 | C04 | N03 | H5 | 179.7° | 180.0° |
| C06 | C05 | C04 | N03 | 0.1° | 0.3° |
| C05 | C06 | C07 | H6 | 180.0° | 179.8° |
| C05 | C06 | C07 | C02 | 0.6° | 0.0° |
| C05 | C06 | C07 | C08 | 179.5° | 180.0° |
| C04 | N03 | C02 | H5 | 180.0° | 180.0° |
| C04 | N03 | C02 | C07 | 0.8° | 0.3° |
| C04 | N03 | C02 | O01 | 179.9° | 180.0° |
| N03 | C04 | C05 | H4 | 180.0° | 180.0° |
| C06 | C07 | C02 | N03 | 0.9° | 0.3° |
| C06 | C07 | C02 | C08 | 179.0° | 180.0° |
| C06 | C07 | C02 | O01 | 179.9° | 180.0° |
| C06 | C07 | C08 | O09 | 1.0° | 17.8° |
| C06 | C07 | C08 | N10 | 178.3° | 162.3° |
| C07 | C06 | C05 | H4 | 179.8° | 180.0° |
| N03 | C02 | C07 | O01 | 179.2° | 179.7° |
| N03 | C02 | C07 | C08 | 180.0° | 179.7° |
| C02 | C07 | C08 | O09 | 179.8° | 162.2° |
| C02 | C07 | C08 | N10 | 0.6° | 17.8° |
| C02 | C07 | C06 | H6 | 179.4° | 179.8° |
| C07 | C02 | N03 | H5 | 179.2° | 179.7° |
| C08 | C07 | C02 | O01 | 0.9° | 0.0° |
| C07 | C08 | O09 | N10 | 179.4° | 180.0° |
| C07 | C08 | N10 | C11 | 179.3° | 173.7° |
| C08 | C07 | C06 | H6 | 0.5° | 0.2° |
| C07 | C08 | N10 | H8 | 0.8° | 6.3° |
| O01 | C02 | N03 | H5 | 0.1° | 0.0° |
| O09 | C08 | N10 | C11 | 0.0° | 6.2° |
| O09 | C08 | N10 | H8 | 180.0° | 173.8° |
| C08 | N10 | C11 | H8 | 180.0° | 180.0° |
| C08 | N10 | C11 | C12 | 7.4° | 36.2° |
| C08 | N10 | C11 | C16 | 173.5° | 144.1° |
| N10 | C11 | C12 | C16 | 179.1° | 179.7° |
| N10 | C11 | C12 | C13 | 179.6° | 180.0° |
| N10 | C11 | C16 | C15 | 179.8° | 180.0° |
| N10 | C11 | C12 | H2 | 0.3° | 0.3° |
| N10 | C11 | C16 | H7 | 0.3° | 0.3° |
| C11 | C12 | C13 | H2 | 180.0° | 179.7° |
| C12 | C11 | C16 | C15 | 0.6° | 0.3° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C11 | C12 | C13 | H3 | 179.7° | 180.0° |
| C12 | C11 | C16 | H7 | 179.4° | 180.0° |
| C12 | C11 | N10 | H8 | 172.6° | 143.8° |
| C16 | C11 | C12 | C13 | 0.5° | 0.3° |
| C11 | C16 | C15 | H7 | 180.0° | 179.7° |
| C11 | C16 | C15 | C14 | 0.4° | 0.0° |
| C11 | C16 | C15 | C17 | 179.8° | 180.0° |
| C16 | C11 | C12 | H2 | 179.5° | 180.0° |
| C16 | C11 | N10 | H8 | 6.5° | 35.9° |
| C12 | C13 | C14 | H3 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.3° |
| C12 | C13 | C14 | H1 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.0° | 0.3° |
| C16 | C15 | C14 | C17 | 179.9° | 180.0° |
| C16 | C15 | C17 | N21 | 66.5° | 0.1° |
| C16 | C15 | C17 | N18 | 112.0° | 179.7° |
| C16 | C15 | C14 | H1 | 180.0° | 179.9° |
| C13 | C14 | C15 | H1 | 180.0° | 179.7° |
| C13 | C14 | C15 | C17 | 179.9° | 179.7° |
| C14 | C13 | C12 | H2 | 179.7° | 179.7° |
| C14 | C15 | C17 | N21 | 113.4° | 179.9° |
| C14 | C15 | C17 | N18 | 68.2° | 0.3° |
| C15 | C14 | C13 | H3 | 180.0° | 179.7° |
| C14 | C15 | C16 | H7 | 179.6° | 179.7° |
| C15 | C17 | N21 | N18 | 178.7° | 179.7° |
| C15 | C17 | N21 | N20 | 179.3° | 179.8° |
| C15 | C17 | N18 | N19 | 179.4° | 180.0° |
| C17 | C15 | C14 | H1 | 0.1° | 0.0° |
| C17 | C15 | C16 | H7 | 0.2° | 0.4° |
| C15 | C17 | N18 | H9 | 0.6° | 0.1° |
| N21 | C17 | N18 | N19 | 0.6° | 0.3° |
| C17 | N21 | N20 | N19 | 0.4° | 0.5° |
| N21 | C17 | N18 | H9 | 179.4° | 179.7° |
| N18 | C17 | N21 | N20 | 0.6° | 0.5° |
| C17 | N18 | N19 | H9 | 180.0° | 179.9° |
| C17 | N18 | N19 | N20 | 0.4° | 0.0° |
| N21 | N20 | N19 | N18 | 0.0° | 0.3° |
| N20 | N19 | N18 | H9 | 179.6° | 180.0° |
| H1 | C14 | C13 | H3 | 0.0° | 0.1° |
| H2 | C12 | C13 | H3 | 0.3° | 0.3° |
| H4 | C05 | C06 | H6 | 0.1° | 0.2° |
