9JA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O06 | S05 | doub | 1.42Å | 1.44Å | |
| N10 | C11 | sing | 1.46Å | 1.44Å | |
| N10 | N04 | sing | 1.37Å | 1.39Å | |
| C08 | C07 | sing | 1.53Å | 1.51Å | |
| S05 | C07 | sing | 1.81Å | 1.78Å | |
| S05 | N04 | sing | 1.66Å | 1.65Å | |
| S05 | O09 | doub | 1.42Å | 1.43Å | |
| C11 | C12 | sing | 1.50Å | 1.54Å | |
| N04 | B02 | sing | 1.52Å | 1.52Å | |
| C12 | C13 | doub | 1.39Å | 1.43Å | Aromatic |
| C12 | C31 | sing | 1.38Å | 1.36Å | Aromatic |
| B02 | O01 | sing | 1.37Å | 1.67Å | |
| B02 | C31 | sing | 1.56Å | 1.65Å | |
| B02 | O03 | sing | 1.37Å | 1.67Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C31 | C30 | doub | 1.38Å | 1.44Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C30 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | O16 | sing | 1.36Å | 1.43Å | |
| C29 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C28 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| O16 | C17 | sing | 1.36Å | 1.42Å | |
| C17 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| F26 | C24 | sing | 1.40Å | 1.34Å | |
| C23 | C24 | sing | 1.51Å | 1.53Å | |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.48Å | 1.52Å | |
| C24 | F27 | sing | 1.40Å | 1.34Å | |
| C24 | F25 | sing | 1.40Å | 1.34Å | |
| C19 | N20 | doub | 1.29Å | 1.32Å | |
| N20 | O21 | sing | 1.42Å | 1.38Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C19 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| O01 | H5 | sing | 0.97Å | 0.95Å | |
| O03 | H6 | sing | 0.97Å | 0.95Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| N10 | H12 | sing | 1.01Å | 1.00Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| O21 | H15 | sing | 0.97Å | 0.95Å | |
| C28 | H16 | sing | 1.08Å | 1.08Å | |
| C29 | H17 | sing | 1.08Å | 1.08Å | |
| C30 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O06 | S05 | C07 | 112.0° | 110.5° |
| O06 | S05 | N04 | 109.8° | 104.3° |
| O06 | S05 | O09 | 103.0° | 121.0° |
| C11 | N10 | N04 | 120.1° | 110.5° |
| N10 | C11 | C12 | 118.9° | 111.4° |
| C11 | N10 | H12 | 106.7° | 111.0° |
| N10 | C11 | H13 | 107.0° | 109.1° |
| N10 | C11 | H14 | 107.1° | 109.1° |
| N10 | N04 | S05 | 118.6° | 121.4° |
| N10 | N04 | B02 | 122.0° | 117.1° |
| N04 | N10 | H12 | 106.8° | 111.0° |
| C08 | C07 | S05 | 109.2° | 109.5° |
| C08 | C07 | H7 | 109.5° | 109.4° |
| C08 | C07 | H8 | 109.5° | 109.5° |
| C07 | C08 | H9 | 109.5° | 109.4° |
| C07 | C08 | H10 | 109.4° | 109.5° |
| C07 | C08 | H11 | 109.5° | 109.4° |
| C07 | S05 | N04 | 109.6° | 104.4° |
| C07 | S05 | O09 | 112.1° | 110.5° |
| S05 | C07 | H7 | 109.5° | 109.5° |
| S05 | C07 | H8 | 109.5° | 109.5° |
| N04 | S05 | O09 | 110.2° | 104.3° |
| S05 | N04 | B02 | 119.4° | 121.5° |
| C11 | C12 | C13 | 118.0° | 118.5° |
| C11 | C12 | C31 | 121.3° | 122.0° |
| C12 | C11 | H13 | 107.1° | 109.1° |
| C12 | C11 | H14 | 107.1° | 109.1° |
| N04 | B02 | O01 | 109.3° | 109.7° |
| N04 | B02 | C31 | 111.7° | 108.1° |
| N04 | B02 | O03 | 109.1° | 109.8° |
| C13 | C12 | C31 | 120.7° | 119.5° |
| C12 | C13 | C14 | 119.3° | 120.4° |
| C12 | C13 | H2 | 120.4° | 119.8° |
| C12 | C31 | B02 | 120.2° | 120.6° |
| C12 | C31 | C30 | 119.9° | 120.3° |
| O01 | B02 | C31 | 110.6° | 109.7° |
| O01 | B02 | O03 | 107.0° | 109.8° |
| B02 | O01 | H5 | 109.5° | 114.0° |
| C31 | B02 | O03 | 109.0° | 109.8° |
| B02 | C31 | C30 | 119.9° | 119.1° |
| B02 | O03 | H6 | 109.5° | 113.9° |
| C13 | C14 | C15 | 120.5° | 120.0° |
| C13 | C14 | H1 | 119.7° | 120.0° |
| C14 | C13 | H2 | 120.3° | 119.8° |
| C31 | C30 | C15 | 119.4° | 120.1° |
| C31 | C30 | H18 | 120.3° | 119.9° |
| C14 | C15 | C30 | 120.2° | 119.6° |
| C14 | C15 | O16 | 118.7° | 120.2° |
| C15 | C14 | H1 | 119.8° | 120.1° |
| C30 | C15 | O16 | 121.1° | 120.2° |
| C15 | C30 | H18 | 120.3° | 120.0° |
| C15 | O16 | C17 | 113.6° | 118.0° |
| C28 | C29 | C17 | 119.1° | 120.1° |
| C29 | C28 | C23 | 120.5° | 120.4° |
| C29 | C28 | H16 | 119.8° | 119.8° |
| C28 | C29 | H17 | 120.5° | 119.9° |
| C29 | C17 | O16 | 122.5° | 120.2° |
| C29 | C17 | C18 | 120.5° | 119.7° |
| C17 | C29 | H17 | 120.4° | 120.0° |
| C28 | C23 | C24 | 119.1° | 119.9° |
| C28 | C23 | C22 | 120.3° | 120.2° |
| C23 | C28 | H16 | 119.8° | 119.8° |
| O16 | C17 | C18 | 117.0° | 120.1° |
| C17 | C18 | C22 | 120.4° | 119.6° |
| C17 | C18 | C19 | 118.9° | 120.2° |
| F26 | C24 | C23 | 108.9° | 109.5° |
| F26 | C24 | F27 | 109.8° | 109.5° |
| F26 | C24 | F25 | 109.6° | 109.5° |
| C24 | C23 | C22 | 120.6° | 119.9° |
| C23 | C24 | F27 | 108.9° | 109.4° |
| C23 | C24 | F25 | 109.7° | 109.5° |
| C23 | C22 | C18 | 119.2° | 119.9° |
| C23 | C22 | H4 | 120.4° | 120.0° |
| C22 | C18 | C19 | 120.8° | 120.2° |
| C18 | C22 | H4 | 120.4° | 120.0° |
| C18 | C19 | N20 | 119.6° | 120.0° |
| C18 | C19 | H3 | 120.2° | 120.0° |
| F27 | C24 | F25 | 110.0° | 109.4° |
| C19 | N20 | O21 | 119.6° | 120.0° |
| N20 | C19 | H3 | 120.2° | 120.1° |
| N20 | O21 | H15 | 109.5° | 114.0° |
| H7 | C07 | H8 | 109.5° | 109.5° |
| H9 | C08 | H10 | 109.5° | 109.5° |
| H9 | C08 | H11 | 109.4° | 109.5° |
| H10 | C08 | H11 | 109.5° | 109.6° |
| H13 | C11 | H14 | 109.5° | 109.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O06 | S05 | N04 | N10 | 30.5° | 153.9° |
| O06 | S05 | C07 | C08 | 71.9° | 68.4° |
| O06 | S05 | C07 | N04 | 122.1° | 111.6° |
| O06 | S05 | C07 | O09 | 115.2° | 136.7° |
| O06 | S05 | N04 | O09 | 112.8° | 127.9° |
| O06 | S05 | N04 | B02 | 150.0° | 26.1° |
| O06 | S05 | C07 | H7 | 168.2° | 51.6° |
| O06 | S05 | C07 | H8 | 48.1° | 171.6° |
| C11 | N10 | N04 | H12 | 121.5° | 123.6° |
| C11 | N10 | N04 | S05 | 148.9° | 113.8° |
| N10 | C11 | C12 | H13 | 121.3° | 120.5° |
| N10 | C11 | C12 | H14 | 121.3° | 120.5° |
| C11 | N10 | N04 | B02 | 30.6° | 66.2° |
| N10 | C11 | C12 | C13 | 175.6° | 159.6° |
| N10 | C11 | C12 | C31 | 3.8° | 21.1° |
| N10 | C11 | H13 | H14 | 115.7° | 119.1° |
| N10 | N04 | S05 | C07 | 92.9° | 90.1° |
| N10 | N04 | S05 | B02 | 179.5° | 179.9° |
| N10 | N04 | S05 | O09 | 143.2° | 26.0° |
| N04 | N10 | C11 | C12 | 19.2° | 51.3° |
| N10 | N04 | B02 | O01 | 98.7° | 162.6° |
| N10 | N04 | B02 | C31 | 24.0° | 42.9° |
| N10 | N04 | B02 | O03 | 144.7° | 76.8° |
| N04 | N10 | C11 | H13 | 140.6° | 171.8° |
| N04 | N10 | C11 | H14 | 102.1° | 69.1° |
| C08 | C07 | S05 | H7 | 120.0° | 120.0° |
| C08 | C07 | S05 | H8 | 120.0° | 120.0° |
| C08 | C07 | S05 | N04 | 50.3° | 180.0° |
| C08 | C07 | S05 | O09 | 172.9° | 68.4° |
| C08 | C07 | H7 | H8 | 120.1° | 120.0° |
| C07 | C08 | H9 | H10 | 120.0° | 120.0° |
| C07 | C08 | H9 | H11 | 120.0° | 119.9° |
| C07 | C08 | H10 | H11 | 120.0° | 120.0° |
| C07 | S05 | N04 | O09 | 123.8° | 116.1° |
| C07 | S05 | N04 | B02 | 86.6° | 90.0° |
| S05 | C07 | H7 | H8 | 120.1° | 120.0° |
| S05 | C07 | C08 | H9 | 180.0° | 60.0° |
| S05 | C07 | C08 | H10 | 60.0° | 60.0° |
| S05 | C07 | C08 | H11 | 60.0° | 180.0° |
| S05 | N04 | B02 | O01 | 81.8° | 17.4° |
| S05 | N04 | B02 | C31 | 155.5° | 137.0° |
| S05 | N04 | B02 | O03 | 34.9° | 103.3° |
| N04 | S05 | C07 | H7 | 69.7° | 60.0° |
| N04 | S05 | C07 | H8 | 170.2° | 60.0° |
| S05 | N04 | N10 | H12 | 27.4° | 122.7° |
| O09 | S05 | N04 | B02 | 37.2° | 153.9° |
| O09 | S05 | C07 | H7 | 53.0° | 171.7° |
| O09 | S05 | C07 | H8 | 67.1° | 51.6° |
| C11 | C12 | C13 | C31 | 179.3° | 179.3° |
| C11 | C12 | C31 | B02 | 0.7° | 1.6° |
| C11 | C12 | C13 | C14 | 179.9° | 178.9° |
| C11 | C12 | C31 | C30 | 180.0° | 178.7° |
| C11 | C12 | C13 | H2 | 0.1° | 1.1° |
| C12 | C11 | N10 | H12 | 140.7° | 72.2° |
| C12 | C11 | H13 | H14 | 115.7° | 119.0° |
| N04 | B02 | C31 | C12 | 8.3° | 9.8° |
| N04 | B02 | O01 | C31 | 123.4° | 118.7° |
| N04 | B02 | O01 | O03 | 118.0° | 120.7° |
| N04 | B02 | C31 | O03 | 120.7° | 119.7° |
| N04 | B02 | C31 | C30 | 171.0° | 170.4° |
| N04 | B02 | O01 | H5 | 180.0° | 178.7° |
| N04 | B02 | O03 | H6 | 45.0° | 179.4° |
| B02 | N04 | N10 | H12 | 152.1° | 57.4° |
| C13 | C12 | C31 | B02 | 180.0° | 179.2° |
| C12 | C13 | C14 | H2 | 180.0° | 180.0° |
| C13 | C12 | C31 | C30 | 0.7° | 0.6° |
| C12 | C13 | C14 | C15 | 0.6° | 0.0° |
| C12 | C13 | C14 | H1 | 179.4° | 179.9° |
| C13 | C12 | C11 | H13 | 54.3° | 39.1° |
| C13 | C12 | C11 | H14 | 63.1° | 79.9° |
| C12 | C31 | B02 | O01 | 113.6° | 129.4° |
| C12 | C31 | B02 | C30 | 179.3° | 179.7° |
| C12 | C31 | B02 | O03 | 129.0° | 109.9° |
| C31 | C12 | C13 | C14 | 0.6° | 0.4° |
| C12 | C31 | C30 | C15 | 0.8° | 0.3° |
| C31 | C12 | C13 | H2 | 179.4° | 179.6° |
| C31 | C12 | C11 | H13 | 125.1° | 141.6° |
| C31 | C12 | C11 | H14 | 117.6° | 99.4° |
| C12 | C31 | C30 | H18 | 179.2° | 179.6° |
| O01 | B02 | C31 | O03 | 117.3° | 120.7° |
| O01 | B02 | C31 | C30 | 67.1° | 50.8° |
| O01 | B02 | O03 | H6 | 73.2° | 60.0° |
| B02 | C31 | C30 | C15 | 179.9° | 179.4° |
| C31 | B02 | O01 | H5 | 56.6° | 60.1° |
| C31 | B02 | O03 | H6 | 167.2° | 60.7° |
| B02 | C31 | C30 | H18 | 0.1° | 0.6° |
| O03 | B02 | C31 | C30 | 50.3° | 69.9° |
| O03 | B02 | O01 | H5 | 62.0° | 60.6° |
| C13 | C14 | C15 | H1 | 180.0° | 179.9° |
| C13 | C14 | C15 | C30 | 0.7° | 0.3° |
| C13 | C14 | C15 | O16 | 179.3° | 179.9° |
| C31 | C30 | C15 | C14 | 0.8° | 0.1° |
| C31 | C30 | C15 | H18 | 180.0° | 179.9° |
| C31 | C30 | C15 | O16 | 179.4° | 180.0° |
| C14 | C15 | C30 | O16 | 178.5° | 179.9° |
| C14 | C15 | O16 | C17 | 103.8° | 89.9° |
| C15 | C14 | C13 | H2 | 179.4° | 180.0° |
| C14 | C15 | C30 | H18 | 179.2° | 179.9° |
| C30 | C15 | O16 | C17 | 77.7° | 90.0° |
| C30 | C15 | C14 | H1 | 179.3° | 179.8° |
| C15 | O16 | C17 | C29 | 11.0° | 0.5° |
| C15 | O16 | C17 | C18 | 169.0° | 179.8° |
| O16 | C15 | C14 | H1 | 0.7° | 0.1° |
| O16 | C15 | C30 | H18 | 0.6° | 0.1° |
| C28 | C29 | C17 | H17 | 180.0° | 179.4° |
| C29 | C28 | C23 | H16 | 180.0° | 179.8° |
| C28 | C29 | C17 | O16 | 179.7° | 179.8° |
| C28 | C29 | C17 | C18 | 0.3° | 0.5° |
| C29 | C28 | C23 | C24 | 179.7° | 179.7° |
| C29 | C28 | C23 | C22 | 0.0° | 0.2° |
| C17 | C29 | C28 | C23 | 0.3° | 0.5° |
| C29 | C17 | O16 | C18 | 179.9° | 179.7° |
| C29 | C17 | C18 | C22 | 0.1° | 0.3° |
| C29 | C17 | C18 | C19 | 179.8° | 179.7° |
| C17 | C29 | C28 | H16 | 179.7° | 179.7° |
| C28 | C23 | C24 | F26 | 27.6° | 150.0° |
| C28 | C23 | C24 | C22 | 179.7° | 179.9° |
| C28 | C23 | C22 | C18 | 0.2° | 0.0° |
| C28 | C23 | C24 | F27 | 92.0° | 90.0° |
| C28 | C23 | C24 | F25 | 147.6° | 29.9° |
| C28 | C23 | C22 | H4 | 179.8° | 179.9° |
| C23 | C28 | C29 | H17 | 179.7° | 179.9° |
| O16 | C17 | C18 | C22 | 179.9° | 180.0° |
| O16 | C17 | C18 | C19 | 0.2° | 0.0° |
| O16 | C17 | C29 | H17 | 0.4° | 0.3° |
| C17 | C18 | C22 | C23 | 0.2° | 0.0° |
| C17 | C18 | C22 | C19 | 179.9° | 180.0° |
| C17 | C18 | C19 | N20 | 165.0° | 0.1° |
| C17 | C18 | C19 | H3 | 15.0° | 180.0° |
| C17 | C18 | C22 | H4 | 179.8° | 180.0° |
| C18 | C17 | C29 | H17 | 179.7° | 179.9° |
| F26 | C24 | C23 | F27 | 119.7° | 120.1° |
| F26 | C24 | C23 | F25 | 120.0° | 120.0° |
| F26 | C24 | C23 | C22 | 152.1° | 30.0° |
| F26 | C24 | F27 | F25 | 120.7° | 120.0° |
| C24 | C23 | C22 | C18 | 179.9° | 180.0° |
| C23 | C24 | F27 | F25 | 120.2° | 119.9° |
| C24 | C23 | C22 | H4 | 0.1° | 0.0° |
| C24 | C23 | C28 | H16 | 0.3° | 0.0° |
| C23 | C22 | C18 | H4 | 180.0° | 180.0° |
| C23 | C22 | C18 | C19 | 179.9° | 180.0° |
| C22 | C23 | C24 | F27 | 88.3° | 90.1° |
| C22 | C23 | C24 | F25 | 32.1° | 150.0° |
| C22 | C23 | C28 | H16 | 180.0° | 180.0° |
| C22 | C18 | C19 | N20 | 14.9° | 179.9° |
| C22 | C18 | C19 | H3 | 165.1° | 0.0° |
| C18 | C19 | N20 | H3 | 180.0° | 179.9° |
| C18 | C19 | N20 | O21 | 179.9° | 180.0° |
| C19 | C18 | C22 | H4 | 0.1° | 0.0° |
| C19 | N20 | O21 | H15 | 180.0° | 180.0° |
| O21 | N20 | C19 | H3 | 0.1° | 0.1° |
| H1 | C14 | C13 | H2 | 0.6° | 0.0° |
| H7 | C07 | C08 | H9 | 60.0° | 180.0° |
| H7 | C07 | C08 | H10 | 60.0° | 60.0° |
| H7 | C07 | C08 | H11 | 180.0° | 60.0° |
| H8 | C07 | C08 | H9 | 60.1° | 60.0° |
| H8 | C07 | C08 | H10 | 180.0° | 180.0° |
| H8 | C07 | C08 | H11 | 59.9° | 59.9° |
| H9 | C08 | H10 | H11 | 120.0° | 120.1° |
| H12 | N10 | C11 | H13 | 97.9° | 48.3° |
| H12 | N10 | C11 | H14 | 19.4° | 167.3° |
| H16 | C28 | C29 | H17 | 0.3° | 0.3° |
