9B6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O05 | sing | 1.43Å | 1.43Å | |
| O05 | C06 | sing | 1.36Å | 1.35Å | |
| C06 | N07 | sing | 1.31Å | 1.30Å | Aromatic |
| C06 | C37 | doub | 1.41Å | 1.41Å | Aromatic |
| N07 | C08 | doub | 1.34Å | 1.37Å | Aromatic |
| C08 | C09 | sing | 1.41Å | 1.43Å | Aromatic |
| C08 | C34 | sing | 1.42Å | 1.43Å | Aromatic |
| C09 | N10 | sing | 1.38Å | 1.39Å | |
| C09 | C30 | doub | 1.39Å | 1.40Å | Aromatic |
| N10 | C11 | sing | 1.40Å | 1.44Å | |
| N10 | C26 | sing | 1.35Å | 1.33Å | |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | O21 | sing | 1.36Å | 1.39Å | |
| O21 | C22 | sing | 1.43Å | 1.33Å | |
| C22 | F23 | sing | 1.40Å | 1.33Å | |
| C22 | F24 | sing | 1.40Å | 1.32Å | |
| C22 | F25 | sing | 1.40Å | 1.32Å | |
| C26 | O27 | doub | 1.22Å | 1.22Å | |
| C26 | N28 | sing | 1.35Å | 1.37Å | |
| N28 | C30 | sing | 1.39Å | 1.38Å | |
| C30 | C31 | sing | 1.40Å | 1.39Å | Aromatic |
| C31 | N33 | doub | 1.31Å | 1.31Å | Aromatic |
| N33 | C34 | sing | 1.34Å | 1.38Å | Aromatic |
| C34 | C35 | doub | 1.41Å | 1.41Å | Aromatic |
| C35 | C37 | sing | 1.38Å | 1.37Å | Aromatic |
| C37 | C38 | sing | 1.48Å | 1.48Å | |
| C38 | C39 | sing | 1.42Å | 1.41Å | Aromatic |
| C38 | C46 | doub | 1.37Å | 1.36Å | Aromatic |
| C39 | C40 | sing | 1.51Å | 1.49Å | |
| C39 | N44 | doub | 1.30Å | 1.31Å | Aromatic |
| N44 | O45 | sing | 1.21Å | 1.42Å | Aromatic |
| O45 | C46 | sing | 1.34Å | 1.34Å | Aromatic |
| C46 | C47 | sing | 1.51Å | 1.49Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| N28 | H28 | sing | 0.97Å | 1.00Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C40 | H401 | sing | 1.09Å | 1.10Å | |
| C40 | H402 | sing | 1.09Å | 1.10Å | |
| C40 | H403 | sing | 1.09Å | 1.10Å | |
| C47 | H471 | sing | 1.09Å | 1.10Å | |
| C47 | H472 | sing | 1.09Å | 1.10Å | |
| C47 | H473 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O05 | C06 | 117.6° | 117.0° |
| O05 | C01 | H011 | 109.5° | 109.5° |
| O05 | C01 | H012 | 109.5° | 109.4° |
| O05 | C01 | H013 | 109.5° | 109.5° |
| O05 | C06 | N07 | 118.7° | 119.4° |
| O05 | C06 | C37 | 113.4° | 119.3° |
| N07 | C06 | C37 | 127.9° | 121.2° |
| C06 | N07 | C08 | 114.2° | 121.7° |
| C06 | C37 | C35 | 119.5° | 119.5° |
| C06 | C37 | C38 | 120.2° | 120.3° |
| N07 | C08 | C09 | 119.5° | 121.2° |
| N07 | C08 | C34 | 122.0° | 120.5° |
| C09 | C08 | C34 | 118.5° | 118.3° |
| C08 | C09 | N10 | 133.9° | 134.4° |
| C08 | C09 | C30 | 117.7° | 118.5° |
| C08 | C34 | N33 | 121.6° | 120.4° |
| C08 | C34 | C35 | 120.9° | 118.8° |
| N10 | C09 | C30 | 108.4° | 107.1° |
| C09 | N10 | C11 | 125.6° | 125.8° |
| C09 | N10 | C26 | 108.7° | 108.4° |
| C09 | C30 | N28 | 104.6° | 106.8° |
| C09 | C30 | C31 | 119.1° | 119.6° |
| C11 | N10 | C26 | 125.7° | 125.8° |
| N10 | C11 | C12 | 116.5° | 120.1° |
| N10 | C11 | C20 | 123.5° | 120.1° |
| N10 | C26 | O27 | 124.6° | 125.3° |
| N10 | C26 | N28 | 108.0° | 109.4° |
| C12 | C11 | C20 | 120.0° | 119.8° |
| C11 | C12 | C14 | 119.6° | 120.0° |
| C11 | C12 | H12 | 120.2° | 119.9° |
| C11 | C20 | C18 | 119.6° | 119.9° |
| C11 | C20 | O21 | 114.5° | 120.0° |
| C12 | C14 | C16 | 120.5° | 120.1° |
| C14 | C12 | H12 | 120.2° | 120.1° |
| C12 | C14 | H14 | 119.7° | 119.9° |
| C14 | C16 | C18 | 120.5° | 120.2° |
| C16 | C14 | H14 | 119.7° | 120.0° |
| C14 | C16 | H16 | 119.7° | 119.9° |
| C16 | C18 | C20 | 119.7° | 120.0° |
| C18 | C16 | H16 | 119.7° | 119.9° |
| C16 | C18 | H18 | 120.1° | 120.0° |
| C18 | C20 | O21 | 125.9° | 120.1° |
| C20 | C18 | H18 | 120.1° | 120.0° |
| C20 | O21 | C22 | 117.5° | 117.0° |
| O21 | C22 | F23 | 114.4° | 109.5° |
| O21 | C22 | F24 | 107.7° | 109.5° |
| O21 | C22 | F25 | 113.0° | 109.5° |
| F23 | C22 | F24 | 106.7° | 109.5° |
| F23 | C22 | F25 | 108.4° | 109.5° |
| F24 | C22 | F25 | 106.0° | 109.5° |
| O27 | C26 | N28 | 127.4° | 125.2° |
| C26 | N28 | C30 | 110.2° | 108.2° |
| C26 | N28 | H28 | 124.9° | 125.9° |
| N28 | C30 | C31 | 136.3° | 133.7° |
| C30 | N28 | H28 | 124.9° | 125.9° |
| C30 | C31 | N33 | 125.4° | 121.3° |
| C30 | C31 | H31 | 117.3° | 119.3° |
| C31 | N33 | C34 | 117.8° | 122.0° |
| N33 | C31 | H31 | 117.3° | 119.4° |
| N33 | C34 | C35 | 117.5° | 120.8° |
| C34 | C35 | C37 | 115.5° | 118.3° |
| C34 | C35 | H35 | 122.2° | 120.9° |
| C35 | C37 | C38 | 120.3° | 120.2° |
| C37 | C35 | H35 | 122.3° | 120.9° |
| C37 | C38 | C39 | 128.5° | 128.2° |
| C37 | C38 | C46 | 126.2° | 128.2° |
| C39 | C38 | C46 | 105.3° | 103.6° |
| C38 | C39 | C40 | 130.0° | 126.8° |
| C38 | C39 | N44 | 110.8° | 106.3° |
| C38 | C46 | O45 | 109.6° | 106.2° |
| C38 | C46 | C47 | 134.2° | 126.8° |
| C40 | C39 | N44 | 119.2° | 126.9° |
| C39 | C40 | H401 | 109.5° | 109.4° |
| C39 | C40 | H402 | 109.5° | 109.4° |
| C39 | C40 | H403 | 109.5° | 109.5° |
| C39 | N44 | O45 | 106.1° | 111.9° |
| N44 | O45 | C46 | 108.1° | 111.9° |
| O45 | C46 | C47 | 116.2° | 126.9° |
| C46 | C47 | H471 | 109.5° | 109.5° |
| C46 | C47 | H472 | 109.5° | 109.4° |
| C46 | C47 | H473 | 109.4° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H401 | C40 | H402 | 109.4° | 109.5° |
| H401 | C40 | H403 | 109.4° | 109.5° |
| H402 | C40 | H403 | 109.5° | 109.5° |
| H471 | C47 | H472 | 109.4° | 109.4° |
| H471 | C47 | H473 | 109.5° | 109.5° |
| H472 | C47 | H473 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O05 | C06 | N07 | 10.1° | 0.0° |
| C01 | O05 | C06 | C37 | 170.4° | 179.7° |
| O05 | C01 | H011 | H012 | 120.0° | 119.9° |
| O05 | C01 | H011 | H013 | 120.0° | 120.1° |
| O05 | C01 | H012 | H013 | 120.0° | 120.0° |
| O05 | C06 | N07 | C37 | 179.5° | 179.7° |
| O05 | C06 | N07 | C08 | 179.6° | 179.9° |
| O05 | C06 | C37 | C35 | 179.5° | 179.8° |
| O05 | C06 | C37 | C38 | 0.9° | 0.1° |
| C06 | O05 | C01 | H011 | 180.0° | 60.0° |
| C06 | O05 | C01 | H012 | 60.0° | 180.0° |
| C06 | O05 | C01 | H013 | 60.0° | 60.1° |
| C06 | N07 | C08 | C09 | 179.9° | 180.0° |
| C06 | N07 | C08 | C34 | 0.3° | 0.1° |
| N07 | C06 | C37 | C35 | 0.0° | 0.6° |
| N07 | C06 | C37 | C38 | 179.6° | 179.7° |
| C37 | C06 | N07 | C08 | 0.1° | 0.3° |
| C06 | C37 | C35 | C34 | 0.0° | 0.5° |
| C06 | C37 | C35 | C38 | 179.6° | 179.7° |
| C06 | C37 | C38 | C39 | 124.1° | 90.1° |
| C06 | C37 | C38 | C46 | 56.3° | 89.7° |
| C06 | C37 | C35 | H35 | 180.0° | 179.7° |
| N07 | C08 | C09 | C34 | 179.8° | 179.9° |
| N07 | C08 | C09 | N10 | 0.4° | 0.1° |
| N07 | C08 | C09 | C30 | 180.0° | 180.0° |
| N07 | C08 | C34 | N33 | 179.9° | 180.0° |
| N07 | C08 | C34 | C35 | 0.3° | 0.1° |
| C08 | C09 | N10 | C30 | 179.6° | 179.9° |
| C08 | C09 | N10 | C11 | 1.5° | 0.1° |
| C08 | C09 | N10 | C26 | 179.6° | 180.0° |
| C08 | C09 | C30 | N28 | 179.7° | 180.0° |
| C08 | C09 | C30 | C31 | 0.2° | 0.1° |
| C09 | C08 | C34 | N33 | 0.1° | 0.1° |
| C09 | C08 | C34 | C35 | 179.9° | 180.0° |
| C34 | C08 | C09 | N10 | 179.4° | 180.0° |
| C34 | C08 | C09 | C30 | 0.2° | 0.1° |
| C08 | C34 | N33 | C31 | 0.0° | 0.1° |
| C08 | C34 | N33 | C35 | 179.9° | 179.9° |
| C08 | C34 | C35 | C37 | 0.1° | 0.2° |
| C08 | C34 | C35 | H35 | 179.9° | 180.0° |
| C09 | N10 | C11 | C26 | 177.8° | 180.0° |
| C09 | N10 | C11 | C12 | 104.8° | 90.0° |
| C09 | N10 | C11 | C20 | 72.7° | 90.2° |
| C09 | N10 | C26 | O27 | 179.4° | 180.0° |
| C09 | N10 | C26 | N28 | 0.6° | 0.0° |
| N10 | C09 | C30 | N28 | 0.6° | 0.0° |
| N10 | C09 | C30 | C31 | 179.5° | 180.0° |
| C30 | C09 | N10 | C11 | 178.9° | 180.0° |
| C30 | C09 | N10 | C26 | 0.8° | 0.1° |
| C09 | C30 | N28 | C26 | 0.3° | 0.0° |
| C09 | C30 | N28 | C31 | 179.9° | 180.0° |
| C09 | C30 | C31 | N33 | 0.2° | 0.1° |
| C09 | C30 | N28 | H28 | 179.7° | 180.0° |
| C09 | C30 | C31 | H31 | 179.9° | 180.0° |
| N10 | C11 | C12 | C20 | 177.6° | 179.7° |
| N10 | C11 | C12 | C14 | 178.9° | 180.0° |
| N10 | C11 | C20 | C18 | 178.7° | 179.7° |
| N10 | C11 | C20 | O21 | 1.8° | 0.0° |
| C11 | N10 | C26 | O27 | 1.3° | 0.1° |
| C11 | N10 | C26 | N28 | 178.7° | 180.0° |
| N10 | C11 | C12 | H12 | 1.1° | 0.0° |
| C26 | N10 | C11 | C12 | 73.0° | 90.0° |
| C26 | N10 | C11 | C20 | 109.5° | 89.7° |
| N10 | C26 | O27 | N28 | 180.0° | 179.9° |
| N10 | C26 | N28 | C30 | 0.2° | 0.0° |
| N10 | C26 | N28 | H28 | 179.8° | 179.9° |
| C11 | C12 | C14 | H12 | 180.0° | 180.0° |
| C11 | C12 | C14 | C16 | 0.9° | 0.0° |
| C12 | C11 | C20 | C18 | 1.3° | 0.6° |
| C12 | C11 | C20 | O21 | 179.2° | 179.7° |
| C11 | C12 | C14 | H14 | 179.1° | 180.0° |
| C20 | C11 | C12 | C14 | 1.3° | 0.3° |
| C11 | C20 | C18 | C16 | 0.9° | 0.6° |
| C11 | C20 | C18 | O21 | 179.5° | 179.7° |
| C11 | C20 | O21 | C22 | 179.9° | 180.0° |
| C20 | C11 | C12 | H12 | 178.7° | 179.7° |
| C11 | C20 | C18 | H18 | 179.1° | 179.7° |
| C12 | C14 | C16 | H14 | 180.0° | 180.0° |
| C12 | C14 | C16 | C18 | 0.5° | 0.0° |
| C12 | C14 | C16 | H16 | 179.4° | 180.0° |
| C14 | C16 | C18 | H16 | 180.0° | 180.0° |
| C14 | C16 | C18 | C20 | 0.5° | 0.3° |
| C16 | C14 | C12 | H12 | 179.1° | 180.0° |
| C14 | C16 | C18 | H18 | 179.5° | 180.0° |
| C16 | C18 | C20 | H18 | 180.0° | 179.7° |
| C16 | C18 | C20 | O21 | 179.6° | 179.7° |
| C18 | C16 | C14 | H14 | 179.5° | 180.0° |
| C18 | C20 | O21 | C22 | 0.4° | 0.3° |
| C20 | C18 | C16 | H16 | 179.4° | 179.7° |
| C20 | O21 | C22 | F23 | 59.2° | 60.0° |
| C20 | O21 | C22 | F24 | 177.6° | 180.0° |
| C20 | O21 | C22 | F25 | 65.6° | 60.0° |
| O21 | C20 | C18 | H18 | 0.4° | 0.0° |
| O21 | C22 | F23 | F24 | 119.1° | 120.0° |
| O21 | C22 | F23 | F25 | 127.2° | 120.0° |
| O21 | C22 | F24 | F25 | 121.3° | 120.0° |
| F23 | C22 | F24 | F25 | 115.4° | 120.0° |
| O27 | C26 | N28 | C30 | 179.8° | 180.0° |
| O27 | C26 | N28 | H28 | 0.2° | 0.0° |
| C26 | N28 | C30 | H28 | 180.0° | 180.0° |
| C26 | N28 | C30 | C31 | 179.8° | 180.0° |
| N28 | C30 | C31 | N33 | 179.7° | 180.0° |
| N28 | C30 | C31 | H31 | 0.2° | 0.0° |
| C30 | C31 | N33 | H31 | 180.0° | 179.9° |
| C30 | C31 | N33 | C34 | 0.0° | 0.1° |
| C31 | C30 | N28 | H28 | 0.2° | 0.0° |
| C31 | N33 | C34 | C35 | 179.9° | 180.0° |
| N33 | C34 | C35 | C37 | 180.0° | 179.7° |
| C34 | N33 | C31 | H31 | 180.0° | 180.0° |
| N33 | C34 | C35 | H35 | 0.0° | 0.1° |
| C34 | C35 | C37 | H35 | 180.0° | 179.8° |
| C34 | C35 | C37 | C38 | 179.5° | 179.8° |
| C35 | C37 | C38 | C39 | 56.3° | 90.2° |
| C35 | C37 | C38 | C46 | 123.3° | 90.0° |
| C37 | C38 | C39 | C46 | 179.7° | 179.8° |
| C37 | C38 | C39 | C40 | 0.0° | 0.1° |
| C37 | C38 | C39 | N44 | 179.6° | 180.0° |
| C37 | C38 | C46 | O45 | 179.5° | 179.9° |
| C37 | C38 | C46 | C47 | 0.2° | 0.0° |
| C38 | C37 | C35 | H35 | 0.5° | 0.0° |
| C38 | C39 | C40 | N44 | 179.5° | 179.9° |
| C38 | C39 | N44 | O45 | 0.4° | 0.1° |
| C39 | C38 | C46 | O45 | 0.9° | 0.4° |
| C39 | C38 | C46 | C47 | 179.5° | 179.7° |
| C38 | C39 | C40 | H401 | 179.5° | 90.0° |
| C38 | C39 | C40 | H402 | 59.6° | 150.0° |
| C38 | C39 | C40 | H403 | 60.5° | 30.0° |
| C46 | C38 | C39 | C40 | 179.7° | 179.7° |
| C46 | C38 | C39 | N44 | 0.8° | 0.2° |
| C38 | C46 | O45 | N44 | 0.7° | 0.4° |
| C38 | C46 | O45 | C47 | 179.7° | 179.9° |
| C38 | C46 | C47 | H471 | 179.6° | 90.1° |
| C38 | C46 | C47 | H472 | 60.4° | 150.0° |
| C38 | C46 | C47 | H473 | 59.6° | 30.0° |
| C40 | C39 | N44 | O45 | 180.0° | 180.0° |
| C39 | C40 | H401 | H402 | 120.0° | 119.9° |
| C39 | C40 | H401 | H403 | 120.0° | 120.0° |
| C39 | C40 | H402 | H403 | 120.0° | 120.0° |
| C39 | N44 | O45 | C46 | 0.2° | 0.3° |
| N44 | C39 | C40 | H401 | 0.0° | 89.9° |
| N44 | C39 | C40 | H402 | 120.0° | 30.1° |
| N44 | C39 | C40 | H403 | 120.0° | 150.1° |
| N44 | O45 | C46 | C47 | 179.6° | 179.7° |
| O45 | C46 | C47 | H471 | 0.0° | 89.8° |
| O45 | C46 | C47 | H472 | 120.0° | 30.1° |
| O45 | C46 | C47 | H473 | 120.0° | 150.1° |
| C46 | C47 | H471 | H472 | 120.0° | 119.9° |
| C46 | C47 | H471 | H473 | 120.0° | 120.1° |
| C46 | C47 | H472 | H473 | 120.0° | 120.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H12 | C12 | C14 | H14 | 0.9° | 0.0° |
| H14 | C14 | C16 | H16 | 0.5° | 0.0° |
| H16 | C16 | C18 | H18 | 0.5° | 0.0° |
| H401 | C40 | H402 | H403 | 120.0° | 120.0° |
| H471 | C47 | H472 | H473 | 120.0° | 120.0° |
