BSP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.40Å | 1.44Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.46Å | Aromatic |
| C5 | BR5 | sing | 1.92Å | 1.96Å | |
| C4 | C3 | sing | 1.39Å | 1.44Å | Aromatic |
| C4 | BR4 | sing | 1.91Å | 1.94Å | |
| C3 | C8 | doub | 1.38Å | 1.43Å | Aromatic |
| C3 | C2 | sing | 1.50Å | 1.55Å | |
| C8 | C7 | sing | 1.38Å | 1.44Å | Aromatic |
| C8 | C9 | sing | 1.45Å | 1.49Å | |
| C7 | C6 | doub | 1.39Å | 1.45Å | Aromatic |
| C7 | BR7 | sing | 1.91Å | 1.96Å | |
| C6 | BR6 | sing | 1.93Å | 1.97Å | |
| C9 | O1 | sing | 1.37Å | 1.38Å | |
| C9 | O9 | doub | 1.21Å | 1.23Å | |
| O1 | C2 | sing | 1.47Å | 1.47Å | |
| C2 | C1' | sing | 1.53Å | 23.30Å | |
| C2 | C1B | sing | 1.53Å | 23.30Å | |
| C1' | C2' | doub | 1.40Å | 0.00Å | Aromatic |
| C1' | C6' | sing | 1.40Å | 0.00Å | Aromatic |
| C2' | C3' | sing | 1.39Å | 0.00Å | Aromatic |
| C2' | H2' | sing | 1.09Å | 0.00Å | |
| C3' | C4' | doub | 1.39Å | 0.00Å | Aromatic |
| C3' | S1' | sing | 1.75Å | 0.00Å | |
| C4' | C5' | sing | 1.39Å | 0.00Å | Aromatic |
| C4' | O4' | sing | 1.36Å | 0.00Å | |
| C5' | C6' | doub | 1.40Å | 0.00Å | Aromatic |
| C5' | H5' | sing | 1.09Å | 0.00Å | |
| C6' | H6' | sing | 1.09Å | 0.00Å | |
| O4' | H4' | sing | 0.97Å | 0.00Å | |
| S1' | OS1 | doub | 1.47Å | 0.00Å | |
| S1' | OS2 | sing | 1.47Å | 0.00Å | |
| S1' | OS3 | doub | 1.47Å | 0.00Å | |
| C1B | C2B | doub | 1.40Å | 0.00Å | Aromatic |
| C1B | C6B | sing | 1.40Å | 0.00Å | Aromatic |
| C2B | C3B | sing | 1.40Å | 0.00Å | Aromatic |
| C2B | H2B | sing | 1.09Å | 0.00Å | |
| C3B | C4B | doub | 1.40Å | 0.00Å | Aromatic |
| C3B | S1B | sing | 1.75Å | 0.00Å | |
| C4B | C5B | sing | 1.39Å | 0.00Å | Aromatic |
| C4B | O4B | sing | 1.36Å | 0.00Å | |
| C5B | C6B | doub | 1.40Å | 0.00Å | Aromatic |
| C5B | H5B | sing | 1.09Å | 0.00Å | |
| C6B | H6B | sing | 1.09Å | 0.00Å | |
| O4B | H4B | sing | 0.97Å | 0.00Å | |
| S1B | OSA | doub | 1.47Å | 0.00Å | |
| S1B | OSB | sing | 1.47Å | 0.00Å | |
| S1B | OSC | doub | 1.47Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 120.0° | 120.6° |
| C4 | C5 | BR5 | 119.1° | 119.1° |
| C5 | C4 | C3 | 119.2° | 118.9° |
| C5 | C4 | BR4 | 122.1° | 122.4° |
| C6 | C5 | BR5 | 120.9° | 120.2° |
| C5 | C6 | C7 | 120.2° | 120.4° |
| C5 | C6 | BR6 | 120.6° | 120.1° |
| C3 | C4 | BR4 | 118.8° | 118.7° |
| C4 | C3 | C8 | 120.7° | 119.4° |
| C4 | C3 | C2 | 131.3° | 130.2° |
| C8 | C3 | C2 | 108.0° | 110.5° |
| C3 | C8 | C7 | 121.0° | 123.2° |
| C3 | C8 | C9 | 108.5° | 109.3° |
| C3 | C2 | O1 | 102.6° | 100.0° |
| C3 | C2 | C1' | 71.1° | 111.4° |
| C3 | C2 | C1B | 71.1° | 117.3° |
| C7 | C8 | C9 | 130.4° | 127.5° |
| C8 | C7 | C6 | 118.8° | 117.5° |
| C8 | C7 | BR7 | 119.5° | 120.5° |
| C8 | C9 | O1 | 107.6° | 105.7° |
| C8 | C9 | O9 | 127.8° | 127.1° |
| C6 | C7 | BR7 | 121.7° | 122.0° |
| C7 | C6 | BR6 | 119.2° | 119.5° |
| O1 | C9 | O9 | 124.6° | 127.2° |
| C9 | O1 | C2 | 113.3° | 114.4° |
| O1 | C2 | C1' | 35.4° | 109.8° |
| O1 | C2 | C1B | 35.4° | 103.8° |
| C1' | C2 | C1B | 0.0° | 113.2° |
| C2 | C1' | C2' | 90.0° | 120.1° |
| C2 | C1' | C6' | 90.0° | 120.1° |
| C2 | C1B | C2B | 90.0° | 120.1° |
| C2 | C1B | C6B | 90.0° | 120.0° |
| C2' | C1' | C6' | 90.0° | 119.8° |
| C1' | C2' | C3' | 90.0° | 120.1° |
| C1' | C2' | H2' | 90.0° | 119.7° |
| C1' | C6' | C5' | 90.0° | 120.1° |
| C1' | C6' | H6' | 90.0° | 120.4° |
| C3' | C2' | H2' | 90.0° | 120.2° |
| C2' | C3' | C4' | 90.0° | 120.0° |
| C2' | C3' | S1' | 90.0° | 119.2° |
| C4' | C3' | S1' | 90.0° | 120.9° |
| C3' | C4' | C5' | 90.0° | 120.0° |
| C3' | C4' | O4' | 90.0° | 121.0° |
| C3' | S1' | OS1 | 90.0° | 105.7° |
| C3' | S1' | OS2 | 90.0° | 103.6° |
| C3' | S1' | OS3 | 90.0° | 103.8° |
| C5' | C4' | O4' | 90.0° | 119.0° |
| C4' | C5' | C6' | 90.0° | 120.0° |
| C4' | C5' | H5' | 90.0° | 120.5° |
| C4' | O4' | H4' | 90.0° | 110.2° |
| C6' | C5' | H5' | 90.0° | 119.5° |
| C5' | C6' | H6' | 90.0° | 119.5° |
| OS1 | S1' | OS2 | 90.0° | 113.8° |
| OS1 | S1' | OS3 | 90.0° | 113.7° |
| OS2 | S1' | OS3 | 90.0° | 114.7° |
| C2B | C1B | C6B | 90.0° | 119.8° |
| C1B | C2B | C3B | 90.0° | 120.1° |
| C1B | C2B | H2B | 90.0° | 119.8° |
| C1B | C6B | C5B | 90.0° | 120.1° |
| C1B | C6B | H6B | 90.0° | 120.5° |
| C3B | C2B | H2B | 90.0° | 120.1° |
| C2B | C3B | C4B | 90.0° | 120.0° |
| C2B | C3B | S1B | 90.0° | 119.1° |
| C4B | C3B | S1B | 90.0° | 120.9° |
| C3B | C4B | C5B | 90.0° | 120.0° |
| C3B | C4B | O4B | 90.0° | 120.9° |
| C3B | S1B | OSA | 90.0° | 105.7° |
| C3B | S1B | OSB | 90.0° | 103.6° |
| C3B | S1B | OSC | 90.0° | 103.7° |
| C5B | C4B | O4B | 90.0° | 119.0° |
| C4B | C5B | C6B | 90.0° | 120.0° |
| C4B | C5B | H5B | 90.0° | 120.4° |
| C4B | O4B | H4B | 90.0° | 110.2° |
| C6B | C5B | H5B | 90.0° | 119.6° |
| C5B | C6B | H6B | 90.0° | 119.5° |
| OSA | S1B | OSB | 90.0° | 113.8° |
| OSA | S1B | OSC | 90.0° | 113.7° |
| OSB | S1B | OSC | 90.0° | 114.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | BR5 | 179.2° | 179.9° |
| C5 | C4 | C3 | BR4 | 179.0° | 179.1° |
| C5 | C4 | C3 | C8 | 1.1° | 1.0° |
| C5 | C4 | C3 | C2 | 179.4° | 179.5° |
| C4 | C5 | C6 | C7 | 0.5° | 0.3° |
| C4 | C5 | C6 | BR6 | 179.8° | 179.6° |
| C6 | C5 | C4 | C3 | 0.9° | 0.4° |
| C6 | C5 | C4 | BR4 | 179.9° | 178.7° |
| C5 | C6 | C7 | C8 | 0.2° | 0.3° |
| C5 | C6 | C7 | BR6 | 179.7° | 179.9° |
| C5 | C6 | C7 | BR7 | 180.0° | 179.8° |
| BR5 | C5 | C4 | C3 | 179.8° | 179.5° |
| BR5 | C5 | C4 | BR4 | 0.8° | 1.4° |
| BR5 | C5 | C6 | C7 | 179.7° | 179.8° |
| BR5 | C5 | C6 | BR6 | 0.6° | 0.3° |
| C4 | C3 | C8 | C2 | 179.5° | 178.7° |
| C4 | C3 | C8 | C7 | 0.9° | 1.0° |
| C4 | C3 | C8 | C9 | 179.9° | 177.7° |
| C4 | C3 | C2 | O1 | 179.5° | 175.9° |
| C4 | C3 | C2 | C1' | 164.2° | 59.8° |
| C4 | C3 | C2 | C1B | 164.2° | 72.8° |
| BR4 | C4 | C3 | C8 | 179.8° | 178.1° |
| BR4 | C4 | C3 | C2 | 0.4° | 0.3° |
| C3 | C8 | C7 | C9 | 178.8° | 178.5° |
| C3 | C8 | C7 | C6 | 0.4° | 0.4° |
| C3 | C8 | C7 | BR7 | 179.7° | 179.5° |
| C3 | C8 | C9 | O1 | 0.9° | 1.3° |
| C3 | C8 | C9 | O9 | 179.9° | 179.7° |
| C8 | C3 | C2 | O1 | 0.0° | 2.7° |
| C8 | C3 | C2 | C1' | 16.3° | 118.7° |
| C8 | C3 | C2 | C1B | 16.3° | 108.6° |
| C2 | C3 | C8 | C7 | 179.6° | 179.8° |
| C2 | C3 | C8 | C9 | 0.5° | 1.0° |
| C3 | C2 | O1 | C9 | 0.6° | 3.6° |
| C3 | C2 | O1 | C1' | 27.4° | 117.2° |
| C3 | C2 | O1 | C1B | 27.4° | 121.5° |
| C3 | C2 | C1' | C1B | 90.0° | 134.7° |
| C3 | C2 | C1' | C2' | 90.0° | 104.7° |
| C3 | C2 | C1' | C6' | 90.0° | 75.3° |
| C3 | C2 | C1B | C2B | 90.0° | 11.9° |
| C3 | C2 | C1B | C6B | 90.0° | 168.1° |
| C8 | C7 | C6 | BR7 | 179.9° | 179.9° |
| C8 | C7 | C6 | BR6 | 179.9° | 179.6° |
| C7 | C8 | C9 | O1 | 179.8° | 177.4° |
| C7 | C8 | C9 | O9 | 1.2° | 1.7° |
| C9 | C8 | C7 | C6 | 179.2° | 178.2° |
| C9 | C8 | C7 | BR7 | 0.9° | 2.0° |
| C8 | C9 | O1 | O9 | 179.0° | 179.1° |
| C8 | C9 | O1 | C2 | 0.9° | 3.2° |
| BR7 | C7 | C6 | BR6 | 0.2° | 0.3° |
| C9 | O1 | C2 | C1' | 26.8° | 120.8° |
| C9 | O1 | C2 | C1B | 26.8° | 117.8° |
| O9 | C9 | O1 | C2 | 179.9° | 177.7° |
| O1 | C2 | C1' | C1B | 90.0° | 115.5° |
| O1 | C2 | C1' | C2' | 90.0° | 145.4° |
| O1 | C2 | C1' | C6' | 90.0° | 34.5° |
| O1 | C2 | C1B | C2B | 90.0° | 121.0° |
| O1 | C2 | C1B | C6B | 90.0° | 59.0° |
| C2 | C1' | C2' | C6' | 90.0° | 180.0° |
| C2 | C1' | C2' | C3' | 90.0° | 180.0° |
| C2 | C1' | C2' | H2' | 90.0° | 0.0° |
| C2 | C1' | C6' | C5' | 90.0° | 180.0° |
| C2 | C1' | C6' | H6' | 90.0° | 0.1° |
| C1' | C2 | C1B | C2B | 90.0° | 120.0° |
| C1' | C2 | C1B | C6B | 90.0° | 60.0° |
| C1B | C2 | C1' | C2' | 90.0° | 30.0° |
| C1B | C2 | C1' | C6' | 90.0° | 150.0° |
| C2 | C1B | C2B | C6B | 90.0° | 180.0° |
| C2 | C1B | C2B | C3B | 90.0° | 180.0° |
| C2 | C1B | C2B | H2B | 90.0° | 0.0° |
| C2 | C1B | C6B | C5B | 90.0° | 180.0° |
| C2 | C1B | C6B | H6B | 90.0° | 0.1° |
| C1' | C2' | C3' | H2' | 90.0° | 180.0° |
| C1' | C2' | C3' | C4' | 90.0° | 0.0° |
| C1' | C2' | C3' | S1' | 90.0° | 180.0° |
| C2' | C1' | C6' | C5' | 90.0° | 0.0° |
| C2' | C1' | C6' | H6' | 90.0° | 179.9° |
| C6' | C1' | C2' | C3' | 90.0° | 0.0° |
| C6' | C1' | C2' | H2' | 90.0° | 180.0° |
| C1' | C6' | C5' | C4' | 90.0° | 0.0° |
| C1' | C6' | C5' | H6' | 90.0° | 179.9° |
| C1' | C6' | C5' | H5' | 90.0° | 180.0° |
| C2' | C3' | C4' | S1' | 90.0° | 180.0° |
| C2' | C3' | C4' | C5' | 90.0° | 0.0° |
| C2' | C3' | C4' | O4' | 90.0° | 180.0° |
| C2' | C3' | S1' | OS1 | 90.0° | 9.9° |
| C2' | C3' | S1' | OS2 | 90.0° | 110.0° |
| C2' | C3' | S1' | OS3 | 90.0° | 129.9° |
| H2' | C2' | C3' | C4' | 90.0° | 180.0° |
| H2' | C2' | C3' | S1' | 90.0° | 0.0° |
| C3' | C4' | C5' | O4' | 90.0° | 180.0° |
| C3' | C4' | C5' | C6' | 90.0° | 0.0° |
| C3' | C4' | C5' | H5' | 90.0° | 180.0° |
| C3' | C4' | O4' | H4' | 90.0° | 71.5° |
| C4' | C3' | S1' | OS1 | 90.0° | 170.0° |
| C4' | C3' | S1' | OS2 | 90.0° | 70.0° |
| C4' | C3' | S1' | OS3 | 90.0° | 50.1° |
| S1' | C3' | C4' | C5' | 90.0° | 179.9° |
| S1' | C3' | C4' | O4' | 90.0° | 0.0° |
| C3' | S1' | OS1 | OS2 | 90.0° | 113.0° |
| C3' | S1' | OS1 | OS3 | 90.0° | 113.2° |
| C3' | S1' | OS2 | OS3 | 90.0° | 112.4° |
| C4' | C5' | C6' | H5' | 90.0° | 179.9° |
| C4' | C5' | C6' | H6' | 90.0° | 179.9° |
| C5' | C4' | O4' | H4' | 90.0° | 108.5° |
| O4' | C4' | C5' | C6' | 90.0° | 180.0° |
| O4' | C4' | C5' | H5' | 90.0° | 0.0° |
| H5' | C5' | C6' | H6' | 90.0° | 0.0° |
| OS1 | S1' | OS2 | OS3 | 90.0° | 133.3° |
| C1B | C2B | C3B | H2B | 90.0° | 180.0° |
| C1B | C2B | C3B | C4B | 90.0° | 0.0° |
| C1B | C2B | C3B | S1B | 90.0° | 180.0° |
| C2B | C1B | C6B | C5B | 90.0° | 0.0° |
| C2B | C1B | C6B | H6B | 90.0° | 180.0° |
| C6B | C1B | C2B | C3B | 90.0° | 0.0° |
| C6B | C1B | C2B | H2B | 90.0° | 180.0° |
| C1B | C6B | C5B | C4B | 90.0° | 0.0° |
| C1B | C6B | C5B | H6B | 90.0° | 180.0° |
| C1B | C6B | C5B | H5B | 90.0° | 180.0° |
| C2B | C3B | C4B | S1B | 90.0° | 180.0° |
| C2B | C3B | C4B | C5B | 90.0° | 0.1° |
| C2B | C3B | C4B | O4B | 90.0° | 180.0° |
| C2B | C3B | S1B | OSA | 90.0° | 9.9° |
| C2B | C3B | S1B | OSB | 90.0° | 110.0° |
| C2B | C3B | S1B | OSC | 90.0° | 129.9° |
| H2B | C2B | C3B | C4B | 90.0° | 180.0° |
| H2B | C2B | C3B | S1B | 90.0° | 0.0° |
| C3B | C4B | C5B | O4B | 90.0° | 180.0° |
| C3B | C4B | C5B | C6B | 90.0° | 0.1° |
| C3B | C4B | C5B | H5B | 90.0° | 180.0° |
| C3B | C4B | O4B | H4B | 90.0° | 38.4° |
| C4B | C3B | S1B | OSA | 90.0° | 170.1° |
| C4B | C3B | S1B | OSB | 90.0° | 70.0° |
| C4B | C3B | S1B | OSC | 90.0° | 50.1° |
| S1B | C3B | C4B | C5B | 90.0° | 179.9° |
| S1B | C3B | C4B | O4B | 90.0° | 0.0° |
| C3B | S1B | OSA | OSB | 90.0° | 113.0° |
| C3B | S1B | OSA | OSC | 90.0° | 113.1° |
| C3B | S1B | OSB | OSC | 90.0° | 112.4° |
| C4B | C5B | C6B | H5B | 90.0° | 180.0° |
| C4B | C5B | C6B | H6B | 90.0° | 179.9° |
| C5B | C4B | O4B | H4B | 90.0° | 141.7° |
| O4B | C4B | C5B | C6B | 90.0° | 180.0° |
| O4B | C4B | C5B | H5B | 90.0° | 0.0° |
| H5B | C5B | C6B | H6B | 90.0° | 0.0° |
| OSA | S1B | OSB | OSC | 90.0° | 133.4° |
