TSJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAU | CAF | sing | 1.51Å | 1.40Å | |
| CAF | CAG | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAE | sing | 1.38Å | 1.40Å | Aromatic |
| CAG | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | CAJ | doub | 1.39Å | 1.39Å | Aromatic |
| F2 | CAV | sing | 1.40Å | 1.33Å | |
| CAH | CAV | sing | 1.51Å | 1.40Å | |
| CAH | CAI | doub | 1.38Å | 1.40Å | Aromatic |
| CAJ | CAI | sing | 1.39Å | 1.39Å | Aromatic |
| CAJ | CAK | sing | 1.49Å | 1.34Å | |
| F1 | CAV | sing | 1.40Å | 1.32Å | |
| CAV | F3 | sing | 1.40Å | 1.30Å | |
| NAL | CAK | doub | 1.32Å | 1.32Å | Aromatic |
| NAL | NAM | sing | 1.40Å | 1.33Å | Aromatic |
| CAK | CAO | sing | 1.41Å | 1.34Å | Aromatic |
| NAM | CAN | sing | 1.36Å | 1.33Å | Aromatic |
| CAO | CAN | doub | 1.36Å | 1.34Å | Aromatic |
| CAN | NAP | sing | 1.39Å | 1.35Å | |
| NAP | CAQ | sing | 1.35Å | 1.35Å | |
| CAQ | OAR | doub | 1.22Å | 1.23Å | |
| CAQ | C4 | sing | 1.48Å | 1.40Å | |
| C7 | C5 | sing | 1.51Å | 1.39Å | |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.40Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C8 | sing | 1.48Å | 1.39Å | |
| C8 | O1 | doub | 1.21Å | 1.25Å | |
| C8 | O2 | sing | 1.35Å | 1.25Å | |
| CAI | H1 | sing | 1.08Å | 1.08Å | |
| CAG | H2 | sing | 1.08Å | 1.08Å | |
| CAU | H3 | sing | 1.09Å | 1.10Å | |
| CAU | H4 | sing | 1.09Å | 1.10Å | |
| CAU | H5 | sing | 1.09Å | 1.10Å | |
| CAE | H6 | sing | 1.08Å | 1.08Å | |
| CAO | H7 | sing | 1.08Å | 1.08Å | |
| NAP | H9 | sing | 0.97Å | 1.00Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| O2 | H12 | sing | 0.97Å | 0.95Å | |
| C6 | H13 | sing | 1.08Å | 1.08Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| NAM | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAU | CAF | CAG | 120.4° | 119.9° |
| CAU | CAF | CAE | 120.3° | 119.9° |
| CAF | CAU | H3 | 109.5° | 109.4° |
| CAF | CAU | H4 | 109.5° | 109.4° |
| CAF | CAU | H5 | 109.5° | 109.4° |
| CAG | CAF | CAE | 119.4° | 120.2° |
| CAF | CAG | CAH | 119.9° | 120.2° |
| CAF | CAG | H2 | 120.0° | 119.9° |
| CAF | CAE | CAJ | 121.1° | 119.8° |
| CAF | CAE | H6 | 119.4° | 120.1° |
| CAG | CAH | CAV | 120.0° | 120.0° |
| CAG | CAH | CAI | 120.2° | 120.1° |
| CAH | CAG | H2 | 120.0° | 119.8° |
| CAE | CAJ | CAI | 119.0° | 119.8° |
| CAE | CAJ | CAK | 119.1° | 120.1° |
| CAJ | CAE | H6 | 119.4° | 120.1° |
| F2 | CAV | CAH | 110.6° | 109.5° |
| F2 | CAV | F1 | 110.2° | 109.5° |
| F2 | CAV | F3 | 108.1° | 109.5° |
| CAV | CAH | CAI | 119.8° | 119.9° |
| CAH | CAV | F1 | 110.1° | 109.4° |
| CAH | CAV | F3 | 109.2° | 109.4° |
| CAH | CAI | CAJ | 120.3° | 119.9° |
| CAH | CAI | H1 | 119.8° | 120.1° |
| CAI | CAJ | CAK | 121.8° | 120.1° |
| CAJ | CAI | H1 | 119.8° | 120.1° |
| CAJ | CAK | NAL | 122.0° | 125.9° |
| CAJ | CAK | CAO | 128.6° | 125.9° |
| F1 | CAV | F3 | 108.7° | 109.5° |
| CAK | NAL | NAM | 107.3° | 108.3° |
| NAL | CAK | CAO | 109.4° | 108.2° |
| NAL | NAM | CAN | 108.3° | 108.0° |
| NAL | NAM | H8 | 125.8° | 125.9° |
| CAK | CAO | CAN | 106.3° | 107.8° |
| CAK | CAO | H7 | 126.8° | 126.1° |
| NAM | CAN | CAO | 108.4° | 107.7° |
| NAM | CAN | NAP | 120.3° | 126.1° |
| CAN | NAM | H8 | 125.9° | 126.1° |
| CAO | CAN | NAP | 130.8° | 126.1° |
| CAN | CAO | H7 | 126.9° | 126.1° |
| CAN | NAP | CAQ | 123.4° | 120.0° |
| CAN | NAP | H9 | 118.3° | 120.0° |
| NAP | CAQ | OAR | 123.4° | 120.0° |
| NAP | CAQ | C4 | 114.6° | 120.0° |
| CAQ | NAP | H9 | 118.3° | 120.0° |
| OAR | CAQ | C4 | 120.1° | 120.0° |
| CAQ | C4 | C5 | 125.3° | 120.0° |
| CAQ | C4 | C3 | 115.8° | 120.0° |
| C7 | C5 | C4 | 122.3° | 120.0° |
| C7 | C5 | C6 | 116.1° | 120.0° |
| C5 | C7 | H14 | 109.5° | 109.5° |
| C5 | C7 | H15 | 109.5° | 109.4° |
| C5 | C7 | H16 | 109.5° | 109.5° |
| C5 | C4 | C3 | 116.4° | 120.0° |
| C4 | C5 | C6 | 120.4° | 120.0° |
| C4 | C3 | C2 | 122.3° | 120.0° |
| C4 | C3 | H10 | 118.8° | 120.0° |
| C5 | C6 | C1 | 121.4° | 120.0° |
| C5 | C6 | H13 | 119.3° | 120.0° |
| C3 | C2 | C1 | 119.6° | 120.0° |
| C2 | C3 | H10 | 118.9° | 120.0° |
| C3 | C2 | H11 | 120.2° | 120.0° |
| C6 | C1 | C2 | 118.6° | 120.0° |
| C6 | C1 | C8 | 119.6° | 120.0° |
| C1 | C6 | H13 | 119.3° | 120.0° |
| C2 | C1 | C8 | 121.7° | 120.0° |
| C1 | C2 | H11 | 120.2° | 120.0° |
| C1 | C8 | O1 | 120.0° | 120.0° |
| C1 | C8 | O2 | 120.4° | 120.0° |
| O1 | C8 | O2 | 119.4° | 120.0° |
| C8 | O2 | H12 | 109.5° | 117.0° |
| H3 | CAU | H4 | 109.5° | 109.5° |
| H3 | CAU | H5 | 109.5° | 109.5° |
| H4 | CAU | H5 | 109.5° | 109.5° |
| H14 | C7 | H15 | 109.5° | 109.5° |
| H14 | C7 | H16 | 109.4° | 109.5° |
| H15 | C7 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAU | CAF | CAG | CAE | 180.0° | 180.0° |
| CAU | CAF | CAG | CAH | 179.9° | 180.0° |
| CAU | CAF | CAE | CAJ | 179.8° | 179.7° |
| CAU | CAF | CAG | H2 | 0.2° | 0.0° |
| CAF | CAU | H3 | H4 | 120.0° | 120.0° |
| CAF | CAU | H3 | H5 | 120.0° | 119.9° |
| CAF | CAU | H4 | H5 | 120.0° | 119.9° |
| CAU | CAF | CAE | H6 | 0.2° | 0.0° |
| CAF | CAG | CAH | H2 | 180.0° | 179.9° |
| CAG | CAF | CAE | CAJ | 0.2° | 0.3° |
| CAF | CAG | CAH | CAV | 179.5° | 180.0° |
| CAF | CAG | CAH | CAI | 0.6° | 0.2° |
| CAG | CAF | CAU | H3 | 90.0° | 90.0° |
| CAG | CAF | CAU | H4 | 150.0° | 150.0° |
| CAG | CAF | CAU | H5 | 30.0° | 30.0° |
| CAG | CAF | CAE | H6 | 179.8° | 180.0° |
| CAE | CAF | CAG | CAH | 0.1° | 0.0° |
| CAF | CAE | CAJ | H6 | 180.0° | 179.7° |
| CAF | CAE | CAJ | CAI | 0.0° | 0.3° |
| CAF | CAE | CAJ | CAK | 179.0° | 180.0° |
| CAE | CAF | CAG | H2 | 179.8° | 180.0° |
| CAE | CAF | CAU | H3 | 90.0° | 90.0° |
| CAE | CAF | CAU | H4 | 30.0° | 30.0° |
| CAE | CAF | CAU | H5 | 150.0° | 150.0° |
| CAG | CAH | CAV | F2 | 10.0° | 149.8° |
| CAG | CAH | CAV | CAI | 179.9° | 179.8° |
| CAG | CAH | CAI | CAJ | 0.8° | 0.2° |
| CAG | CAH | CAV | F1 | 132.0° | 90.2° |
| CAG | CAH | CAV | F3 | 108.7° | 29.8° |
| CAG | CAH | CAI | H1 | 179.3° | 179.8° |
| CAE | CAJ | CAI | CAH | 0.4° | 0.1° |
| CAE | CAJ | CAI | CAK | 178.9° | 179.7° |
| CAE | CAJ | CAK | NAL | 2.6° | 0.2° |
| CAE | CAJ | CAK | CAO | 175.9° | 180.0° |
| CAE | CAJ | CAI | H1 | 179.6° | 180.0° |
| F2 | CAV | CAH | F1 | 122.0° | 120.0° |
| F2 | CAV | CAH | F3 | 118.7° | 120.0° |
| F2 | CAV | CAH | CAI | 169.9° | 30.0° |
| F2 | CAV | F1 | F3 | 118.3° | 120.0° |
| CAV | CAH | CAI | CAJ | 179.3° | 180.0° |
| CAH | CAV | F1 | F3 | 119.5° | 120.0° |
| CAV | CAH | CAI | H1 | 0.6° | 0.0° |
| CAV | CAH | CAG | H2 | 0.5° | 0.1° |
| CAH | CAI | CAJ | H1 | 180.0° | 180.0° |
| CAH | CAI | CAJ | CAK | 178.5° | 179.8° |
| CAI | CAH | CAV | F1 | 47.9° | 90.0° |
| CAI | CAH | CAV | F3 | 71.4° | 150.0° |
| CAI | CAH | CAG | H2 | 179.4° | 179.7° |
| CAI | CAJ | CAK | NAL | 176.3° | 179.9° |
| CAI | CAJ | CAK | CAO | 5.2° | 0.3° |
| CAI | CAJ | CAE | H6 | 180.0° | 180.0° |
| CAJ | CAK | NAL | CAO | 178.7° | 179.8° |
| CAJ | CAK | NAL | NAM | 178.3° | 180.0° |
| CAJ | CAK | CAO | CAN | 176.3° | 180.0° |
| CAK | CAJ | CAI | H1 | 1.5° | 0.3° |
| CAK | CAJ | CAE | H6 | 1.0° | 0.3° |
| CAJ | CAK | CAO | H7 | 3.7° | 0.1° |
| CAK | NAL | NAM | CAN | 0.3° | 0.1° |
| NAL | CAK | CAO | CAN | 5.1° | 0.2° |
| NAL | CAK | CAO | H7 | 174.9° | 179.8° |
| CAK | NAL | NAM | H8 | 179.8° | 180.0° |
| NAM | NAL | CAK | CAO | 3.0° | 0.2° |
| NAL | NAM | CAN | H8 | 180.0° | 179.9° |
| NAL | NAM | CAN | CAO | 3.4° | 0.0° |
| NAL | NAM | CAN | NAP | 176.7° | 179.9° |
| CAK | CAO | CAN | NAM | 5.2° | 0.1° |
| CAK | CAO | CAN | H7 | 180.0° | 179.9° |
| CAK | CAO | CAN | NAP | 177.5° | 180.0° |
| NAM | CAN | CAO | NAP | 172.4° | 179.9° |
| NAM | CAN | NAP | CAQ | 170.8° | 179.8° |
| NAM | CAN | CAO | H7 | 174.8° | 179.8° |
| NAM | CAN | NAP | H9 | 9.2° | 0.2° |
| CAO | CAN | NAP | CAQ | 0.8° | 0.0° |
| CAO | CAN | NAP | H9 | 179.2° | 179.9° |
| CAO | CAN | NAM | H8 | 176.6° | 179.9° |
| CAN | NAP | CAQ | H9 | 180.0° | 179.9° |
| CAN | NAP | CAQ | OAR | 15.9° | 0.0° |
| CAN | NAP | CAQ | C4 | 180.0° | 180.0° |
| NAP | CAN | CAO | H7 | 2.5° | 0.0° |
| NAP | CAN | NAM | H8 | 3.3° | 0.0° |
| NAP | CAQ | OAR | C4 | 163.2° | 180.0° |
| NAP | CAQ | C4 | C5 | 163.8° | 173.5° |
| NAP | CAQ | C4 | C3 | 34.9° | 6.3° |
| OAR | CAQ | C4 | C5 | 31.6° | 6.5° |
| OAR | CAQ | C4 | C3 | 129.7° | 173.7° |
| OAR | CAQ | NAP | H9 | 164.1° | 179.9° |
| CAQ | C4 | C5 | C7 | 18.1° | 0.0° |
| CAQ | C4 | C5 | C3 | 161.2° | 179.7° |
| CAQ | C4 | C5 | C6 | 174.9° | 179.8° |
| CAQ | C4 | C3 | C2 | 173.5° | 180.0° |
| C4 | CAQ | NAP | H9 | 0.0° | 0.0° |
| CAQ | C4 | C3 | H10 | 6.5° | 0.0° |
| C7 | C5 | C4 | C6 | 167.0° | 179.8° |
| C7 | C5 | C4 | C3 | 179.3° | 179.7° |
| C7 | C5 | C6 | C1 | 176.9° | 179.8° |
| C7 | C5 | C6 | H13 | 3.1° | 0.0° |
| C5 | C7 | H14 | H15 | 120.0° | 120.0° |
| C5 | C7 | H14 | H16 | 120.0° | 120.0° |
| C5 | C7 | H15 | H16 | 120.0° | 120.0° |
| C5 | C4 | C3 | C2 | 10.5° | 0.2° |
| C4 | C5 | C6 | C1 | 9.2° | 0.4° |
| C5 | C4 | C3 | H10 | 169.5° | 179.7° |
| C4 | C5 | C6 | H13 | 170.8° | 179.7° |
| C4 | C5 | C7 | H14 | 97.0° | 83.4° |
| C4 | C5 | C7 | H15 | 143.0° | 156.6° |
| C4 | C5 | C7 | H16 | 23.0° | 36.6° |
| C3 | C4 | C5 | C6 | 13.7° | 0.5° |
| C4 | C3 | C2 | H10 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 2.4° | 0.0° |
| C4 | C3 | C2 | H11 | 177.6° | 179.9° |
| C5 | C6 | C1 | H13 | 180.0° | 179.8° |
| C5 | C6 | C1 | C2 | 0.6° | 0.1° |
| C5 | C6 | C1 | C8 | 176.5° | 179.7° |
| C6 | C5 | C7 | H14 | 95.5° | 96.4° |
| C6 | C5 | C7 | H15 | 24.5° | 23.6° |
| C6 | C5 | C7 | H16 | 144.5° | 143.6° |
| C3 | C2 | C1 | C6 | 2.8° | 0.1° |
| C3 | C2 | C1 | H11 | 180.0° | 179.9° |
| C3 | C2 | C1 | C8 | 179.8° | 180.0° |
| C6 | C1 | C2 | C8 | 177.0° | 179.9° |
| C6 | C1 | C8 | O1 | 11.4° | 0.1° |
| C6 | C1 | C8 | O2 | 173.9° | 180.0° |
| C6 | C1 | C2 | H11 | 177.2° | 180.0° |
| C2 | C1 | C8 | O1 | 171.6° | 180.0° |
| C2 | C1 | C8 | O2 | 3.0° | 0.1° |
| C1 | C2 | C3 | H10 | 177.6° | 180.0° |
| C2 | C1 | C6 | H13 | 179.4° | 180.0° |
| C1 | C8 | O1 | O2 | 174.7° | 179.9° |
| C8 | C1 | C2 | H11 | 0.3° | 0.1° |
| C1 | C8 | O2 | H12 | 174.7° | 180.0° |
| C8 | C1 | C6 | H13 | 3.5° | 0.1° |
| O1 | C8 | O2 | H12 | 0.0° | 0.1° |
| H3 | CAU | H4 | H5 | 120.0° | 120.1° |
| H10 | C3 | C2 | H11 | 2.4° | 0.1° |
| H14 | C7 | H15 | H16 | 119.9° | 120.0° |
