TTY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAB | CAJ | doub | 1.21Å | 1.27Å | |
| CAF | CAE | sing | 1.53Å | 1.50Å | |
| CAF | CAJ | sing | 1.52Å | 1.44Å | |
| CAE | CAG | sing | 1.53Å | 1.57Å | |
| CAJ | CAM | sing | 1.47Å | 1.41Å | |
| CAM | CAL | doub | 1.37Å | 1.38Å | Aromatic |
| CAM | CAK | sing | 1.46Å | 1.38Å | Aromatic |
| CAG | CAL | sing | 1.51Å | 1.44Å | |
| OAC | CAI | doub | 1.22Å | 1.23Å | |
| CAI | CAK | sing | 1.47Å | 1.40Å | |
| CAI | OAA | sing | 1.35Å | 1.30Å | |
| CAL | OAH | sing | 1.33Å | 1.29Å | Aromatic |
| CAK | CAD | doub | 1.37Å | 1.36Å | Aromatic |
| OAH | CAD | sing | 1.34Å | 1.52Å | Aromatic |
| OAA | H1 | sing | 0.97Å | 0.95Å | |
| CAF | H2 | sing | 1.09Å | 1.10Å | |
| CAF | H3 | sing | 1.09Å | 1.10Å | |
| CAE | H4 | sing | 1.09Å | 1.10Å | |
| CAE | H5 | sing | 1.09Å | 1.10Å | |
| CAG | H6 | sing | 1.09Å | 1.10Å | |
| CAG | H7 | sing | 1.09Å | 1.10Å | |
| CAD | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAB | CAJ | CAF | 117.6° | 122.4° |
| OAB | CAJ | CAM | 121.8° | 122.5° |
| CAE | CAF | CAJ | 110.8° | 108.2° |
| CAF | CAE | CAG | 106.2° | 110.6° |
| CAE | CAF | H2 | 109.1° | 109.7° |
| CAE | CAF | H3 | 109.2° | 109.7° |
| CAF | CAE | H4 | 110.3° | 109.3° |
| CAF | CAE | H5 | 110.3° | 109.2° |
| CAF | CAJ | CAM | 120.5° | 115.2° |
| CAJ | CAF | H2 | 109.2° | 109.7° |
| CAJ | CAF | H3 | 109.1° | 109.7° |
| CAE | CAG | CAL | 111.3° | 109.3° |
| CAG | CAE | H4 | 110.3° | 109.3° |
| CAG | CAE | H5 | 110.3° | 109.2° |
| CAE | CAG | H6 | 109.0° | 109.5° |
| CAE | CAG | H7 | 109.1° | 109.5° |
| CAJ | CAM | CAL | 115.9° | 122.4° |
| CAJ | CAM | CAK | 135.3° | 131.2° |
| CAL | CAM | CAK | 108.4° | 106.4° |
| CAM | CAL | CAG | 125.7° | 122.7° |
| CAM | CAL | OAH | 110.0° | 108.1° |
| CAM | CAK | CAI | 134.7° | 127.4° |
| CAM | CAK | CAD | 109.8° | 105.1° |
| CAG | CAL | OAH | 124.3° | 129.2° |
| CAL | CAG | H6 | 109.0° | 109.5° |
| CAL | CAG | H7 | 109.0° | 109.5° |
| OAC | CAI | CAK | 121.9° | 120.0° |
| OAC | CAI | OAA | 116.2° | 120.1° |
| CAK | CAI | OAA | 121.5° | 120.0° |
| CAI | CAK | CAD | 115.4° | 127.5° |
| CAI | OAA | H1 | 109.5° | 116.9° |
| CAL | OAH | CAD | 108.4° | 111.4° |
| CAK | CAD | OAH | 103.1° | 109.0° |
| CAK | CAD | H8 | 128.4° | 125.5° |
| OAH | CAD | H8 | 128.4° | 125.5° |
| H2 | CAF | H3 | 109.5° | 109.8° |
| H4 | CAE | H5 | 109.5° | 109.2° |
| H6 | CAG | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAB | CAJ | CAF | CAE | 136.2° | 138.0° |
| OAB | CAJ | CAF | CAM | 178.0° | 180.0° |
| OAB | CAJ | CAM | CAL | 166.3° | 168.9° |
| OAB | CAJ | CAM | CAK | 5.2° | 11.3° |
| OAB | CAJ | CAF | H2 | 103.6° | 18.3° |
| OAB | CAJ | CAF | H3 | 16.0° | 102.4° |
| CAE | CAF | CAJ | H2 | 120.2° | 119.7° |
| CAE | CAF | CAJ | H3 | 120.2° | 119.7° |
| CAF | CAE | CAG | H4 | 119.5° | 120.4° |
| CAF | CAE | CAG | H5 | 119.5° | 120.3° |
| CAE | CAF | CAJ | CAM | 45.8° | 42.0° |
| CAF | CAE | CAG | CAL | 49.4° | 52.7° |
| CAE | CAF | H2 | H3 | 119.4° | 120.6° |
| CAF | CAE | H4 | H5 | 121.5° | 119.4° |
| CAF | CAE | CAG | H6 | 169.6° | 172.6° |
| CAF | CAE | CAG | H7 | 70.9° | 67.3° |
| CAJ | CAF | CAE | CAG | 60.0° | 64.2° |
| CAF | CAJ | CAM | CAL | 15.8° | 11.1° |
| CAF | CAJ | CAM | CAK | 172.8° | 168.7° |
| CAJ | CAF | H2 | H3 | 119.4° | 120.6° |
| CAJ | CAF | CAE | H4 | 59.5° | 56.1° |
| CAJ | CAF | CAE | H5 | 179.5° | 175.6° |
| CAE | CAG | CAL | CAM | 23.9° | 20.7° |
| CAE | CAG | CAL | H6 | 120.3° | 119.9° |
| CAE | CAG | CAL | H7 | 120.3° | 120.0° |
| CAE | CAG | CAL | OAH | 156.1° | 159.3° |
| CAG | CAE | CAF | H2 | 60.2° | 176.1° |
| CAG | CAE | CAF | H3 | 179.8° | 55.4° |
| CAG | CAE | H4 | H5 | 121.5° | 119.4° |
| CAE | CAG | H6 | H7 | 119.2° | 120.1° |
| CAJ | CAM | CAL | CAK | 173.6° | 179.8° |
| CAJ | CAM | CAL | CAG | 5.3° | 0.2° |
| CAJ | CAM | CAK | CAI | 8.1° | 0.3° |
| CAJ | CAM | CAL | OAH | 174.7° | 179.8° |
| CAJ | CAM | CAK | CAD | 176.0° | 179.5° |
| CAM | CAJ | CAF | H2 | 74.4° | 161.7° |
| CAM | CAJ | CAF | H3 | 166.0° | 77.6° |
| CAM | CAL | CAG | OAH | 180.0° | 180.0° |
| CAL | CAM | CAK | CAI | 180.0° | 179.9° |
| CAL | CAM | CAK | CAD | 4.2° | 0.3° |
| CAM | CAL | OAH | CAD | 2.2° | 0.2° |
| CAM | CAL | CAG | H6 | 144.2° | 140.6° |
| CAM | CAL | CAG | H7 | 96.4° | 99.3° |
| CAK | CAM | CAL | CAG | 179.0° | 179.9° |
| CAM | CAK | CAI | OAC | 28.7° | 0.2° |
| CAM | CAK | CAI | CAD | 175.7° | 179.8° |
| CAM | CAK | CAI | OAA | 157.9° | 179.7° |
| CAK | CAM | CAL | OAH | 1.0° | 0.1° |
| CAM | CAK | CAD | OAH | 5.1° | 0.4° |
| CAM | CAK | CAD | H8 | 174.9° | 179.7° |
| CAG | CAL | OAH | CAD | 177.9° | 179.8° |
| CAL | CAG | CAE | H4 | 70.1° | 67.7° |
| CAL | CAG | CAE | H5 | 168.8° | 173.0° |
| CAL | CAG | H6 | H7 | 119.2° | 120.1° |
| OAC | CAI | CAK | OAA | 173.3° | 179.9° |
| OAC | CAI | CAK | CAD | 147.0° | 180.0° |
| OAC | CAI | OAA | H1 | 0.0° | 0.0° |
| CAI | CAK | CAD | OAH | 178.2° | 179.8° |
| CAK | CAI | OAA | H1 | 173.6° | 179.9° |
| CAI | CAK | CAD | H8 | 1.8° | 0.1° |
| OAA | CAI | CAK | CAD | 26.4° | 0.1° |
| CAL | OAH | CAD | CAK | 4.5° | 0.4° |
| OAH | CAL | CAG | H6 | 35.8° | 39.4° |
| OAH | CAL | CAG | H7 | 83.6° | 80.7° |
| CAL | OAH | CAD | H8 | 175.5° | 179.7° |
| CAK | CAD | OAH | H8 | 180.0° | 179.9° |
| H2 | CAF | CAE | H4 | 179.7° | 63.6° |
| H2 | CAF | CAE | H5 | 59.3° | 55.8° |
| H3 | CAF | CAE | H4 | 60.7° | 175.8° |
| H3 | CAF | CAE | H5 | 60.3° | 64.8° |
| H4 | CAE | CAG | H6 | 50.1° | 52.2° |
| H4 | CAE | CAG | H7 | 169.6° | 172.3° |
| H5 | CAE | CAG | H6 | 70.9° | 67.1° |
| H5 | CAE | CAG | H7 | 48.6° | 52.9° |
