TH9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAK | sing | 1.53Å | 1.54Å | |
| OAB | CAU | doub | 1.21Å | 1.22Å | |
| CAF | CAV | sing | 1.47Å | 1.50Å | |
| CAF | CAW | doub | 1.35Å | 1.53Å | |
| CAG | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | CAI | sing | 1.38Å | 1.39Å | Aromatic |
| CAH | CAX | sing | 1.38Å | 1.39Å | Aromatic |
| CAI | CAY | doub | 1.39Å | 1.40Å | Aromatic |
| CAL | CAK | sing | 1.53Å | 1.54Å | |
| CAL | CAM | sing | 1.53Å | 1.54Å | |
| CAM | CAN | sing | 1.53Å | 1.55Å | |
| CAP | CAO | sing | 1.53Å | 1.56Å | |
| CAQ | CAN | sing | 1.53Å | 1.54Å | |
| CAR | CAO | sing | 1.53Å | 1.56Å | |
| NAS | CAP | sing | 1.47Å | 1.47Å | |
| NAS | CAV | sing | 1.35Å | 1.33Å | |
| OAT | CAQ | sing | 1.43Å | 1.44Å | |
| CAU | OAD | sing | 1.35Å | 1.27Å | |
| CAU | CAW | sing | 1.48Å | 1.46Å | |
| CAV | OAC | doub | 1.22Å | 1.22Å | |
| CAW | OAE | sing | 1.35Å | 1.35Å | |
| CAX | CAJ | doub | 1.38Å | 1.40Å | Aromatic |
| CAX | CAR | sing | 1.51Å | 1.41Å | |
| CAY | CAJ | sing | 1.39Å | 1.41Å | Aromatic |
| CAY | OAT | sing | 1.36Å | 1.37Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| OAD | H4 | sing | 0.97Å | 0.95Å | |
| OAE | H5 | sing | 0.97Å | 0.95Å | |
| CAF | H6 | sing | 1.08Å | 1.08Å | |
| CAG | H7 | sing | 1.08Å | 1.08Å | |
| CAH | H8 | sing | 1.08Å | 1.08Å | |
| CAI | H9 | sing | 1.08Å | 1.08Å | |
| CAJ | H10 | sing | 1.08Å | 1.08Å | |
| CAK | H11 | sing | 1.09Å | 1.10Å | |
| CAK | H12 | sing | 1.09Å | 1.10Å | |
| CAL | H13 | sing | 1.09Å | 1.10Å | |
| CAL | H14 | sing | 1.09Å | 1.10Å | |
| CAM | H15 | sing | 1.09Å | 1.10Å | |
| CAM | H16 | sing | 1.09Å | 1.10Å | |
| CAN | H17 | sing | 1.09Å | 1.10Å | |
| CAN | H18 | sing | 1.09Å | 1.10Å | |
| CAO | H19 | sing | 1.09Å | 1.10Å | |
| CAO | H20 | sing | 1.09Å | 1.10Å | |
| CAP | H21 | sing | 1.09Å | 1.10Å | |
| CAP | H22 | sing | 1.09Å | 1.10Å | |
| CAQ | H23 | sing | 1.09Å | 1.10Å | |
| CAQ | H24 | sing | 1.09Å | 1.10Å | |
| CAR | H25 | sing | 1.09Å | 1.10Å | |
| CAR | H26 | sing | 1.09Å | 1.10Å | |
| NAS | H27 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAK | CAL | 112.2° | 109.5° |
| CAK | CAA | H1 | 109.5° | 109.5° |
| CAK | CAA | H2 | 109.5° | 109.5° |
| CAK | CAA | H3 | 109.5° | 109.5° |
| CAA | CAK | H11 | 108.6° | 109.4° |
| CAA | CAK | H12 | 108.6° | 109.4° |
| OAB | CAU | OAD | 122.8° | 120.0° |
| OAB | CAU | CAW | 115.2° | 120.0° |
| CAV | CAF | CAW | 119.8° | 120.0° |
| CAF | CAV | NAS | 113.2° | 120.0° |
| CAF | CAV | OAC | 120.1° | 120.0° |
| CAV | CAF | H6 | 120.1° | 120.0° |
| CAF | CAW | CAU | 113.9° | 120.0° |
| CAF | CAW | OAE | 127.0° | 120.0° |
| CAW | CAF | H6 | 120.1° | 120.1° |
| CAH | CAG | CAI | 119.4° | 120.1° |
| CAG | CAH | CAX | 121.9° | 120.1° |
| CAH | CAG | H7 | 120.3° | 120.0° |
| CAG | CAH | H8 | 119.1° | 119.9° |
| CAG | CAI | CAY | 119.4° | 119.9° |
| CAI | CAG | H7 | 120.3° | 120.0° |
| CAG | CAI | H9 | 120.3° | 120.0° |
| CAH | CAX | CAJ | 119.3° | 120.1° |
| CAH | CAX | CAR | 118.7° | 120.0° |
| CAX | CAH | H8 | 119.0° | 120.0° |
| CAI | CAY | CAJ | 120.8° | 119.9° |
| CAI | CAY | OAT | 116.9° | 120.0° |
| CAY | CAI | H9 | 120.3° | 120.1° |
| CAK | CAL | CAM | 113.0° | 109.5° |
| CAL | CAK | H11 | 108.6° | 109.5° |
| CAL | CAK | H12 | 108.6° | 109.5° |
| CAK | CAL | H13 | 108.3° | 109.5° |
| CAK | CAL | H14 | 108.4° | 109.5° |
| CAL | CAM | CAN | 110.6° | 109.4° |
| CAM | CAL | H13 | 108.3° | 109.5° |
| CAM | CAL | H14 | 108.3° | 109.5° |
| CAL | CAM | H15 | 109.1° | 109.5° |
| CAL | CAM | H16 | 109.1° | 109.5° |
| CAM | CAN | CAQ | 110.6° | 109.4° |
| CAN | CAM | H15 | 109.1° | 109.5° |
| CAN | CAM | H16 | 109.1° | 109.5° |
| CAM | CAN | H17 | 109.1° | 109.5° |
| CAM | CAN | H18 | 109.1° | 109.4° |
| CAP | CAO | CAR | 116.0° | 109.5° |
| CAO | CAP | NAS | 107.3° | 109.5° |
| CAP | CAO | H19 | 107.3° | 109.5° |
| CAP | CAO | H20 | 107.3° | 109.5° |
| CAO | CAP | H21 | 110.2° | 109.5° |
| CAO | CAP | H22 | 110.2° | 109.5° |
| CAN | CAQ | OAT | 108.6° | 109.5° |
| CAQ | CAN | H17 | 109.1° | 109.5° |
| CAQ | CAN | H18 | 109.1° | 109.5° |
| CAN | CAQ | H23 | 109.7° | 109.5° |
| CAN | CAQ | H24 | 109.7° | 109.5° |
| CAO | CAR | CAX | 114.0° | 109.5° |
| CAR | CAO | H19 | 107.4° | 109.5° |
| CAR | CAO | H20 | 107.3° | 109.5° |
| CAO | CAR | H25 | 108.0° | 109.5° |
| CAO | CAR | H26 | 108.0° | 109.5° |
| CAP | NAS | CAV | 125.5° | 120.0° |
| NAS | CAP | H21 | 110.2° | 109.5° |
| NAS | CAP | H22 | 110.2° | 109.5° |
| CAP | NAS | H27 | 117.2° | 120.0° |
| NAS | CAV | OAC | 126.6° | 120.0° |
| CAV | NAS | H27 | 117.2° | 120.0° |
| CAQ | OAT | CAY | 116.8° | 117.0° |
| OAT | CAQ | H23 | 109.8° | 109.5° |
| OAT | CAQ | H24 | 109.8° | 109.5° |
| OAD | CAU | CAW | 122.0° | 120.0° |
| CAU | OAD | H4 | 109.5° | 117.0° |
| CAU | CAW | OAE | 119.1° | 120.0° |
| CAW | OAE | H5 | 109.5° | 114.0° |
| CAJ | CAX | CAR | 122.0° | 120.0° |
| CAX | CAJ | CAY | 119.2° | 119.9° |
| CAX | CAJ | H10 | 120.4° | 120.1° |
| CAX | CAR | H25 | 108.0° | 109.5° |
| CAX | CAR | H26 | 108.0° | 109.5° |
| CAJ | CAY | OAT | 122.3° | 120.1° |
| CAY | CAJ | H10 | 120.4° | 120.0° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.4° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H11 | CAK | H12 | 110.4° | 109.5° |
| H13 | CAL | H14 | 110.6° | 109.4° |
| H15 | CAM | H16 | 109.9° | 109.5° |
| H17 | CAN | H18 | 109.8° | 109.6° |
| H19 | CAO | H20 | 111.5° | 109.5° |
| H21 | CAP | H22 | 108.7° | 109.5° |
| H23 | CAQ | H24 | 109.2° | 109.4° |
| H25 | CAR | H26 | 110.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAK | CAL | H11 | 120.0° | 120.0° |
| CAA | CAK | CAL | H12 | 120.0° | 119.9° |
| CAA | CAK | CAL | CAM | 77.0° | 180.0° |
| CAK | CAA | H1 | H2 | 120.0° | 120.0° |
| CAK | CAA | H1 | H3 | 120.0° | 120.0° |
| CAK | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAK | H11 | H12 | 118.9° | 120.0° |
| CAA | CAK | CAL | H13 | 43.0° | 60.0° |
| CAA | CAK | CAL | H14 | 163.0° | 60.0° |
| OAB | CAU | CAW | CAF | 0.9° | 0.0° |
| OAB | CAU | OAD | CAW | 180.0° | 180.0° |
| OAB | CAU | CAW | OAE | 178.9° | 179.9° |
| OAB | CAU | OAD | H4 | 0.0° | 0.0° |
| CAV | CAF | CAW | H6 | 180.0° | 180.0° |
| CAF | CAV | NAS | CAP | 173.1° | 180.0° |
| CAF | CAV | NAS | OAC | 175.9° | 180.0° |
| CAV | CAF | CAW | CAU | 177.8° | 180.0° |
| CAV | CAF | CAW | OAE | 0.1° | 0.0° |
| CAF | CAV | NAS | H27 | 6.9° | 0.0° |
| CAW | CAF | CAV | NAS | 179.4° | 180.0° |
| CAF | CAW | CAU | OAD | 179.0° | 180.0° |
| CAF | CAW | CAU | OAE | 177.9° | 180.0° |
| CAW | CAF | CAV | OAC | 3.1° | 0.0° |
| CAF | CAW | OAE | H5 | 1.3° | 180.0° |
| CAH | CAG | CAI | H7 | 180.0° | 179.8° |
| CAG | CAH | CAX | H8 | 180.0° | 180.0° |
| CAH | CAG | CAI | CAY | 0.6° | 0.1° |
| CAG | CAH | CAX | CAJ | 1.1° | 0.0° |
| CAG | CAH | CAX | CAR | 179.6° | 180.0° |
| CAH | CAG | CAI | H9 | 179.4° | 180.0° |
| CAI | CAG | CAH | CAX | 0.8° | 0.1° |
| CAG | CAI | CAY | H9 | 180.0° | 179.9° |
| CAG | CAI | CAY | CAJ | 0.7° | 0.0° |
| CAG | CAI | CAY | OAT | 179.7° | 180.0° |
| CAI | CAG | CAH | H8 | 179.2° | 180.0° |
| CAH | CAX | CAR | CAO | 115.3° | 90.0° |
| CAH | CAX | CAJ | CAR | 179.3° | 179.9° |
| CAH | CAX | CAJ | CAY | 1.1° | 0.0° |
| CAX | CAH | CAG | H7 | 179.2° | 179.7° |
| CAH | CAX | CAJ | H10 | 178.9° | 180.0° |
| CAH | CAX | CAR | H25 | 4.7° | 30.0° |
| CAH | CAX | CAR | H26 | 124.7° | 150.0° |
| CAI | CAY | OAT | CAQ | 143.3° | 0.0° |
| CAI | CAY | CAJ | CAX | 0.9° | 0.0° |
| CAI | CAY | CAJ | OAT | 179.6° | 180.0° |
| CAY | CAI | CAG | H7 | 179.4° | 179.8° |
| CAI | CAY | CAJ | H10 | 179.1° | 180.0° |
| CAK | CAL | CAM | H13 | 120.0° | 120.1° |
| CAK | CAL | CAM | H14 | 120.0° | 120.0° |
| CAK | CAL | CAM | CAN | 132.4° | 180.0° |
| CAL | CAK | CAA | H1 | 180.0° | 180.0° |
| CAL | CAK | CAA | H2 | 60.0° | 60.0° |
| CAL | CAK | CAA | H3 | 60.0° | 60.0° |
| CAL | CAK | H11 | H12 | 118.9° | 120.1° |
| CAK | CAL | H13 | H14 | 118.6° | 120.0° |
| CAK | CAL | CAM | H15 | 12.4° | 60.0° |
| CAK | CAL | CAM | H16 | 107.7° | 60.0° |
| CAL | CAM | CAN | H15 | 120.0° | 120.0° |
| CAL | CAM | CAN | H16 | 120.0° | 120.0° |
| CAL | CAM | CAN | CAQ | 101.1° | 180.0° |
| CAM | CAL | CAK | H11 | 163.0° | 60.0° |
| CAM | CAL | CAK | H12 | 43.0° | 60.1° |
| CAM | CAL | H13 | H14 | 118.5° | 120.0° |
| CAL | CAM | H15 | H16 | 119.5° | 120.0° |
| CAL | CAM | CAN | H17 | 18.9° | 60.0° |
| CAL | CAM | CAN | H18 | 138.9° | 60.1° |
| CAM | CAN | CAQ | H17 | 120.0° | 120.0° |
| CAM | CAN | CAQ | H18 | 120.0° | 119.9° |
| CAM | CAN | CAQ | OAT | 37.8° | 180.0° |
| CAN | CAM | CAL | H13 | 107.6° | 59.9° |
| CAN | CAM | CAL | H14 | 12.3° | 60.0° |
| CAN | CAM | H15 | H16 | 119.5° | 120.0° |
| CAM | CAN | H17 | H18 | 119.6° | 120.0° |
| CAM | CAN | CAQ | H23 | 157.8° | 60.0° |
| CAM | CAN | CAQ | H24 | 82.2° | 60.0° |
| CAP | CAO | CAR | H19 | 120.0° | 120.0° |
| CAP | CAO | CAR | H20 | 120.0° | 120.0° |
| CAO | CAP | NAS | H21 | 120.0° | 120.0° |
| CAO | CAP | NAS | H22 | 120.0° | 120.0° |
| CAO | CAP | NAS | CAV | 92.2° | 180.0° |
| CAP | CAO | CAR | CAX | 47.7° | 180.0° |
| CAP | CAO | H19 | H20 | 117.3° | 120.0° |
| CAO | CAP | H21 | H22 | 120.9° | 120.0° |
| CAP | CAO | CAR | H25 | 72.3° | 60.0° |
| CAP | CAO | CAR | H26 | 167.7° | 60.0° |
| CAO | CAP | NAS | H27 | 87.8° | 0.0° |
| CAN | CAQ | OAT | H23 | 120.0° | 120.1° |
| CAN | CAQ | OAT | H24 | 120.0° | 120.0° |
| CAN | CAQ | OAT | CAY | 159.1° | 180.0° |
| CAQ | CAN | CAM | H15 | 138.9° | 60.0° |
| CAQ | CAN | CAM | H16 | 18.9° | 60.0° |
| CAQ | CAN | H17 | H18 | 119.6° | 120.0° |
| CAN | CAQ | H23 | H24 | 120.3° | 120.0° |
| CAR | CAO | CAP | NAS | 116.4° | 180.0° |
| CAO | CAR | CAX | CAJ | 65.4° | 90.1° |
| CAO | CAR | CAX | H25 | 120.0° | 120.0° |
| CAO | CAR | CAX | H26 | 120.0° | 120.0° |
| CAR | CAO | H19 | H20 | 117.3° | 120.0° |
| CAR | CAO | CAP | H21 | 3.6° | 60.0° |
| CAR | CAO | CAP | H22 | 123.6° | 60.0° |
| CAO | CAR | H25 | H26 | 118.1° | 120.0° |
| CAP | NAS | CAV | H27 | 180.0° | 180.0° |
| CAP | NAS | CAV | OAC | 2.8° | 0.0° |
| NAS | CAP | CAO | H19 | 3.6° | 60.0° |
| NAS | CAP | CAO | H20 | 123.6° | 60.0° |
| NAS | CAP | H21 | H22 | 120.9° | 120.0° |
| NAS | CAV | CAF | H6 | 0.6° | 0.0° |
| CAV | NAS | CAP | H21 | 147.8° | 60.0° |
| CAV | NAS | CAP | H22 | 27.8° | 60.0° |
| CAQ | OAT | CAY | CAJ | 37.1° | 180.0° |
| OAT | CAQ | CAN | H17 | 82.2° | 60.0° |
| OAT | CAQ | CAN | H18 | 157.8° | 60.1° |
| OAT | CAQ | H23 | H24 | 120.4° | 120.0° |
| OAD | CAU | CAW | OAE | 1.1° | 0.0° |
| CAW | CAU | OAD | H4 | 180.0° | 179.9° |
| CAU | CAW | OAE | H5 | 178.9° | 0.0° |
| CAU | CAW | CAF | H6 | 2.2° | 0.0° |
| OAC | CAV | CAF | H6 | 176.9° | 180.0° |
| OAC | CAV | NAS | H27 | 177.2° | 180.0° |
| OAE | CAW | CAF | H6 | 179.9° | 180.0° |
| CAX | CAJ | CAY | H10 | 180.0° | 180.0° |
| CAX | CAJ | CAY | OAT | 179.5° | 180.0° |
| CAJ | CAX | CAH | H8 | 179.0° | 180.0° |
| CAJ | CAX | CAR | H25 | 174.6° | 149.9° |
| CAJ | CAX | CAR | H26 | 54.6° | 29.9° |
| CAR | CAX | CAJ | CAY | 179.6° | 180.0° |
| CAR | CAX | CAH | H8 | 0.4° | 0.0° |
| CAR | CAX | CAJ | H10 | 0.4° | 0.1° |
| CAX | CAR | CAO | H19 | 167.7° | 60.0° |
| CAX | CAR | CAO | H20 | 72.3° | 60.0° |
| CAX | CAR | H25 | H26 | 118.1° | 120.0° |
| CAJ | CAY | CAI | H9 | 179.3° | 180.0° |
| OAT | CAY | CAI | H9 | 0.3° | 0.0° |
| OAT | CAY | CAJ | H10 | 0.5° | 0.0° |
| CAY | OAT | CAQ | H23 | 80.9° | 60.0° |
| CAY | OAT | CAQ | H24 | 39.1° | 60.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H1 | CAA | CAK | H11 | 60.1° | 60.0° |
| H1 | CAA | CAK | H12 | 60.0° | 60.0° |
| H2 | CAA | CAK | H11 | 59.9° | 60.0° |
| H2 | CAA | CAK | H12 | 180.0° | 180.0° |
| H3 | CAA | CAK | H11 | 180.0° | 180.0° |
| H3 | CAA | CAK | H12 | 60.0° | 60.0° |
| H7 | CAG | CAH | H8 | 0.8° | 0.2° |
| H7 | CAG | CAI | H9 | 0.6° | 0.2° |
| H11 | CAK | CAL | H13 | 77.0° | 180.0° |
| H11 | CAK | CAL | H14 | 43.0° | 60.0° |
| H12 | CAK | CAL | H13 | 163.0° | 59.9° |
| H12 | CAK | CAL | H14 | 77.0° | 179.9° |
| H13 | CAL | CAM | H15 | 132.4° | 179.9° |
| H13 | CAL | CAM | H16 | 12.4° | 60.1° |
| H14 | CAL | CAM | H15 | 107.7° | 60.0° |
| H14 | CAL | CAM | H16 | 132.3° | 180.0° |
| H15 | CAM | CAN | H17 | 101.1° | 180.0° |
| H15 | CAM | CAN | H18 | 18.9° | 59.9° |
| H16 | CAM | CAN | H17 | 138.9° | 60.0° |
| H16 | CAM | CAN | H18 | 101.1° | 180.0° |
| H17 | CAN | CAQ | H23 | 37.8° | 180.0° |
| H17 | CAN | CAQ | H24 | 157.8° | 60.0° |
| H18 | CAN | CAQ | H23 | 82.2° | 59.9° |
| H18 | CAN | CAQ | H24 | 37.8° | 179.9° |
| H19 | CAO | CAP | H21 | 123.6° | 60.0° |
| H19 | CAO | CAP | H22 | 116.4° | 180.0° |
| H19 | CAO | CAR | H25 | 47.7° | 180.0° |
| H19 | CAO | CAR | H26 | 72.3° | 60.0° |
| H20 | CAO | CAP | H21 | 116.4° | 180.0° |
| H20 | CAO | CAP | H22 | 3.6° | 60.0° |
| H20 | CAO | CAR | H25 | 167.7° | 60.0° |
| H20 | CAO | CAR | H26 | 47.7° | 180.0° |
| H21 | CAP | NAS | H27 | 32.2° | 120.0° |
| H22 | CAP | NAS | H27 | 152.2° | 120.0° |
