JTK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAT | CAR | doub | 1.21Å | 1.26Å | |
| CAR | OAS | sing | 1.34Å | 1.26Å | |
| CAR | CAP | sing | 1.51Å | 1.54Å | |
| CAQ | CAP | sing | 1.53Å | 1.54Å | |
| CAP | CAN | sing | 1.51Å | 1.49Å | |
| CAN | CAO | doub | 1.38Å | 1.38Å | Aromatic |
| CAN | CAM | sing | 1.38Å | 1.42Å | Aromatic |
| CAO | CAK | sing | 1.38Å | 1.39Å | Aromatic |
| CAM | CAI | doub | 1.38Å | 1.44Å | Aromatic |
| CAK | FAL | sing | 1.35Å | 1.25Å | |
| CAK | CAJ | doub | 1.40Å | 1.37Å | Aromatic |
| CAI | CAJ | sing | 1.39Å | 1.40Å | Aromatic |
| CAJ | CAG | sing | 1.48Å | 1.41Å | |
| CAG | CAF | doub | 1.39Å | 1.40Å | Aromatic |
| CAG | CAH | sing | 1.39Å | 1.41Å | Aromatic |
| CAF | CAB | sing | 1.38Å | 1.40Å | Aromatic |
| CAH | CAD | doub | 1.38Å | 1.38Å | Aromatic |
| CAB | CL2 | sing | 1.74Å | 1.74Å | |
| CAB | CAC | doub | 1.38Å | 1.39Å | Aromatic |
| CAD | CAC | sing | 1.39Å | 1.37Å | Aromatic |
| CAD | CL1 | sing | 1.74Å | 1.75Å | |
| OAS | H1 | sing | 0.97Å | 0.95Å | |
| CAP | H2 | sing | 1.09Å | 1.10Å | |
| CAQ | H3 | sing | 1.09Å | 1.10Å | |
| CAQ | H4 | sing | 1.09Å | 1.10Å | |
| CAQ | H5 | sing | 1.09Å | 1.10Å | |
| CAO | H6 | sing | 1.08Å | 1.08Å | |
| CAM | H7 | sing | 1.08Å | 1.08Å | |
| CAI | H8 | sing | 1.08Å | 1.08Å | |
| CAH | H9 | sing | 1.08Å | 1.08Å | |
| CAC | H10 | sing | 1.08Å | 1.08Å | |
| CAF | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAT | CAR | OAS | 125.7° | 120.0° |
| OAT | CAR | CAP | 114.5° | 120.0° |
| OAS | CAR | CAP | 119.2° | 120.0° |
| CAR | OAS | H1 | 109.5° | 116.9° |
| CAR | CAP | CAQ | 104.6° | 109.4° |
| CAR | CAP | CAN | 122.2° | 109.5° |
| CAR | CAP | H2 | 104.8° | 109.5° |
| CAQ | CAP | CAN | 113.5° | 109.5° |
| CAQ | CAP | H2 | 104.8° | 109.4° |
| CAP | CAQ | H3 | 109.5° | 109.5° |
| CAP | CAQ | H4 | 109.5° | 109.4° |
| CAP | CAQ | H5 | 109.5° | 109.4° |
| CAP | CAN | CAO | 111.2° | 119.9° |
| CAP | CAN | CAM | 135.9° | 119.9° |
| CAN | CAP | H2 | 105.3° | 109.5° |
| CAO | CAN | CAM | 112.9° | 120.3° |
| CAN | CAO | CAK | 124.5° | 120.1° |
| CAN | CAO | H6 | 117.8° | 120.0° |
| CAN | CAM | CAI | 123.1° | 120.1° |
| CAN | CAM | H7 | 118.5° | 119.9° |
| CAO | CAK | FAL | 117.6° | 120.1° |
| CAO | CAK | CAJ | 123.2° | 119.8° |
| CAK | CAO | H6 | 117.7° | 119.9° |
| CAM | CAI | CAJ | 120.3° | 120.0° |
| CAI | CAM | H7 | 118.4° | 120.0° |
| CAM | CAI | H8 | 119.9° | 120.0° |
| FAL | CAK | CAJ | 119.2° | 120.1° |
| CAK | CAJ | CAI | 115.8° | 119.7° |
| CAK | CAJ | CAG | 114.2° | 120.1° |
| CAI | CAJ | CAG | 129.6° | 120.2° |
| CAJ | CAI | H8 | 119.8° | 120.0° |
| CAJ | CAG | CAF | 121.7° | 120.1° |
| CAJ | CAG | CAH | 120.4° | 120.1° |
| CAF | CAG | CAH | 117.7° | 119.8° |
| CAG | CAF | CAB | 120.2° | 119.9° |
| CAG | CAF | H11 | 119.9° | 120.1° |
| CAG | CAH | CAD | 120.2° | 119.9° |
| CAG | CAH | H9 | 119.9° | 120.0° |
| CAF | CAB | CL2 | 120.0° | 119.9° |
| CAF | CAB | CAC | 121.6° | 120.1° |
| CAB | CAF | H11 | 119.9° | 120.1° |
| CAH | CAD | CAC | 122.9° | 120.1° |
| CAH | CAD | CL1 | 117.7° | 120.0° |
| CAD | CAH | H9 | 119.9° | 120.1° |
| CL2 | CAB | CAC | 118.3° | 119.9° |
| CAB | CAC | CAD | 117.3° | 120.2° |
| CAB | CAC | H10 | 121.4° | 119.9° |
| CAC | CAD | CL1 | 119.4° | 119.9° |
| CAD | CAC | H10 | 121.4° | 119.9° |
| H3 | CAQ | H4 | 109.5° | 109.5° |
| H3 | CAQ | H5 | 109.5° | 109.5° |
| H4 | CAQ | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAT | CAR | OAS | CAP | 170.9° | 179.9° |
| OAT | CAR | CAP | CAQ | 10.6° | 120.0° |
| OAT | CAR | CAP | CAN | 120.1° | 0.1° |
| OAT | CAR | OAS | H1 | 0.0° | 0.1° |
| OAT | CAR | CAP | H2 | 120.6° | 120.0° |
| OAS | CAR | CAP | CAQ | 161.2° | 60.1° |
| OAS | CAR | CAP | CAN | 68.0° | 180.0° |
| OAS | CAR | CAP | H2 | 51.3° | 59.9° |
| CAR | CAP | CAQ | CAN | 135.6° | 120.0° |
| CAR | CAP | CAQ | H2 | 110.0° | 120.0° |
| CAR | CAP | CAN | H2 | 119.1° | 120.0° |
| CAR | CAP | CAN | CAO | 150.4° | 120.0° |
| CAR | CAP | CAN | CAM | 29.2° | 59.7° |
| CAP | CAR | OAS | H1 | 170.9° | 180.0° |
| CAR | CAP | CAQ | H3 | 180.0° | 60.0° |
| CAR | CAP | CAQ | H4 | 60.0° | 60.0° |
| CAR | CAP | CAQ | H5 | 60.0° | 180.0° |
| CAQ | CAP | CAN | H2 | 114.0° | 120.0° |
| CAQ | CAP | CAN | CAO | 82.7° | 120.0° |
| CAQ | CAP | CAN | CAM | 97.7° | 60.3° |
| CAP | CAQ | H3 | H4 | 120.0° | 120.0° |
| CAP | CAQ | H3 | H5 | 120.0° | 119.9° |
| CAP | CAQ | H4 | H5 | 120.0° | 120.0° |
| CAP | CAN | CAO | CAM | 179.7° | 179.7° |
| CAP | CAN | CAO | CAK | 179.3° | 180.0° |
| CAP | CAN | CAM | CAI | 178.5° | 180.0° |
| CAN | CAP | CAQ | H3 | 44.4° | 60.0° |
| CAN | CAP | CAQ | H4 | 75.6° | 180.0° |
| CAN | CAP | CAQ | H5 | 164.4° | 60.0° |
| CAP | CAN | CAO | H6 | 0.7° | 0.1° |
| CAP | CAN | CAM | H7 | 1.5° | 0.0° |
| CAN | CAO | CAK | H6 | 180.0° | 179.9° |
| CAO | CAN | CAM | CAI | 1.1° | 0.3° |
| CAN | CAO | CAK | FAL | 178.8° | 180.0° |
| CAN | CAO | CAK | CAJ | 0.2° | 0.0° |
| CAO | CAN | CAP | H2 | 31.3° | 0.0° |
| CAO | CAN | CAM | H7 | 178.9° | 179.7° |
| CAM | CAN | CAO | CAK | 1.0° | 0.3° |
| CAN | CAM | CAI | H7 | 180.0° | 180.0° |
| CAN | CAM | CAI | CAJ | 4.2° | 0.0° |
| CAM | CAN | CAP | H2 | 148.3° | 179.7° |
| CAM | CAN | CAO | H6 | 179.0° | 179.8° |
| CAN | CAM | CAI | H8 | 175.8° | 180.0° |
| CAO | CAK | FAL | CAJ | 179.1° | 180.0° |
| CAO | CAK | CAJ | CAI | 2.7° | 0.3° |
| CAO | CAK | CAJ | CAG | 176.7° | 180.0° |
| CAM | CAI | CAJ | CAK | 4.7° | 0.3° |
| CAM | CAI | CAJ | H8 | 180.0° | 180.0° |
| CAM | CAI | CAJ | CAG | 177.6° | 180.0° |
| FAL | CAK | CAJ | CAI | 178.2° | 179.7° |
| FAL | CAK | CAJ | CAG | 4.3° | 0.0° |
| FAL | CAK | CAO | H6 | 1.2° | 0.1° |
| CAK | CAJ | CAI | CAG | 172.8° | 179.7° |
| CAK | CAJ | CAG | CAF | 48.9° | 130.0° |
| CAK | CAJ | CAG | CAH | 125.6° | 49.7° |
| CAJ | CAK | CAO | H6 | 179.8° | 179.9° |
| CAK | CAJ | CAI | H8 | 175.3° | 179.7° |
| CAI | CAJ | CAG | CAF | 138.1° | 49.7° |
| CAI | CAJ | CAG | CAH | 47.3° | 130.6° |
| CAJ | CAI | CAM | H7 | 175.8° | 180.0° |
| CAJ | CAG | CAF | CAH | 174.7° | 179.7° |
| CAJ | CAG | CAF | CAB | 175.0° | 179.7° |
| CAJ | CAG | CAH | CAD | 176.3° | 180.0° |
| CAG | CAJ | CAI | H8 | 2.4° | 0.0° |
| CAJ | CAG | CAH | H9 | 3.8° | 0.0° |
| CAJ | CAG | CAF | H11 | 4.9° | 0.1° |
| CAG | CAF | CAB | H11 | 180.0° | 179.6° |
| CAF | CAG | CAH | CAD | 1.5° | 0.3° |
| CAG | CAF | CAB | CL2 | 178.7° | 179.7° |
| CAG | CAF | CAB | CAC | 2.5° | 0.6° |
| CAF | CAG | CAH | H9 | 178.5° | 179.7° |
| CAH | CAG | CAF | CAB | 0.4° | 0.6° |
| CAG | CAH | CAD | H9 | 180.0° | 180.0° |
| CAG | CAH | CAD | CAC | 0.2° | 0.0° |
| CAG | CAH | CAD | CL1 | 179.1° | 180.0° |
| CAH | CAG | CAF | H11 | 179.6° | 179.8° |
| CAF | CAB | CL2 | CAC | 176.3° | 179.6° |
| CAF | CAB | CAC | CAD | 4.1° | 0.4° |
| CAF | CAB | CAC | H10 | 175.9° | 179.7° |
| CAH | CAD | CAC | CAB | 3.0° | 0.1° |
| CAH | CAD | CAC | CL1 | 179.3° | 180.0° |
| CAH | CAD | CAC | H10 | 177.0° | 180.0° |
| CL2 | CAB | CAC | CAD | 179.6° | 180.0° |
| CL2 | CAB | CAC | H10 | 0.3° | 0.0° |
| CL2 | CAB | CAF | H11 | 1.3° | 0.1° |
| CAB | CAC | CAD | H10 | 180.0° | 180.0° |
| CAB | CAC | CAD | CL1 | 176.3° | 180.0° |
| CAC | CAB | CAF | H11 | 177.5° | 179.7° |
| CAC | CAD | CAH | H9 | 179.8° | 180.0° |
| CL1 | CAD | CAH | H9 | 1.0° | 0.0° |
| CL1 | CAD | CAC | H10 | 3.7° | 0.0° |
| H2 | CAP | CAQ | H3 | 70.0° | 180.0° |
| H2 | CAP | CAQ | H4 | 170.0° | 60.0° |
| H2 | CAP | CAQ | H5 | 50.0° | 60.1° |
| H3 | CAQ | H4 | H5 | 120.0° | 120.1° |
| H7 | CAM | CAI | H8 | 4.1° | 0.1° |
