JTN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAU | CAR | doub | 1.21Å | 1.25Å | |
| CAR | OAS | sing | 1.34Å | 1.26Å | |
| CAR | CAQ | sing | 1.51Å | 1.54Å | |
| CAP | CAT | sing | 1.53Å | 1.38Å | |
| CAP | CAQ | sing | 1.53Å | 1.50Å | |
| CAT | CAQ | sing | 1.53Å | 1.50Å | |
| CAQ | CAN | sing | 1.51Å | 1.42Å | |
| CAN | CAO | doub | 1.38Å | 1.38Å | Aromatic |
| CAN | CAM | sing | 1.38Å | 1.40Å | Aromatic |
| CAO | CAK | sing | 1.38Å | 1.37Å | Aromatic |
| CAM | CAI | doub | 1.38Å | 1.41Å | Aromatic |
| CAK | FAL | sing | 1.35Å | 1.45Å | |
| CAK | CAJ | doub | 1.40Å | 1.40Å | Aromatic |
| CAI | CAJ | sing | 1.39Å | 1.39Å | Aromatic |
| CAJ | CAG | sing | 1.48Å | 1.37Å | |
| CAG | CAF | doub | 1.39Å | 1.37Å | Aromatic |
| CAG | CAH | sing | 1.39Å | 1.39Å | Aromatic |
| CAF | CAB | sing | 1.38Å | 1.37Å | Aromatic |
| CAH | CAD | doub | 1.38Å | 1.40Å | Aromatic |
| CAB | CL2 | sing | 1.74Å | 1.67Å | |
| CAB | CAC | doub | 1.38Å | 1.37Å | Aromatic |
| CAD | CAC | sing | 1.38Å | 1.38Å | Aromatic |
| CAD | CL1 | sing | 1.74Å | 1.81Å | |
| CAP | H1 | sing | 1.09Å | 1.10Å | |
| CAP | H2 | sing | 1.09Å | 1.10Å | |
| CAT | H3 | sing | 1.09Å | 1.10Å | |
| CAT | H4 | sing | 1.09Å | 1.10Å | |
| OAS | H5 | sing | 0.97Å | 0.95Å | |
| 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) |
| OAU | CAR | OAS | 126.3° | 120.0° |
| OAU | CAR | CAQ | 116.1° | 120.0° |
| OAS | CAR | CAQ | 117.6° | 120.0° |
| CAR | OAS | H5 | 109.5° | 117.0° |
| CAR | CAQ | CAP | 122.6° | 117.5° |
| CAR | CAQ | CAT | 111.2° | 117.5° |
| CAR | CAQ | CAN | 117.4° | 115.5° |
| CAT | CAP | CAQ | 62.3° | 60.0° |
| CAP | CAT | CAQ | 62.9° | 60.0° |
| CAT | CAP | H1 | 119.6° | 117.5° |
| CAT | CAP | H2 | 119.6° | 117.5° |
| CAP | CAT | H3 | 119.5° | 117.5° |
| CAP | CAT | H4 | 119.5° | 117.5° |
| CAP | CAQ | CAT | 54.8° | 60.0° |
| CAP | CAQ | CAN | 119.4° | 117.5° |
| CAQ | CAP | H1 | 119.6° | 117.5° |
| CAQ | CAP | H2 | 119.6° | 117.4° |
| CAT | CAQ | CAN | 109.9° | 117.5° |
| CAQ | CAT | H3 | 119.5° | 117.5° |
| CAQ | CAT | H4 | 119.5° | 117.5° |
| CAQ | CAN | CAO | 115.8° | 119.9° |
| CAQ | CAN | CAM | 124.9° | 119.8° |
| CAO | CAN | CAM | 119.4° | 120.3° |
| CAN | CAO | CAK | 120.8° | 120.1° |
| CAN | CAO | H6 | 119.6° | 119.9° |
| CAN | CAM | CAI | 120.2° | 120.2° |
| CAN | CAM | H7 | 119.9° | 119.9° |
| CAO | CAK | FAL | 118.4° | 120.1° |
| CAO | CAK | CAJ | 120.7° | 119.8° |
| CAK | CAO | H6 | 119.6° | 120.0° |
| CAM | CAI | CAJ | 119.0° | 119.9° |
| CAI | CAM | H7 | 119.9° | 120.0° |
| CAM | CAI | H8 | 120.5° | 120.0° |
| FAL | CAK | CAJ | 120.9° | 120.1° |
| CAK | CAJ | CAI | 120.0° | 119.8° |
| CAK | CAJ | CAG | 114.8° | 120.2° |
| CAI | CAJ | CAG | 125.2° | 120.1° |
| CAJ | CAI | H8 | 120.5° | 120.1° |
| CAJ | CAG | CAF | 116.8° | 120.1° |
| CAJ | CAG | CAH | 124.0° | 120.1° |
| CAF | CAG | CAH | 119.2° | 119.8° |
| CAG | CAF | CAB | 120.8° | 119.9° |
| CAG | CAF | H11 | 119.6° | 120.0° |
| CAG | CAH | CAD | 119.1° | 119.9° |
| CAG | CAH | H9 | 120.5° | 120.0° |
| CAF | CAB | CL2 | 117.7° | 119.9° |
| CAF | CAB | CAC | 121.3° | 120.1° |
| CAB | CAF | H11 | 119.6° | 120.1° |
| CAH | CAD | CAC | 121.1° | 120.1° |
| CAH | CAD | CL1 | 120.0° | 120.0° |
| CAD | CAH | H9 | 120.4° | 120.1° |
| CL2 | CAB | CAC | 120.9° | 120.0° |
| CAB | CAC | CAD | 118.5° | 120.3° |
| CAB | CAC | H10 | 120.7° | 119.9° |
| CAC | CAD | CL1 | 118.9° | 120.0° |
| CAD | CAC | H10 | 120.8° | 119.9° |
| H1 | CAP | H2 | 109.5° | 115.6° |
| H3 | CAT | H4 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAU | CAR | OAS | CAQ | 180.0° | 180.0° |
| OAU | CAR | CAQ | CAP | 6.2° | 0.0° |
| OAU | CAR | CAQ | CAT | 54.8° | 68.6° |
| OAU | CAR | CAQ | CAN | 177.4° | 145.7° |
| OAU | CAR | OAS | H5 | 0.0° | 0.0° |
| OAS | CAR | CAQ | CAP | 173.9° | 180.0° |
| OAS | CAR | CAQ | CAT | 125.1° | 111.4° |
| OAS | CAR | CAQ | CAN | 2.6° | 34.3° |
| CAR | CAQ | CAT | CAP | 115.7° | 107.5° |
| CAR | CAQ | CAP | CAN | 171.1° | 145.0° |
| CAR | CAQ | CAT | CAN | 131.7° | 145.0° |
| CAR | CAQ | CAN | CAO | 108.5° | 34.3° |
| CAR | CAQ | CAN | CAM | 72.2° | 145.4° |
| CAR | CAQ | CAP | H1 | 15.8° | 0.0° |
| CAR | CAQ | CAP | H2 | 155.6° | 145.0° |
| CAR | CAQ | CAT | H3 | 134.0° | 145.1° |
| CAR | CAQ | CAT | H4 | 5.5° | 0.0° |
| CAQ | CAR | OAS | H5 | 180.0° | 180.0° |
| CAT | CAP | CAQ | H1 | 110.1° | 107.5° |
| CAT | CAP | CAQ | H2 | 110.1° | 107.5° |
| CAP | CAT | CAQ | H3 | 110.2° | 107.4° |
| CAP | CAT | CAQ | H4 | 110.3° | 107.5° |
| CAT | CAP | CAQ | CAN | 94.6° | 107.5° |
| CAT | CAP | H1 | H2 | 143.5° | 145.8° |
| CAP | CAT | H3 | H4 | 143.2° | 145.7° |
| CAP | CAQ | CAN | CAO | 80.0° | 180.0° |
| CAP | CAQ | CAN | CAM | 99.3° | 0.3° |
| CAQ | CAP | H1 | H2 | 143.5° | 145.6° |
| CAT | CAQ | CAN | CAO | 19.9° | 111.3° |
| CAT | CAQ | CAN | CAM | 159.4° | 69.0° |
| CAQ | CAT | H3 | H4 | 143.2° | 145.7° |
| CAQ | CAN | CAO | CAM | 179.3° | 179.7° |
| CAQ | CAN | CAO | CAK | 179.7° | 180.0° |
| CAQ | CAN | CAM | CAI | 179.8° | 180.0° |
| CAN | CAQ | CAP | H1 | 155.3° | 145.0° |
| CAN | CAQ | CAP | H2 | 15.5° | 0.1° |
| CAN | CAQ | CAT | H3 | 2.3° | 0.1° |
| CAN | CAQ | CAT | H4 | 137.2° | 145.0° |
| CAQ | CAN | CAO | H6 | 0.3° | 0.0° |
| CAQ | CAN | CAM | H7 | 0.3° | 0.0° |
| CAN | CAO | CAK | H6 | 180.0° | 180.0° |
| CAO | CAN | CAM | CAI | 0.5° | 0.3° |
| CAN | CAO | CAK | FAL | 179.7° | 180.0° |
| CAN | CAO | CAK | CAJ | 0.2° | 0.0° |
| CAO | CAN | CAM | H7 | 179.5° | 179.7° |
| CAM | CAN | CAO | CAK | 0.4° | 0.3° |
| CAN | CAM | CAI | H7 | 180.0° | 180.0° |
| CAN | CAM | CAI | CAJ | 0.5° | 0.0° |
| CAM | CAN | CAO | H6 | 179.6° | 179.7° |
| CAN | CAM | CAI | H8 | 179.5° | 180.0° |
| CAO | CAK | FAL | CAJ | 180.0° | 180.0° |
| CAO | CAK | CAJ | CAI | 0.2° | 0.3° |
| CAO | CAK | CAJ | CAG | 179.9° | 180.0° |
| CAM | CAI | CAJ | CAK | 0.3° | 0.3° |
| CAM | CAI | CAJ | H8 | 180.0° | 180.0° |
| CAM | CAI | CAJ | CAG | 180.0° | 180.0° |
| FAL | CAK | CAJ | CAI | 179.8° | 179.7° |
| FAL | CAK | CAJ | CAG | 0.1° | 0.0° |
| FAL | CAK | CAO | H6 | 0.3° | 0.0° |
| CAK | CAJ | CAI | CAG | 179.6° | 179.7° |
| CAK | CAJ | CAG | CAF | 52.4° | 130.0° |
| CAK | CAJ | CAG | CAH | 125.7° | 49.7° |
| CAJ | CAK | CAO | H6 | 179.8° | 180.0° |
| CAK | CAJ | CAI | H8 | 179.7° | 179.7° |
| CAI | CAJ | CAG | CAF | 128.0° | 49.7° |
| CAI | CAJ | CAG | CAH | 54.0° | 130.6° |
| CAJ | CAI | CAM | H7 | 179.5° | 180.0° |
| CAJ | CAG | CAF | CAH | 178.1° | 179.6° |
| CAJ | CAG | CAF | CAB | 178.4° | 179.8° |
| CAJ | CAG | CAH | CAD | 178.3° | 180.0° |
| CAG | CAJ | CAI | H8 | 0.1° | 0.0° |
| CAJ | CAG | CAH | H9 | 1.7° | 0.1° |
| CAJ | CAG | CAF | H11 | 1.5° | 0.1° |
| CAG | CAF | CAB | H11 | 180.0° | 179.7° |
| CAF | CAG | CAH | CAD | 0.3° | 0.4° |
| CAG | CAF | CAB | CL2 | 179.6° | 179.7° |
| CAG | CAF | CAB | CAC | 0.1° | 0.6° |
| CAF | CAG | CAH | H9 | 179.7° | 179.7° |
| CAH | CAG | CAF | CAB | 0.3° | 0.6° |
| CAG | CAH | CAD | H9 | 180.0° | 179.9° |
| CAG | CAH | CAD | CAC | 0.1° | 0.1° |
| CAG | CAH | CAD | CL1 | 179.8° | 179.9° |
| CAH | CAG | CAF | H11 | 179.7° | 179.7° |
| CAF | CAB | CL2 | CAC | 179.6° | 179.7° |
| CAF | CAB | CAC | CAD | 0.4° | 0.3° |
| CAF | CAB | CAC | H10 | 179.5° | 179.7° |
| CAH | CAD | CAC | CAB | 0.4° | 0.0° |
| CAH | CAD | CAC | CL1 | 179.8° | 180.0° |
| CAH | CAD | CAC | H10 | 179.5° | 180.0° |
| CL2 | CAB | CAC | CAD | 180.0° | 180.0° |
| CL2 | CAB | CAC | H10 | 0.0° | 0.0° |
| CL2 | CAB | CAF | H11 | 0.4° | 0.0° |
| CAB | CAC | CAD | H10 | 180.0° | 180.0° |
| CAB | CAC | CAD | CL1 | 179.4° | 180.0° |
| CAC | CAB | CAF | H11 | 180.0° | 179.8° |
| CAC | CAD | CAH | H9 | 179.9° | 180.0° |
| CL1 | CAD | CAH | H9 | 0.2° | 0.0° |
| CL1 | CAD | CAC | H10 | 0.6° | 0.0° |
| H1 | CAP | CAT | H3 | 139.7° | 145.0° |
| H1 | CAP | CAT | H4 | 0.1° | 0.0° |
| H2 | CAP | CAT | H3 | 0.1° | 0.1° |
| H2 | CAP | CAT | H4 | 139.6° | 145.1° |
| H7 | CAM | CAI | H8 | 0.4° | 0.0° |
