EWT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAU | CAR | doub | 1.22Å | 1.24Å | |
| SAC | CAD | sing | 1.76Å | 1.75Å | Aromatic |
| SAC | CAB | sing | 1.76Å | 1.78Å | Aromatic |
| CAG | CAD | doub | 1.39Å | 1.34Å | Aromatic |
| CAG | CAH | sing | 1.39Å | 1.41Å | Aromatic |
| CAD | CAE | sing | 1.40Å | 1.38Å | Aromatic |
| CAR | CAH | sing | 1.47Å | 1.40Å | |
| CAR | NAS | sing | 1.35Å | 1.33Å | |
| CAB | NAA | sing | 1.38Å | 1.34Å | |
| CAB | NAF | doub | 1.29Å | 1.34Å | Aromatic |
| CAH | CAI | doub | 1.40Å | 1.41Å | Aromatic |
| CAE | NAF | sing | 1.34Å | 1.36Å | Aromatic |
| CAE | CAJ | doub | 1.41Å | 1.35Å | Aromatic |
| CAI | CAJ | sing | 1.36Å | 1.40Å | Aromatic |
| NAS | CAT | sing | 1.46Å | 1.46Å | |
| CAT | CAK | sing | 1.51Å | 1.41Å | |
| CAK | CAP | doub | 1.38Å | 1.43Å | Aromatic |
| CAK | CAL | sing | 1.38Å | 1.39Å | Aromatic |
| CAP | CAO | sing | 1.38Å | 1.43Å | Aromatic |
| CAL | CAM | doub | 1.38Å | 1.39Å | Aromatic |
| CAO | CL1 | sing | 1.74Å | 1.87Å | |
| CAO | CAN | doub | 1.38Å | 1.41Å | Aromatic |
| CAM | CAN | sing | 1.38Å | 1.39Å | Aromatic |
| CAN | CL2 | sing | 1.74Å | 1.72Å | |
| CAG | H1 | sing | 1.08Å | 1.08Å | |
| NAA | H2 | sing | 0.97Å | 1.00Å | |
| NAA | H3 | sing | 0.97Å | 1.00Å | |
| CAJ | H4 | sing | 1.08Å | 1.08Å | |
| CAI | H5 | sing | 1.08Å | 1.08Å | |
| NAS | H6 | sing | 0.97Å | 1.00Å | |
| CAT | H7 | sing | 1.09Å | 1.10Å | |
| CAT | H8 | sing | 1.09Å | 1.10Å | |
| CAP | H9 | sing | 1.08Å | 1.08Å | |
| CAM | H10 | sing | 1.08Å | 1.08Å | |
| CAL | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAU | CAR | CAH | 120.9° | 120.0° |
| OAU | CAR | NAS | 120.8° | 120.0° |
| CAD | SAC | CAB | 91.6° | 90.4° |
| SAC | CAD | CAG | 129.8° | 131.1° |
| SAC | CAD | CAE | 108.7° | 108.4° |
| SAC | CAB | NAA | 127.3° | 124.8° |
| SAC | CAB | NAF | 108.7° | 110.4° |
| CAD | CAG | CAH | 120.3° | 120.0° |
| CAG | CAD | CAE | 121.5° | 120.5° |
| CAD | CAG | H1 | 119.8° | 120.0° |
| CAG | CAH | CAR | 115.7° | 120.2° |
| CAG | CAH | CAI | 119.6° | 119.6° |
| CAH | CAG | H1 | 119.9° | 120.0° |
| CAD | CAE | NAF | 115.0° | 112.8° |
| CAD | CAE | CAJ | 119.1° | 118.6° |
| CAH | CAR | NAS | 116.4° | 120.0° |
| CAR | CAH | CAI | 124.4° | 120.1° |
| CAR | NAS | CAT | 120.6° | 120.0° |
| CAR | NAS | H6 | 119.7° | 120.0° |
| NAA | CAB | NAF | 124.0° | 124.9° |
| CAB | NAA | H2 | 109.5° | 120.1° |
| CAB | NAA | H3 | 109.5° | 119.9° |
| CAB | NAF | CAE | 116.0° | 118.0° |
| CAH | CAI | CAJ | 116.6° | 120.5° |
| CAH | CAI | H5 | 121.7° | 119.7° |
| NAF | CAE | CAJ | 125.9° | 128.6° |
| CAE | CAJ | CAI | 122.8° | 120.8° |
| CAE | CAJ | H4 | 118.6° | 119.6° |
| CAI | CAJ | H4 | 118.6° | 119.6° |
| CAJ | CAI | H5 | 121.7° | 119.7° |
| NAS | CAT | CAK | 104.3° | 109.5° |
| CAT | NAS | H6 | 119.7° | 120.0° |
| NAS | CAT | H7 | 110.8° | 109.5° |
| NAS | CAT | H8 | 110.8° | 109.5° |
| CAT | CAK | CAP | 126.3° | 120.0° |
| CAT | CAK | CAL | 115.0° | 120.0° |
| CAK | CAT | H7 | 110.8° | 109.5° |
| CAK | CAT | H8 | 110.8° | 109.5° |
| CAP | CAK | CAL | 118.6° | 120.0° |
| CAK | CAP | CAO | 119.3° | 120.0° |
| CAK | CAP | H9 | 120.3° | 120.0° |
| CAK | CAL | CAM | 122.7° | 120.1° |
| CAK | CAL | H11 | 118.7° | 120.0° |
| CAP | CAO | CL1 | 124.6° | 120.0° |
| CAP | CAO | CAN | 119.3° | 119.9° |
| CAO | CAP | H9 | 120.3° | 120.0° |
| CAL | CAM | CAN | 119.0° | 120.0° |
| CAL | CAM | H10 | 120.5° | 120.0° |
| CAM | CAL | H11 | 118.6° | 119.9° |
| CL1 | CAO | CAN | 116.2° | 120.0° |
| CAO | CAN | CAM | 121.1° | 120.0° |
| CAO | CAN | CL2 | 120.8° | 120.0° |
| CAM | CAN | CL2 | 118.1° | 120.0° |
| CAN | CAM | H10 | 120.5° | 120.0° |
| H2 | NAA | H3 | 109.4° | 120.0° |
| H7 | CAT | H8 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAU | CAR | CAH | CAG | 15.9° | 0.0° |
| OAU | CAR | CAH | NAS | 164.5° | 179.9° |
| OAU | CAR | CAH | CAI | 169.6° | 180.0° |
| OAU | CAR | NAS | CAT | 2.8° | 0.0° |
| OAU | CAR | NAS | H6 | 177.2° | 180.0° |
| SAC | CAD | CAG | CAE | 178.4° | 179.9° |
| SAC | CAD | CAG | CAH | 179.4° | 180.0° |
| CAD | SAC | CAB | NAA | 178.8° | 179.9° |
| CAD | SAC | CAB | NAF | 0.1° | 0.0° |
| SAC | CAD | CAE | NAF | 0.4° | 0.0° |
| SAC | CAD | CAE | CAJ | 179.8° | 180.0° |
| SAC | CAD | CAG | H1 | 0.6° | 0.2° |
| CAB | SAC | CAD | CAG | 178.7° | 180.0° |
| CAB | SAC | CAD | CAE | 0.2° | 0.0° |
| SAC | CAB | NAA | NAF | 178.7° | 179.9° |
| SAC | CAB | NAF | CAE | 0.3° | 0.0° |
| SAC | CAB | NAA | H2 | 0.0° | 0.0° |
| SAC | CAB | NAA | H3 | 120.0° | 180.0° |
| CAD | CAG | CAH | H1 | 180.0° | 179.8° |
| CAD | CAG | CAH | CAR | 177.6° | 180.0° |
| CAD | CAG | CAH | CAI | 2.8° | 0.0° |
| CAG | CAD | CAE | NAF | 179.1° | 180.0° |
| CAG | CAD | CAE | CAJ | 1.1° | 0.0° |
| CAH | CAG | CAD | CAE | 2.3° | 0.0° |
| CAG | CAH | CAR | CAI | 174.5° | 180.0° |
| CAG | CAH | CAR | NAS | 148.5° | 180.0° |
| CAG | CAH | CAI | CAJ | 2.2° | 0.1° |
| CAG | CAH | CAI | H5 | 177.8° | 180.0° |
| CAD | CAE | NAF | CAB | 0.4° | 0.0° |
| CAD | CAE | NAF | CAJ | 179.8° | 180.0° |
| CAD | CAE | CAJ | CAI | 0.6° | 0.0° |
| CAE | CAD | CAG | H1 | 177.8° | 179.7° |
| CAD | CAE | CAJ | H4 | 179.4° | 180.0° |
| CAR | CAH | CAI | CAJ | 176.6° | 180.0° |
| CAH | CAR | NAS | CAT | 167.3° | 180.0° |
| CAR | CAH | CAG | H1 | 2.4° | 0.3° |
| CAR | CAH | CAI | H5 | 3.5° | 0.0° |
| CAH | CAR | NAS | H6 | 12.7° | 0.0° |
| NAS | CAR | CAH | CAI | 26.0° | 0.1° |
| CAR | NAS | CAT | H6 | 180.0° | 180.0° |
| CAR | NAS | CAT | CAK | 101.0° | 180.0° |
| CAR | NAS | CAT | H7 | 139.8° | 60.0° |
| CAR | NAS | CAT | H8 | 18.1° | 60.0° |
| NAA | CAB | NAF | CAE | 178.6° | 179.9° |
| CAB | NAA | H2 | H3 | 120.0° | 180.0° |
| CAB | NAF | CAE | CAJ | 179.8° | 180.0° |
| NAF | CAB | NAA | H2 | 178.7° | 179.9° |
| NAF | CAB | NAA | H3 | 61.3° | 0.1° |
| CAH | CAI | CAJ | CAE | 1.2° | 0.0° |
| CAH | CAI | CAJ | H5 | 180.0° | 180.0° |
| CAI | CAH | CAG | H1 | 177.2° | 179.8° |
| CAH | CAI | CAJ | H4 | 178.8° | 179.9° |
| NAF | CAE | CAJ | CAI | 179.6° | 180.0° |
| NAF | CAE | CAJ | H4 | 0.4° | 0.0° |
| CAE | CAJ | CAI | H4 | 180.0° | 180.0° |
| CAE | CAJ | CAI | H5 | 178.8° | 180.0° |
| NAS | CAT | CAK | H7 | 119.2° | 120.0° |
| NAS | CAT | CAK | H8 | 119.2° | 120.0° |
| NAS | CAT | CAK | CAP | 57.4° | 90.0° |
| NAS | CAT | CAK | CAL | 121.1° | 90.2° |
| NAS | CAT | H7 | H8 | 122.4° | 120.0° |
| CAT | CAK | CAP | CAL | 178.5° | 179.8° |
| CAT | CAK | CAP | CAO | 179.1° | 180.0° |
| CAT | CAK | CAL | CAM | 179.9° | 179.8° |
| CAK | CAT | NAS | H6 | 78.9° | 0.0° |
| CAK | CAT | H7 | H8 | 122.4° | 120.0° |
| CAT | CAK | CAP | H9 | 0.9° | 0.0° |
| CAT | CAK | CAL | H11 | 0.2° | 0.0° |
| CAK | CAP | CAO | H9 | 180.0° | 180.0° |
| CAP | CAK | CAL | CAM | 1.2° | 0.5° |
| CAK | CAP | CAO | CL1 | 179.6° | 180.0° |
| CAK | CAP | CAO | CAN | 0.1° | 0.0° |
| CAP | CAK | CAT | H7 | 176.6° | 30.1° |
| CAP | CAK | CAT | H8 | 61.8° | 150.0° |
| CAP | CAK | CAL | H11 | 178.8° | 179.7° |
| CAL | CAK | CAP | CAO | 0.6° | 0.2° |
| CAK | CAL | CAM | H11 | 180.0° | 179.8° |
| CAK | CAL | CAM | CAN | 1.0° | 0.5° |
| CAL | CAK | CAT | H7 | 1.9° | 149.7° |
| CAL | CAK | CAT | H8 | 119.7° | 29.8° |
| CAL | CAK | CAP | H9 | 179.4° | 179.8° |
| CAK | CAL | CAM | H10 | 179.0° | 179.7° |
| CAP | CAO | CL1 | CAN | 179.5° | 180.0° |
| CAP | CAO | CAN | CAM | 0.4° | 0.0° |
| CAP | CAO | CAN | CL2 | 179.1° | 180.0° |
| CAL | CAM | CAN | CAO | 0.2° | 0.3° |
| CAL | CAM | CAN | H10 | 180.0° | 179.8° |
| CAL | CAM | CAN | CL2 | 179.6° | 179.7° |
| CL1 | CAO | CAN | CAM | 179.9° | 180.0° |
| CL1 | CAO | CAN | CL2 | 0.5° | 0.0° |
| CL1 | CAO | CAP | H9 | 0.4° | 0.0° |
| CAO | CAN | CAM | CL2 | 179.5° | 180.0° |
| CAN | CAO | CAP | H9 | 179.9° | 180.0° |
| CAO | CAN | CAM | H10 | 179.8° | 180.0° |
| CAN | CAM | CAL | H11 | 179.0° | 179.7° |
| CL2 | CAN | CAM | H10 | 0.4° | 0.0° |
| H4 | CAJ | CAI | H5 | 1.2° | 0.0° |
| H6 | NAS | CAT | H7 | 40.2° | 120.1° |
| H6 | NAS | CAT | H8 | 161.9° | 120.0° |
| H10 | CAM | CAL | H11 | 1.0° | 0.1° |
