MRI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAC | CAO | sing | 1.36Å | 1.36Å | |
| OAD | CAN | doub | 1.22Å | 1.23Å | |
| CAO | CAS | doub | 1.38Å | 1.39Å | Aromatic |
| CAO | CAI | sing | 1.40Å | 1.39Å | Aromatic |
| CAN | CAI | sing | 1.47Å | 1.39Å | |
| CAN | CAM | sing | 1.42Å | 1.39Å | |
| CAS | CAR | sing | 1.39Å | 1.38Å | Aromatic |
| OAB | CAM | sing | 1.36Å | 1.37Å | |
| CAI | CAJ | doub | 1.41Å | 1.39Å | Aromatic |
| CAM | CAK | doub | 1.36Å | 1.40Å | |
| CAR | OAF | sing | 1.36Å | 1.36Å | |
| CAR | CAP | doub | 1.39Å | 1.39Å | Aromatic |
| CAJ | CAP | sing | 1.39Å | 1.39Å | Aromatic |
| CAJ | OAA | sing | 1.35Å | 1.37Å | |
| CAK | OAA | sing | 1.34Å | 1.37Å | |
| CAK | CAL | sing | 1.47Å | 1.41Å | |
| OAE | CAQ | sing | 1.36Å | 1.36Å | |
| CAL | CAQ | doub | 1.40Å | 1.40Å | Aromatic |
| CAL | CAT | sing | 1.40Å | 1.39Å | Aromatic |
| CAQ | CAU | sing | 1.38Å | 1.39Å | Aromatic |
| CAT | CAV | doub | 1.38Å | 1.39Å | Aromatic |
| CAU | CAW | doub | 1.39Å | 1.39Å | Aromatic |
| CAV | CAW | sing | 1.39Å | 1.39Å | Aromatic |
| CAW | OAG | sing | 1.36Å | 1.37Å | |
| OAB | H1 | sing | 0.97Å | 0.95Å | |
| OAC | H2 | sing | 0.97Å | 0.95Å | |
| CAS | H3 | sing | 1.08Å | 1.08Å | |
| OAF | H4 | sing | 0.97Å | 0.95Å | |
| CAP | H5 | sing | 1.08Å | 1.08Å | |
| CAT | H6 | sing | 1.08Å | 1.08Å | |
| CAV | H7 | sing | 1.08Å | 1.08Å | |
| OAG | H8 | sing | 0.97Å | 0.95Å | |
| CAU | H9 | sing | 1.08Å | 1.08Å | |
| OAE | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAC | CAO | CAS | 121.0° | 120.3° |
| OAC | CAO | CAI | 116.9° | 120.3° |
| CAO | OAC | H2 | 109.5° | 114.0° |
| OAD | CAN | CAI | 120.8° | 121.2° |
| OAD | CAN | CAM | 121.5° | 121.3° |
| CAS | CAO | CAI | 122.2° | 119.5° |
| CAO | CAS | CAR | 118.9° | 120.2° |
| CAO | CAS | H3 | 120.6° | 119.9° |
| CAO | CAI | CAN | 121.2° | 121.2° |
| CAO | CAI | CAJ | 118.2° | 120.2° |
| CAI | CAN | CAM | 117.7° | 117.4° |
| CAN | CAI | CAJ | 120.6° | 118.5° |
| CAN | CAM | OAB | 118.7° | 120.2° |
| CAN | CAM | CAK | 122.5° | 119.5° |
| CAS | CAR | OAF | 119.7° | 119.7° |
| CAS | CAR | CAP | 120.0° | 120.6° |
| CAR | CAS | H3 | 120.6° | 119.9° |
| OAB | CAM | CAK | 118.8° | 120.3° |
| CAM | OAB | H1 | 109.5° | 114.0° |
| CAI | CAJ | CAP | 120.3° | 119.4° |
| CAI | CAJ | OAA | 119.4° | 119.9° |
| CAM | CAK | OAA | 117.2° | 122.5° |
| CAM | CAK | CAL | 128.4° | 118.8° |
| OAF | CAR | CAP | 120.3° | 119.7° |
| CAR | OAF | H4 | 109.5° | 114.1° |
| CAR | CAP | CAJ | 120.5° | 120.0° |
| CAR | CAP | H5 | 119.7° | 120.0° |
| CAP | CAJ | OAA | 120.2° | 120.7° |
| CAJ | CAP | H5 | 119.8° | 120.0° |
| CAJ | OAA | CAK | 122.6° | 122.2° |
| OAA | CAK | CAL | 114.5° | 118.8° |
| CAK | CAL | CAQ | 126.6° | 120.2° |
| CAK | CAL | CAT | 116.1° | 120.2° |
| OAE | CAQ | CAL | 118.3° | 120.1° |
| OAE | CAQ | CAU | 119.7° | 120.1° |
| CAQ | OAE | H10 | 109.5° | 114.0° |
| CAQ | CAL | CAT | 117.3° | 119.7° |
| CAL | CAQ | CAU | 122.0° | 119.8° |
| CAL | CAT | CAV | 120.9° | 120.0° |
| CAL | CAT | H6 | 119.6° | 120.0° |
| CAQ | CAU | CAW | 119.5° | 120.0° |
| CAQ | CAU | H9 | 120.3° | 120.0° |
| CAT | CAV | CAW | 121.0° | 120.2° |
| CAV | CAT | H6 | 119.5° | 120.0° |
| CAT | CAV | H7 | 119.5° | 119.9° |
| CAU | CAW | CAV | 119.3° | 120.3° |
| CAU | CAW | OAG | 120.8° | 119.9° |
| CAW | CAU | H9 | 120.3° | 120.0° |
| CAV | CAW | OAG | 119.9° | 119.9° |
| CAW | CAV | H7 | 119.5° | 119.8° |
| CAW | OAG | H8 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAC | CAO | CAS | CAI | 180.0° | 180.0° |
| OAC | CAO | CAI | CAN | 0.2° | 0.0° |
| OAC | CAO | CAS | CAR | 179.9° | 180.0° |
| OAC | CAO | CAI | CAJ | 179.9° | 180.0° |
| OAC | CAO | CAS | H3 | 0.1° | 0.0° |
| OAD | CAN | CAI | CAO | 0.2° | 0.1° |
| OAD | CAN | CAI | CAM | 179.0° | 180.0° |
| OAD | CAN | CAM | OAB | 0.5° | 0.1° |
| OAD | CAN | CAI | CAJ | 180.0° | 180.0° |
| OAD | CAN | CAM | CAK | 179.6° | 179.7° |
| CAS | CAO | CAI | CAN | 179.8° | 179.9° |
| CAO | CAS | CAR | H3 | 180.0° | 179.9° |
| CAS | CAO | CAI | CAJ | 0.1° | 0.0° |
| CAO | CAS | CAR | OAF | 180.0° | 180.0° |
| CAO | CAS | CAR | CAP | 0.2° | 0.1° |
| CAS | CAO | OAC | H2 | 179.9° | 90.0° |
| CAO | CAI | CAN | CAJ | 179.8° | 179.9° |
| CAO | CAI | CAN | CAM | 178.9° | 180.0° |
| CAI | CAO | CAS | CAR | 0.1° | 0.0° |
| CAO | CAI | CAJ | CAP | 0.2° | 0.0° |
| CAO | CAI | CAJ | OAA | 179.7° | 180.0° |
| CAI | CAO | OAC | H2 | 0.2° | 90.0° |
| CAI | CAO | CAS | H3 | 179.9° | 180.0° |
| CAI | CAN | CAM | OAB | 179.6° | 180.0° |
| CAI | CAN | CAM | CAK | 0.6° | 0.3° |
| CAN | CAI | CAJ | CAP | 179.7° | 180.0° |
| CAN | CAI | CAJ | OAA | 0.1° | 0.0° |
| CAN | CAM | OAB | CAK | 179.9° | 179.7° |
| CAM | CAN | CAI | CAJ | 1.0° | 0.1° |
| CAN | CAM | CAK | OAA | 0.6° | 0.6° |
| CAN | CAM | CAK | CAL | 178.8° | 179.7° |
| CAN | CAM | OAB | H1 | 0.3° | 0.4° |
| CAS | CAR | OAF | CAP | 179.8° | 179.9° |
| CAS | CAR | CAP | CAJ | 0.1° | 0.0° |
| CAS | CAR | OAF | H4 | 180.0° | 90.0° |
| CAS | CAR | CAP | H5 | 179.9° | 180.0° |
| OAB | CAM | CAK | OAA | 179.2° | 179.8° |
| OAB | CAM | CAK | CAL | 1.0° | 0.0° |
| CAI | CAJ | CAP | CAR | 0.1° | 0.0° |
| CAI | CAJ | CAP | OAA | 179.5° | 180.0° |
| CAI | CAJ | OAA | CAK | 1.1° | 0.3° |
| CAI | CAJ | CAP | H5 | 179.9° | 180.0° |
| CAM | CAK | OAA | CAJ | 1.5° | 0.6° |
| CAM | CAK | OAA | CAL | 178.5° | 179.7° |
| CAM | CAK | CAL | CAQ | 24.8° | 123.5° |
| CAM | CAK | CAL | CAT | 156.0° | 56.8° |
| CAK | CAM | OAB | H1 | 179.9° | 180.0° |
| OAF | CAR | CAP | CAJ | 179.9° | 180.0° |
| OAF | CAR | CAS | H3 | 0.0° | 0.1° |
| OAF | CAR | CAP | H5 | 0.1° | 0.1° |
| CAR | CAP | CAJ | H5 | 180.0° | 180.0° |
| CAR | CAP | CAJ | OAA | 179.6° | 180.0° |
| CAP | CAR | CAS | H3 | 179.8° | 180.0° |
| CAP | CAR | OAF | H4 | 0.2° | 90.0° |
| CAP | CAJ | OAA | CAK | 178.4° | 179.7° |
| CAJ | OAA | CAK | CAL | 180.0° | 179.7° |
| OAA | CAJ | CAP | H5 | 0.4° | 0.0° |
| OAA | CAK | CAL | CAQ | 156.9° | 56.7° |
| OAA | CAK | CAL | CAT | 22.2° | 123.0° |
| CAK | CAL | CAQ | OAE | 0.9° | 0.0° |
| CAK | CAL | CAQ | CAT | 179.1° | 179.7° |
| CAK | CAL | CAQ | CAU | 179.5° | 179.8° |
| CAK | CAL | CAT | CAV | 179.6° | 179.9° |
| CAK | CAL | CAT | H6 | 0.4° | 0.1° |
| OAE | CAQ | CAL | CAU | 179.6° | 179.7° |
| OAE | CAQ | CAL | CAT | 180.0° | 179.8° |
| OAE | CAQ | CAU | CAW | 179.6° | 179.7° |
| OAE | CAQ | CAU | H9 | 0.4° | 0.1° |
| CAQ | CAL | CAT | CAV | 0.3° | 0.2° |
| CAL | CAQ | CAU | CAW | 0.0° | 0.5° |
| CAQ | CAL | CAT | H6 | 179.6° | 179.8° |
| CAL | CAQ | CAU | H9 | 180.0° | 179.8° |
| CAL | CAQ | OAE | H10 | 180.0° | 95.0° |
| CAT | CAL | CAQ | CAU | 0.4° | 0.5° |
| CAL | CAT | CAV | H6 | 180.0° | 180.0° |
| CAL | CAT | CAV | CAW | 0.1° | 0.0° |
| CAL | CAT | CAV | H7 | 179.9° | 179.9° |
| CAQ | CAU | CAW | H9 | 180.0° | 179.7° |
| CAQ | CAU | CAW | CAV | 0.4° | 0.3° |
| CAQ | CAU | CAW | OAG | 179.9° | 179.7° |
| CAU | CAQ | OAE | H10 | 0.4° | 84.7° |
| CAT | CAV | CAW | CAU | 0.5° | 0.0° |
| CAT | CAV | CAW | H7 | 180.0° | 179.9° |
| CAT | CAV | CAW | OAG | 179.8° | 180.0° |
| CAU | CAW | CAV | OAG | 179.7° | 180.0° |
| CAU | CAW | CAV | H7 | 179.6° | 179.9° |
| CAU | CAW | OAG | H8 | 180.0° | 90.0° |
| CAW | CAV | CAT | H6 | 179.9° | 180.0° |
| CAV | CAW | OAG | H8 | 0.3° | 90.0° |
| CAV | CAW | CAU | H9 | 179.6° | 179.9° |
| OAG | CAW | CAV | H7 | 0.2° | 0.1° |
| OAG | CAW | CAU | H9 | 0.1° | 0.1° |
| H6 | CAT | CAV | H7 | 0.0° | 0.1° |
