2XO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAO | CAP | doub | 1.38Å | 1.42Å | Aromatic |
| CAO | CAN | sing | 1.39Å | 1.45Å | Aromatic |
| CAP | CAQ | sing | 1.39Å | 1.43Å | Aromatic |
| CAN | NAM | sing | 1.38Å | 1.38Å | Aromatic |
| CAN | CAJ | doub | 1.40Å | 1.39Å | Aromatic |
| NAM | CAL | sing | 1.36Å | 1.36Å | Aromatic |
| CAQ | CAR | doub | 1.37Å | 1.41Å | Aromatic |
| SAH | CAI | sing | 1.81Å | 1.75Å | |
| CAJ | CAR | sing | 1.40Å | 1.46Å | Aromatic |
| CAJ | NAK | sing | 1.36Å | 1.39Å | Aromatic |
| CAL | CAI | sing | 1.51Å | 1.53Å | |
| CAL | NAK | doub | 1.30Å | 1.35Å | Aromatic |
| SAH | H1 | sing | 1.34Å | 1.30Å | |
| CAI | H2 | sing | 1.09Å | 1.10Å | |
| CAI | H3 | sing | 1.09Å | 1.10Å | |
| NAM | H5 | sing | 0.97Å | 1.00Å | |
| CAO | H6 | sing | 1.08Å | 1.08Å | |
| CAP | H7 | sing | 1.08Å | 1.08Å | |
| CAQ | H8 | sing | 1.08Å | 1.08Å | |
| CAR | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAP | CAO | CAN | 120.0° | 119.7° |
| CAO | CAP | CAQ | 119.9° | 120.4° |
| CAP | CAO | H6 | 120.0° | 120.2° |
| CAO | CAP | H7 | 120.1° | 119.8° |
| CAO | CAN | NAM | 133.2° | 134.1° |
| CAO | CAN | CAJ | 120.0° | 119.9° |
| CAN | CAO | H6 | 120.0° | 120.2° |
| CAP | CAQ | CAR | 120.1° | 120.7° |
| CAQ | CAP | H7 | 120.0° | 119.8° |
| CAP | CAQ | H8 | 119.9° | 119.6° |
| NAM | CAN | CAJ | 106.8° | 106.0° |
| CAN | NAM | CAL | 108.9° | 107.3° |
| CAN | NAM | H5 | 125.6° | 126.4° |
| CAN | CAJ | CAR | 120.1° | 119.4° |
| CAN | CAJ | NAK | 107.3° | 107.0° |
| NAM | CAL | CAI | 125.7° | 124.9° |
| NAM | CAL | NAK | 108.5° | 110.1° |
| CAL | NAM | H5 | 125.6° | 126.3° |
| CAQ | CAR | CAJ | 119.9° | 119.9° |
| CAR | CAQ | H8 | 119.9° | 119.7° |
| CAQ | CAR | H9 | 120.1° | 120.0° |
| SAH | CAI | CAL | 109.3° | 109.5° |
| CAI | SAH | H1 | 102.0° | 103.0° |
| SAH | CAI | H2 | 109.5° | 109.4° |
| SAH | CAI | H3 | 109.5° | 109.5° |
| CAR | CAJ | NAK | 132.6° | 133.6° |
| CAJ | CAR | H9 | 120.1° | 120.0° |
| CAJ | NAK | CAL | 108.4° | 109.6° |
| CAI | CAL | NAK | 125.8° | 125.0° |
| CAL | CAI | H2 | 109.5° | 109.5° |
| CAL | CAI | H3 | 109.5° | 109.5° |
| H2 | CAI | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAP | CAO | CAN | H6 | 180.0° | 179.9° |
| CAO | CAP | CAQ | H7 | 180.0° | 179.9° |
| CAP | CAO | CAN | NAM | 180.0° | 180.0° |
| CAP | CAO | CAN | CAJ | 0.1° | 0.6° |
| CAO | CAP | CAQ | CAR | 0.0° | 0.8° |
| CAO | CAP | CAQ | H8 | 180.0° | 180.0° |
| CAN | CAO | CAP | CAQ | 0.0° | 0.1° |
| CAO | CAN | NAM | CAJ | 179.9° | 179.5° |
| CAO | CAN | NAM | CAL | 180.0° | 180.0° |
| CAO | CAN | CAJ | CAR | 0.1° | 0.2° |
| CAO | CAN | CAJ | NAK | 180.0° | 179.9° |
| CAO | CAN | NAM | H5 | 0.1° | 0.4° |
| CAN | CAO | CAP | H7 | 180.0° | 180.0° |
| CAP | CAQ | CAR | H8 | 180.0° | 179.1° |
| CAP | CAQ | CAR | CAJ | 0.0° | 1.2° |
| CAQ | CAP | CAO | H6 | 180.0° | 180.0° |
| CAP | CAQ | CAR | H9 | 179.9° | 179.9° |
| CAN | NAM | CAL | H5 | 180.0° | 179.6° |
| NAM | CAN | CAJ | CAR | 180.0° | 179.8° |
| NAM | CAN | CAJ | NAK | 0.0° | 0.5° |
| CAN | NAM | CAL | CAI | 180.0° | 179.7° |
| CAN | NAM | CAL | NAK | 0.0° | 0.3° |
| NAM | CAN | CAO | H6 | 0.0° | 0.1° |
| CAJ | CAN | NAM | CAL | 0.0° | 0.5° |
| CAN | CAJ | CAR | CAQ | 0.1° | 0.7° |
| CAN | CAJ | CAR | NAK | 179.9° | 179.6° |
| CAN | CAJ | NAK | CAL | 0.0° | 0.3° |
| CAJ | CAN | NAM | H5 | 180.0° | 179.9° |
| CAJ | CAN | CAO | H6 | 180.0° | 179.5° |
| CAN | CAJ | CAR | H9 | 179.9° | 179.6° |
| NAM | CAL | CAI | SAH | 62.0° | 90.1° |
| NAM | CAL | NAK | CAJ | 0.0° | 0.0° |
| NAM | CAL | CAI | NAK | 180.0° | 179.9° |
| NAM | CAL | CAI | H2 | 57.9° | 150.0° |
| NAM | CAL | CAI | H3 | 178.0° | 30.0° |
| CAQ | CAR | CAJ | H9 | 180.0° | 178.9° |
| CAQ | CAR | CAJ | NAK | 180.0° | 178.9° |
| CAR | CAQ | CAP | H7 | 180.0° | 179.0° |
| SAH | CAI | CAL | H2 | 120.0° | 119.9° |
| SAH | CAI | CAL | H3 | 120.0° | 120.0° |
| SAH | CAI | CAL | NAK | 118.0° | 90.0° |
| SAH | CAI | H2 | H3 | 120.1° | 120.1° |
| CAR | CAJ | NAK | CAL | 180.0° | 180.0° |
| CAJ | CAR | CAQ | H8 | 180.0° | 179.6° |
| CAJ | NAK | CAL | CAI | 180.0° | 179.9° |
| NAK | CAJ | CAR | H9 | 0.0° | 0.0° |
| CAL | CAI | SAH | H1 | 180.0° | 180.0° |
| CAL | CAI | H2 | H3 | 120.1° | 120.0° |
| CAI | CAL | NAM | H5 | 0.0° | 0.1° |
| NAK | CAL | CAI | H2 | 122.1° | 29.9° |
| NAK | CAL | CAI | H3 | 2.0° | 150.0° |
| NAK | CAL | NAM | H5 | 180.0° | 180.0° |
| H1 | SAH | CAI | H2 | 60.1° | 60.1° |
| H1 | SAH | CAI | H3 | 60.0° | 60.0° |
| H6 | CAO | CAP | H7 | 0.0° | 0.1° |
| H7 | CAP | CAQ | H8 | 0.0° | 0.1° |
| H8 | CAQ | CAR | H9 | 0.1° | 0.7° |
