39O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAD | CAI | sing | 1.40Å | 1.45Å | |
| CAI | CAG | doub | 1.39Å | 1.41Å | Aromatic |
| CAI | CAH | sing | 1.39Å | 1.41Å | Aromatic |
| CAG | CAL | sing | 1.39Å | 1.44Å | Aromatic |
| CAC | NAN | sing | 1.46Å | 1.45Å | |
| CAA | CAH | sing | 1.51Å | 1.51Å | |
| CAH | CAF | doub | 1.38Å | 1.40Å | Aromatic |
| CAL | NAN | sing | 1.39Å | 1.40Å | |
| CAL | CAK | doub | 1.40Å | 1.36Å | Aromatic |
| NAN | CAJ | sing | 1.35Å | 1.33Å | |
| CAF | CAK | sing | 1.39Å | 1.45Å | Aromatic |
| CAK | NAM | sing | 1.40Å | 1.39Å | |
| CAJ | NAM | sing | 1.35Å | 1.36Å | |
| CAJ | OAE | doub | 1.22Å | 1.19Å | |
| NAM | CAB | sing | 1.46Å | 1.46Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAF | H4 | sing | 1.08Å | 1.08Å | |
| CAB | H5 | sing | 1.09Å | 1.10Å | |
| CAB | H6 | sing | 1.09Å | 1.10Å | |
| CAB | H7 | sing | 1.09Å | 1.10Å | |
| CAC | H8 | sing | 1.09Å | 1.10Å | |
| CAC | H9 | sing | 1.09Å | 1.10Å | |
| CAC | H10 | sing | 1.09Å | 1.10Å | |
| CAG | H11 | sing | 1.08Å | 1.08Å | |
| NAD | H12 | sing | 0.97Å | 1.00Å | |
| NAD | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAD | CAI | CAG | 119.0° | 119.9° |
| NAD | CAI | CAH | 120.9° | 120.0° |
| CAI | NAD | H12 | 109.5° | 120.0° |
| CAI | NAD | H13 | 109.5° | 120.0° |
| CAG | CAI | CAH | 120.1° | 120.1° |
| CAI | CAG | CAL | 121.3° | 119.8° |
| CAI | CAG | H11 | 119.4° | 120.1° |
| CAI | CAH | CAA | 121.4° | 119.9° |
| CAI | CAH | CAF | 118.7° | 120.2° |
| CAG | CAL | NAN | 133.5° | 133.3° |
| CAG | CAL | CAK | 118.4° | 119.9° |
| CAL | CAG | H11 | 119.3° | 120.1° |
| CAC | NAN | CAL | 125.8° | 125.8° |
| CAC | NAN | CAJ | 126.5° | 125.8° |
| NAN | CAC | H8 | 109.5° | 109.5° |
| NAN | CAC | H9 | 109.5° | 109.4° |
| NAN | CAC | H10 | 109.5° | 109.4° |
| CAA | CAH | CAF | 119.9° | 119.9° |
| CAH | CAA | H1 | 109.5° | 109.4° |
| CAH | CAA | H2 | 109.5° | 109.5° |
| CAH | CAA | H3 | 109.5° | 109.5° |
| CAH | CAF | CAK | 120.9° | 120.0° |
| CAH | CAF | H4 | 119.6° | 120.0° |
| NAN | CAL | CAK | 108.1° | 106.8° |
| CAL | NAN | CAJ | 107.7° | 108.4° |
| CAL | CAK | CAF | 120.7° | 120.0° |
| CAL | CAK | NAM | 106.4° | 106.8° |
| NAN | CAJ | NAM | 109.3° | 109.6° |
| NAN | CAJ | OAE | 126.1° | 125.2° |
| CAF | CAK | NAM | 132.9° | 133.3° |
| CAK | CAF | H4 | 119.6° | 120.0° |
| CAK | NAM | CAJ | 108.4° | 108.4° |
| CAK | NAM | CAB | 125.1° | 125.8° |
| NAM | CAJ | OAE | 124.6° | 125.2° |
| CAJ | NAM | CAB | 126.4° | 125.8° |
| NAM | CAB | H5 | 109.5° | 109.5° |
| NAM | CAB | H6 | 109.5° | 109.5° |
| NAM | CAB | H7 | 109.5° | 109.5° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H5 | CAB | H6 | 109.4° | 109.5° |
| H5 | CAB | H7 | 109.5° | 109.5° |
| H6 | CAB | H7 | 109.5° | 109.4° |
| H8 | CAC | H9 | 109.5° | 109.5° |
| H8 | CAC | H10 | 109.5° | 109.5° |
| H9 | CAC | H10 | 109.4° | 109.5° |
| H12 | NAD | H13 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAD | CAI | CAG | CAH | 179.8° | 179.5° |
| NAD | CAI | CAG | CAL | 179.2° | 180.0° |
| NAD | CAI | CAH | CAA | 0.6° | 0.2° |
| NAD | CAI | CAH | CAF | 179.8° | 180.0° |
| NAD | CAI | CAG | H11 | 0.8° | 0.2° |
| CAI | NAD | H12 | H13 | 120.0° | 179.9° |
| CAI | CAG | CAL | H11 | 180.0° | 179.7° |
| CAG | CAI | CAH | CAA | 179.5° | 179.8° |
| CAG | CAI | CAH | CAF | 0.1° | 0.5° |
| CAI | CAG | CAL | NAN | 179.9° | 179.8° |
| CAI | CAG | CAL | CAK | 1.1° | 0.2° |
| CAG | CAI | NAD | H12 | 180.0° | 0.0° |
| CAG | CAI | NAD | H13 | 60.0° | 180.0° |
| CAH | CAI | CAG | CAL | 0.6° | 0.5° |
| CAI | CAH | CAA | CAF | 179.6° | 179.7° |
| CAI | CAH | CAF | CAK | 0.0° | 0.2° |
| CAI | CAH | CAA | H1 | 90.2° | 90.3° |
| CAI | CAH | CAA | H2 | 149.8° | 29.7° |
| CAI | CAH | CAA | H3 | 29.8° | 149.7° |
| CAI | CAH | CAF | H4 | 179.9° | 179.7° |
| CAH | CAI | CAG | H11 | 179.4° | 179.8° |
| CAH | CAI | NAD | H12 | 0.2° | 179.5° |
| CAH | CAI | NAD | H13 | 120.2° | 0.4° |
| CAG | CAL | NAN | CAC | 0.9° | 0.1° |
| CAG | CAL | NAN | CAK | 178.9° | 180.0° |
| CAG | CAL | NAN | CAJ | 179.6° | 180.0° |
| CAG | CAL | CAK | CAF | 1.0° | 0.0° |
| CAG | CAL | CAK | NAM | 179.0° | 180.0° |
| CAC | NAN | CAL | CAJ | 179.5° | 180.0° |
| CAC | NAN | CAL | CAK | 179.8° | 180.0° |
| CAC | NAN | CAJ | NAM | 179.4° | 180.0° |
| CAC | NAN | CAJ | OAE | 0.4° | 0.0° |
| NAN | CAC | H8 | H9 | 120.0° | 120.0° |
| NAN | CAC | H8 | H10 | 120.0° | 120.0° |
| NAN | CAC | H9 | H10 | 120.0° | 119.9° |
| CAA | CAH | CAF | CAK | 179.7° | 180.0° |
| CAH | CAA | H1 | H2 | 120.0° | 120.0° |
| CAH | CAA | H1 | H3 | 120.0° | 120.0° |
| CAH | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAH | CAF | H4 | 0.3° | 0.0° |
| CAH | CAF | CAK | CAL | 0.4° | 0.0° |
| CAH | CAF | CAK | H4 | 180.0° | 179.9° |
| CAH | CAF | CAK | NAM | 179.6° | 179.9° |
| CAF | CAH | CAA | H1 | 90.2° | 90.0° |
| CAF | CAH | CAA | H2 | 29.8° | 150.0° |
| CAF | CAH | CAA | H3 | 149.8° | 30.0° |
| NAN | CAL | CAK | CAF | 179.9° | 179.9° |
| NAN | CAL | CAK | NAM | 0.1° | 0.0° |
| CAL | NAN | CAJ | NAM | 1.1° | 0.0° |
| CAL | NAN | CAJ | OAE | 179.1° | 180.0° |
| CAL | NAN | CAC | H8 | 180.0° | 180.0° |
| CAL | NAN | CAC | H9 | 60.0° | 60.0° |
| CAL | NAN | CAC | H10 | 60.0° | 60.0° |
| NAN | CAL | CAG | H11 | 0.1° | 0.1° |
| CAK | CAL | NAN | CAJ | 0.7° | 0.0° |
| CAL | CAK | CAF | NAM | 180.0° | 179.9° |
| CAL | CAK | NAM | CAJ | 0.8° | 0.0° |
| CAL | CAK | NAM | CAB | 179.1° | 179.9° |
| CAL | CAK | CAF | H4 | 179.6° | 180.0° |
| CAK | CAL | CAG | H11 | 178.9° | 180.0° |
| NAN | CAJ | NAM | CAK | 1.2° | 0.0° |
| NAN | CAJ | NAM | OAE | 179.7° | 180.0° |
| NAN | CAJ | NAM | CAB | 179.5° | 179.9° |
| CAJ | NAN | CAC | H8 | 0.6° | 0.1° |
| CAJ | NAN | CAC | H9 | 119.4° | 120.0° |
| CAJ | NAN | CAC | H10 | 120.6° | 120.1° |
| CAF | CAK | NAM | CAJ | 179.2° | 179.9° |
| CAF | CAK | NAM | CAB | 0.9° | 0.2° |
| CAK | NAM | CAJ | CAB | 178.3° | 179.9° |
| CAK | NAM | CAJ | OAE | 179.1° | 179.9° |
| NAM | CAK | CAF | H4 | 0.4° | 0.1° |
| CAK | NAM | CAB | H5 | 180.0° | 89.9° |
| CAK | NAM | CAB | H6 | 60.0° | 150.0° |
| CAK | NAM | CAB | H7 | 60.0° | 30.1° |
| CAJ | NAM | CAB | H5 | 2.0° | 89.9° |
| CAJ | NAM | CAB | H6 | 122.0° | 30.1° |
| CAJ | NAM | CAB | H7 | 118.0° | 150.0° |
| OAE | CAJ | NAM | CAB | 0.8° | 0.0° |
| NAM | CAB | H5 | H6 | 120.0° | 120.1° |
| NAM | CAB | H5 | H7 | 120.0° | 120.1° |
| NAM | CAB | H6 | H7 | 120.0° | 120.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H5 | CAB | H6 | H7 | 120.0° | 119.9° |
| H8 | CAC | H9 | H10 | 120.0° | 120.1° |
