OPW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAN | CAO | doub | 1.32Å | 1.32Å | Aromatic |
| NAN | CAM | sing | 1.32Å | 1.32Å | Aromatic |
| CAO | CAP | sing | 1.39Å | 1.38Å | Aromatic |
| CAS | CAR | sing | 1.51Å | 1.53Å | |
| CAR | OAT | doub | 1.21Å | 1.19Å | |
| CAR | NAQ | sing | 1.35Å | 1.46Å | |
| CAM | CAL | doub | 1.40Å | 1.38Å | Aromatic |
| CAP | NAQ | sing | 1.40Å | 1.46Å | |
| CAP | CAU | doub | 1.39Å | 1.39Å | Aromatic |
| CAL | CAU | sing | 1.40Å | 1.39Å | Aromatic |
| CAL | CAH | sing | 1.48Å | 1.52Å | |
| CAH | NAI | doub | 1.29Å | 1.32Å | Aromatic |
| CAH | SAG | sing | 1.76Å | 1.70Å | Aromatic |
| NAI | CAJ | sing | 1.34Å | 1.39Å | Aromatic |
| SAG | CAF | sing | 1.76Å | 1.72Å | Aromatic |
| CAJ | CAF | doub | 1.40Å | 1.39Å | Aromatic |
| CAJ | CAK | sing | 1.41Å | 1.41Å | Aromatic |
| CAF | CAE | sing | 1.39Å | 1.39Å | Aromatic |
| CAK | CAC | doub | 1.38Å | 1.38Å | Aromatic |
| CAE | CAD | doub | 1.38Å | 1.40Å | Aromatic |
| CAC | CAD | sing | 1.39Å | 1.40Å | Aromatic |
| CAC | OAB | sing | 1.36Å | 1.40Å | |
| CAA | OAB | sing | 1.43Å | 1.40Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAD | H4 | sing | 1.08Å | 1.08Å | |
| CAE | H5 | sing | 1.08Å | 1.08Å | |
| CAK | H6 | sing | 1.08Å | 1.08Å | |
| CAM | H7 | sing | 1.08Å | 1.08Å | |
| CAO | H8 | sing | 1.08Å | 1.08Å | |
| CAS | H9 | sing | 1.09Å | 1.10Å | |
| CAS | H10 | sing | 1.09Å | 1.10Å | |
| CAS | H11 | sing | 1.09Å | 1.10Å | |
| CAU | H12 | sing | 1.08Å | 1.08Å | |
| NAQ | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAO | NAN | CAM | 122.5° | 122.0° |
| NAN | CAO | CAP | 121.1° | 120.9° |
| NAN | CAO | H8 | 119.5° | 119.6° |
| NAN | CAM | CAL | 119.1° | 120.7° |
| NAN | CAM | H7 | 120.5° | 119.6° |
| CAO | CAP | NAQ | 119.9° | 120.4° |
| CAO | CAP | CAU | 118.8° | 119.2° |
| CAP | CAO | H8 | 119.5° | 119.5° |
| CAS | CAR | OAT | 118.9° | 120.0° |
| CAS | CAR | NAQ | 122.5° | 119.9° |
| CAR | CAS | H9 | 109.5° | 109.5° |
| CAR | CAS | H10 | 109.5° | 109.5° |
| CAR | CAS | H11 | 109.5° | 109.5° |
| OAT | CAR | NAQ | 118.6° | 120.0° |
| CAR | NAQ | CAP | 124.4° | 120.0° |
| CAR | NAQ | H13 | 117.8° | 120.1° |
| CAM | CAL | CAU | 120.9° | 118.9° |
| CAM | CAL | CAH | 120.5° | 120.5° |
| CAL | CAM | H7 | 120.5° | 119.6° |
| NAQ | CAP | CAU | 121.4° | 120.4° |
| CAP | NAQ | H13 | 117.8° | 120.0° |
| CAP | CAU | CAL | 117.7° | 118.2° |
| CAP | CAU | H12 | 121.2° | 120.9° |
| CAU | CAL | CAH | 118.6° | 120.5° |
| CAL | CAU | H12 | 121.1° | 120.9° |
| CAL | CAH | NAI | 124.5° | 124.8° |
| CAL | CAH | SAG | 128.1° | 124.8° |
| NAI | CAH | SAG | 107.4° | 110.4° |
| CAH | NAI | CAJ | 116.6° | 117.9° |
| CAH | SAG | CAF | 96.5° | 90.4° |
| NAI | CAJ | CAF | 114.0° | 112.9° |
| NAI | CAJ | CAK | 125.1° | 128.7° |
| SAG | CAF | CAJ | 105.6° | 108.4° |
| SAG | CAF | CAE | 135.3° | 131.2° |
| CAF | CAJ | CAK | 120.9° | 118.4° |
| CAJ | CAF | CAE | 119.1° | 120.5° |
| CAJ | CAK | CAC | 119.7° | 120.4° |
| CAJ | CAK | H6 | 120.1° | 119.8° |
| CAF | CAE | CAD | 120.2° | 120.2° |
| CAF | CAE | H5 | 119.9° | 119.8° |
| CAK | CAC | CAD | 119.5° | 120.6° |
| CAK | CAC | OAB | 120.5° | 119.7° |
| CAC | CAK | H6 | 120.1° | 119.8° |
| CAE | CAD | CAC | 120.6° | 120.0° |
| CAE | CAD | H4 | 119.7° | 120.0° |
| CAD | CAE | H5 | 119.9° | 119.9° |
| CAD | CAC | OAB | 120.0° | 119.7° |
| CAC | CAD | H4 | 119.7° | 120.1° |
| CAC | OAB | CAA | 115.1° | 117.0° |
| OAB | CAA | H1 | 109.5° | 109.4° |
| OAB | CAA | H2 | 109.4° | 109.5° |
| OAB | CAA | H3 | 109.5° | 109.5° |
| H1 | CAA | H2 | 109.5° | 109.4° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H9 | CAS | H10 | 109.5° | 109.4° |
| H9 | CAS | H11 | 109.5° | 109.5° |
| H10 | CAS | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAN | CAO | CAP | H8 | 180.0° | 179.5° |
| CAO | NAN | CAM | CAL | 0.6° | 0.1° |
| NAN | CAO | CAP | NAQ | 179.0° | 179.5° |
| NAN | CAO | CAP | CAU | 0.2° | 0.5° |
| CAO | NAN | CAM | H7 | 179.3° | 180.0° |
| CAM | NAN | CAO | CAP | 0.5° | 0.2° |
| NAN | CAM | CAL | H7 | 180.0° | 179.9° |
| NAN | CAM | CAL | CAU | 0.0° | 0.1° |
| NAN | CAM | CAL | CAH | 179.8° | 179.7° |
| CAM | NAN | CAO | H8 | 179.5° | 179.7° |
| CAO | CAP | NAQ | CAR | 117.0° | 147.3° |
| CAO | CAP | NAQ | CAU | 178.8° | 180.0° |
| CAO | CAP | CAU | CAL | 0.8° | 0.5° |
| CAO | CAP | CAU | H12 | 179.2° | 179.4° |
| CAO | CAP | NAQ | H13 | 63.1° | 32.7° |
| CAS | CAR | OAT | NAQ | 179.9° | 180.0° |
| CAS | CAR | NAQ | CAP | 0.2° | 174.7° |
| CAR | CAS | H9 | H10 | 120.0° | 120.0° |
| CAR | CAS | H9 | H11 | 120.0° | 120.0° |
| CAR | CAS | H10 | H11 | 120.0° | 120.0° |
| CAS | CAR | NAQ | H13 | 179.8° | 5.2° |
| OAT | CAR | NAQ | CAP | 180.0° | 5.3° |
| OAT | CAR | CAS | H9 | 0.0° | 0.0° |
| OAT | CAR | CAS | H10 | 120.0° | 120.0° |
| OAT | CAR | CAS | H11 | 120.0° | 120.0° |
| OAT | CAR | NAQ | H13 | 0.1° | 174.7° |
| CAR | NAQ | CAP | H13 | 180.0° | 180.0° |
| CAR | NAQ | CAP | CAU | 64.2° | 32.6° |
| NAQ | CAR | CAS | H9 | 179.9° | 180.0° |
| NAQ | CAR | CAS | H10 | 60.1° | 60.0° |
| NAQ | CAR | CAS | H11 | 59.8° | 60.0° |
| CAM | CAL | CAU | CAP | 0.7° | 0.2° |
| CAM | CAL | CAU | CAH | 179.8° | 179.8° |
| CAM | CAL | CAH | NAI | 151.6° | 0.2° |
| CAM | CAL | CAH | SAG | 28.1° | 179.8° |
| CAM | CAL | CAU | H12 | 179.3° | 179.7° |
| NAQ | CAP | CAU | CAL | 179.6° | 179.5° |
| NAQ | CAP | CAO | H8 | 0.9° | 0.0° |
| NAQ | CAP | CAU | H12 | 0.4° | 0.6° |
| CAP | CAU | CAL | H12 | 180.0° | 179.9° |
| CAP | CAU | CAL | CAH | 179.1° | 180.0° |
| CAU | CAP | CAO | H8 | 179.8° | 180.0° |
| CAU | CAP | NAQ | H13 | 115.7° | 147.4° |
| CAU | CAL | CAH | NAI | 28.2° | 180.0° |
| CAU | CAL | CAH | SAG | 152.1° | 0.0° |
| CAU | CAL | CAM | H7 | 180.0° | 180.0° |
| CAL | CAH | NAI | SAG | 179.7° | 180.0° |
| CAL | CAH | NAI | CAJ | 180.0° | 180.0° |
| CAL | CAH | SAG | CAF | 179.9° | 180.0° |
| CAH | CAL | CAM | H7 | 0.2° | 0.2° |
| CAH | CAL | CAU | H12 | 0.9° | 0.1° |
| NAI | CAH | SAG | CAF | 0.2° | 0.0° |
| CAH | NAI | CAJ | CAF | 0.2° | 0.1° |
| CAH | NAI | CAJ | CAK | 180.0° | 179.7° |
| SAG | CAH | NAI | CAJ | 0.2° | 0.1° |
| CAH | SAG | CAF | CAJ | 0.1° | 0.0° |
| CAH | SAG | CAF | CAE | 179.7° | 180.0° |
| NAI | CAJ | CAF | SAG | 0.0° | 0.1° |
| NAI | CAJ | CAF | CAK | 179.8° | 179.8° |
| NAI | CAJ | CAF | CAE | 179.9° | 180.0° |
| NAI | CAJ | CAK | CAC | 180.0° | 179.8° |
| NAI | CAJ | CAK | H6 | 0.1° | 0.2° |
| SAG | CAF | CAJ | CAE | 179.8° | 179.9° |
| SAG | CAF | CAJ | CAK | 179.9° | 179.8° |
| SAG | CAF | CAE | CAD | 179.9° | 180.0° |
| SAG | CAF | CAE | H5 | 0.1° | 0.0° |
| CAF | CAJ | CAK | CAC | 0.2° | 0.4° |
| CAJ | CAF | CAE | CAD | 0.3° | 0.1° |
| CAJ | CAF | CAE | H5 | 179.7° | 180.0° |
| CAF | CAJ | CAK | H6 | 179.8° | 180.0° |
| CAK | CAJ | CAF | CAE | 0.3° | 0.2° |
| CAJ | CAK | CAC | H6 | 180.0° | 179.6° |
| CAJ | CAK | CAC | CAD | 0.2° | 0.5° |
| CAJ | CAK | CAC | OAB | 180.0° | 179.8° |
| CAF | CAE | CAD | H5 | 180.0° | 179.9° |
| CAF | CAE | CAD | CAC | 0.2° | 0.1° |
| CAF | CAE | CAD | H4 | 179.8° | 180.0° |
| CAK | CAC | CAD | CAE | 0.2° | 0.2° |
| CAK | CAC | CAD | OAB | 179.9° | 179.7° |
| CAK | CAC | OAB | CAA | 11.5° | 179.7° |
| CAK | CAC | CAD | H4 | 179.8° | 179.8° |
| CAE | CAD | CAC | H4 | 180.0° | 180.0° |
| CAE | CAD | CAC | OAB | 180.0° | 180.0° |
| CAD | CAC | OAB | CAA | 168.7° | 0.0° |
| CAC | CAD | CAE | H5 | 179.8° | 180.0° |
| CAD | CAC | CAK | H6 | 179.8° | 180.0° |
| CAC | OAB | CAA | H1 | 180.0° | 60.0° |
| CAC | OAB | CAA | H2 | 60.0° | 180.0° |
| CAC | OAB | CAA | H3 | 60.0° | 60.0° |
| OAB | CAC | CAD | H4 | 0.0° | 0.0° |
| OAB | CAC | CAK | H6 | 0.0° | 0.2° |
| OAB | CAA | H1 | H2 | 120.0° | 120.0° |
| OAB | CAA | H1 | H3 | 120.0° | 120.0° |
| OAB | CAA | H2 | H3 | 120.0° | 120.1° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H4 | CAD | CAE | H5 | 0.2° | 0.0° |
| H9 | CAS | H10 | H11 | 120.0° | 120.0° |
