LKH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAF | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAR | sing | 1.38Å | 1.39Å | Aromatic |
| CAL | CAV | sing | 1.40Å | 1.39Å | Aromatic |
| CLA | CAR | sing | 1.74Å | 1.72Å | |
| CAR | CAG | doub | 1.39Å | 1.39Å | Aromatic |
| NAP | NAO | sing | 1.40Å | 1.21Å | |
| NAP | CAW | doub | 1.30Å | 1.34Å | |
| CAV | CAW | sing | 1.48Å | 1.33Å | |
| CAV | CAM | doub | 1.40Å | 1.39Å | Aromatic |
| NAO | CAT | sing | 1.35Å | 1.33Å | |
| CAW | NAX | sing | 1.38Å | 1.33Å | |
| CAG | CAM | sing | 1.38Å | 1.39Å | Aromatic |
| CAT | NAX | sing | 1.35Å | 1.33Å | |
| CAT | SAC | doub | 1.71Å | 1.74Å | |
| NAX | NAN | sing | 1.40Å | 1.27Å | |
| CAE | NAN | doub | 1.30Å | 1.34Å | |
| CAE | CAS | sing | 1.47Å | 1.40Å | |
| CAS | CAI | doub | 1.40Å | 1.39Å | Aromatic |
| CAS | CAH | sing | 1.40Å | 1.40Å | Aromatic |
| CAI | CAK | sing | 1.37Å | 1.39Å | Aromatic |
| CAH | CAJ | doub | 1.37Å | 1.40Å | Aromatic |
| CAK | CAU | doub | 1.40Å | 1.39Å | Aromatic |
| CAJ | CAU | sing | 1.40Å | 1.39Å | Aromatic |
| CAU | CAQ | sing | 1.48Å | 1.40Å | |
| OAB | CAQ | doub | 1.22Å | 1.25Å | |
| CAQ | OAA | sing | 1.35Å | 1.25Å | |
| CAH | H1 | sing | 1.08Å | 1.08Å | |
| CAJ | H2 | sing | 1.08Å | 1.08Å | |
| OAA | H3 | sing | 0.97Å | 0.95Å | |
| CAK | H4 | sing | 1.08Å | 1.08Å | |
| CAI | H5 | sing | 1.08Å | 1.08Å | |
| CAE | H6 | sing | 1.08Å | 1.08Å | |
| NAO | H7 | sing | 0.97Å | 1.00Å | |
| CAL | H8 | sing | 1.08Å | 1.08Å | |
| CAF | H9 | sing | 1.08Å | 1.08Å | |
| CAG | H10 | sing | 1.08Å | 1.08Å | |
| CAM | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAL | CAF | CAR | 119.9° | 120.2° |
| CAF | CAL | CAV | 120.1° | 119.9° |
| CAF | CAL | H8 | 120.0° | 120.1° |
| CAL | CAF | H9 | 120.1° | 119.9° |
| CAF | CAR | CLA | 120.1° | 119.9° |
| CAF | CAR | CAG | 120.3° | 120.2° |
| CAR | CAF | H9 | 120.0° | 119.9° |
| CAL | CAV | CAW | 118.9° | 120.1° |
| CAL | CAV | CAM | 119.4° | 119.7° |
| CAV | CAL | H8 | 119.9° | 120.0° |
| CLA | CAR | CAG | 119.6° | 119.8° |
| CAR | CAG | CAM | 119.5° | 120.1° |
| CAR | CAG | H10 | 120.3° | 119.9° |
| NAO | NAP | CAW | 109.4° | 108.0° |
| NAP | NAO | CAT | 108.5° | 107.6° |
| NAP | NAO | H7 | 125.8° | 126.2° |
| NAP | CAW | CAV | 122.4° | 125.7° |
| NAP | CAW | NAX | 109.6° | 108.5° |
| CAW | CAV | CAM | 121.6° | 120.1° |
| CAV | CAW | NAX | 127.9° | 125.8° |
| CAV | CAM | CAG | 120.7° | 119.9° |
| CAV | CAM | H11 | 119.6° | 120.1° |
| NAO | CAT | NAX | 110.3° | 107.6° |
| NAO | CAT | SAC | 123.5° | 126.2° |
| CAT | NAO | H7 | 125.7° | 126.2° |
| CAW | NAX | CAT | 102.1° | 108.3° |
| CAW | NAX | NAN | 129.9° | 125.9° |
| CAM | CAG | H10 | 120.3° | 120.0° |
| CAG | CAM | H11 | 119.7° | 120.1° |
| NAX | CAT | SAC | 126.2° | 126.2° |
| CAT | NAX | NAN | 128.0° | 125.8° |
| NAX | NAN | CAE | 118.1° | 120.1° |
| NAN | CAE | CAS | 117.1° | 120.0° |
| NAN | CAE | H6 | 121.5° | 120.0° |
| CAE | CAS | CAI | 118.6° | 120.0° |
| CAE | CAS | CAH | 122.3° | 120.0° |
| CAS | CAE | H6 | 121.5° | 120.0° |
| CAI | CAS | CAH | 119.1° | 120.0° |
| CAS | CAI | CAK | 120.3° | 120.0° |
| CAS | CAI | H5 | 119.9° | 120.1° |
| CAS | CAH | CAJ | 120.4° | 120.0° |
| CAS | CAH | H1 | 119.8° | 120.0° |
| CAI | CAK | CAU | 121.0° | 120.0° |
| CAI | CAK | H4 | 119.5° | 120.0° |
| CAK | CAI | H5 | 119.8° | 120.0° |
| CAH | CAJ | CAU | 120.3° | 120.0° |
| CAJ | CAH | H1 | 119.8° | 120.0° |
| CAH | CAJ | H2 | 119.9° | 120.0° |
| CAK | CAU | CAJ | 118.9° | 120.0° |
| CAK | CAU | CAQ | 119.2° | 120.0° |
| CAU | CAK | H4 | 119.5° | 120.0° |
| CAJ | CAU | CAQ | 121.8° | 120.0° |
| CAU | CAJ | H2 | 119.9° | 120.0° |
| CAU | CAQ | OAB | 119.6° | 120.0° |
| CAU | CAQ | OAA | 121.3° | 120.0° |
| OAB | CAQ | OAA | 119.1° | 120.0° |
| CAQ | OAA | H3 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAL | CAF | CAR | H9 | 180.0° | 180.0° |
| CAF | CAL | CAV | H8 | 180.0° | 180.0° |
| CAL | CAF | CAR | CLA | 180.0° | 180.0° |
| CAL | CAF | CAR | CAG | 0.4° | 0.0° |
| CAF | CAL | CAV | CAW | 179.3° | 180.0° |
| CAF | CAL | CAV | CAM | 1.0° | 0.3° |
| CAR | CAF | CAL | CAV | 0.8° | 0.0° |
| CAF | CAR | CLA | CAG | 179.6° | 179.9° |
| CAF | CAR | CAG | CAM | 0.2° | 0.3° |
| CAR | CAF | CAL | H8 | 179.2° | 180.0° |
| CAF | CAR | CAG | H10 | 179.8° | 180.0° |
| CAL | CAV | CAW | NAP | 26.8° | 179.8° |
| CAL | CAV | CAW | CAM | 178.3° | 179.7° |
| CAL | CAV | CAW | NAX | 154.1° | 0.1° |
| CAL | CAV | CAM | CAG | 0.7° | 0.6° |
| CAV | CAL | CAF | H9 | 179.2° | 180.0° |
| CAL | CAV | CAM | H11 | 179.2° | 179.7° |
| CLA | CAR | CAG | CAM | 179.8° | 179.7° |
| CLA | CAR | CAF | H9 | 0.0° | 0.0° |
| CLA | CAR | CAG | H10 | 0.3° | 0.0° |
| CAR | CAG | CAM | CAV | 0.4° | 0.6° |
| CAR | CAG | CAM | H10 | 180.0° | 179.7° |
| CAG | CAR | CAF | H9 | 179.6° | 180.0° |
| CAR | CAG | CAM | H11 | 179.6° | 179.7° |
| NAO | NAP | CAW | CAV | 179.5° | 180.0° |
| NAP | NAO | CAT | H7 | 180.0° | 179.9° |
| NAO | NAP | CAW | NAX | 0.2° | 0.4° |
| NAP | NAO | CAT | NAX | 0.2° | 0.1° |
| NAP | NAO | CAT | SAC | 179.8° | 179.9° |
| NAP | CAW | CAV | NAX | 179.2° | 179.6° |
| NAP | CAW | CAV | CAM | 151.5° | 0.0° |
| CAW | NAP | NAO | CAT | 0.2° | 0.3° |
| NAP | CAW | NAX | CAT | 0.0° | 0.3° |
| NAP | CAW | NAX | NAN | 179.5° | 179.9° |
| CAW | NAP | NAO | H7 | 179.8° | 179.8° |
| CAW | CAV | CAM | CAG | 179.0° | 179.7° |
| CAV | CAW | NAX | CAT | 179.3° | 180.0° |
| CAV | CAW | NAX | NAN | 0.3° | 0.2° |
| CAW | CAV | CAL | H8 | 0.7° | 0.0° |
| CAW | CAV | CAM | H11 | 1.0° | 0.0° |
| CAM | CAV | CAW | NAX | 27.6° | 179.6° |
| CAV | CAM | CAG | H11 | 180.0° | 179.7° |
| CAM | CAV | CAL | H8 | 179.0° | 179.7° |
| CAV | CAM | CAG | H10 | 179.7° | 179.7° |
| NAO | CAT | NAX | CAW | 0.1° | 0.2° |
| NAO | CAT | NAX | SAC | 179.9° | 179.9° |
| NAO | CAT | NAX | NAN | 179.7° | 180.0° |
| CAW | NAX | CAT | NAN | 179.6° | 179.8° |
| CAW | NAX | CAT | SAC | 180.0° | 179.7° |
| CAW | NAX | NAN | CAE | 96.3° | 173.7° |
| CAT | NAX | NAN | CAE | 84.2° | 6.1° |
| NAX | CAT | NAO | H7 | 179.8° | 180.0° |
| SAC | CAT | NAX | NAN | 0.4° | 0.1° |
| SAC | CAT | NAO | H7 | 0.2° | 0.2° |
| NAX | NAN | CAE | CAS | 179.9° | 175.0° |
| NAX | NAN | CAE | H6 | 0.1° | 5.0° |
| NAN | CAE | CAS | H6 | 180.0° | 180.0° |
| NAN | CAE | CAS | CAI | 128.2° | 180.0° |
| NAN | CAE | CAS | CAH | 52.3° | 0.5° |
| CAE | CAS | CAI | CAH | 179.6° | 179.5° |
| CAE | CAS | CAI | CAK | 179.8° | 180.0° |
| CAE | CAS | CAH | CAJ | 179.8° | 180.0° |
| CAE | CAS | CAH | H1 | 0.2° | 0.3° |
| CAE | CAS | CAI | H5 | 0.2° | 0.2° |
| CAS | CAI | CAK | H5 | 180.0° | 179.8° |
| CAI | CAS | CAH | CAJ | 0.2° | 0.5° |
| CAS | CAI | CAK | CAU | 0.0° | 0.2° |
| CAI | CAS | CAH | H1 | 179.8° | 179.8° |
| CAS | CAI | CAK | H4 | 179.9° | 179.8° |
| CAI | CAS | CAE | H6 | 51.8° | 0.0° |
| CAH | CAS | CAI | CAK | 0.2° | 0.5° |
| CAS | CAH | CAJ | H1 | 180.0° | 179.7° |
| CAS | CAH | CAJ | CAU | 0.1° | 0.3° |
| CAS | CAH | CAJ | H2 | 179.9° | 179.8° |
| CAH | CAS | CAI | H5 | 179.8° | 179.7° |
| CAH | CAS | CAE | H6 | 127.7° | 179.5° |
| CAI | CAK | CAU | H4 | 180.0° | 180.0° |
| CAI | CAK | CAU | CAJ | 0.2° | 0.0° |
| CAI | CAK | CAU | CAQ | 179.7° | 180.0° |
| CAH | CAJ | CAU | CAK | 0.3° | 0.1° |
| CAH | CAJ | CAU | H2 | 180.0° | 179.9° |
| CAH | CAJ | CAU | CAQ | 179.7° | 180.0° |
| CAK | CAU | CAJ | CAQ | 179.4° | 180.0° |
| CAK | CAU | CAQ | OAB | 66.9° | 180.0° |
| CAK | CAU | CAQ | OAA | 111.7° | 0.0° |
| CAK | CAU | CAJ | H2 | 179.7° | 180.0° |
| CAU | CAK | CAI | H5 | 180.0° | 180.0° |
| CAJ | CAU | CAQ | OAB | 112.5° | 0.0° |
| CAJ | CAU | CAQ | OAA | 68.9° | 179.9° |
| CAU | CAJ | CAH | H1 | 179.9° | 180.0° |
| CAJ | CAU | CAK | H4 | 179.8° | 180.0° |
| CAU | CAQ | OAB | OAA | 178.7° | 179.9° |
| CAQ | CAU | CAJ | H2 | 0.3° | 0.1° |
| CAU | CAQ | OAA | H3 | 178.6° | 180.0° |
| CAQ | CAU | CAK | H4 | 0.4° | 0.0° |
| OAB | CAQ | OAA | H3 | 0.0° | 0.1° |
| H1 | CAH | CAJ | H2 | 0.1° | 0.1° |
| H4 | CAK | CAI | H5 | 0.0° | 0.0° |
| H8 | CAL | CAF | H9 | 0.8° | 0.0° |
| H10 | CAG | CAM | H11 | 0.3° | 0.0° |
