HHL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAL | OAH | sing | 1.43Å | 1.43Å | |
| OAH | CAF | sing | 1.36Å | 1.36Å | |
| CAK | OAG | sing | 1.43Å | 1.43Å | |
| CAE | CAF | doub | 1.39Å | 1.39Å | Aromatic |
| CAE | CAD | sing | 1.39Å | 1.39Å | Aromatic |
| CAF | CAA | sing | 1.39Å | 1.39Å | Aromatic |
| OAG | CAD | sing | 1.36Å | 1.37Å | |
| CAD | CAC | doub | 1.39Å | 1.39Å | Aromatic |
| CAA | CL2 | sing | 1.74Å | 1.71Å | |
| CAA | CAB | doub | 1.38Å | 1.39Å | Aromatic |
| CAC | CAB | sing | 1.38Å | 1.39Å | Aromatic |
| CAC | CL1 | sing | 1.74Å | 1.72Å | |
| CAB | CAM | sing | 1.51Å | 1.41Å | |
| CAM | OAN | sing | 1.43Å | 1.43Å | |
| OAN | CAO | sing | 1.36Å | 1.37Å | |
| CAO | CAT | doub | 1.39Å | 1.39Å | Aromatic |
| CAO | CAP | sing | 1.39Å | 1.39Å | Aromatic |
| CAT | NAS | sing | 1.32Å | 1.41Å | Aromatic |
| CAP | NAQ | doub | 1.32Å | 1.40Å | Aromatic |
| CBB | CBA | sing | 1.51Å | 1.40Å | |
| NAS | CAR | doub | 1.32Å | 1.35Å | Aromatic |
| NAQ | CAR | sing | 1.32Å | 1.34Å | Aromatic |
| CAR | NAU | sing | 1.39Å | 1.35Å | |
| CBA | CAZ | doub | 1.38Å | 1.39Å | Aromatic |
| CBA | CAV | sing | 1.39Å | 1.39Å | Aromatic |
| NAU | CAV | sing | 1.40Å | 1.34Å | |
| CAZ | CAY | sing | 1.38Å | 1.39Å | Aromatic |
| CAV | CAW | doub | 1.40Å | 1.39Å | Aromatic |
| CAY | CAX | doub | 1.38Å | 1.39Å | Aromatic |
| CAW | NBC | sing | 1.40Å | 1.34Å | |
| CAW | CAX | sing | 1.39Å | 1.39Å | Aromatic |
| NBC | CBD | sing | 1.35Å | 1.35Å | |
| CBD | OBF | doub | 1.22Å | 1.23Å | |
| CBD | CBE | sing | 1.47Å | 1.53Å | |
| FBG | CBE | sing | 1.35Å | 1.39Å | |
| CBH | CBE | doub | 1.33Å | 1.53Å | |
| CBH | H1 | sing | 1.08Å | 1.08Å | |
| CBH | H2 | sing | 1.08Å | 1.08Å | |
| NBC | H5 | sing | 0.97Å | 1.00Å | |
| CAX | H6 | sing | 1.08Å | 1.08Å | |
| CAY | H7 | sing | 1.08Å | 1.08Å | |
| CAZ | H8 | sing | 1.08Å | 1.08Å | |
| CBB | H9 | sing | 1.09Å | 1.10Å | |
| CBB | H10 | sing | 1.09Å | 1.10Å | |
| CBB | H11 | sing | 1.09Å | 1.10Å | |
| NAU | H12 | sing | 0.97Å | 1.00Å | |
| CAT | H13 | sing | 1.08Å | 1.08Å | |
| CAP | H14 | sing | 1.08Å | 1.08Å | |
| CAM | H15 | sing | 1.09Å | 1.10Å | |
| CAM | H16 | sing | 1.09Å | 1.10Å | |
| CAL | H17 | sing | 1.09Å | 1.10Å | |
| CAL | H18 | sing | 1.09Å | 1.10Å | |
| CAL | H19 | sing | 1.09Å | 1.10Å | |
| CAE | H20 | sing | 1.08Å | 1.08Å | |
| CAK | H21 | sing | 1.09Å | 1.10Å | |
| CAK | H22 | sing | 1.09Å | 1.10Å | |
| CAK | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAL | OAH | CAF | 110.6° | 117.0° |
| OAH | CAL | H17 | 109.5° | 109.5° |
| OAH | CAL | H18 | 109.4° | 109.5° |
| OAH | CAL | H19 | 109.5° | 109.4° |
| OAH | CAF | CAE | 122.7° | 120.0° |
| OAH | CAF | CAA | 116.2° | 120.0° |
| CAK | OAG | CAD | 112.5° | 117.0° |
| OAG | CAK | H21 | 109.5° | 109.5° |
| OAG | CAK | H22 | 109.5° | 109.5° |
| OAG | CAK | H23 | 109.5° | 109.5° |
| CAF | CAE | CAD | 118.2° | 119.9° |
| CAE | CAF | CAA | 121.1° | 120.0° |
| CAF | CAE | H20 | 120.9° | 120.0° |
| CAE | CAD | OAG | 122.5° | 120.1° |
| CAE | CAD | CAC | 121.3° | 119.9° |
| CAD | CAE | H20 | 120.9° | 120.0° |
| CAF | CAA | CL2 | 119.5° | 120.0° |
| CAF | CAA | CAB | 120.3° | 120.0° |
| OAG | CAD | CAC | 116.2° | 120.0° |
| CAD | CAC | CAB | 120.1° | 120.1° |
| CAD | CAC | CL1 | 119.0° | 120.0° |
| CL2 | CAA | CAB | 120.2° | 120.0° |
| CAA | CAB | CAC | 119.0° | 120.1° |
| CAA | CAB | CAM | 119.3° | 120.0° |
| CAB | CAC | CL1 | 121.0° | 120.0° |
| CAC | CAB | CAM | 121.7° | 120.0° |
| CAB | CAM | OAN | 110.2° | 109.5° |
| CAB | CAM | H15 | 109.3° | 109.5° |
| CAB | CAM | H16 | 109.3° | 109.5° |
| CAM | OAN | CAO | 116.3° | 117.0° |
| OAN | CAM | H15 | 109.3° | 109.5° |
| OAN | CAM | H16 | 109.3° | 109.4° |
| OAN | CAO | CAT | 123.1° | 120.7° |
| OAN | CAO | CAP | 118.9° | 120.8° |
| CAT | CAO | CAP | 117.9° | 118.5° |
| CAO | CAT | NAS | 119.6° | 119.1° |
| CAO | CAT | H13 | 120.2° | 120.5° |
| CAO | CAP | NAQ | 120.1° | 119.1° |
| CAO | CAP | H14 | 120.0° | 120.5° |
| CAT | NAS | CAR | 121.4° | 120.8° |
| NAS | CAT | H13 | 120.2° | 120.4° |
| CAP | NAQ | CAR | 121.5° | 120.8° |
| NAQ | CAP | H14 | 120.0° | 120.4° |
| CBB | CBA | CAZ | 118.9° | 120.0° |
| CBB | CBA | CAV | 122.8° | 120.0° |
| CBA | CBB | H9 | 109.5° | 109.4° |
| CBA | CBB | H10 | 109.4° | 109.5° |
| CBA | CBB | H11 | 109.4° | 109.5° |
| NAS | CAR | NAQ | 119.5° | 121.7° |
| NAS | CAR | NAU | 123.0° | 119.2° |
| NAQ | CAR | NAU | 117.4° | 119.1° |
| CAR | NAU | CAV | 121.8° | 120.0° |
| CAR | NAU | H12 | 119.1° | 120.0° |
| CAZ | CBA | CAV | 118.4° | 120.0° |
| CBA | CAZ | CAY | 120.9° | 120.2° |
| CBA | CAZ | H8 | 119.6° | 119.9° |
| CBA | CAV | NAU | 120.5° | 120.1° |
| CBA | CAV | CAW | 121.2° | 119.8° |
| NAU | CAV | CAW | 118.3° | 120.1° |
| CAV | NAU | H12 | 119.1° | 120.0° |
| CAZ | CAY | CAX | 120.2° | 120.3° |
| CAZ | CAY | H7 | 119.9° | 119.8° |
| CAY | CAZ | H8 | 119.5° | 120.0° |
| CAV | CAW | NBC | 116.9° | 120.1° |
| CAV | CAW | CAX | 119.7° | 119.8° |
| CAY | CAX | CAW | 119.7° | 120.0° |
| CAY | CAX | H6 | 120.2° | 120.0° |
| CAX | CAY | H7 | 119.9° | 119.9° |
| NBC | CAW | CAX | 123.4° | 120.1° |
| CAW | NBC | CBD | 122.1° | 120.0° |
| CAW | NBC | H5 | 119.0° | 120.0° |
| CAW | CAX | H6 | 120.2° | 120.0° |
| NBC | CBD | OBF | 126.5° | 120.0° |
| NBC | CBD | CBE | 113.7° | 120.0° |
| CBD | NBC | H5 | 119.0° | 120.0° |
| OBF | CBD | CBE | 119.8° | 120.0° |
| CBD | CBE | FBG | 109.7° | 120.0° |
| CBD | CBE | CBH | 109.8° | 120.0° |
| FBG | CBE | CBH | 109.6° | 120.0° |
| CBE | CBH | H1 | 120.0° | 120.0° |
| CBE | CBH | H2 | 120.0° | 120.0° |
| H1 | CBH | H2 | 120.0° | 120.0° |
| H9 | CBB | H10 | 109.5° | 109.5° |
| H9 | CBB | H11 | 109.5° | 109.5° |
| H10 | CBB | H11 | 109.5° | 109.5° |
| H15 | CAM | H16 | 109.5° | 109.5° |
| H17 | CAL | H18 | 109.5° | 109.5° |
| H17 | CAL | H19 | 109.5° | 109.5° |
| H18 | CAL | H19 | 109.4° | 109.5° |
| H21 | CAK | H22 | 109.5° | 109.5° |
| H21 | CAK | H23 | 109.5° | 109.5° |
| H22 | CAK | H23 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAL | OAH | CAF | CAE | 28.0° | 0.0° |
| CAL | OAH | CAF | CAA | 152.4° | 180.0° |
| OAH | CAL | H17 | H18 | 120.0° | 120.0° |
| OAH | CAL | H17 | H19 | 120.0° | 120.0° |
| OAH | CAL | H18 | H19 | 120.0° | 119.9° |
| OAH | CAF | CAE | CAA | 179.6° | 180.0° |
| OAH | CAF | CAE | CAD | 179.9° | 179.7° |
| OAH | CAF | CAA | CL2 | 0.1° | 0.1° |
| OAH | CAF | CAA | CAB | 179.8° | 179.9° |
| CAF | OAH | CAL | H17 | 180.0° | 180.0° |
| CAF | OAH | CAL | H18 | 60.0° | 60.0° |
| CAF | OAH | CAL | H19 | 60.0° | 60.0° |
| OAH | CAF | CAE | H20 | 0.0° | 0.1° |
| CAK | OAG | CAD | CAE | 12.7° | 0.1° |
| CAK | OAG | CAD | CAC | 167.2° | 179.7° |
| OAG | CAK | H21 | H22 | 120.0° | 120.0° |
| OAG | CAK | H21 | H23 | 120.0° | 120.0° |
| OAG | CAK | H22 | H23 | 120.0° | 120.0° |
| CAF | CAE | CAD | H20 | 180.0° | 179.7° |
| CAF | CAE | CAD | OAG | 180.0° | 180.0° |
| CAF | CAE | CAD | CAC | 0.0° | 0.3° |
| CAE | CAF | CAA | CL2 | 179.7° | 179.9° |
| CAE | CAF | CAA | CAB | 0.5° | 0.0° |
| CAD | CAE | CAF | CAA | 0.3° | 0.3° |
| CAE | CAD | OAG | CAC | 180.0° | 179.7° |
| CAE | CAD | CAC | CAB | 0.0° | 0.1° |
| CAE | CAD | CAC | CL1 | 179.6° | 180.0° |
| CAF | CAA | CL2 | CAB | 179.7° | 179.9° |
| CAF | CAA | CAB | CAC | 0.4° | 0.3° |
| CAF | CAA | CAB | CAM | 180.0° | 180.0° |
| CAA | CAF | CAE | H20 | 179.6° | 180.0° |
| OAG | CAD | CAC | CAB | 179.9° | 179.7° |
| OAG | CAD | CAC | CL1 | 0.5° | 0.3° |
| OAG | CAD | CAE | H20 | 0.0° | 0.3° |
| CAD | OAG | CAK | H21 | 180.0° | 60.0° |
| CAD | OAG | CAK | H22 | 60.0° | 180.0° |
| CAD | OAG | CAK | H23 | 60.0° | 60.0° |
| CAD | CAC | CAB | CAA | 0.2° | 0.3° |
| CAD | CAC | CAB | CL1 | 179.6° | 179.9° |
| CAD | CAC | CAB | CAM | 179.7° | 179.9° |
| CAC | CAD | CAE | H20 | 179.9° | 180.0° |
| CL2 | CAA | CAB | CAC | 179.8° | 179.8° |
| CL2 | CAA | CAB | CAM | 0.3° | 0.1° |
| CAA | CAB | CAC | CAM | 179.5° | 179.7° |
| CAA | CAB | CAC | CL1 | 179.8° | 179.7° |
| CAA | CAB | CAM | OAN | 86.3° | 90.3° |
| CAA | CAB | CAM | H15 | 33.8° | 149.7° |
| CAA | CAB | CAM | H16 | 153.6° | 29.7° |
| CAC | CAB | CAM | OAN | 94.2° | 90.0° |
| CAC | CAB | CAM | H15 | 145.7° | 30.0° |
| CAC | CAB | CAM | H16 | 25.9° | 150.0° |
| CL1 | CAC | CAB | CAM | 0.7° | 0.0° |
| CAB | CAM | OAN | H15 | 120.1° | 120.0° |
| CAB | CAM | OAN | H16 | 120.1° | 120.0° |
| CAB | CAM | OAN | CAO | 146.8° | 180.0° |
| CAB | CAM | H15 | H16 | 119.6° | 120.0° |
| CAM | OAN | CAO | CAT | 37.7° | 180.0° |
| CAM | OAN | CAO | CAP | 143.2° | 0.2° |
| OAN | CAM | H15 | H16 | 119.7° | 120.0° |
| OAN | CAO | CAT | CAP | 179.1° | 179.7° |
| OAN | CAO | CAT | NAS | 179.5° | 180.0° |
| OAN | CAO | CAP | NAQ | 179.6° | 180.0° |
| OAN | CAO | CAT | H13 | 0.5° | 0.0° |
| OAN | CAO | CAP | H14 | 0.4° | 0.0° |
| CAO | OAN | CAM | H15 | 26.7° | 60.0° |
| CAO | OAN | CAM | H16 | 93.1° | 60.0° |
| CAO | CAT | NAS | H13 | 180.0° | 180.0° |
| CAT | CAO | CAP | NAQ | 0.5° | 0.3° |
| CAO | CAT | NAS | CAR | 0.4° | 0.0° |
| CAT | CAO | CAP | H14 | 179.5° | 179.7° |
| CAP | CAO | CAT | NAS | 0.4° | 0.3° |
| CAO | CAP | NAQ | H14 | 180.0° | 180.0° |
| CAO | CAP | NAQ | CAR | 0.5° | 0.0° |
| CAP | CAO | CAT | H13 | 179.6° | 179.8° |
| CAT | NAS | CAR | NAQ | 0.4° | 0.3° |
| CAT | NAS | CAR | NAU | 179.3° | 180.0° |
| CAP | NAQ | CAR | NAS | 0.5° | 0.3° |
| CAP | NAQ | CAR | NAU | 179.4° | 180.0° |
| CBB | CBA | CAZ | CAV | 179.4° | 179.8° |
| CBB | CBA | CAV | NAU | 1.2° | 0.2° |
| CBB | CBA | CAZ | CAY | 179.8° | 179.9° |
| CBB | CBA | CAV | CAW | 179.8° | 179.7° |
| CBB | CBA | CAZ | H8 | 0.2° | 0.0° |
| CBA | CBB | H9 | H10 | 120.0° | 120.0° |
| CBA | CBB | H9 | H11 | 120.0° | 120.0° |
| CBA | CBB | H10 | H11 | 120.0° | 120.0° |
| NAS | CAR | NAQ | NAU | 179.0° | 179.7° |
| NAS | CAR | NAU | CAV | 18.3° | 179.0° |
| NAS | CAR | NAU | H12 | 161.7° | 0.9° |
| CAR | NAS | CAT | H13 | 179.6° | 180.0° |
| NAQ | CAR | NAU | CAV | 162.8° | 1.3° |
| NAQ | CAR | NAU | H12 | 17.2° | 178.7° |
| CAR | NAQ | CAP | H14 | 179.5° | 180.0° |
| CAR | NAU | CAV | CBA | 78.6° | 127.4° |
| CAR | NAU | CAV | H12 | 180.0° | 180.0° |
| CAR | NAU | CAV | CAW | 102.8° | 53.0° |
| CAZ | CBA | CAV | NAU | 179.3° | 180.0° |
| CBA | CAZ | CAY | H8 | 180.0° | 179.9° |
| CAZ | CBA | CAV | CAW | 0.8° | 0.5° |
| CBA | CAZ | CAY | CAX | 0.1° | 0.0° |
| CBA | CAZ | CAY | H7 | 179.9° | 180.0° |
| CAZ | CBA | CBB | H9 | 90.3° | 90.0° |
| CAZ | CBA | CBB | H10 | 149.7° | 150.0° |
| CAZ | CBA | CBB | H11 | 29.7° | 29.9° |
| CBA | CAV | NAU | CAW | 178.6° | 179.5° |
| CAV | CBA | CAZ | CAY | 0.8° | 0.3° |
| CBA | CAV | CAW | NBC | 178.3° | 179.8° |
| CBA | CAV | CAW | CAX | 0.1° | 0.5° |
| CAV | CBA | CAZ | H8 | 179.2° | 179.8° |
| CAV | CBA | CBB | H9 | 90.3° | 89.8° |
| CAV | CBA | CBB | H10 | 29.7° | 30.2° |
| CAV | CBA | CBB | H11 | 149.7° | 150.3° |
| CBA | CAV | NAU | H12 | 101.4° | 52.6° |
| NAU | CAV | CAW | NBC | 0.3° | 0.2° |
| NAU | CAV | CAW | CAX | 178.5° | 180.0° |
| CAZ | CAY | CAX | H7 | 180.0° | 180.0° |
| CAZ | CAY | CAX | CAW | 1.1° | 0.1° |
| CAZ | CAY | CAX | H6 | 178.9° | 180.0° |
| CAV | CAW | CAX | CAY | 1.0° | 0.2° |
| CAV | CAW | NBC | CAX | 178.1° | 179.8° |
| CAV | CAW | NBC | CBD | 146.6° | 65.5° |
| CAV | CAW | NBC | H5 | 33.4° | 114.5° |
| CAV | CAW | CAX | H6 | 179.0° | 179.8° |
| CAW | CAV | NAU | H12 | 77.2° | 127.0° |
| CAY | CAX | CAW | NBC | 179.1° | 180.0° |
| CAY | CAX | CAW | H6 | 180.0° | 180.0° |
| CAX | CAY | CAZ | H8 | 179.8° | 179.9° |
| CAW | NBC | CBD | H5 | 180.0° | 179.9° |
| CAW | NBC | CBD | OBF | 3.6° | 5.8° |
| CAW | NBC | CBD | CBE | 178.1° | 174.2° |
| NBC | CAW | CAX | H6 | 0.9° | 0.0° |
| CAX | CAW | NBC | CBD | 35.3° | 114.7° |
| CAX | CAW | NBC | H5 | 144.7° | 65.3° |
| CAW | CAX | CAY | H7 | 179.0° | 180.0° |
| NBC | CBD | OBF | CBE | 178.3° | 179.9° |
| NBC | CBD | CBE | FBG | 14.1° | 5.5° |
| NBC | CBD | CBE | CBH | 106.3° | 174.5° |
| OBF | CBD | CBE | FBG | 167.4° | 174.4° |
| OBF | CBD | CBE | CBH | 72.2° | 5.6° |
| OBF | CBD | NBC | H5 | 176.4° | 174.2° |
| CBD | CBE | FBG | CBH | 120.5° | 180.0° |
| CBD | CBE | CBH | H1 | 120.5° | 180.0° |
| CBD | CBE | CBH | H2 | 59.5° | 0.2° |
| CBE | CBD | NBC | H5 | 1.9° | 5.7° |
| FBG | CBE | CBH | H1 | 0.0° | 0.0° |
| FBG | CBE | CBH | H2 | 180.0° | 179.7° |
| CBE | CBH | H1 | H2 | 180.0° | 179.7° |
| H6 | CAX | CAY | H7 | 1.0° | 0.0° |
| H7 | CAY | CAZ | H8 | 0.1° | 0.1° |
| H9 | CBB | H10 | H11 | 120.0° | 120.0° |
| H17 | CAL | H18 | H19 | 120.0° | 120.1° |
| H21 | CAK | H22 | H23 | 120.0° | 120.0° |
