1MW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAA | CAR | doub | 1.21Å | 1.28Å | |
| CAK | CAI | doub | 1.38Å | 1.43Å | Aromatic |
| CAK | CAU | sing | 1.40Å | 1.41Å | Aromatic |
| CAI | CAT | sing | 1.38Å | 1.42Å | Aromatic |
| CAR | CAU | sing | 1.48Å | 1.56Å | |
| CAR | OAE | sing | 1.35Å | 1.27Å | |
| CAU | CAL | doub | 1.40Å | 1.37Å | Aromatic |
| CAT | CAO | sing | 1.51Å | 1.54Å | |
| CAT | CAJ | doub | 1.38Å | 1.38Å | Aromatic |
| CAO | CAM | sing | 1.53Å | 1.56Å | |
| CAL | CAJ | sing | 1.38Å | 1.37Å | Aromatic |
| CAM | CAN | sing | 1.53Å | 1.59Å | |
| OAC | SAX | doub | 1.42Å | 1.51Å | |
| CAN | NAP | sing | 1.46Å | 1.49Å | |
| NAP | SAX | sing | 1.66Å | 1.75Å | |
| SAX | OAD | doub | 1.42Å | 1.50Å | |
| SAX | CAV | sing | 1.76Å | 1.74Å | |
| CAH | CAV | sing | 1.37Å | 1.36Å | Aromatic |
| CAH | CAG | doub | 1.34Å | 1.36Å | Aromatic |
| CAV | CAW | doub | 1.37Å | 1.42Å | Aromatic |
| CAG | SAQ | sing | 1.71Å | 1.73Å | Aromatic |
| OAB | CAS | doub | 1.22Å | 1.26Å | |
| CAW | CAS | sing | 1.46Å | 1.53Å | |
| CAW | SAQ | sing | 1.76Å | 1.73Å | Aromatic |
| CAS | OAF | sing | 1.35Å | 1.27Å | |
| CAI | H1 | sing | 1.08Å | 1.08Å | |
| CAK | H2 | sing | 1.08Å | 1.08Å | |
| OAE | H3 | sing | 0.97Å | 0.95Å | |
| CAL | H4 | sing | 1.08Å | 1.08Å | |
| CAJ | H5 | sing | 1.08Å | 1.08Å | |
| CAO | H6 | sing | 1.09Å | 1.10Å | |
| CAO | H7 | sing | 1.09Å | 1.10Å | |
| CAM | H8 | sing | 1.09Å | 1.10Å | |
| CAM | H9 | sing | 1.09Å | 1.10Å | |
| CAN | H10 | sing | 1.09Å | 1.10Å | |
| CAN | H11 | sing | 1.09Å | 1.10Å | |
| NAP | H12 | sing | 0.97Å | 1.00Å | |
| CAH | H13 | sing | 1.08Å | 1.08Å | |
| CAG | H14 | sing | 1.08Å | 1.08Å | |
| OAF | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAA | CAR | CAU | 118.0° | 120.0° |
| OAA | CAR | OAE | 125.9° | 120.0° |
| CAI | CAK | CAU | 117.1° | 119.8° |
| CAK | CAI | CAT | 122.0° | 120.2° |
| CAK | CAI | H1 | 119.0° | 119.9° |
| CAI | CAK | H2 | 121.4° | 120.1° |
| CAK | CAU | CAR | 125.5° | 120.2° |
| CAK | CAU | CAL | 120.2° | 119.7° |
| CAU | CAK | H2 | 121.5° | 120.1° |
| CAI | CAT | CAO | 126.8° | 119.9° |
| CAI | CAT | CAJ | 116.9° | 120.3° |
| CAT | CAI | H1 | 119.0° | 119.9° |
| CAU | CAR | OAE | 116.1° | 120.0° |
| CAR | CAU | CAL | 114.2° | 120.1° |
| CAR | OAE | H3 | 109.5° | 117.0° |
| CAU | CAL | CAJ | 121.3° | 119.9° |
| CAU | CAL | H4 | 119.3° | 120.1° |
| CAO | CAT | CAJ | 116.4° | 119.8° |
| CAT | CAO | CAM | 109.9° | 109.5° |
| CAT | CAO | H6 | 109.4° | 109.5° |
| CAT | CAO | H7 | 109.3° | 109.4° |
| CAT | CAJ | CAL | 122.4° | 120.1° |
| CAT | CAJ | H5 | 118.8° | 120.0° |
| CAO | CAM | CAN | 115.9° | 109.5° |
| CAM | CAO | H6 | 109.4° | 109.5° |
| CAM | CAO | H7 | 109.4° | 109.5° |
| CAO | CAM | H8 | 107.8° | 109.5° |
| CAO | CAM | H9 | 107.8° | 109.5° |
| CAJ | CAL | H4 | 119.3° | 120.1° |
| CAL | CAJ | H5 | 118.8° | 119.9° |
| CAM | CAN | NAP | 112.3° | 109.5° |
| CAN | CAM | H8 | 107.9° | 109.5° |
| CAN | CAM | H9 | 107.9° | 109.5° |
| CAM | CAN | H10 | 108.8° | 109.5° |
| CAM | CAN | H11 | 108.8° | 109.5° |
| OAC | SAX | NAP | 105.1° | 106.5° |
| OAC | SAX | OAD | 112.8° | 123.1° |
| OAC | SAX | CAV | 112.5° | 106.4° |
| CAN | NAP | SAX | 116.5° | 120.0° |
| NAP | CAN | H10 | 108.8° | 109.4° |
| NAP | CAN | H11 | 108.8° | 109.4° |
| CAN | NAP | H12 | 107.7° | 120.0° |
| NAP | SAX | OAD | 113.0° | 106.4° |
| NAP | SAX | CAV | 105.7° | 107.2° |
| SAX | NAP | H12 | 107.7° | 120.0° |
| OAD | SAX | CAV | 107.5° | 106.4° |
| SAX | CAV | CAH | 120.7° | 123.3° |
| SAX | CAV | CAW | 125.3° | 123.3° |
| CAV | CAH | CAG | 116.0° | 115.1° |
| CAH | CAV | CAW | 113.9° | 113.3° |
| CAV | CAH | H13 | 122.0° | 122.5° |
| CAH | CAG | SAQ | 108.6° | 111.0° |
| CAG | CAH | H13 | 122.0° | 122.4° |
| CAH | CAG | H14 | 125.7° | 124.5° |
| CAV | CAW | CAS | 132.2° | 125.5° |
| CAV | CAW | SAQ | 107.5° | 109.1° |
| CAG | SAQ | CAW | 93.9° | 91.5° |
| SAQ | CAG | H14 | 125.7° | 124.5° |
| OAB | CAS | CAW | 120.9° | 120.0° |
| OAB | CAS | OAF | 125.8° | 120.0° |
| CAS | CAW | SAQ | 120.3° | 125.4° |
| CAW | CAS | OAF | 113.3° | 120.0° |
| CAS | OAF | H15 | 109.5° | 117.0° |
| H6 | CAO | H7 | 109.5° | 109.5° |
| H8 | CAM | H9 | 109.5° | 109.4° |
| H10 | CAN | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | CAR | CAU | CAK | 18.4° | 0.0° |
| OAA | CAR | CAU | OAE | 177.4° | 180.0° |
| OAA | CAR | CAU | CAL | 159.8° | 180.0° |
| OAA | CAR | OAE | H3 | 0.0° | 0.0° |
| CAI | CAK | CAU | H2 | 180.0° | 179.9° |
| CAK | CAI | CAT | H1 | 180.0° | 179.7° |
| CAI | CAK | CAU | CAR | 178.1° | 180.0° |
| CAI | CAK | CAU | CAL | 0.0° | 0.0° |
| CAK | CAI | CAT | CAO | 179.3° | 179.7° |
| CAK | CAI | CAT | CAJ | 1.7° | 0.0° |
| CAU | CAK | CAI | CAT | 0.5° | 0.1° |
| CAK | CAU | CAR | CAL | 178.2° | 180.0° |
| CAK | CAU | CAR | OAE | 164.2° | 180.0° |
| CAK | CAU | CAL | CAJ | 0.8° | 0.0° |
| CAU | CAK | CAI | H1 | 179.5° | 179.7° |
| CAK | CAU | CAL | H4 | 179.2° | 180.0° |
| CAI | CAT | CAO | CAJ | 179.0° | 179.8° |
| CAI | CAT | CAO | CAM | 145.3° | 89.9° |
| CAI | CAT | CAJ | CAL | 2.6° | 0.0° |
| CAT | CAI | CAK | H2 | 179.5° | 180.0° |
| CAI | CAT | CAJ | H5 | 177.4° | 180.0° |
| CAI | CAT | CAO | H6 | 25.2° | 150.0° |
| CAI | CAT | CAO | H7 | 94.7° | 30.0° |
| CAR | CAU | CAL | CAJ | 177.5° | 180.0° |
| CAR | CAU | CAK | H2 | 1.9° | 0.1° |
| CAU | CAR | OAE | H3 | 177.1° | 180.0° |
| CAR | CAU | CAL | H4 | 2.5° | 0.0° |
| OAE | CAR | CAU | CAL | 17.6° | 0.0° |
| CAU | CAL | CAJ | CAT | 2.2° | 0.0° |
| CAU | CAL | CAJ | H4 | 180.0° | 180.0° |
| CAL | CAU | CAK | H2 | 180.0° | 179.9° |
| CAU | CAL | CAJ | H5 | 177.8° | 180.0° |
| CAT | CAO | CAM | H6 | 120.1° | 120.0° |
| CAT | CAO | CAM | H7 | 120.0° | 119.9° |
| CAO | CAT | CAJ | CAL | 178.3° | 179.8° |
| CAT | CAO | CAM | CAN | 119.5° | 180.0° |
| CAO | CAT | CAI | H1 | 0.7° | 0.1° |
| CAO | CAT | CAJ | H5 | 1.7° | 0.2° |
| CAT | CAO | H6 | H7 | 119.8° | 119.9° |
| CAT | CAO | CAM | H8 | 1.4° | 59.9° |
| CAT | CAO | CAM | H9 | 119.6° | 60.0° |
| CAJ | CAT | CAO | CAM | 35.7° | 90.3° |
| CAT | CAJ | CAL | H5 | 180.0° | 180.0° |
| CAJ | CAT | CAI | H1 | 178.3° | 179.7° |
| CAT | CAJ | CAL | H4 | 177.8° | 180.0° |
| CAJ | CAT | CAO | H6 | 155.8° | 29.8° |
| CAJ | CAT | CAO | H7 | 84.3° | 149.7° |
| CAO | CAM | CAN | H8 | 120.9° | 120.0° |
| CAO | CAM | CAN | H9 | 120.9° | 120.0° |
| CAO | CAM | CAN | NAP | 153.1° | 180.0° |
| CAM | CAO | H6 | H7 | 119.8° | 120.0° |
| CAO | CAM | H8 | H9 | 117.1° | 120.0° |
| CAO | CAM | CAN | H10 | 32.6° | 60.0° |
| CAO | CAM | CAN | H11 | 86.5° | 60.0° |
| CAM | CAN | NAP | H10 | 120.4° | 120.0° |
| CAM | CAN | NAP | H11 | 120.4° | 120.0° |
| CAM | CAN | NAP | SAX | 102.2° | 164.0° |
| CAN | CAM | CAO | H6 | 120.4° | 60.0° |
| CAN | CAM | CAO | H7 | 0.6° | 60.0° |
| CAN | CAM | H8 | H9 | 117.1° | 120.0° |
| CAM | CAN | H10 | H11 | 118.7° | 120.1° |
| CAM | CAN | NAP | H12 | 136.8° | 15.9° |
| OAC | SAX | NAP | CAN | 19.2° | 178.5° |
| OAC | SAX | NAP | OAD | 123.4° | 132.9° |
| OAC | SAX | NAP | CAV | 119.2° | 113.5° |
| OAC | SAX | OAD | CAV | 124.6° | 122.9° |
| OAC | SAX | CAV | CAH | 7.0° | 130.5° |
| OAC | SAX | CAV | CAW | 171.1° | 49.8° |
| OAC | SAX | NAP | H12 | 140.2° | 1.6° |
| CAN | NAP | SAX | H12 | 121.0° | 179.9° |
| CAN | NAP | SAX | OAD | 142.6° | 48.6° |
| CAN | NAP | SAX | CAV | 100.0° | 65.0° |
| NAP | CAN | CAM | H8 | 86.0° | 60.0° |
| NAP | CAN | CAM | H9 | 32.2° | 60.0° |
| NAP | CAN | H10 | H11 | 118.7° | 119.9° |
| NAP | SAX | OAD | CAV | 116.3° | 114.1° |
| NAP | SAX | CAV | CAH | 121.2° | 115.9° |
| NAP | SAX | CAV | CAW | 56.9° | 63.8° |
| SAX | NAP | CAN | H10 | 18.3° | 44.0° |
| SAX | NAP | CAN | H11 | 137.4° | 75.9° |
| OAD | SAX | CAV | CAH | 117.8° | 2.4° |
| OAD | SAX | CAV | CAW | 64.1° | 177.3° |
| OAD | SAX | NAP | H12 | 96.4° | 131.4° |
| SAX | CAV | CAH | CAW | 178.3° | 179.7° |
| SAX | CAV | CAH | CAG | 177.6° | 180.0° |
| SAX | CAV | CAW | CAS | 1.3° | 0.0° |
| SAX | CAV | CAW | SAQ | 177.7° | 179.9° |
| CAV | SAX | NAP | H12 | 21.0° | 115.1° |
| SAX | CAV | CAH | H13 | 2.4° | 0.0° |
| CAV | CAH | CAG | H13 | 180.0° | 180.0° |
| CAV | CAH | CAG | SAQ | 0.5° | 0.0° |
| CAH | CAV | CAW | CAS | 179.5° | 179.7° |
| CAH | CAV | CAW | SAQ | 0.5° | 0.4° |
| CAV | CAH | CAG | H14 | 179.5° | 180.0° |
| CAG | CAH | CAV | CAW | 0.7° | 0.3° |
| CAH | CAG | SAQ | H14 | 180.0° | 180.0° |
| CAH | CAG | SAQ | CAW | 0.1° | 0.2° |
| CAV | CAW | SAQ | CAG | 0.2° | 0.3° |
| CAV | CAW | CAS | OAB | 0.7° | 5.8° |
| CAV | CAW | CAS | SAQ | 178.9° | 179.9° |
| CAV | CAW | CAS | OAF | 179.9° | 174.2° |
| CAW | CAV | CAH | H13 | 179.4° | 179.7° |
| CAG | SAQ | CAW | CAS | 179.4° | 179.8° |
| SAQ | CAG | CAH | H13 | 179.6° | 180.0° |
| OAB | CAS | CAW | OAF | 179.4° | 180.0° |
| OAB | CAS | CAW | SAQ | 179.6° | 174.3° |
| OAB | CAS | OAF | H15 | 0.0° | 0.0° |
| CAW | CAS | OAF | H15 | 179.3° | 180.0° |
| SAQ | CAW | CAS | OAF | 1.0° | 5.7° |
| CAW | SAQ | CAG | H14 | 179.8° | 179.8° |
| H1 | CAI | CAK | H2 | 0.4° | 0.4° |
| H4 | CAL | CAJ | H5 | 2.2° | 0.0° |
| H6 | CAO | CAM | H8 | 118.6° | 180.0° |
| H6 | CAO | CAM | H9 | 0.5° | 60.0° |
| H7 | CAO | CAM | H8 | 121.5° | 60.0° |
| H7 | CAO | CAM | H9 | 120.4° | 180.0° |
| H8 | CAM | CAN | H10 | 153.6° | 180.0° |
| H8 | CAM | CAN | H11 | 34.5° | 60.0° |
| H9 | CAM | CAN | H10 | 88.3° | 60.0° |
| H9 | CAM | CAN | H11 | 152.6° | 179.9° |
| H10 | CAN | NAP | H12 | 102.7° | 135.9° |
| H11 | CAN | NAP | H12 | 16.4° | 104.1° |
| H13 | CAH | CAG | H14 | 0.5° | 0.0° |
