DWX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OBD | BBC | sing | 1.42Å | 1.54Å | |
| BBC | OBE | sing | 1.42Å | 1.54Å | |
| CAZ | CBA | doub | 1.39Å | 1.40Å | Aromatic |
| CAZ | CAY | sing | 1.39Å | 1.38Å | Aromatic |
| CBA | CBB | sing | 1.38Å | 1.40Å | Aromatic |
| CAY | CAX | doub | 1.38Å | 1.39Å | Aromatic |
| CAX | CAW | sing | 1.38Å | 1.39Å | Aromatic |
| CAW | CBB | doub | 1.38Å | 1.39Å | Aromatic |
| CBB | CAV | sing | 1.51Å | 1.41Å | |
| CAV | NAS | sing | 1.47Å | 1.50Å | |
| NAS | CAT | sing | 1.47Å | 1.49Å | |
| NAS | CAR | sing | 1.47Å | 1.48Å | |
| CAT | CAU | sing | 1.53Å | 1.55Å | |
| CAU | NAP | sing | 1.47Å | 1.48Å | |
| CAR | CAQ | sing | 1.53Å | 1.54Å | |
| CAQ | NAP | sing | 1.47Å | 1.48Å | |
| NAP | CAJ | sing | 1.37Å | 1.35Å | |
| CAJ | SAI | sing | 1.77Å | 1.67Å | |
| CAJ | NAK | doub | 1.31Å | 1.34Å | |
| SAI | CAH | sing | 1.78Å | 1.68Å | |
| NAK | CAL | sing | 1.31Å | 1.35Å | |
| CAL | OAO | doub | 1.22Å | 1.23Å | |
| CAL | CAH | sing | 1.47Å | 1.34Å | |
| CAH | CAG | doub | 1.36Å | 1.35Å | |
| CAG | CAF | sing | 1.47Å | 1.40Å | |
| CAF | CAA | doub | 1.40Å | 1.39Å | Aromatic |
| CAF | CAE | sing | 1.40Å | 1.39Å | Aromatic |
| CAA | CAB | sing | 1.38Å | 1.39Å | Aromatic |
| CAB | CLN | sing | 1.74Å | 1.71Å | |
| CAB | CAC | doub | 1.39Å | 1.39Å | Aromatic |
| CAC | CLM | sing | 1.74Å | 1.76Å | |
| CAC | CAD | sing | 1.39Å | 1.39Å | Aromatic |
| CAD | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAZ | BBC | sing | 1.57Å | 1.83Å | |
| OBD | H1 | sing | 0.97Å | 0.95Å | |
| OBE | H2 | sing | 0.97Å | 0.95Å | |
| CBA | H3 | sing | 1.08Å | 1.08Å | |
| CAY | H4 | sing | 1.08Å | 1.08Å | |
| CAX | H5 | sing | 1.08Å | 1.08Å | |
| CAW | H6 | sing | 1.08Å | 1.08Å | |
| CAV | H7 | sing | 1.09Å | 1.10Å | |
| CAV | H8 | sing | 1.09Å | 1.10Å | |
| CAT | H10 | sing | 1.09Å | 1.10Å | |
| CAT | H11 | sing | 1.09Å | 1.10Å | |
| CAU | H12 | sing | 1.09Å | 1.10Å | |
| CAU | H13 | sing | 1.09Å | 1.10Å | |
| CAR | H14 | sing | 1.09Å | 1.10Å | |
| CAR | H15 | sing | 1.09Å | 1.10Å | |
| CAQ | H16 | sing | 1.09Å | 1.10Å | |
| CAQ | H17 | sing | 1.09Å | 1.10Å | |
| CAG | H18 | sing | 1.08Å | 1.08Å | |
| CAA | H20 | sing | 1.08Å | 1.08Å | |
| CAD | H21 | sing | 1.08Å | 1.08Å | |
| CAE | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OBD | BBC | OBE | 118.0° | 120.1° |
| OBD | BBC | CAZ | 113.4° | 120.0° |
| BBC | OBD | H1 | 109.5° | 114.0° |
| OBE | BBC | CAZ | 115.9° | 120.0° |
| BBC | OBE | H2 | 109.5° | 114.0° |
| CBA | CAZ | CAY | 120.0° | 119.8° |
| CAZ | CBA | CBB | 120.0° | 119.9° |
| CBA | CAZ | BBC | 121.0° | 120.1° |
| CAZ | CBA | H3 | 120.0° | 120.1° |
| CAZ | CAY | CAX | 119.7° | 119.9° |
| CAY | CAZ | BBC | 118.3° | 120.1° |
| CAZ | CAY | H4 | 120.1° | 120.1° |
| CBA | CBB | CAW | 118.8° | 120.1° |
| CBA | CBB | CAV | 123.4° | 120.0° |
| CBB | CBA | H3 | 120.0° | 120.0° |
| CAY | CAX | CAW | 120.1° | 120.1° |
| CAX | CAY | H4 | 120.2° | 120.0° |
| CAY | CAX | H5 | 120.0° | 119.9° |
| CAX | CAW | CBB | 120.9° | 120.2° |
| CAW | CAX | H5 | 119.9° | 119.9° |
| CAX | CAW | H6 | 119.5° | 119.9° |
| CAW | CBB | CAV | 117.8° | 119.9° |
| CBB | CAW | H6 | 119.6° | 119.9° |
| CBB | CAV | NAS | 111.4° | 109.5° |
| CBB | CAV | H7 | 109.0° | 109.5° |
| CBB | CAV | H8 | 109.0° | 109.5° |
| CAV | NAS | CAT | 110.6° | 111.0° |
| CAV | NAS | CAR | 109.8° | 111.0° |
| NAS | CAV | H7 | 109.0° | 109.5° |
| NAS | CAV | H8 | 109.0° | 109.4° |
| CAT | NAS | CAR | 105.5° | 111.3° |
| NAS | CAT | CAU | 111.7° | 109.3° |
| NAS | CAT | H10 | 108.9° | 109.5° |
| NAS | CAT | H11 | 108.9° | 109.5° |
| NAS | CAR | CAQ | 111.6° | 109.3° |
| NAS | CAR | H14 | 108.9° | 109.5° |
| NAS | CAR | H15 | 109.0° | 109.5° |
| CAT | CAU | NAP | 108.0° | 108.5° |
| CAU | CAT | H10 | 108.9° | 109.5° |
| CAU | CAT | H11 | 108.9° | 109.5° |
| CAT | CAU | H12 | 109.8° | 109.6° |
| CAT | CAU | H13 | 109.9° | 109.6° |
| CAU | NAP | CAQ | 111.6° | 118.2° |
| CAU | NAP | CAJ | 123.4° | 120.9° |
| NAP | CAU | H12 | 109.9° | 109.6° |
| NAP | CAU | H13 | 109.8° | 109.6° |
| CAR | CAQ | NAP | 109.2° | 108.5° |
| CAQ | CAR | H14 | 108.9° | 109.4° |
| CAQ | CAR | H15 | 108.9° | 109.6° |
| CAR | CAQ | H16 | 109.5° | 109.6° |
| CAR | CAQ | H17 | 109.5° | 109.6° |
| CAQ | NAP | CAJ | 124.8° | 120.9° |
| NAP | CAQ | H16 | 109.5° | 109.7° |
| NAP | CAQ | H17 | 109.5° | 109.6° |
| NAP | CAJ | SAI | 126.4° | 126.5° |
| NAP | CAJ | NAK | 124.6° | 126.5° |
| SAI | CAJ | NAK | 108.9° | 107.0° |
| CAJ | SAI | CAH | 94.7° | 94.3° |
| CAJ | NAK | CAL | 113.4° | 120.4° |
| SAI | CAH | CAL | 107.3° | 103.6° |
| SAI | CAH | CAG | 130.9° | 128.2° |
| NAK | CAL | OAO | 121.7° | 122.7° |
| NAK | CAL | CAH | 115.8° | 114.7° |
| OAO | CAL | CAH | 122.5° | 122.6° |
| CAL | CAH | CAG | 121.8° | 128.2° |
| CAH | CAG | CAF | 126.3° | 120.0° |
| CAH | CAG | H18 | 116.8° | 120.0° |
| CAG | CAF | CAA | 125.0° | 120.2° |
| CAG | CAF | CAE | 114.0° | 120.1° |
| CAF | CAG | H18 | 116.8° | 120.0° |
| CAA | CAF | CAE | 119.8° | 119.7° |
| CAF | CAA | CAB | 119.8° | 119.8° |
| CAF | CAA | H20 | 120.1° | 120.1° |
| CAF | CAE | CAD | 119.9° | 119.9° |
| CAF | CAE | H22 | 120.0° | 120.1° |
| CAA | CAB | CLN | 120.6° | 119.9° |
| CAA | CAB | CAC | 119.9° | 120.1° |
| CAB | CAA | H20 | 120.1° | 120.1° |
| CLN | CAB | CAC | 119.5° | 119.9° |
| CAB | CAC | CLM | 120.2° | 119.8° |
| CAB | CAC | CAD | 119.9° | 120.3° |
| CLM | CAC | CAD | 119.9° | 119.9° |
| CAC | CAD | CAE | 119.9° | 120.2° |
| CAC | CAD | H21 | 120.1° | 119.9° |
| CAE | CAD | H21 | 120.0° | 119.9° |
| CAD | CAE | H22 | 120.0° | 120.1° |
| H7 | CAV | H8 | 109.5° | 109.5° |
| H10 | CAT | H11 | 109.5° | 109.5° |
| H12 | CAU | H13 | 109.4° | 109.8° |
| H14 | CAR | H15 | 109.5° | 109.5° |
| H16 | CAQ | H17 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OBD | BBC | OBE | CAZ | 139.4° | 180.0° |
| OBD | BBC | CAZ | CBA | 42.4° | 0.0° |
| OBD | BBC | CAZ | CAY | 146.8° | 179.7° |
| OBD | BBC | OBE | H2 | 180.0° | 0.0° |
| OBE | BBC | CAZ | CBA | 176.4° | 180.0° |
| OBE | BBC | CAZ | CAY | 5.5° | 0.3° |
| OBE | BBC | OBD | H1 | 180.0° | 180.0° |
| CBA | CAZ | CAY | BBC | 170.9° | 179.7° |
| CAZ | CBA | CBB | H3 | 180.0° | 180.0° |
| CBA | CAZ | CAY | CAX | 8.1° | 0.0° |
| CAZ | CBA | CBB | CAW | 2.4° | 0.0° |
| CAZ | CBA | CBB | CAV | 177.9° | 180.0° |
| CBA | CAZ | CAY | H4 | 171.9° | 180.0° |
| CAY | CAZ | CBA | CBB | 6.6° | 0.0° |
| CAZ | CAY | CAX | H4 | 180.0° | 179.9° |
| CAZ | CAY | CAX | CAW | 5.5° | 0.0° |
| CAY | CAZ | CBA | H3 | 173.5° | 180.0° |
| CAZ | CAY | CAX | H5 | 174.5° | 180.0° |
| CBA | CBB | CAW | CAX | 0.2° | 0.0° |
| CBA | CBB | CAW | CAV | 179.7° | 180.0° |
| CBA | CBB | CAV | NAS | 114.4° | 90.0° |
| CBB | CBA | CAZ | BBC | 177.3° | 179.7° |
| CBA | CBB | CAW | H6 | 179.8° | 180.0° |
| CBA | CBB | CAV | H7 | 5.9° | 150.0° |
| CBA | CBB | CAV | H8 | 125.3° | 29.9° |
| CAY | CAX | CAW | H5 | 180.0° | 180.0° |
| CAY | CAX | CAW | CBB | 1.3° | 0.0° |
| CAX | CAY | CAZ | BBC | 179.0° | 179.7° |
| CAY | CAX | CAW | H6 | 178.7° | 180.0° |
| CAX | CAW | CBB | H6 | 180.0° | 180.0° |
| CAX | CAW | CBB | CAV | 179.5° | 180.0° |
| CAW | CAX | CAY | H4 | 174.5° | 180.0° |
| CAW | CBB | CAV | NAS | 65.3° | 90.0° |
| CAW | CBB | CBA | H3 | 177.7° | 180.0° |
| CBB | CAW | CAX | H5 | 178.7° | 180.0° |
| CAW | CBB | CAV | H7 | 174.4° | 29.9° |
| CAW | CBB | CAV | H8 | 55.0° | 150.0° |
| CBB | CAV | NAS | H7 | 120.3° | 120.0° |
| CBB | CAV | NAS | H8 | 120.3° | 120.0° |
| CBB | CAV | NAS | CAT | 178.2° | 170.0° |
| CBB | CAV | NAS | CAR | 65.8° | 65.7° |
| CAV | CBB | CBA | H3 | 2.0° | 0.0° |
| CAV | CBB | CAW | H6 | 0.5° | 0.1° |
| CBB | CAV | H7 | H8 | 119.1° | 120.1° |
| CAV | NAS | CAT | CAR | 118.7° | 124.1° |
| CAV | NAS | CAT | CAU | 179.8° | 172.8° |
| CAV | NAS | CAR | CAQ | 179.6° | 172.7° |
| NAS | CAV | H7 | H8 | 119.1° | 120.0° |
| CAV | NAS | CAT | H10 | 59.9° | 67.3° |
| CAV | NAS | CAT | H11 | 59.4° | 52.8° |
| CAV | NAS | CAR | H14 | 59.3° | 52.9° |
| CAV | NAS | CAR | H15 | 60.1° | 67.2° |
| NAS | CAT | CAU | H10 | 120.3° | 119.9° |
| NAS | CAT | CAU | H11 | 120.4° | 120.0° |
| NAS | CAT | CAU | NAP | 60.3° | 53.8° |
| CAT | NAS | CAR | CAQ | 61.2° | 63.1° |
| CAT | NAS | CAV | H7 | 61.6° | 70.0° |
| CAT | NAS | CAV | H8 | 57.9° | 50.0° |
| NAS | CAT | H10 | H11 | 118.9° | 120.1° |
| NAS | CAT | CAU | H12 | 179.9° | 173.5° |
| NAS | CAT | CAU | H13 | 59.5° | 65.9° |
| CAT | NAS | CAR | H14 | 178.5° | 177.0° |
| CAT | NAS | CAR | H15 | 59.1° | 56.9° |
| CAR | NAS | CAT | CAU | 61.5° | 63.1° |
| NAS | CAR | CAQ | H14 | 120.3° | 119.9° |
| NAS | CAR | CAQ | H15 | 120.3° | 120.0° |
| NAS | CAR | CAQ | NAP | 60.3° | 53.9° |
| CAR | NAS | CAV | H7 | 54.5° | 54.2° |
| CAR | NAS | CAV | H8 | 173.9° | 174.3° |
| CAR | NAS | CAT | H10 | 58.8° | 56.8° |
| CAR | NAS | CAT | H11 | 178.1° | 176.9° |
| NAS | CAR | H14 | H15 | 119.0° | 120.1° |
| NAS | CAR | CAQ | H16 | 59.6° | 65.9° |
| NAS | CAR | CAQ | H17 | 179.7° | 173.6° |
| CAT | CAU | NAP | H12 | 119.8° | 119.7° |
| CAT | CAU | NAP | H13 | 119.8° | 119.7° |
| CAT | CAU | NAP | CAQ | 57.0° | 51.2° |
| CAT | CAU | NAP | CAJ | 117.7° | 128.8° |
| CAU | CAT | H10 | H11 | 119.0° | 120.1° |
| CAT | CAU | H12 | H13 | 120.7° | 120.5° |
| CAU | NAP | CAQ | CAR | 57.5° | 51.2° |
| CAU | NAP | CAQ | CAJ | 174.6° | 180.0° |
| CAU | NAP | CAJ | SAI | 175.1° | 180.0° |
| CAU | NAP | CAJ | NAK | 0.1° | 0.4° |
| NAP | CAU | CAT | H10 | 60.0° | 66.1° |
| NAP | CAU | CAT | H11 | 179.3° | 173.8° |
| NAP | CAU | H12 | H13 | 120.7° | 120.5° |
| CAU | NAP | CAQ | H16 | 62.5° | 68.5° |
| CAU | NAP | CAQ | H17 | 177.5° | 170.9° |
| CAR | CAQ | NAP | H16 | 119.9° | 119.8° |
| CAR | CAQ | NAP | H17 | 120.0° | 119.7° |
| CAR | CAQ | NAP | CAJ | 117.1° | 128.8° |
| CAQ | CAR | H14 | H15 | 119.0° | 120.1° |
| CAR | CAQ | H16 | H17 | 120.1° | 120.4° |
| CAQ | NAP | CAJ | SAI | 1.1° | 0.0° |
| CAQ | NAP | CAJ | NAK | 174.2° | 179.6° |
| CAQ | NAP | CAU | H12 | 176.8° | 170.9° |
| CAQ | NAP | CAU | H13 | 62.8° | 68.5° |
| NAP | CAQ | CAR | H14 | 179.4° | 173.8° |
| NAP | CAQ | CAR | H15 | 60.0° | 66.1° |
| NAP | CAQ | H16 | H17 | 120.1° | 120.5° |
| NAP | CAJ | SAI | NAK | 175.9° | 179.7° |
| NAP | CAJ | SAI | CAH | 177.0° | 180.0° |
| NAP | CAJ | NAK | CAL | 177.6° | 180.0° |
| CAJ | NAP | CAU | H12 | 2.1° | 9.2° |
| CAJ | NAP | CAU | H13 | 122.5° | 111.5° |
| CAJ | NAP | CAQ | H16 | 122.9° | 111.5° |
| CAJ | NAP | CAQ | H17 | 2.8° | 9.1° |
| SAI | CAJ | NAK | CAL | 1.6° | 0.3° |
| CAJ | SAI | CAH | CAL | 0.4° | 0.2° |
| CAJ | SAI | CAH | CAG | 177.5° | 179.9° |
| NAK | CAJ | SAI | CAH | 1.1° | 0.3° |
| CAJ | NAK | CAL | OAO | 178.5° | 179.9° |
| CAJ | NAK | CAL | CAH | 1.4° | 0.1° |
| SAI | CAH | CAL | NAK | 0.5° | 0.1° |
| SAI | CAH | CAL | OAO | 179.4° | 179.8° |
| SAI | CAH | CAL | CAG | 177.5° | 179.9° |
| SAI | CAH | CAG | CAF | 6.8° | 7.4° |
| SAI | CAH | CAG | H18 | 173.2° | 172.5° |
| NAK | CAL | OAO | CAH | 179.9° | 179.9° |
| NAK | CAL | CAH | CAG | 177.0° | 179.9° |
| OAO | CAL | CAH | CAG | 3.1° | 0.0° |
| CAL | CAH | CAG | CAF | 176.4° | 172.7° |
| CAL | CAH | CAG | H18 | 3.6° | 7.3° |
| CAH | CAG | CAF | H18 | 180.0° | 179.9° |
| CAH | CAG | CAF | CAA | 30.9° | 20.6° |
| CAH | CAG | CAF | CAE | 161.6° | 159.1° |
| CAG | CAF | CAA | CAE | 166.8° | 179.7° |
| CAG | CAF | CAA | CAB | 175.1° | 179.9° |
| CAG | CAF | CAE | CAD | 178.6° | 179.7° |
| CAG | CAF | CAA | H20 | 5.0° | 0.1° |
| CAG | CAF | CAE | H22 | 1.4° | 0.0° |
| CAF | CAA | CAB | H20 | 180.0° | 179.9° |
| CAF | CAA | CAB | CLN | 177.2° | 180.0° |
| CAF | CAA | CAB | CAC | 2.9° | 0.1° |
| CAA | CAF | CAE | CAD | 10.4° | 0.6° |
| CAA | CAF | CAG | H18 | 149.1° | 159.5° |
| CAA | CAF | CAE | H22 | 169.6° | 179.6° |
| CAE | CAF | CAA | CAB | 8.2° | 0.4° |
| CAF | CAE | CAD | CAC | 7.1° | 0.5° |
| CAF | CAE | CAD | H22 | 180.0° | 179.8° |
| CAE | CAF | CAG | H18 | 18.4° | 20.8° |
| CAE | CAF | CAA | H20 | 171.8° | 179.8° |
| CAF | CAE | CAD | H21 | 172.9° | 179.7° |
| CAA | CAB | CLN | CAC | 179.9° | 179.9° |
| CAA | CAB | CAC | CLM | 179.7° | 179.9° |
| CAA | CAB | CAC | CAD | 0.3° | 0.0° |
| CLN | CAB | CAC | CLM | 0.4° | 0.0° |
| CLN | CAB | CAC | CAD | 179.6° | 179.9° |
| CLN | CAB | CAA | H20 | 2.8° | 0.2° |
| CAB | CAC | CLM | CAD | 179.9° | 180.0° |
| CAB | CAC | CAD | CAE | 1.7° | 0.3° |
| CAC | CAB | CAA | H20 | 177.1° | 179.9° |
| CAB | CAC | CAD | H21 | 178.3° | 180.0° |
| CLM | CAC | CAD | CAE | 178.2° | 179.7° |
| CLM | CAC | CAD | H21 | 1.8° | 0.1° |
| CAC | CAD | CAE | H21 | 180.0° | 179.8° |
| CAC | CAD | CAE | H22 | 172.9° | 179.7° |
| CAZ | BBC | OBD | H1 | 39.6° | 0.0° |
| CAZ | BBC | OBE | H2 | 40.6° | 180.0° |
| BBC | CAZ | CBA | H3 | 2.8° | 0.3° |
| BBC | CAZ | CAY | H4 | 0.9° | 0.2° |
| H4 | CAY | CAX | H5 | 5.5° | 0.1° |
| H5 | CAX | CAW | H6 | 1.3° | 0.1° |
| H10 | CAT | CAU | H12 | 59.8° | 53.6° |
| H10 | CAT | CAU | H13 | 179.8° | 174.2° |
| H11 | CAT | CAU | H12 | 59.5° | 66.5° |
| H11 | CAT | CAU | H13 | 60.9° | 54.1° |
| H14 | CAR | CAQ | H16 | 60.7° | 54.0° |
| H14 | CAR | CAQ | H17 | 59.4° | 66.5° |
| H15 | CAR | CAQ | H16 | 180.0° | 174.1° |
| H15 | CAR | CAQ | H17 | 60.0° | 53.6° |
| H21 | CAD | CAE | H22 | 7.1° | 0.1° |
