4WH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAD | CAU | sing | 1.51Å | 1.52Å | |
| OAH | SBD | doub | 1.42Å | 1.52Å | |
| OAI | SBD | doub | 1.42Å | 1.53Å | |
| SBD | CBA | sing | 1.76Å | 1.74Å | |
| SBD | CAW | sing | 1.76Å | 1.79Å | |
| CAU | CBA | doub | 1.35Å | 1.31Å | Aromatic |
| CAU | NBB | sing | 1.36Å | 1.33Å | Aromatic |
| CAA | OAR | sing | 1.43Å | 1.44Å | |
| OAS | CAB | sing | 1.43Å | 1.43Å | |
| OAS | CAY | sing | 1.36Å | 1.39Å | |
| CAO | CAY | doub | 1.39Å | 1.39Å | Aromatic |
| CAO | CAX | sing | 1.39Å | 1.40Å | Aromatic |
| CAY | CAZ | sing | 1.39Å | 1.41Å | Aromatic |
| CBA | NAP | sing | 1.34Å | 1.33Å | Aromatic |
| OAR | CAX | sing | 1.36Å | 1.38Å | |
| CAX | CAT | doub | 1.39Å | 1.42Å | Aromatic |
| CAZ | NBB | sing | 1.40Å | 1.33Å | |
| CAZ | CAN | doub | 1.39Å | 1.40Å | Aromatic |
| NBB | NAQ | sing | 1.29Å | 1.23Å | Aromatic |
| CAT | CAN | sing | 1.38Å | 1.40Å | Aromatic |
| CAT | CAC | sing | 1.51Å | 1.41Å | |
| CAW | CAM | doub | 1.38Å | 1.40Å | Aromatic |
| CAW | CAL | sing | 1.38Å | 1.40Å | Aromatic |
| NAP | NAQ | doub | 1.29Å | 1.19Å | Aromatic |
| CAM | CAK | sing | 1.38Å | 1.39Å | Aromatic |
| CAL | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CAV | doub | 1.38Å | 1.41Å | Aromatic |
| CAJ | CAV | sing | 1.38Å | 1.41Å | Aromatic |
| CAV | CBC | sing | 1.51Å | 1.42Å | |
| CAE | CBC | sing | 1.53Å | 1.55Å | |
| CBC | CAG | sing | 1.53Å | 1.55Å | |
| CBC | CAF | sing | 1.53Å | 1.55Å | |
| CAE | H1 | sing | 1.09Å | 1.10Å | |
| CAE | H2 | sing | 1.09Å | 1.10Å | |
| CAE | H3 | sing | 1.09Å | 1.10Å | |
| CAF | H4 | sing | 1.09Å | 1.10Å | |
| CAF | H5 | sing | 1.09Å | 1.10Å | |
| CAF | H6 | sing | 1.09Å | 1.10Å | |
| CAG | H7 | sing | 1.09Å | 1.10Å | |
| CAG | H8 | sing | 1.09Å | 1.10Å | |
| CAG | H9 | sing | 1.09Å | 1.10Å | |
| CAK | H10 | sing | 1.08Å | 1.08Å | |
| CAM | H11 | sing | 1.08Å | 1.08Å | |
| CAJ | H12 | sing | 1.08Å | 1.08Å | |
| CAL | H13 | sing | 1.08Å | 1.08Å | |
| CAD | H14 | sing | 1.09Å | 1.10Å | |
| CAD | H15 | sing | 1.09Å | 1.10Å | |
| CAD | H16 | sing | 1.09Å | 1.10Å | |
| CAN | H17 | sing | 1.08Å | 1.08Å | |
| CAC | H18 | sing | 1.09Å | 1.10Å | |
| CAC | H19 | sing | 1.09Å | 1.10Å | |
| CAC | H20 | sing | 1.09Å | 1.10Å | |
| CAA | H21 | sing | 1.09Å | 1.10Å | |
| CAA | H22 | sing | 1.09Å | 1.10Å | |
| CAA | H23 | sing | 1.09Å | 1.10Å | |
| CAO | H24 | sing | 1.08Å | 1.08Å | |
| CAB | H25 | sing | 1.09Å | 1.10Å | |
| CAB | H26 | sing | 1.09Å | 1.10Å | |
| CAB | H27 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAD | CAU | CBA | 127.4° | 127.0° |
| CAD | CAU | NBB | 127.9° | 127.0° |
| CAU | CAD | H14 | 109.5° | 109.5° |
| CAU | CAD | H15 | 109.5° | 109.5° |
| CAU | CAD | H16 | 109.4° | 109.4° |
| OAH | SBD | OAI | 110.3° | 123.1° |
| OAH | SBD | CBA | 112.0° | 106.4° |
| OAH | SBD | CAW | 111.5° | 106.4° |
| OAI | SBD | CBA | 107.2° | 106.4° |
| OAI | SBD | CAW | 108.7° | 106.4° |
| CBA | SBD | CAW | 106.9° | 107.2° |
| SBD | CBA | CAU | 129.9° | 126.7° |
| SBD | CBA | NAP | 124.2° | 126.8° |
| SBD | CAW | CAM | 119.3° | 120.0° |
| SBD | CAW | CAL | 120.8° | 120.0° |
| CBA | CAU | NBB | 104.6° | 106.0° |
| CAU | CBA | NAP | 105.9° | 106.5° |
| CAU | NBB | CAZ | 129.1° | 125.9° |
| CAU | NBB | NAQ | 108.1° | 108.2° |
| CAA | OAR | CAX | 122.0° | 117.0° |
| OAR | CAA | H21 | 109.5° | 109.5° |
| OAR | CAA | H22 | 109.5° | 109.5° |
| OAR | CAA | H23 | 109.4° | 109.4° |
| CAB | OAS | CAY | 116.0° | 117.0° |
| OAS | CAB | H25 | 109.5° | 109.5° |
| OAS | CAB | H26 | 109.5° | 109.5° |
| OAS | CAB | H27 | 109.5° | 109.5° |
| OAS | CAY | CAO | 123.8° | 120.0° |
| OAS | CAY | CAZ | 116.9° | 120.1° |
| CAY | CAO | CAX | 120.5° | 120.0° |
| CAO | CAY | CAZ | 119.3° | 119.9° |
| CAY | CAO | H24 | 119.8° | 120.0° |
| CAO | CAX | OAR | 122.8° | 120.0° |
| CAO | CAX | CAT | 120.4° | 120.1° |
| CAX | CAO | H24 | 119.7° | 120.1° |
| CAY | CAZ | NBB | 118.6° | 120.0° |
| CAY | CAZ | CAN | 120.4° | 119.9° |
| CBA | NAP | NAQ | 108.7° | 109.1° |
| OAR | CAX | CAT | 116.7° | 120.0° |
| CAX | CAT | CAN | 118.7° | 120.1° |
| CAX | CAT | CAC | 122.3° | 119.9° |
| NBB | CAZ | CAN | 120.9° | 120.1° |
| CAZ | NBB | NAQ | 122.8° | 125.9° |
| CAZ | CAN | CAT | 120.7° | 120.1° |
| CAZ | CAN | H17 | 119.7° | 119.9° |
| NBB | NAQ | NAP | 112.7° | 110.2° |
| CAN | CAT | CAC | 119.0° | 120.0° |
| CAT | CAN | H17 | 119.7° | 120.0° |
| CAT | CAC | H18 | 109.5° | 109.5° |
| CAT | CAC | H19 | 109.4° | 109.5° |
| CAT | CAC | H20 | 109.4° | 109.5° |
| CAM | CAW | CAL | 119.9° | 120.0° |
| CAW | CAM | CAK | 120.2° | 120.0° |
| CAW | CAM | H11 | 119.9° | 120.0° |
| CAW | CAL | CAJ | 120.3° | 120.0° |
| CAW | CAL | H13 | 119.8° | 120.0° |
| CAM | CAK | CAV | 120.5° | 119.9° |
| CAM | CAK | H10 | 119.8° | 120.0° |
| CAK | CAM | H11 | 119.9° | 120.0° |
| CAL | CAJ | CAV | 120.2° | 120.0° |
| CAL | CAJ | H12 | 119.9° | 120.0° |
| CAJ | CAL | H13 | 119.9° | 120.0° |
| CAK | CAV | CAJ | 118.9° | 120.1° |
| CAK | CAV | CBC | 119.2° | 119.9° |
| CAV | CAK | H10 | 119.8° | 120.1° |
| CAJ | CAV | CBC | 121.8° | 120.0° |
| CAV | CAJ | H12 | 119.9° | 120.0° |
| CAV | CBC | CAE | 110.1° | 109.5° |
| CAV | CBC | CAG | 112.0° | 109.5° |
| CAV | CBC | CAF | 106.2° | 109.5° |
| CAE | CBC | CAG | 108.0° | 109.5° |
| CAE | CBC | CAF | 110.8° | 109.5° |
| CBC | CAE | H1 | 109.5° | 109.5° |
| CBC | CAE | H2 | 109.4° | 109.5° |
| CBC | CAE | H3 | 109.5° | 109.5° |
| CAG | CBC | CAF | 109.8° | 109.5° |
| CBC | CAG | H7 | 109.5° | 109.5° |
| CBC | CAG | H8 | 109.5° | 109.5° |
| CBC | CAG | H9 | 109.5° | 109.5° |
| CBC | CAF | H4 | 109.5° | 109.5° |
| CBC | CAF | H5 | 109.5° | 109.5° |
| CBC | CAF | H6 | 109.5° | 109.5° |
| H1 | CAE | H2 | 109.4° | 109.5° |
| H1 | CAE | H3 | 109.5° | 109.4° |
| H2 | CAE | H3 | 109.5° | 109.5° |
| H4 | CAF | H5 | 109.5° | 109.5° |
| H4 | CAF | H6 | 109.5° | 109.5° |
| H5 | CAF | H6 | 109.4° | 109.4° |
| H7 | CAG | H8 | 109.5° | 109.5° |
| H7 | CAG | H9 | 109.5° | 109.4° |
| H8 | CAG | H9 | 109.5° | 109.5° |
| H14 | CAD | H15 | 109.5° | 109.5° |
| H14 | CAD | H16 | 109.5° | 109.4° |
| H15 | CAD | H16 | 109.4° | 109.5° |
| H18 | CAC | H19 | 109.5° | 109.4° |
| H18 | CAC | H20 | 109.5° | 109.4° |
| H19 | CAC | H20 | 109.5° | 109.5° |
| H21 | CAA | H22 | 109.5° | 109.5° |
| H21 | CAA | H23 | 109.5° | 109.4° |
| H22 | CAA | H23 | 109.5° | 109.5° |
| H25 | CAB | H26 | 109.5° | 109.5° |
| H25 | CAB | H27 | 109.5° | 109.4° |
| H26 | CAB | H27 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAD | CAU | CBA | SBD | 1.2° | 0.1° |
| CAD | CAU | CBA | NBB | 178.5° | 179.9° |
| CAD | CAU | CBA | NAP | 179.3° | 179.7° |
| CAD | CAU | NBB | CAZ | 2.5° | 0.0° |
| CAD | CAU | NBB | NAQ | 179.4° | 179.8° |
| CAU | CAD | H14 | H15 | 120.0° | 120.0° |
| CAU | CAD | H14 | H16 | 120.0° | 119.9° |
| CAU | CAD | H15 | H16 | 120.0° | 120.0° |
| OAH | SBD | OAI | CBA | 122.2° | 122.9° |
| OAH | SBD | OAI | CAW | 122.5° | 123.0° |
| OAH | SBD | CBA | CAW | 122.4° | 113.6° |
| OAH | SBD | CBA | CAU | 25.5° | 156.7° |
| OAH | SBD | CBA | NAP | 155.1° | 23.6° |
| OAH | SBD | CAW | CAM | 129.9° | 156.5° |
| OAH | SBD | CAW | CAL | 51.9° | 23.9° |
| OAI | SBD | CBA | CAW | 116.4° | 113.6° |
| OAI | SBD | CBA | CAU | 95.7° | 23.8° |
| OAI | SBD | CBA | NAP | 83.7° | 156.4° |
| OAI | SBD | CAW | CAM | 8.1° | 23.6° |
| OAI | SBD | CAW | CAL | 173.6° | 156.8° |
| SBD | CBA | CAU | NAP | 179.5° | 179.8° |
| SBD | CBA | CAU | NBB | 179.8° | 180.0° |
| CBA | SBD | CAW | CAM | 107.3° | 90.0° |
| CBA | SBD | CAW | CAL | 70.9° | 89.6° |
| SBD | CBA | NAP | NAQ | 179.9° | 180.0° |
| CAW | SBD | CBA | CAU | 147.9° | 89.7° |
| CAW | SBD | CBA | NAP | 32.7° | 90.0° |
| SBD | CAW | CAM | CAL | 178.3° | 179.6° |
| SBD | CAW | CAM | CAK | 179.0° | 180.0° |
| SBD | CAW | CAL | CAJ | 179.1° | 179.9° |
| SBD | CAW | CAM | H11 | 1.0° | 0.0° |
| SBD | CAW | CAL | H13 | 0.9° | 0.0° |
| CBA | CAU | NBB | CAZ | 179.0° | 180.0° |
| CBA | CAU | NBB | NAQ | 0.9° | 0.2° |
| CAU | CBA | NAP | NAQ | 0.4° | 0.2° |
| CBA | CAU | CAD | H14 | 89.1° | 84.4° |
| CBA | CAU | CAD | H15 | 150.9° | 155.6° |
| CBA | CAU | CAD | H16 | 30.9° | 35.5° |
| CAU | NBB | CAZ | CAY | 98.5° | 132.5° |
| NBB | CAU | CBA | NAP | 0.7° | 0.2° |
| CAU | NBB | CAZ | NAQ | 177.8° | 179.8° |
| CAU | NBB | CAZ | CAN | 82.7° | 47.9° |
| CAU | NBB | NAQ | NAP | 0.7° | 0.0° |
| NBB | CAU | CAD | H14 | 89.1° | 95.5° |
| NBB | CAU | CAD | H15 | 30.9° | 24.5° |
| NBB | CAU | CAD | H16 | 150.9° | 144.5° |
| CAA | OAR | CAX | CAO | 5.1° | 0.1° |
| CAA | OAR | CAX | CAT | 175.0° | 180.0° |
| OAR | CAA | H21 | H22 | 120.0° | 120.1° |
| OAR | CAA | H21 | H23 | 120.0° | 119.9° |
| OAR | CAA | H22 | H23 | 120.0° | 119.9° |
| CAB | OAS | CAY | CAO | 21.1° | 0.1° |
| CAB | OAS | CAY | CAZ | 159.5° | 179.5° |
| OAS | CAB | H25 | H26 | 120.0° | 120.0° |
| OAS | CAB | H25 | H27 | 120.0° | 119.9° |
| OAS | CAB | H26 | H27 | 120.0° | 120.0° |
| OAS | CAY | CAO | CAZ | 179.4° | 179.5° |
| OAS | CAY | CAO | CAX | 179.7° | 180.0° |
| OAS | CAY | CAZ | NBB | 0.8° | 0.3° |
| OAS | CAY | CAZ | CAN | 179.6° | 180.0° |
| OAS | CAY | CAO | H24 | 0.3° | 0.5° |
| CAY | OAS | CAB | H25 | 180.0° | 60.1° |
| CAY | OAS | CAB | H26 | 60.0° | 60.0° |
| CAY | OAS | CAB | H27 | 60.0° | 180.0° |
| CAY | CAO | CAX | H24 | 180.0° | 179.5° |
| CAY | CAO | CAX | OAR | 179.4° | 179.8° |
| CAY | CAO | CAX | CAT | 0.5° | 0.3° |
| CAO | CAY | CAZ | NBB | 179.8° | 179.8° |
| CAO | CAY | CAZ | CAN | 1.0° | 0.6° |
| CAX | CAO | CAY | CAZ | 0.9° | 0.5° |
| CAO | CAX | OAR | CAT | 179.9° | 179.9° |
| CAO | CAX | CAT | CAN | 0.2° | 0.1° |
| CAO | CAX | CAT | CAC | 179.3° | 180.0° |
| CAY | CAZ | NBB | CAN | 178.7° | 179.7° |
| CAY | CAZ | NBB | NAQ | 79.3° | 47.8° |
| CAY | CAZ | CAN | CAT | 0.7° | 0.3° |
| CAY | CAZ | CAN | H17 | 179.3° | 179.7° |
| CAZ | CAY | CAO | H24 | 179.1° | 180.0° |
| CBA | NAP | NAQ | NBB | 0.2° | 0.1° |
| OAR | CAX | CAT | CAN | 179.7° | 180.0° |
| OAR | CAX | CAT | CAC | 0.8° | 0.1° |
| CAX | OAR | CAA | H21 | 180.0° | 180.0° |
| CAX | OAR | CAA | H22 | 60.0° | 59.9° |
| CAX | OAR | CAA | H23 | 60.0° | 60.1° |
| OAR | CAX | CAO | H24 | 0.6° | 0.3° |
| CAX | CAT | CAN | CAZ | 0.3° | 0.1° |
| CAX | CAT | CAN | CAC | 179.6° | 179.9° |
| CAX | CAT | CAN | H17 | 179.7° | 179.9° |
| CAX | CAT | CAC | H18 | 89.8° | 89.9° |
| CAX | CAT | CAC | H19 | 150.2° | 30.0° |
| CAX | CAT | CAC | H20 | 30.3° | 150.1° |
| CAT | CAX | CAO | H24 | 179.5° | 179.8° |
| NBB | CAZ | CAN | CAT | 179.4° | 180.0° |
| CAZ | NBB | NAQ | NAP | 179.0° | 179.9° |
| NBB | CAZ | CAN | H17 | 0.6° | 0.0° |
| CAN | CAZ | NBB | NAQ | 99.4° | 131.9° |
| CAZ | CAN | CAT | H17 | 180.0° | 180.0° |
| CAZ | CAN | CAT | CAC | 179.3° | 180.0° |
| CAN | CAT | CAC | H18 | 89.8° | 90.0° |
| CAN | CAT | CAC | H19 | 30.2° | 150.0° |
| CAN | CAT | CAC | H20 | 150.2° | 30.0° |
| CAC | CAT | CAN | H17 | 0.7° | 0.0° |
| CAT | CAC | H18 | H19 | 120.0° | 120.0° |
| CAT | CAC | H18 | H20 | 120.0° | 120.0° |
| CAT | CAC | H19 | H20 | 119.9° | 120.0° |
| CAW | CAM | CAK | H11 | 180.0° | 180.0° |
| CAM | CAW | CAL | CAJ | 0.9° | 0.5° |
| CAW | CAM | CAK | CAV | 0.3° | 0.0° |
| CAW | CAM | CAK | H10 | 179.7° | 180.0° |
| CAM | CAW | CAL | H13 | 179.1° | 179.7° |
| CAL | CAW | CAM | CAK | 0.7° | 0.4° |
| CAW | CAL | CAJ | H13 | 180.0° | 179.8° |
| CAW | CAL | CAJ | CAV | 0.0° | 0.2° |
| CAL | CAW | CAM | H11 | 179.3° | 179.6° |
| CAW | CAL | CAJ | H12 | 180.0° | 179.9° |
| CAM | CAK | CAV | H10 | 180.0° | 180.0° |
| CAM | CAK | CAV | CAJ | 1.2° | 0.2° |
| CAM | CAK | CAV | CBC | 179.1° | 180.0° |
| CAL | CAJ | CAV | CAK | 1.0° | 0.2° |
| CAL | CAJ | CAV | H12 | 180.0° | 179.9° |
| CAL | CAJ | CAV | CBC | 178.9° | 179.9° |
| CAK | CAV | CAJ | CBC | 177.9° | 179.8° |
| CAK | CAV | CBC | CAE | 36.2° | 60.0° |
| CAK | CAV | CBC | CAG | 156.4° | 180.0° |
| CAK | CAV | CBC | CAF | 83.9° | 60.0° |
| CAV | CAK | CAM | H11 | 179.7° | 180.0° |
| CAK | CAV | CAJ | H12 | 179.0° | 179.7° |
| CAJ | CAV | CBC | CAE | 145.9° | 120.3° |
| CAJ | CAV | CBC | CAG | 25.8° | 0.3° |
| CAJ | CAV | CBC | CAF | 94.0° | 119.8° |
| CAJ | CAV | CAK | H10 | 178.8° | 179.7° |
| CAV | CAJ | CAL | H13 | 180.0° | 180.0° |
| CAV | CBC | CAE | CAG | 122.5° | 120.0° |
| CAV | CBC | CAE | CAF | 117.2° | 120.0° |
| CAV | CBC | CAG | CAF | 117.6° | 120.0° |
| CAV | CBC | CAE | H1 | 180.0° | 180.0° |
| CAV | CBC | CAE | H2 | 60.0° | 60.0° |
| CAV | CBC | CAE | H3 | 60.0° | 60.0° |
| CAV | CBC | CAF | H4 | 180.0° | 180.0° |
| CAV | CBC | CAF | H5 | 60.0° | 60.0° |
| CAV | CBC | CAF | H6 | 60.0° | 60.0° |
| CAV | CBC | CAG | H7 | 180.0° | 60.0° |
| CAV | CBC | CAG | H8 | 60.0° | 60.0° |
| CAV | CBC | CAG | H9 | 60.0° | 180.0° |
| CBC | CAV | CAK | H10 | 0.9° | 0.0° |
| CBC | CAV | CAJ | H12 | 1.1° | 0.1° |
| CAE | CBC | CAG | CAF | 121.0° | 120.0° |
| CBC | CAE | H1 | H2 | 120.0° | 120.1° |
| CBC | CAE | H1 | H3 | 120.0° | 120.0° |
| CBC | CAE | H2 | H3 | 120.0° | 120.0° |
| CAE | CBC | CAF | H4 | 60.4° | 60.0° |
| CAE | CBC | CAF | H5 | 59.5° | 180.0° |
| CAE | CBC | CAF | H6 | 179.5° | 60.0° |
| CAE | CBC | CAG | H7 | 58.6° | 60.0° |
| CAE | CBC | CAG | H8 | 178.6° | 180.0° |
| CAE | CBC | CAG | H9 | 61.4° | 60.0° |
| CAG | CBC | CAE | H1 | 57.4° | 60.0° |
| CAG | CBC | CAE | H2 | 62.5° | 180.0° |
| CAG | CBC | CAE | H3 | 177.5° | 60.0° |
| CAG | CBC | CAF | H4 | 58.8° | 60.0° |
| CAG | CBC | CAF | H5 | 178.8° | 60.0° |
| CAG | CBC | CAF | H6 | 61.2° | 180.0° |
| CBC | CAG | H7 | H8 | 120.0° | 120.0° |
| CBC | CAG | H7 | H9 | 120.0° | 120.0° |
| CBC | CAG | H8 | H9 | 120.0° | 120.0° |
| CAF | CBC | CAE | H1 | 62.9° | 60.0° |
| CAF | CBC | CAE | H2 | 177.2° | 60.0° |
| CAF | CBC | CAE | H3 | 57.2° | 180.0° |
| CBC | CAF | H4 | H5 | 120.0° | 120.0° |
| CBC | CAF | H4 | H6 | 120.0° | 120.0° |
| CBC | CAF | H5 | H6 | 120.0° | 120.0° |
| CAF | CBC | CAG | H7 | 62.4° | 180.0° |
| CAF | CBC | CAG | H8 | 57.7° | 60.0° |
| CAF | CBC | CAG | H9 | 177.7° | 60.0° |
| H1 | CAE | H2 | H3 | 120.0° | 120.0° |
| H4 | CAF | H5 | H6 | 120.0° | 120.0° |
| H7 | CAG | H8 | H9 | 120.0° | 120.0° |
| H10 | CAK | CAM | H11 | 0.3° | 0.0° |
| H12 | CAJ | CAL | H13 | 0.0° | 0.1° |
| H14 | CAD | H15 | H16 | 120.0° | 120.0° |
| H18 | CAC | H19 | H20 | 120.0° | 119.9° |
| H21 | CAA | H22 | H23 | 120.0° | 120.0° |
| H25 | CAB | H26 | H27 | 120.0° | 120.0° |
