3WF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAI | CAJ | sing | 1.53Å | 1.51Å | |
CAI | CAP | sing | 1.51Å | 1.37Å | |
CAJ | CAS | sing | 1.53Å | 1.50Å | |
CAL | CAM | sing | 1.55Å | 1.52Å | |
CAL | CAT | sing | 1.53Å | 1.48Å | |
CAM | CAU | sing | 1.55Å | 1.48Å | |
CAH | CAP | doub | 1.39Å | 1.38Å | Aromatic |
CAH | CAO | sing | 1.38Å | 1.40Å | Aromatic |
CAP | CAQ | sing | 1.38Å | 1.37Å | Aromatic |
CAS | CAT | sing | 1.51Å | 1.50Å | |
CAS | CAR | sing | 1.53Å | 1.48Å | |
CAT | CAV | sing | 1.55Å | 1.49Å | |
CAB | CAV | sing | 1.53Å | 1.51Å | |
CAO | OAC | sing | 1.36Å | 1.33Å | |
CAO | CAF | doub | 1.39Å | 1.37Å | Aromatic |
CAU | CAV | sing | 1.52Å | 1.51Å | |
CAU | CAE | sing | 1.47Å | 1.42Å | |
CAU | OAD | sing | 1.43Å | 1.38Å | |
CAQ | CAR | sing | 1.50Å | 1.39Å | |
CAQ | CAG | doub | 1.39Å | 1.38Å | Aromatic |
CAR | CAK | sing | 1.52Å | 1.51Å | |
CAV | CAN | sing | 1.51Å | 1.50Å | |
CAE | CAA | trip | 1.17Å | 0.89Å | |
CAG | CAF | sing | 1.38Å | 1.37Å | Aromatic |
CAK | CAN | sing | 1.54Å | 1.52Å | |
CAB | H1 | sing | 1.09Å | 1.10Å | |
CAB | H2 | sing | 1.09Å | 1.10Å | |
CAB | H3 | sing | 1.09Å | 1.10Å | |
CAN | H4 | sing | 1.09Å | 1.10Å | |
CAN | H5 | sing | 1.09Å | 1.10Å | |
CAK | H6 | sing | 1.09Å | 1.10Å | |
CAK | H7 | sing | 1.09Å | 1.10Å | |
CAR | H8 | sing | 1.09Å | 1.10Å | |
CAG | H9 | sing | 1.08Å | 1.08Å | |
CAF | H10 | sing | 1.08Å | 1.08Å | |
OAC | H11 | sing | 0.97Å | 0.95Å | |
CAH | H12 | sing | 1.08Å | 1.08Å | |
CAI | H13 | sing | 1.09Å | 1.10Å | |
CAI | H14 | sing | 1.09Å | 1.10Å | |
CAJ | H15 | sing | 1.09Å | 1.10Å | |
CAJ | H16 | sing | 1.09Å | 1.10Å | |
CAS | H17 | sing | 1.09Å | 1.10Å | |
CAT | H18 | sing | 1.09Å | 1.10Å | |
CAL | H19 | sing | 1.09Å | 1.10Å | |
CAL | H20 | sing | 1.09Å | 1.10Å | |
CAM | H21 | sing | 1.09Å | 1.10Å | |
CAM | H22 | sing | 1.09Å | 1.10Å | |
OAD | H23 | sing | 0.97Å | 0.95Å | |
CAA | H24 | sing | 1.05Å | 1.06Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAJ | CAI | CAP | 115.0° | 111.3° |
CAI | CAJ | CAS | 111.4° | 107.6° |
CAJ | CAI | H13 | 108.1° | 109.1° |
CAJ | CAI | H14 | 108.0° | 109.1° |
CAI | CAJ | H15 | 109.0° | 109.8° |
CAI | CAJ | H16 | 109.0° | 109.7° |
CAI | CAP | CAH | 119.4° | 117.6° |
CAI | CAP | CAQ | 121.4° | 122.9° |
CAP | CAI | H13 | 108.1° | 109.3° |
CAP | CAI | H14 | 108.1° | 108.9° |
CAJ | CAS | CAT | 110.8° | 111.2° |
CAJ | CAS | CAR | 104.3° | 107.8° |
CAS | CAJ | H15 | 109.0° | 109.8° |
CAS | CAJ | H16 | 109.0° | 110.2° |
CAJ | CAS | H17 | 111.4° | 109.7° |
CAM | CAL | CAT | 105.0° | 102.9° |
CAL | CAM | CAU | 106.0° | 106.2° |
CAM | CAL | H19 | 110.6° | 110.8° |
CAM | CAL | H20 | 110.6° | 110.7° |
CAL | CAM | H21 | 110.4° | 110.0° |
CAL | CAM | H22 | 110.3° | 110.0° |
CAL | CAT | CAS | 114.9° | 116.0° |
CAL | CAT | CAV | 101.3° | 101.8° |
CAL | CAT | H18 | 109.7° | 111.3° |
CAT | CAL | H19 | 110.6° | 110.1° |
CAT | CAL | H20 | 110.6° | 111.3° |
CAM | CAU | CAV | 101.4° | 105.7° |
CAM | CAU | CAE | 109.7° | 110.3° |
CAM | CAU | OAD | 110.4° | 110.3° |
CAU | CAM | H21 | 110.3° | 110.9° |
CAU | CAM | H22 | 110.3° | 109.5° |
CAP | CAH | CAO | 121.7° | 120.6° |
CAH | CAP | CAQ | 119.2° | 119.5° |
CAP | CAH | H12 | 119.1° | 119.7° |
CAH | CAO | OAC | 123.0° | 120.1° |
CAH | CAO | CAF | 118.9° | 119.7° |
CAO | CAH | H12 | 119.2° | 119.7° |
CAP | CAQ | CAR | 122.4° | 121.8° |
CAP | CAQ | CAG | 118.1° | 119.9° |
CAT | CAS | CAR | 106.7° | 107.1° |
CAS | CAT | CAV | 111.5° | 106.5° |
CAT | CAS | H17 | 111.5° | 109.5° |
CAS | CAT | H18 | 109.5° | 110.4° |
CAS | CAR | CAQ | 111.4° | 109.4° |
CAS | CAR | CAK | 111.2° | 111.5° |
CAS | CAR | H8 | 107.1° | 107.9° |
CAR | CAS | H17 | 111.8° | 111.5° |
CAT | CAV | CAB | 112.8° | 109.6° |
CAT | CAV | CAU | 100.7° | 102.8° |
CAT | CAV | CAN | 107.3° | 108.1° |
CAV | CAT | H18 | 109.6° | 110.3° |
CAB | CAV | CAU | 108.5° | 109.6° |
CAB | CAV | CAN | 110.9° | 109.6° |
CAV | CAB | H1 | 109.5° | 109.5° |
CAV | CAB | H2 | 109.5° | 109.5° |
CAV | CAB | H3 | 109.5° | 109.5° |
OAC | CAO | CAF | 118.1° | 120.2° |
CAO | OAC | H11 | 109.5° | 114.0° |
CAO | CAF | CAG | 118.3° | 119.7° |
CAO | CAF | H10 | 120.9° | 120.2° |
CAV | CAU | CAE | 112.6° | 110.8° |
CAV | CAU | OAD | 110.0° | 109.4° |
CAU | CAV | CAN | 116.4° | 116.9° |
CAE | CAU | OAD | 112.3° | 110.3° |
CAU | CAE | CAA | 178.9° | 179.9° |
CAU | OAD | H23 | 109.5° | 114.0° |
CAR | CAQ | CAG | 119.6° | 118.2° |
CAQ | CAR | CAK | 112.0° | 111.8° |
CAQ | CAR | H8 | 108.2° | 108.0° |
CAQ | CAG | CAF | 123.8° | 120.6° |
CAQ | CAG | H9 | 118.1° | 119.7° |
CAR | CAK | CAN | 112.9° | 110.7° |
CAR | CAK | H6 | 108.6° | 109.3° |
CAR | CAK | H7 | 108.6° | 109.2° |
CAK | CAR | H8 | 106.7° | 108.0° |
CAV | CAN | CAK | 109.7° | 107.6° |
CAV | CAN | H4 | 109.4° | 109.9° |
CAV | CAN | H5 | 109.4° | 109.8° |
CAE | CAA | H24 | 180.0° | 179.9° |
CAF | CAG | H9 | 118.1° | 119.7° |
CAG | CAF | H10 | 120.8° | 120.1° |
CAK | CAN | H4 | 109.4° | 109.8° |
CAK | CAN | H5 | 109.4° | 109.8° |
CAN | CAK | H6 | 108.6° | 109.2° |
CAN | CAK | H7 | 108.6° | 109.2° |
H1 | CAB | H2 | 109.5° | 109.5° |
H1 | CAB | H3 | 109.5° | 109.4° |
H2 | CAB | H3 | 109.5° | 109.4° |
H4 | CAN | H5 | 109.5° | 109.8° |
H6 | CAK | H7 | 109.5° | 109.3° |
H13 | CAI | H14 | 109.5° | 109.1° |
H15 | CAJ | H16 | 109.5° | 109.7° |
H19 | CAL | H20 | 109.4° | 110.8° |
H21 | CAM | H22 | 109.5° | 110.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAJ | CAI | CAP | H13 | 120.8° | 120.6° |
CAJ | CAI | CAP | H14 | 120.8° | 120.3° |
CAI | CAJ | CAS | H15 | 120.3° | 119.4° |
CAI | CAJ | CAS | H16 | 120.3° | 119.6° |
CAJ | CAI | CAP | CAH | 177.0° | 165.6° |
CAJ | CAI | CAP | CAQ | 1.2° | 15.1° |
CAI | CAJ | CAS | CAT | 176.4° | 171.6° |
CAI | CAJ | CAS | CAR | 61.9° | 71.3° |
CAJ | CAI | H13 | H14 | 117.5° | 119.1° |
CAI | CAJ | H15 | H16 | 119.1° | 120.7° |
CAI | CAJ | CAS | H17 | 58.8° | 50.3° |
CAP | CAI | CAJ | CAS | 33.9° | 48.7° |
CAI | CAP | CAH | CAQ | 178.2° | 179.3° |
CAI | CAP | CAH | CAO | 179.6° | 178.8° |
CAI | CAP | CAQ | CAR | 0.5° | 1.4° |
CAI | CAP | CAQ | CAG | 178.8° | 178.6° |
CAI | CAP | CAH | H12 | 0.4° | 1.2° |
CAP | CAI | H13 | H14 | 117.5° | 118.9° |
CAP | CAI | CAJ | H15 | 154.2° | 168.1° |
CAP | CAI | CAJ | H16 | 86.3° | 71.2° |
CAJ | CAS | CAT | CAL | 67.2° | 65.1° |
CAJ | CAS | CAT | CAR | 113.0° | 117.5° |
CAJ | CAS | CAT | H17 | 124.7° | 121.4° |
CAJ | CAS | CAR | H17 | 120.5° | 120.5° |
CAJ | CAS | CAT | CAV | 178.3° | 177.5° |
CAJ | CAS | CAR | CAQ | 60.0° | 56.1° |
CAJ | CAS | CAR | CAK | 174.4° | 179.6° |
CAJ | CAS | CAR | H8 | 58.1° | 61.1° |
CAS | CAJ | CAI | H13 | 154.8° | 72.0° |
CAS | CAJ | CAI | H14 | 86.9° | 168.9° |
CAS | CAJ | H15 | H16 | 119.1° | 121.3° |
CAJ | CAS | CAT | H18 | 56.8° | 62.7° |
CAM | CAL | CAT | H19 | 119.3° | 118.1° |
CAM | CAL | CAT | H20 | 119.3° | 118.7° |
CAL | CAM | CAU | H21 | 119.5° | 119.5° |
CAL | CAM | CAU | H22 | 119.5° | 118.8° |
CAM | CAL | CAT | CAS | 153.6° | 156.5° |
CAM | CAL | CAT | CAV | 33.3° | 41.4° |
CAL | CAM | CAU | CAV | 25.4° | 4.3° |
CAL | CAM | CAU | CAE | 93.8° | 115.5° |
CAL | CAM | CAU | OAD | 141.9° | 122.4° |
CAM | CAL | CAT | H18 | 82.5° | 76.1° |
CAM | CAL | H19 | H20 | 122.1° | 123.3° |
CAL | CAM | H21 | H22 | 121.6° | 121.5° |
CAT | CAL | CAM | CAU | 4.6° | 23.3° |
CAL | CAT | CAS | CAV | 114.5° | 112.5° |
CAL | CAT | CAS | H18 | 124.0° | 127.8° |
CAL | CAT | CAS | CAR | 179.8° | 177.4° |
CAL | CAT | CAV | H18 | 115.9° | 118.2° |
CAL | CAT | CAV | CAB | 66.1° | 71.9° |
CAL | CAT | CAV | CAU | 49.3° | 44.6° |
CAL | CAT | CAV | CAN | 171.5° | 168.8° |
CAL | CAT | CAS | H17 | 57.5° | 56.4° |
CAT | CAL | H19 | H20 | 122.1° | 123.5° |
CAT | CAL | CAM | H21 | 124.0° | 143.3° |
CAT | CAL | CAM | H22 | 114.9° | 95.2° |
CAM | CAU | CAV | CAT | 46.2° | 29.9° |
CAM | CAU | CAV | CAB | 72.4° | 86.6° |
CAM | CAU | CAV | CAE | 117.1° | 119.5° |
CAM | CAU | CAV | OAD | 116.8° | 118.7° |
CAM | CAU | CAE | OAD | 123.1° | 122.1° |
CAM | CAU | CAV | CAN | 161.8° | 148.0° |
CAM | CAU | CAE | CAA | 66.7° | 5.1° |
CAU | CAM | CAL | H19 | 123.9° | 94.3° |
CAU | CAM | CAL | H20 | 114.7° | 142.3° |
CAU | CAM | H21 | H22 | 121.6° | 121.4° |
CAM | CAU | OAD | H23 | 180.0° | 61.4° |
CAP | CAH | CAO | H12 | 180.0° | 179.9° |
CAP | CAH | CAO | OAC | 179.9° | 179.9° |
CAP | CAH | CAO | CAF | 1.2° | 0.1° |
CAH | CAP | CAQ | CAR | 178.7° | 179.3° |
CAH | CAP | CAQ | CAG | 0.6° | 0.7° |
CAH | CAP | CAI | H13 | 56.1° | 73.8° |
CAH | CAP | CAI | H14 | 62.2° | 45.2° |
CAO | CAH | CAP | CAQ | 1.4° | 0.5° |
CAH | CAO | OAC | CAF | 178.8° | 180.0° |
CAH | CAO | CAF | CAG | 0.3° | 0.2° |
CAH | CAO | CAF | H10 | 179.7° | 179.7° |
CAH | CAO | OAC | H11 | 180.0° | 90.0° |
CAP | CAQ | CAR | CAS | 31.2° | 22.1° |
CAP | CAQ | CAR | CAG | 179.4° | 180.0° |
CAP | CAQ | CAR | CAK | 156.4° | 146.2° |
CAP | CAQ | CAG | CAF | 0.3° | 0.4° |
CAP | CAQ | CAR | H8 | 86.3° | 95.1° |
CAP | CAQ | CAG | H9 | 179.8° | 179.6° |
CAQ | CAP | CAH | H12 | 178.6° | 179.4° |
CAQ | CAP | CAI | H13 | 122.0° | 105.5° |
CAQ | CAP | CAI | H14 | 119.6° | 135.5° |
CAT | CAS | CAR | H17 | 122.1° | 119.8° |
CAS | CAT | CAV | H18 | 121.4° | 119.8° |
CAS | CAT | CAV | CAB | 56.5° | 50.0° |
CAS | CAT | CAV | CAU | 172.0° | 166.5° |
CAT | CAS | CAR | CAQ | 177.3° | 175.9° |
CAT | CAS | CAR | CAK | 57.0° | 59.8° |
CAS | CAT | CAV | CAN | 65.8° | 69.3° |
CAT | CAS | CAR | H8 | 59.2° | 58.7° |
CAT | CAS | CAJ | H15 | 63.3° | 52.2° |
CAT | CAS | CAJ | H16 | 56.2° | 68.8° |
CAS | CAT | CAL | H19 | 87.1° | 38.4° |
CAS | CAT | CAL | H20 | 34.3° | 84.8° |
CAR | CAS | CAT | CAV | 65.3° | 64.9° |
CAS | CAR | CAQ | CAK | 125.2° | 124.1° |
CAS | CAR | CAQ | H8 | 117.4° | 117.2° |
CAS | CAR | CAQ | CAG | 149.5° | 157.9° |
CAS | CAR | CAK | H8 | 116.5° | 118.4° |
CAS | CAR | CAK | CAN | 53.5° | 55.8° |
CAS | CAR | CAK | H6 | 174.0° | 64.4° |
CAS | CAR | CAK | H7 | 67.1° | 176.1° |
CAR | CAS | CAJ | H15 | 177.8° | 169.3° |
CAR | CAS | CAJ | H16 | 58.3° | 48.3° |
CAR | CAS | CAT | H18 | 56.2° | 54.8° |
CAT | CAV | CAB | CAU | 110.7° | 112.1° |
CAT | CAV | CAB | CAN | 120.3° | 118.4° |
CAT | CAV | CAU | CAN | 115.6° | 118.2° |
CAT | CAV | CAU | CAE | 70.9° | 89.6° |
CAT | CAV | CAU | OAD | 163.0° | 148.6° |
CAT | CAV | CAN | CAK | 57.1° | 63.7° |
CAT | CAV | CAB | H1 | 180.0° | 63.0° |
CAT | CAV | CAB | H2 | 60.0° | 57.0° |
CAT | CAV | CAB | H3 | 60.0° | 177.0° |
CAT | CAV | CAN | H4 | 177.2° | 176.7° |
CAT | CAV | CAN | H5 | 62.9° | 55.8° |
CAV | CAT | CAS | H17 | 57.0° | 56.1° |
CAV | CAT | CAL | H19 | 152.6° | 76.7° |
CAV | CAT | CAL | H20 | 86.0° | 160.1° |
CAB | CAV | CAU | CAN | 125.8° | 125.4° |
CAB | CAV | CAU | CAE | 170.5° | 153.9° |
CAB | CAV | CAU | OAD | 44.4° | 32.1° |
CAB | CAV | CAN | CAK | 66.4° | 55.6° |
CAV | CAB | H1 | H2 | 120.0° | 120.0° |
CAV | CAB | H1 | H3 | 120.0° | 120.0° |
CAV | CAB | H2 | H3 | 120.0° | 120.0° |
CAB | CAV | CAN | H4 | 53.7° | 63.9° |
CAB | CAV | CAN | H5 | 173.6° | 175.2° |
CAB | CAV | CAT | H18 | 178.0° | 169.9° |
OAC | CAO | CAF | CAG | 179.1° | 179.8° |
OAC | CAO | CAF | H10 | 0.9° | 0.3° |
OAC | CAO | CAH | H12 | 0.1° | 0.1° |
CAO | CAF | CAG | CAQ | 0.4° | 0.0° |
CAO | CAF | CAG | H10 | 180.0° | 179.9° |
CAO | CAF | CAG | H9 | 179.6° | 179.9° |
CAF | CAO | OAC | H11 | 1.3° | 90.0° |
CAF | CAO | CAH | H12 | 178.8° | 179.9° |
CAV | CAU | CAE | OAD | 124.8° | 121.3° |
CAV | CAU | CAE | CAA | 45.3° | 111.5° |
CAU | CAV | CAN | CAK | 169.0° | 179.0° |
CAU | CAV | CAB | H1 | 69.3° | 175.2° |
CAU | CAV | CAB | H2 | 170.7° | 55.1° |
CAU | CAV | CAB | H3 | 50.7° | 64.8° |
CAU | CAV | CAN | H4 | 71.0° | 61.5° |
CAU | CAV | CAN | H5 | 49.0° | 59.5° |
CAU | CAV | CAT | H18 | 66.6° | 73.6° |
CAV | CAU | CAM | H21 | 94.1° | 115.1° |
CAV | CAU | CAM | H22 | 144.8° | 123.1° |
CAV | CAU | OAD | H23 | 69.0° | 177.2° |
CAE | CAU | CAV | CAN | 44.7° | 28.6° |
CAE | CAU | CAM | H21 | 146.7° | 125.0° |
CAE | CAU | CAM | H22 | 25.6° | 3.3° |
CAE | CAU | OAD | H23 | 57.2° | 60.7° |
CAU | CAE | CAA | H24 | 157.0° | 153.1° |
OAD | CAU | CAV | CAN | 81.4° | 93.3° |
OAD | CAU | CAE | CAA | 170.2° | 127.2° |
OAD | CAU | CAM | H21 | 22.4° | 2.9° |
OAD | CAU | CAM | H22 | 98.7° | 118.8° |
CAQ | CAR | CAK | H8 | 118.2° | 118.7° |
CAR | CAQ | CAG | CAF | 179.6° | 179.5° |
CAQ | CAR | CAK | CAN | 178.8° | 178.7° |
CAQ | CAR | CAK | H6 | 60.7° | 58.5° |
CAQ | CAR | CAK | H7 | 58.3° | 61.0° |
CAR | CAQ | CAG | H9 | 0.4° | 0.4° |
CAQ | CAR | CAS | H17 | 60.5° | 64.4° |
CAG | CAQ | CAR | CAK | 24.3° | 33.8° |
CAQ | CAG | CAF | H9 | 180.0° | 179.9° |
CAG | CAQ | CAR | H8 | 93.1° | 84.9° |
CAQ | CAG | CAF | H10 | 179.6° | 179.9° |
CAR | CAK | CAN | CAV | 52.8° | 57.0° |
CAR | CAK | CAN | H6 | 120.5° | 120.3° |
CAR | CAK | CAN | H7 | 120.5° | 120.3° |
CAR | CAK | CAN | H4 | 172.9° | 176.6° |
CAR | CAK | CAN | H5 | 67.2° | 62.5° |
CAR | CAK | H6 | H7 | 118.4° | 119.4° |
CAK | CAR | CAS | H17 | 65.1° | 59.9° |
CAV | CAN | CAK | H4 | 120.1° | 119.6° |
CAV | CAN | CAK | H5 | 120.0° | 119.5° |
CAN | CAV | CAB | H1 | 59.7° | 55.4° |
CAN | CAV | CAB | H2 | 60.3° | 175.4° |
CAN | CAV | CAB | H3 | 179.7° | 64.6° |
CAV | CAN | H4 | H5 | 119.9° | 120.9° |
CAV | CAN | CAK | H6 | 173.3° | 63.3° |
CAV | CAN | CAK | H7 | 67.7° | 177.3° |
CAN | CAV | CAT | H18 | 55.6° | 50.5° |
CAK | CAN | H4 | H5 | 119.9° | 120.9° |
CAN | CAK | H6 | H7 | 118.4° | 119.4° |
CAN | CAK | CAR | H8 | 63.0° | 62.6° |
H1 | CAB | H2 | H3 | 120.0° | 119.9° |
H4 | CAN | CAK | H6 | 66.6° | 56.3° |
H4 | CAN | CAK | H7 | 52.3° | 63.1° |
H5 | CAN | CAK | H6 | 53.3° | 177.2° |
H5 | CAN | CAK | H7 | 172.2° | 57.8° |
H6 | CAK | CAR | H8 | 57.5° | 177.1° |
H7 | CAK | CAR | H8 | 176.5° | 57.7° |
H8 | CAR | CAS | H17 | 178.6° | 178.4° |
H9 | CAG | CAF | H10 | 0.4° | 0.2° |
H13 | CAI | CAJ | H15 | 85.0° | 47.4° |
H13 | CAI | CAJ | H16 | 34.5° | 168.1° |
H14 | CAI | CAJ | H15 | 33.4° | 71.7° |
H14 | CAI | CAJ | H16 | 152.8° | 49.0° |
H15 | CAJ | CAS | H17 | 61.5° | 69.1° |
H16 | CAJ | CAS | H17 | 179.1° | 169.9° |
H17 | CAS | CAT | H18 | 178.5° | 175.8° |
H18 | CAT | CAL | H19 | 36.8° | 165.8° |
H18 | CAT | CAL | H20 | 158.2° | 42.6° |
H19 | CAL | CAM | H21 | 116.7° | 25.7° |
H19 | CAL | CAM | H22 | 4.4° | 147.2° |
H20 | CAL | CAM | H21 | 4.7° | 97.6° |
H20 | CAL | CAM | H22 | 125.8° | 23.9° |