4WO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAE | CAD | doub | 1.38Å | 1.40Å | Aromatic |
CAE | CAN | sing | 1.39Å | 1.41Å | Aromatic |
CAD | CAF | sing | 1.38Å | 1.38Å | Aromatic |
NAB | CAN | sing | 1.40Å | 1.36Å | |
CAN | CAP | doub | 1.39Å | 1.41Å | Aromatic |
CAF | CAO | doub | 1.39Å | 1.39Å | Aromatic |
CAP | CAO | sing | 1.38Å | 1.41Å | Aromatic |
CAP | CAK | sing | 1.51Å | 1.42Å | |
CAO | CAH | sing | 1.51Å | 1.42Å | |
CAK | NAQ | sing | 1.47Å | 1.50Å | |
CAH | CAJ | sing | 1.53Å | 1.49Å | |
OAC | CAM | doub | 1.21Å | 1.23Å | |
CAJ | NAQ | sing | 1.47Å | 1.47Å | |
CAA | OAL | sing | 1.45Å | 1.43Å | |
NAQ | CAI | sing | 1.47Å | 1.47Å | |
CAM | OAL | sing | 1.34Å | 1.35Å | |
CAM | CAG | sing | 1.51Å | 1.52Å | |
CAI | CAG | sing | 1.53Å | 1.52Å | |
CAJ | H1 | sing | 1.09Å | 1.10Å | |
CAJ | H2 | sing | 1.09Å | 1.10Å | |
CAH | H3 | sing | 1.09Å | 1.10Å | |
CAH | H4 | sing | 1.09Å | 1.10Å | |
CAF | H5 | sing | 1.08Å | 1.08Å | |
CAD | H6 | sing | 1.08Å | 1.08Å | |
CAE | H7 | sing | 1.08Å | 1.08Å | |
NAB | H8 | sing | 0.97Å | 1.00Å | |
NAB | H9 | sing | 0.97Å | 1.00Å | |
CAK | H10 | sing | 1.09Å | 1.10Å | |
CAK | H11 | sing | 1.09Å | 1.10Å | |
CAI | H13 | sing | 1.09Å | 1.10Å | |
CAI | H14 | sing | 1.09Å | 1.10Å | |
CAG | H15 | sing | 1.09Å | 1.10Å | |
CAG | H16 | sing | 1.09Å | 1.10Å | |
CAA | H17 | sing | 1.09Å | 1.10Å | |
CAA | H18 | sing | 1.09Å | 1.10Å | |
CAA | H19 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAD | CAE | CAN | 119.6° | 119.8° |
CAE | CAD | CAF | 120.5° | 119.9° |
CAE | CAD | H6 | 119.8° | 120.0° |
CAD | CAE | H7 | 120.2° | 120.1° |
CAE | CAN | NAB | 119.9° | 119.9° |
CAE | CAN | CAP | 120.0° | 120.2° |
CAN | CAE | H7 | 120.2° | 120.1° |
CAD | CAF | CAO | 120.6° | 120.5° |
CAD | CAF | H5 | 119.7° | 119.7° |
CAF | CAD | H6 | 119.8° | 120.1° |
NAB | CAN | CAP | 120.1° | 119.9° |
CAN | NAB | H8 | 109.5° | 120.1° |
CAN | NAB | H9 | 109.5° | 120.0° |
CAN | CAP | CAO | 119.0° | 119.7° |
CAN | CAP | CAK | 120.8° | 118.4° |
CAF | CAO | CAP | 120.3° | 119.9° |
CAF | CAO | CAH | 116.0° | 118.4° |
CAO | CAF | H5 | 119.6° | 119.7° |
CAO | CAP | CAK | 120.2° | 121.9° |
CAP | CAO | CAH | 123.7° | 121.7° |
CAP | CAK | NAQ | 114.5° | 110.5° |
CAP | CAK | H10 | 108.2° | 109.3° |
CAP | CAK | H11 | 108.2° | 109.2° |
CAO | CAH | CAJ | 111.8° | 110.0° |
CAO | CAH | H3 | 108.9° | 109.4° |
CAO | CAH | H4 | 108.9° | 109.4° |
CAK | NAQ | CAJ | 111.9° | 110.2° |
CAK | NAQ | CAI | 114.9° | 111.0° |
NAQ | CAK | H10 | 108.2° | 109.2° |
NAQ | CAK | H11 | 108.2° | 109.3° |
CAH | CAJ | NAQ | 110.1° | 108.5° |
CAH | CAJ | H1 | 109.3° | 109.6° |
CAH | CAJ | H2 | 109.3° | 109.8° |
CAJ | CAH | H3 | 108.9° | 109.4° |
CAJ | CAH | H4 | 108.9° | 109.4° |
OAC | CAM | OAL | 123.6° | 120.0° |
OAC | CAM | CAG | 121.4° | 120.0° |
CAJ | NAQ | CAI | 106.7° | 111.0° |
NAQ | CAJ | H1 | 109.3° | 109.6° |
NAQ | CAJ | H2 | 109.3° | 109.6° |
CAA | OAL | CAM | 107.5° | 117.0° |
OAL | CAA | H17 | 109.5° | 109.4° |
OAL | CAA | H18 | 109.5° | 109.5° |
OAL | CAA | H19 | 109.5° | 109.5° |
NAQ | CAI | CAG | 111.5° | 109.5° |
NAQ | CAI | H13 | 109.0° | 109.5° |
NAQ | CAI | H14 | 109.0° | 109.5° |
OAL | CAM | CAG | 115.0° | 120.0° |
CAM | CAG | CAI | 106.6° | 109.5° |
CAM | CAG | H15 | 110.2° | 109.5° |
CAM | CAG | H16 | 110.2° | 109.5° |
CAG | CAI | H13 | 109.0° | 109.5° |
CAG | CAI | H14 | 109.0° | 109.5° |
CAI | CAG | H15 | 110.2° | 109.5° |
CAI | CAG | H16 | 110.2° | 109.5° |
H1 | CAJ | H2 | 109.5° | 109.6° |
H3 | CAH | H4 | 109.5° | 109.3° |
H8 | NAB | H9 | 109.5° | 120.0° |
H10 | CAK | H11 | 109.4° | 109.3° |
H13 | CAI | H14 | 109.5° | 109.4° |
H15 | CAG | H16 | 109.5° | 109.4° |
H17 | CAA | H18 | 109.5° | 109.4° |
H17 | CAA | H19 | 109.5° | 109.5° |
H18 | CAA | H19 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAD | CAE | CAN | H7 | 180.0° | 179.9° |
CAE | CAD | CAF | H6 | 180.0° | 179.9° |
CAD | CAE | CAN | NAB | 179.3° | 180.0° |
CAD | CAE | CAN | CAP | 1.5° | 0.1° |
CAE | CAD | CAF | CAO | 0.4° | 0.0° |
CAE | CAD | CAF | H5 | 179.6° | 180.0° |
CAN | CAE | CAD | CAF | 1.2° | 0.1° |
CAE | CAN | NAB | CAP | 179.2° | 179.9° |
CAE | CAN | CAP | CAO | 1.0° | 0.3° |
CAE | CAN | CAP | CAK | 179.5° | 179.5° |
CAN | CAE | CAD | H6 | 178.8° | 179.8° |
CAE | CAN | NAB | H8 | 180.0° | 0.1° |
CAE | CAN | NAB | H9 | 60.0° | 180.0° |
CAD | CAF | CAO | H5 | 180.0° | 180.0° |
CAD | CAF | CAO | CAP | 0.1° | 0.2° |
CAD | CAF | CAO | CAH | 179.6° | 179.8° |
CAF | CAD | CAE | H7 | 178.8° | 179.9° |
NAB | CAN | CAP | CAO | 179.8° | 179.8° |
NAB | CAN | CAP | CAK | 0.3° | 0.4° |
NAB | CAN | CAE | H7 | 0.6° | 0.1° |
CAN | NAB | H8 | H9 | 120.0° | 179.9° |
CAN | CAP | CAO | CAF | 0.2° | 0.3° |
CAN | CAP | CAO | CAK | 179.5° | 179.8° |
CAN | CAP | CAO | CAH | 179.9° | 179.7° |
CAN | CAP | CAK | NAQ | 169.1° | 162.6° |
CAP | CAN | CAE | H7 | 178.5° | 180.0° |
CAP | CAN | NAB | H8 | 0.9° | 180.0° |
CAP | CAN | NAB | H9 | 119.2° | 0.1° |
CAN | CAP | CAK | H10 | 48.3° | 42.4° |
CAN | CAP | CAK | H11 | 70.2° | 77.1° |
CAF | CAO | CAP | CAH | 179.7° | 180.0° |
CAF | CAO | CAP | CAK | 179.7° | 179.5° |
CAF | CAO | CAH | CAJ | 160.8° | 163.0° |
CAF | CAO | CAH | H3 | 40.4° | 76.8° |
CAF | CAO | CAH | H4 | 78.9° | 42.9° |
CAO | CAF | CAD | H6 | 179.6° | 179.9° |
CAO | CAP | CAK | NAQ | 11.4° | 17.5° |
CAP | CAO | CAH | CAJ | 19.5° | 17.0° |
CAP | CAO | CAH | H3 | 139.9° | 103.2° |
CAP | CAO | CAH | H4 | 100.8° | 137.1° |
CAP | CAO | CAF | H5 | 179.9° | 179.8° |
CAO | CAP | CAK | H10 | 132.2° | 137.8° |
CAO | CAP | CAK | H11 | 109.4° | 102.7° |
CAK | CAP | CAO | CAH | 0.6° | 0.5° |
CAP | CAK | NAQ | H10 | 120.8° | 120.2° |
CAP | CAK | NAQ | H11 | 120.8° | 120.2° |
CAP | CAK | NAQ | CAJ | 41.8° | 52.5° |
CAP | CAK | NAQ | CAI | 163.7° | 175.9° |
CAP | CAK | H10 | H11 | 117.7° | 119.4° |
CAO | CAH | CAJ | H3 | 120.3° | 120.1° |
CAO | CAH | CAJ | H4 | 120.4° | 120.1° |
CAO | CAH | CAJ | NAQ | 48.7° | 50.4° |
CAO | CAH | CAJ | H1 | 71.4° | 69.3° |
CAO | CAH | CAJ | H2 | 168.8° | 170.2° |
CAO | CAH | H3 | H4 | 119.0° | 119.7° |
CAH | CAO | CAF | H5 | 0.4° | 0.2° |
CAK | NAQ | CAJ | CAH | 61.0° | 71.2° |
CAK | NAQ | CAJ | CAI | 126.5° | 123.5° |
CAK | NAQ | CAI | CAG | 71.2° | 171.0° |
CAK | NAQ | CAJ | H1 | 59.1° | 48.5° |
CAK | NAQ | CAJ | H2 | 178.9° | 168.9° |
NAQ | CAK | H10 | H11 | 117.7° | 119.5° |
CAK | NAQ | CAI | H13 | 49.1° | 51.0° |
CAK | NAQ | CAI | H14 | 168.5° | 69.0° |
CAH | CAJ | NAQ | H1 | 120.1° | 119.7° |
CAH | CAJ | NAQ | H2 | 120.1° | 119.9° |
CAH | CAJ | NAQ | CAI | 172.5° | 165.3° |
CAH | CAJ | H1 | H2 | 119.7° | 120.6° |
CAJ | CAH | H3 | H4 | 118.9° | 119.8° |
OAC | CAM | OAL | CAA | 4.9° | 0.1° |
OAC | CAM | OAL | CAG | 179.1° | 179.9° |
OAC | CAM | CAG | CAI | 16.1° | 0.1° |
OAC | CAM | CAG | H15 | 135.6° | 119.9° |
OAC | CAM | CAG | H16 | 103.5° | 120.1° |
CAJ | NAQ | CAI | CAG | 164.1° | 66.0° |
NAQ | CAJ | H1 | H2 | 119.7° | 120.4° |
NAQ | CAJ | CAH | H3 | 169.1° | 69.7° |
NAQ | CAJ | CAH | H4 | 71.6° | 170.5° |
CAJ | NAQ | CAK | H10 | 162.5° | 172.7° |
CAJ | NAQ | CAK | H11 | 79.0° | 67.8° |
CAJ | NAQ | CAI | H13 | 75.6° | 173.9° |
CAJ | NAQ | CAI | H14 | 43.8° | 54.0° |
CAA | OAL | CAM | CAG | 174.2° | 180.0° |
OAL | CAA | H17 | H18 | 120.0° | 120.0° |
OAL | CAA | H17 | H19 | 120.0° | 120.0° |
OAL | CAA | H18 | H19 | 120.0° | 120.0° |
NAQ | CAI | CAG | CAM | 89.9° | 180.0° |
NAQ | CAI | CAG | H13 | 120.3° | 120.0° |
NAQ | CAI | CAG | H14 | 120.3° | 120.0° |
CAI | NAQ | CAJ | H1 | 67.4° | 74.9° |
CAI | NAQ | CAJ | H2 | 52.4° | 45.4° |
CAI | NAQ | CAK | H10 | 75.6° | 63.8° |
CAI | NAQ | CAK | H11 | 42.9° | 55.7° |
NAQ | CAI | H13 | H14 | 119.1° | 120.0° |
NAQ | CAI | CAG | H15 | 29.6° | 60.0° |
NAQ | CAI | CAG | H16 | 150.5° | 60.0° |
OAL | CAM | CAG | CAI | 163.0° | 179.9° |
OAL | CAM | CAG | H15 | 43.5° | 59.9° |
OAL | CAM | CAG | H16 | 77.4° | 60.1° |
CAM | OAL | CAA | H17 | 180.0° | 179.9° |
CAM | OAL | CAA | H18 | 60.0° | 60.0° |
CAM | OAL | CAA | H19 | 60.0° | 60.1° |
CAM | CAG | CAI | H15 | 119.5° | 120.1° |
CAM | CAG | CAI | H16 | 119.6° | 120.0° |
CAM | CAG | CAI | H13 | 30.4° | 59.9° |
CAM | CAG | CAI | H14 | 149.8° | 60.0° |
CAM | CAG | H15 | H16 | 121.3° | 120.0° |
CAG | CAI | H13 | H14 | 119.1° | 119.9° |
CAI | CAG | H15 | H16 | 121.3° | 119.9° |
H1 | CAJ | CAH | H3 | 49.0° | 170.6° |
H1 | CAJ | CAH | H4 | 168.3° | 50.8° |
H2 | CAJ | CAH | H3 | 70.8° | 50.1° |
H2 | CAJ | CAH | H4 | 48.5° | 69.7° |
H5 | CAF | CAD | H6 | 0.4° | 0.1° |
H6 | CAD | CAE | H7 | 1.2° | 0.2° |
H13 | CAI | CAG | H15 | 149.9° | 180.0° |
H13 | CAI | CAG | H16 | 89.2° | 60.1° |
H14 | CAI | CAG | H15 | 90.7° | 60.1° |
H14 | CAI | CAG | H16 | 30.2° | 180.0° |
H17 | CAA | H18 | H19 | 120.0° | 120.1° |