2WC
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAW | CAX | sing | 1.53Å | 1.55Å | |
CAW | CAV | sing | 1.53Å | 1.57Å | |
CAX | CAY | sing | 1.53Å | 1.53Å | |
CAY | CAZ | sing | 1.53Å | 1.59Å | |
CAZ | CBA | sing | 1.53Å | 1.60Å | |
CBA | CAV | sing | 1.53Å | 1.52Å | |
CAV | CAU | sing | 1.53Å | 1.50Å | |
CAU | O6 | sing | 1.43Å | 1.51Å | |
O6 | C6 | sing | 1.35Å | 1.38Å | |
C6 | N1 | sing | 1.33Å | 1.36Å | Aromatic |
C6 | C5 | doub | 1.39Å | 1.34Å | Aromatic |
N1 | C2 | doub | 1.33Å | 1.34Å | Aromatic |
C2 | N2 | sing | 1.39Å | 1.32Å | |
C2 | N3 | sing | 1.32Å | 1.36Å | Aromatic |
N3 | C4 | doub | 1.34Å | 1.38Å | Aromatic |
C4 | N9 | sing | 1.34Å | 1.36Å | Aromatic |
C4 | C5 | sing | 1.41Å | 1.38Å | Aromatic |
N9 | C8 | doub | 1.31Å | 1.35Å | Aromatic |
C5 | N7 | sing | 1.38Å | 1.36Å | Aromatic |
N7 | C8 | sing | 1.37Å | 1.37Å | Aromatic |
C8 | CAJ | sing | 1.48Å | 1.36Å | |
CAJ | CAK | sing | 1.40Å | 1.42Å | Aromatic |
CAJ | CAO | doub | 1.39Å | 1.40Å | Aromatic |
CAK | CAL | doub | 1.38Å | 1.41Å | Aromatic |
CAL | CAM | sing | 1.38Å | 1.40Å | Aromatic |
CAM | CAN | doub | 1.40Å | 1.44Å | Aromatic |
CAN | CAQ | sing | 1.48Å | 1.40Å | |
CAN | CAO | sing | 1.39Å | 1.45Å | Aromatic |
CAQ | OAS | doub | 1.22Å | 1.29Å | |
CAQ | OAR | sing | 1.35Å | 1.30Å | |
CAO | CAP | sing | 1.51Å | 1.43Å | |
CAW | HAW1 | sing | 1.09Å | 1.10Å | |
CAW | HAW2 | sing | 1.09Å | 1.10Å | |
CAX | HAX1 | sing | 1.09Å | 1.10Å | |
CAX | HAX2 | sing | 1.09Å | 1.10Å | |
CAV | HAV | sing | 1.09Å | 1.10Å | |
CAY | HAY1 | sing | 1.09Å | 1.10Å | |
CAY | HAY2 | sing | 1.09Å | 1.10Å | |
CAZ | HAZ1 | sing | 1.09Å | 1.10Å | |
CAZ | HAZ2 | sing | 1.09Å | 1.10Å | |
CBA | HBA1 | sing | 1.09Å | 1.10Å | |
CBA | HBA2 | sing | 1.09Å | 1.10Å | |
CAU | HAU1 | sing | 1.09Å | 1.10Å | |
CAU | HAU2 | sing | 1.09Å | 1.10Å | |
N2 | H21N | sing | 0.97Å | 1.00Å | |
N2 | H22N | sing | 0.97Å | 1.00Å | |
N7 | H7 | sing | 0.97Å | 1.00Å | |
CAK | HAK | sing | 1.08Å | 1.08Å | |
CAL | HAL | sing | 1.08Å | 1.08Å | |
CAM | HAM | sing | 1.08Å | 1.08Å | |
OAR | HAR | sing | 0.97Å | 0.95Å | |
CAP | HAP1 | sing | 1.09Å | 1.10Å | |
CAP | HAP2 | sing | 1.09Å | 1.10Å | |
CAP | HAP3 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAX | CAW | CAV | 102.0° | 109.5° |
CAW | CAX | CAY | 105.0° | 109.5° |
CAX | CAW | HAW1 | 111.3° | 109.4° |
CAX | CAW | HAW2 | 111.3° | 109.5° |
CAW | CAX | HAX1 | 110.6° | 109.4° |
CAW | CAX | HAX2 | 110.6° | 109.4° |
CAW | CAV | CBA | 107.8° | 109.5° |
CAW | CAV | CAU | 111.4° | 109.5° |
CAV | CAW | HAW1 | 111.3° | 109.5° |
CAV | CAW | HAW2 | 111.3° | 109.5° |
CAW | CAV | HAV | 107.4° | 109.5° |
CAX | CAY | CAZ | 109.5° | 109.5° |
CAY | CAX | HAX1 | 110.6° | 109.5° |
CAY | CAX | HAX2 | 110.6° | 109.5° |
CAX | CAY | HAY1 | 109.5° | 109.4° |
CAX | CAY | HAY2 | 109.4° | 109.4° |
CAY | CAZ | CBA | 114.3° | 109.5° |
CAZ | CAY | HAY1 | 109.4° | 109.5° |
CAZ | CAY | HAY2 | 109.5° | 109.5° |
CAY | CAZ | HAZ1 | 108.3° | 109.5° |
CAY | CAZ | HAZ2 | 108.3° | 109.4° |
CAZ | CBA | CAV | 109.2° | 109.5° |
CBA | CAZ | HAZ1 | 108.2° | 109.5° |
CBA | CAZ | HAZ2 | 108.3° | 109.5° |
CAZ | CBA | HBA1 | 109.6° | 109.5° |
CAZ | CBA | HBA2 | 109.5° | 109.4° |
CBA | CAV | CAU | 113.8° | 109.5° |
CBA | CAV | HAV | 107.9° | 109.5° |
CAV | CBA | HBA1 | 109.5° | 109.5° |
CAV | CBA | HBA2 | 109.6° | 109.5° |
CAV | CAU | O6 | 101.0° | 109.5° |
CAU | CAV | HAV | 108.3° | 109.4° |
CAV | CAU | HAU1 | 111.6° | 109.4° |
CAV | CAU | HAU2 | 111.5° | 109.5° |
CAU | O6 | C6 | 115.2° | 117.0° |
O6 | CAU | HAU1 | 111.6° | 109.5° |
O6 | CAU | HAU2 | 111.5° | 109.5° |
O6 | C6 | N1 | 120.0° | 120.7° |
O6 | C6 | C5 | 117.9° | 120.6° |
N1 | C6 | C5 | 122.1° | 118.7° |
C6 | N1 | C2 | 120.5° | 121.1° |
C6 | C5 | C4 | 117.4° | 118.8° |
C6 | C5 | N7 | 133.4° | 135.0° |
N1 | C2 | N2 | 116.1° | 118.9° |
N1 | C2 | N3 | 119.7° | 122.3° |
N2 | C2 | N3 | 124.1° | 118.8° |
C2 | N2 | H21N | 109.5° | 120.0° |
C2 | N2 | H22N | 109.5° | 120.0° |
C2 | N3 | C4 | 119.4° | 120.5° |
N3 | C4 | N9 | 132.0° | 134.1° |
N3 | C4 | C5 | 120.9° | 118.7° |
N9 | C4 | C5 | 107.1° | 107.2° |
C4 | N9 | C8 | 108.0° | 109.8° |
C4 | C5 | N7 | 109.2° | 106.3° |
N9 | C8 | N7 | 109.9° | 109.7° |
N9 | C8 | CAJ | 123.4° | 125.2° |
C5 | N7 | C8 | 105.8° | 107.0° |
C5 | N7 | H7 | 127.1° | 126.5° |
N7 | C8 | CAJ | 126.4° | 125.1° |
C8 | N7 | H7 | 127.1° | 126.5° |
C8 | CAJ | CAK | 118.3° | 120.1° |
C8 | CAJ | CAO | 123.1° | 120.1° |
CAK | CAJ | CAO | 118.4° | 119.9° |
CAJ | CAK | CAL | 124.4° | 120.1° |
CAJ | CAK | HAK | 117.8° | 119.9° |
CAJ | CAO | CAN | 117.2° | 119.7° |
CAJ | CAO | CAP | 118.4° | 120.1° |
CAK | CAL | CAM | 118.9° | 120.3° |
CAL | CAK | HAK | 117.8° | 119.9° |
CAK | CAL | HAL | 120.6° | 119.8° |
CAL | CAM | CAN | 117.5° | 120.1° |
CAM | CAL | HAL | 120.6° | 119.8° |
CAL | CAM | HAM | 121.2° | 120.0° |
CAM | CAN | CAQ | 118.1° | 120.1° |
CAM | CAN | CAO | 123.6° | 119.9° |
CAN | CAM | HAM | 121.2° | 119.9° |
CAQ | CAN | CAO | 118.4° | 120.1° |
CAN | CAQ | OAS | 118.9° | 120.0° |
CAN | CAQ | OAR | 120.3° | 120.0° |
CAN | CAO | CAP | 124.4° | 120.2° |
OAS | CAQ | OAR | 120.8° | 120.0° |
CAQ | OAR | HAR | 109.5° | 117.0° |
CAO | CAP | HAP1 | 109.5° | 109.5° |
CAO | CAP | HAP2 | 109.5° | 109.5° |
CAO | CAP | HAP3 | 109.5° | 109.5° |
HAW1 | CAW | HAW2 | 109.5° | 109.5° |
HAX1 | CAX | HAX2 | 109.5° | 109.5° |
HAY1 | CAY | HAY2 | 109.5° | 109.4° |
HAZ1 | CAZ | HAZ2 | 109.4° | 109.5° |
HBA1 | CBA | HBA2 | 109.4° | 109.5° |
HAU1 | CAU | HAU2 | 109.5° | 109.5° |
H21N | N2 | H22N | 109.5° | 120.0° |
HAP1 | CAP | HAP2 | 109.5° | 109.4° |
HAP1 | CAP | HAP3 | 109.5° | 109.5° |
HAP2 | CAP | HAP3 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAX | CAW | CAV | HAW1 | 118.8° | 119.9° |
CAX | CAW | CAV | HAW2 | 118.8° | 120.1° |
CAW | CAX | CAY | HAX1 | 119.3° | 119.9° |
CAW | CAX | CAY | HAX2 | 119.3° | 120.0° |
CAW | CAX | CAY | CAZ | 63.2° | 60.0° |
CAX | CAW | CAV | CBA | 76.1° | 60.0° |
CAX | CAW | CAV | CAU | 158.3° | 180.0° |
CAX | CAW | HAW1 | HAW2 | 123.5° | 120.0° |
CAW | CAX | HAX1 | HAX2 | 122.1° | 119.9° |
CAX | CAW | CAV | HAV | 39.9° | 60.1° |
CAW | CAX | CAY | HAY1 | 176.8° | 180.0° |
CAW | CAX | CAY | HAY2 | 56.8° | 60.1° |
CAV | CAW | CAX | CAY | 77.4° | 59.9° |
CAW | CAV | CBA | CAZ | 58.1° | 60.0° |
CAW | CAV | CBA | CAU | 124.1° | 120.1° |
CAW | CAV | CBA | HAV | 115.7° | 120.0° |
CAW | CAV | CAU | HAV | 117.9° | 120.0° |
CAW | CAV | CAU | O6 | 120.6° | 175.0° |
CAV | CAW | HAW1 | HAW2 | 123.5° | 120.0° |
CAV | CAW | CAX | HAX1 | 41.9° | 60.0° |
CAV | CAW | CAX | HAX2 | 163.3° | 180.0° |
CAW | CAV | CBA | HBA1 | 178.0° | 180.0° |
CAW | CAV | CBA | HBA2 | 61.9° | 60.0° |
CAW | CAV | CAU | HAU1 | 120.8° | 65.0° |
CAW | CAV | CAU | HAU2 | 2.0° | 55.0° |
CAX | CAY | CAZ | HAY1 | 120.0° | 120.0° |
CAX | CAY | CAZ | HAY2 | 120.0° | 120.0° |
CAX | CAY | CAZ | CBA | 46.7° | 60.0° |
CAY | CAX | CAW | HAW1 | 41.4° | 60.0° |
CAY | CAX | CAW | HAW2 | 163.8° | 180.0° |
CAY | CAX | HAX1 | HAX2 | 122.1° | 120.1° |
CAX | CAY | HAY1 | HAY2 | 120.0° | 119.9° |
CAX | CAY | CAZ | HAZ1 | 74.0° | 60.0° |
CAX | CAY | CAZ | HAZ2 | 167.4° | 180.0° |
CAY | CAZ | CBA | HAZ1 | 120.7° | 120.0° |
CAY | CAZ | CBA | HAZ2 | 120.7° | 119.9° |
CAY | CAZ | CBA | CAV | 43.8° | 60.0° |
CAZ | CAY | CAX | HAX1 | 56.0° | 59.9° |
CAZ | CAY | CAX | HAX2 | 177.5° | 180.0° |
CAZ | CAY | HAY1 | HAY2 | 120.0° | 120.1° |
CAY | CAZ | HAZ1 | HAZ2 | 117.8° | 119.9° |
CAY | CAZ | CBA | HBA1 | 163.7° | 180.0° |
CAY | CAZ | CBA | HBA2 | 76.2° | 60.0° |
CAZ | CBA | CAV | HBA1 | 120.0° | 120.0° |
CAZ | CBA | CAV | HBA2 | 120.0° | 119.9° |
CAZ | CBA | CAV | CAU | 177.8° | 180.0° |
CAZ | CBA | CAV | HAV | 57.6° | 60.1° |
CBA | CAZ | CAY | HAY1 | 166.7° | 180.0° |
CBA | CAZ | CAY | HAY2 | 73.3° | 60.0° |
CBA | CAZ | HAZ1 | HAZ2 | 117.8° | 120.1° |
CAZ | CBA | HBA1 | HBA2 | 120.1° | 120.0° |
CBA | CAV | CAU | HAV | 120.0° | 119.9° |
CBA | CAV | CAU | O6 | 117.3° | 64.9° |
CBA | CAV | CAW | HAW1 | 42.6° | 60.0° |
CBA | CAV | CAW | HAW2 | 165.0° | 180.0° |
CAV | CBA | CAZ | HAZ1 | 76.9° | 60.0° |
CAV | CBA | CAZ | HAZ2 | 164.5° | 179.9° |
CAV | CBA | HBA1 | HBA2 | 120.2° | 120.0° |
CBA | CAV | CAU | HAU1 | 1.4° | 55.1° |
CBA | CAV | CAU | HAU2 | 124.2° | 175.0° |
CAV | CAU | O6 | HAU1 | 118.6° | 120.0° |
CAV | CAU | O6 | HAU2 | 118.6° | 120.0° |
CAV | CAU | O6 | C6 | 152.1° | 180.0° |
CAU | CAV | CAW | HAW1 | 82.9° | 60.1° |
CAU | CAV | CAW | HAW2 | 39.5° | 59.9° |
CAU | CAV | CBA | HBA1 | 57.9° | 59.9° |
CAU | CAV | CBA | HBA2 | 62.2° | 60.1° |
CAV | CAU | HAU1 | HAU2 | 123.9° | 119.9° |
CAU | O6 | C6 | N1 | 33.8° | 0.0° |
CAU | O6 | C6 | C5 | 143.9° | 179.7° |
O6 | CAU | CAV | HAV | 2.7° | 55.0° |
O6 | CAU | HAU1 | HAU2 | 124.0° | 120.0° |
O6 | C6 | N1 | C5 | 177.7° | 179.7° |
O6 | C6 | N1 | C2 | 178.7° | 180.0° |
O6 | C6 | C5 | C4 | 179.6° | 179.8° |
O6 | C6 | C5 | N7 | 0.5° | 0.1° |
C6 | O6 | CAU | HAU1 | 89.3° | 60.0° |
C6 | O6 | CAU | HAU2 | 33.5° | 60.0° |
C6 | N1 | C2 | N2 | 179.1° | 180.0° |
C6 | N1 | C2 | N3 | 1.8° | 0.0° |
N1 | C6 | C5 | C4 | 2.7° | 0.5° |
N1 | C6 | C5 | N7 | 178.2° | 179.8° |
C5 | C6 | N1 | C2 | 1.1° | 0.3° |
C6 | C5 | C4 | N3 | 1.5° | 0.5° |
C6 | C5 | C4 | N9 | 179.8° | 179.7° |
C6 | C5 | C4 | N7 | 179.3° | 179.8° |
C6 | C5 | N7 | C8 | 179.7° | 179.4° |
C6 | C5 | N7 | H7 | 0.3° | 0.1° |
N1 | C2 | N2 | N3 | 177.2° | 179.9° |
N1 | C2 | N3 | C4 | 2.9° | 0.0° |
N1 | C2 | N2 | H21N | 0.0° | 0.1° |
N1 | C2 | N2 | H22N | 120.0° | 180.0° |
N2 | C2 | N3 | C4 | 179.9° | 180.0° |
C2 | N2 | H21N | H22N | 120.0° | 179.9° |
C2 | N3 | C4 | N9 | 177.1° | 180.0° |
C2 | N3 | C4 | C5 | 1.2° | 0.2° |
N3 | C2 | N2 | H21N | 177.2° | 180.0° |
N3 | C2 | N2 | H22N | 62.8° | 0.1° |
N3 | C4 | N9 | C5 | 178.5° | 179.8° |
N3 | C4 | N9 | C8 | 178.6° | 180.0° |
N3 | C4 | C5 | N7 | 179.1° | 179.7° |
N9 | C4 | C5 | N7 | 0.4° | 0.1° |
C4 | N9 | C8 | N7 | 0.2° | 0.5° |
C4 | N9 | C8 | CAJ | 174.5° | 179.9° |
C5 | C4 | N9 | C8 | 0.1° | 0.2° |
C4 | C5 | N7 | C8 | 0.5° | 0.4° |
C4 | C5 | N7 | H7 | 179.5° | 179.9° |
N9 | C8 | N7 | C5 | 0.5° | 0.5° |
N9 | C8 | N7 | CAJ | 174.1° | 179.6° |
N9 | C8 | CAJ | CAK | 46.0° | 172.8° |
N9 | C8 | CAJ | CAO | 139.3° | 7.5° |
N9 | C8 | N7 | H7 | 179.5° | 180.0° |
C5 | N7 | C8 | H7 | 180.0° | 179.5° |
C5 | N7 | C8 | CAJ | 174.5° | 179.9° |
N7 | C8 | CAJ | CAK | 127.3° | 6.8° |
N7 | C8 | CAJ | CAO | 47.3° | 173.0° |
C8 | CAJ | CAK | CAO | 174.9° | 179.8° |
C8 | CAJ | CAK | CAL | 177.5° | 180.0° |
C8 | CAJ | CAO | CAN | 178.1° | 179.7° |
C8 | CAJ | CAO | CAP | 4.7° | 0.0° |
CAJ | C8 | N7 | H7 | 5.5° | 0.4° |
C8 | CAJ | CAK | HAK | 2.5° | 0.1° |
CAJ | CAK | CAL | HAK | 180.0° | 179.9° |
CAJ | CAK | CAL | CAM | 1.3° | 0.0° |
CAK | CAJ | CAO | CAN | 3.5° | 0.5° |
CAK | CAJ | CAO | CAP | 179.3° | 179.7° |
CAJ | CAK | CAL | HAL | 178.6° | 180.0° |
CAO | CAJ | CAK | CAL | 2.6° | 0.3° |
CAJ | CAO | CAN | CAM | 3.6° | 0.5° |
CAJ | CAO | CAN | CAQ | 177.7° | 179.7° |
CAJ | CAO | CAN | CAP | 176.9° | 179.7° |
CAO | CAJ | CAK | HAK | 177.4° | 179.8° |
CAJ | CAO | CAP | HAP1 | 91.4° | 94.2° |
CAJ | CAO | CAP | HAP2 | 148.6° | 145.8° |
CAJ | CAO | CAP | HAP3 | 28.7° | 25.8° |
CAK | CAL | CAM | HAL | 180.0° | 180.0° |
CAK | CAL | CAM | CAN | 1.1° | 0.0° |
CAK | CAL | CAM | HAM | 178.9° | 180.0° |
CAL | CAM | CAN | HAM | 180.0° | 180.0° |
CAL | CAM | CAN | CAQ | 178.9° | 180.0° |
CAL | CAM | CAN | CAO | 2.3° | 0.3° |
CAM | CAL | CAK | HAK | 178.6° | 179.9° |
CAM | CAN | CAQ | CAO | 178.8° | 179.8° |
CAM | CAN | CAQ | OAS | 135.5° | 173.8° |
CAM | CAN | CAQ | OAR | 46.0° | 6.2° |
CAM | CAN | CAO | CAP | 179.5° | 179.7° |
CAN | CAM | CAL | HAL | 178.9° | 180.0° |
CAN | CAQ | OAS | OAR | 178.4° | 180.0° |
CAQ | CAN | CAO | CAP | 0.8° | 0.0° |
CAQ | CAN | CAM | HAM | 1.1° | 0.0° |
CAN | CAQ | OAR | HAR | 178.4° | 180.0° |
CAO | CAN | CAQ | OAS | 45.7° | 6.5° |
CAO | CAN | CAQ | OAR | 132.8° | 173.5° |
CAO | CAN | CAM | HAM | 177.7° | 179.7° |
CAN | CAO | CAP | HAP1 | 91.7° | 85.5° |
CAN | CAO | CAP | HAP2 | 28.3° | 34.5° |
CAN | CAO | CAP | HAP3 | 148.3° | 154.4° |
OAS | CAQ | OAR | HAR | 0.0° | 0.0° |
CAO | CAP | HAP1 | HAP2 | 120.0° | 120.0° |
CAO | CAP | HAP1 | HAP3 | 120.0° | 120.0° |
CAO | CAP | HAP2 | HAP3 | 120.0° | 120.0° |
HAW1 | CAW | CAX | HAX1 | 160.7° | 180.0° |
HAW1 | CAW | CAX | HAX2 | 77.9° | 60.0° |
HAW1 | CAW | CAV | HAV | 158.7° | 180.0° |
HAW2 | CAW | CAX | HAX1 | 77.0° | 60.0° |
HAW2 | CAW | CAX | HAX2 | 44.5° | 59.9° |
HAW2 | CAW | CAV | HAV | 78.9° | 60.0° |
HAX1 | CAX | CAY | HAY1 | 63.9° | 60.1° |
HAX1 | CAX | CAY | HAY2 | 176.1° | 180.0° |
HAX2 | CAX | CAY | HAY1 | 57.5° | 60.0° |
HAX2 | CAX | CAY | HAY2 | 62.4° | 59.9° |
HAV | CAV | CBA | HBA1 | 62.3° | 60.0° |
HAV | CAV | CBA | HBA2 | 177.6° | 180.0° |
HAV | CAV | CAU | HAU1 | 121.4° | 175.0° |
HAV | CAV | CAU | HAU2 | 115.9° | 65.0° |
HAY1 | CAY | CAZ | HAZ1 | 46.0° | 60.0° |
HAY1 | CAY | CAZ | HAZ2 | 72.5° | 60.0° |
HAY2 | CAY | CAZ | HAZ1 | 166.0° | 180.0° |
HAY2 | CAY | CAZ | HAZ2 | 47.4° | 60.0° |
HAZ1 | CAZ | CBA | HBA1 | 43.0° | 60.0° |
HAZ1 | CAZ | CBA | HBA2 | 163.1° | 180.0° |
HAZ2 | CAZ | CBA | HBA1 | 75.5° | 60.0° |
HAZ2 | CAZ | CBA | HBA2 | 44.5° | 60.0° |
HAK | CAK | CAL | HAL | 1.4° | 0.1° |
HAL | CAL | CAM | HAM | 1.2° | 0.0° |
HAP1 | CAP | HAP2 | HAP3 | 120.0° | 119.9° |