2R2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAN | CAO | sing | 1.53Å | 1.53Å | |
CAN | NAM | sing | 1.47Å | 1.46Å | |
OAS | CAR | sing | 1.43Å | 1.43Å | |
OAS | CAT | sing | 1.43Å | 1.43Å | |
CAQ | CAR | sing | 1.53Å | 1.52Å | |
CAQ | NAP | sing | 1.47Å | 1.48Å | |
CAO | NAP | sing | 1.47Å | 1.49Å | |
NAM | CAV | sing | 1.47Å | 1.46Å | |
NAM | CAL | sing | 1.35Å | 1.34Å | |
OAW | CAL | doub | 1.22Å | 1.22Å | |
CAV | CAU | sing | 1.53Å | 1.53Å | |
NAP | CAU | sing | 1.47Å | 1.49Å | |
CAL | CAK | sing | 1.48Å | 1.49Å | |
SAX | CAK | sing | 1.76Å | 1.74Å | Aromatic |
SAX | CAY | sing | 1.76Å | 1.67Å | Aromatic |
CAK | NAJ | doub | 1.29Å | 1.36Å | Aromatic |
OBC | NBA | sing | 1.22Å | 1.23Å | |
NBA | OBB | doub | 1.22Å | 1.23Å | |
NBA | CAZ | sing | 1.48Å | 1.41Å | |
NAJ | CAI | sing | 1.33Å | 1.37Å | Aromatic |
CAY | CAZ | doub | 1.39Å | 1.49Å | Aromatic |
CAY | CAI | sing | 1.40Å | 1.49Å | Aromatic |
CAZ | CAB | sing | 1.38Å | 1.50Å | Aromatic |
CAI | CAH | doub | 1.42Å | 1.39Å | Aromatic |
CAB | CAC | doub | 1.39Å | 1.50Å | Aromatic |
CAB | CAA | sing | 1.51Å | 1.51Å | |
CAH | CAC | sing | 1.36Å | 1.40Å | Aromatic |
CAC | CAD | sing | 1.51Å | 1.51Å | |
CAD | FAG | sing | 1.40Å | 1.32Å | |
CAD | FAF | sing | 1.40Å | 1.32Å | |
CAD | FAE | sing | 1.40Å | 1.32Å | |
CAH | H1 | sing | 1.08Å | 1.08Å | |
CAA | H2 | sing | 1.09Å | 1.10Å | |
CAA | H3 | sing | 1.09Å | 1.10Å | |
CAA | H4 | sing | 1.09Å | 1.10Å | |
CAV | H5 | sing | 1.09Å | 1.10Å | |
CAV | H6 | sing | 1.09Å | 1.10Å | |
CAU | H7 | sing | 1.09Å | 1.10Å | |
CAU | H8 | sing | 1.09Å | 1.10Å | |
CAO | H10 | sing | 1.09Å | 1.10Å | |
CAO | H11 | sing | 1.09Å | 1.10Å | |
CAN | H12 | sing | 1.09Å | 1.10Å | |
CAN | H13 | sing | 1.09Å | 1.10Å | |
CAQ | H14 | sing | 1.09Å | 1.10Å | |
CAQ | H15 | sing | 1.09Å | 1.10Å | |
CAR | H16 | sing | 1.09Å | 1.10Å | |
CAR | H17 | sing | 1.09Å | 1.10Å | |
CAT | H18 | sing | 1.09Å | 1.10Å | |
CAT | H19 | sing | 1.09Å | 1.10Å | |
CAT | H20 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAO | CAN | NAM | 105.3° | 108.7° |
CAN | CAO | NAP | 114.0° | 109.4° |
CAN | CAO | H10 | 108.3° | 109.5° |
CAN | CAO | H11 | 108.3° | 109.4° |
CAO | CAN | H12 | 110.5° | 109.6° |
CAO | CAN | H13 | 110.5° | 109.6° |
CAN | NAM | CAV | 113.7° | 118.2° |
CAN | NAM | CAL | 122.7° | 120.9° |
NAM | CAN | H12 | 110.5° | 109.7° |
NAM | CAN | H13 | 110.5° | 109.3° |
CAR | OAS | CAT | 111.8° | 114.0° |
OAS | CAR | CAQ | 109.8° | 109.5° |
OAS | CAR | H16 | 109.4° | 109.5° |
OAS | CAR | H17 | 109.4° | 109.4° |
OAS | CAT | H18 | 109.5° | 109.4° |
OAS | CAT | H19 | 109.5° | 109.5° |
OAS | CAT | H20 | 109.5° | 109.4° |
CAR | CAQ | NAP | 108.8° | 109.5° |
CAR | CAQ | H14 | 109.6° | 109.4° |
CAR | CAQ | H15 | 109.6° | 109.5° |
CAQ | CAR | H16 | 109.4° | 109.5° |
CAQ | CAR | H17 | 109.4° | 109.4° |
CAQ | NAP | CAO | 110.9° | 111.0° |
CAQ | NAP | CAU | 111.3° | 111.0° |
NAP | CAQ | H14 | 109.7° | 109.4° |
NAP | CAQ | H15 | 109.6° | 109.5° |
CAO | NAP | CAU | 114.6° | 111.3° |
NAP | CAO | H10 | 108.3° | 109.5° |
NAP | CAO | H11 | 108.3° | 109.5° |
CAV | NAM | CAL | 123.6° | 120.9° |
NAM | CAV | CAU | 104.6° | 108.5° |
NAM | CAV | H5 | 110.7° | 109.7° |
NAM | CAV | H6 | 110.7° | 109.6° |
NAM | CAL | OAW | 122.0° | 120.0° |
NAM | CAL | CAK | 120.2° | 120.0° |
OAW | CAL | CAK | 117.8° | 120.0° |
CAV | CAU | NAP | 113.7° | 109.4° |
CAU | CAV | H5 | 110.7° | 109.6° |
CAU | CAV | H6 | 110.7° | 109.6° |
CAV | CAU | H7 | 108.4° | 109.5° |
CAV | CAU | H8 | 108.4° | 109.5° |
NAP | CAU | H7 | 108.4° | 109.5° |
NAP | CAU | H8 | 108.4° | 109.5° |
CAL | CAK | SAX | 115.7° | 124.9° |
CAL | CAK | NAJ | 132.0° | 124.8° |
CAK | SAX | CAY | 91.6° | 90.3° |
SAX | CAK | NAJ | 112.3° | 110.3° |
SAX | CAY | CAZ | 127.0° | 131.5° |
SAX | CAY | CAI | 111.6° | 108.3° |
CAK | NAJ | CAI | 114.6° | 118.2° |
OBC | NBA | OBB | 118.6° | 120.0° |
OBC | NBA | CAZ | 120.6° | 120.0° |
OBB | NBA | CAZ | 120.8° | 120.0° |
NBA | CAZ | CAY | 121.2° | 120.0° |
NBA | CAZ | CAB | 122.5° | 120.0° |
NAJ | CAI | CAY | 109.8° | 112.9° |
NAJ | CAI | CAH | 130.8° | 128.8° |
CAZ | CAY | CAI | 121.3° | 120.3° |
CAY | CAZ | CAB | 116.3° | 120.1° |
CAY | CAI | CAH | 119.4° | 118.3° |
CAZ | CAB | CAC | 119.0° | 120.1° |
CAZ | CAB | CAA | 120.4° | 120.0° |
CAI | CAH | CAC | 123.3° | 120.5° |
CAI | CAH | H1 | 118.3° | 119.8° |
CAC | CAB | CAA | 120.6° | 119.9° |
CAB | CAC | CAH | 120.8° | 120.9° |
CAB | CAC | CAD | 121.9° | 119.6° |
CAB | CAA | H2 | 109.5° | 109.5° |
CAB | CAA | H3 | 109.5° | 109.4° |
CAB | CAA | H4 | 109.5° | 109.5° |
CAH | CAC | CAD | 117.3° | 119.6° |
CAC | CAH | H1 | 118.4° | 119.7° |
CAC | CAD | FAG | 110.5° | 109.5° |
CAC | CAD | FAF | 110.0° | 109.5° |
CAC | CAD | FAE | 109.5° | 109.5° |
FAG | CAD | FAF | 108.2° | 109.5° |
FAG | CAD | FAE | 110.1° | 109.5° |
FAF | CAD | FAE | 108.6° | 109.4° |
H2 | CAA | H3 | 109.4° | 109.5° |
H2 | CAA | H4 | 109.5° | 109.5° |
H3 | CAA | H4 | 109.5° | 109.5° |
H5 | CAV | H6 | 109.5° | 109.8° |
H7 | CAU | H8 | 109.5° | 109.5° |
H10 | CAO | H11 | 109.5° | 109.5° |
H12 | CAN | H13 | 109.5° | 109.8° |
H14 | CAQ | H15 | 109.4° | 109.5° |
H16 | CAR | H17 | 109.5° | 109.5° |
H18 | CAT | H19 | 109.5° | 109.5° |
H18 | CAT | H20 | 109.4° | 109.4° |
H19 | CAT | H20 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAO | CAN | NAM | H12 | 119.4° | 119.9° |
CAO | CAN | NAM | H13 | 119.4° | 119.6° |
CAN | CAO | NAP | CAQ | 84.7° | 172.9° |
CAN | CAO | NAP | H10 | 120.6° | 120.1° |
CAN | CAO | NAP | H11 | 120.7° | 119.8° |
CAO | CAN | NAM | CAV | 67.9° | 50.9° |
CAO | CAN | NAM | CAL | 111.9° | 128.9° |
CAN | CAO | NAP | CAU | 42.4° | 62.9° |
CAN | CAO | H10 | H11 | 117.9° | 119.9° |
CAO | CAN | H12 | H13 | 121.9° | 120.5° |
NAM | CAN | CAO | NAP | 51.1° | 53.6° |
CAN | NAM | CAV | CAL | 179.7° | 179.8° |
CAN | NAM | CAL | OAW | 19.1° | 6.6° |
CAN | NAM | CAV | CAU | 68.8° | 51.0° |
CAN | NAM | CAL | CAK | 159.7° | 173.3° |
CAN | NAM | CAV | H5 | 172.0° | 68.8° |
CAN | NAM | CAV | H6 | 50.4° | 170.6° |
NAM | CAN | CAO | H10 | 171.7° | 173.6° |
NAM | CAN | CAO | H11 | 69.6° | 66.3° |
NAM | CAN | H12 | H13 | 121.9° | 120.2° |
OAS | CAR | CAQ | H16 | 120.1° | 120.1° |
OAS | CAR | CAQ | H17 | 120.0° | 119.9° |
OAS | CAR | CAQ | NAP | 115.2° | 64.9° |
OAS | CAR | CAQ | H14 | 4.8° | 55.0° |
OAS | CAR | CAQ | H15 | 124.9° | 175.0° |
OAS | CAR | H16 | H17 | 119.8° | 120.0° |
CAR | OAS | CAT | H18 | 180.0° | 180.0° |
CAR | OAS | CAT | H19 | 60.0° | 59.9° |
CAR | OAS | CAT | H20 | 60.0° | 60.1° |
CAT | OAS | CAR | CAQ | 150.4° | 180.0° |
CAT | OAS | CAR | H16 | 89.5° | 59.9° |
CAT | OAS | CAR | H17 | 30.4° | 60.1° |
OAS | CAT | H18 | H19 | 120.0° | 120.1° |
OAS | CAT | H18 | H20 | 120.0° | 119.9° |
OAS | CAT | H19 | H20 | 120.0° | 120.0° |
CAR | CAQ | NAP | H14 | 119.9° | 120.0° |
CAR | CAQ | NAP | H15 | 119.9° | 120.0° |
CAR | CAQ | NAP | CAO | 121.0° | 65.7° |
CAR | CAQ | NAP | CAU | 110.2° | 170.0° |
CAR | CAQ | H14 | H15 | 120.3° | 120.0° |
CAQ | CAR | H16 | H17 | 119.8° | 120.0° |
CAQ | NAP | CAO | CAU | 127.0° | 124.2° |
CAQ | NAP | CAU | CAV | 83.2° | 172.8° |
CAQ | NAP | CAU | H7 | 156.2° | 52.8° |
CAQ | NAP | CAU | H8 | 37.4° | 67.2° |
CAQ | NAP | CAO | H10 | 36.0° | 52.8° |
CAQ | NAP | CAO | H11 | 154.7° | 67.3° |
NAP | CAQ | H14 | H15 | 120.3° | 120.0° |
NAP | CAQ | CAR | H16 | 124.8° | 175.0° |
NAP | CAQ | CAR | H17 | 4.9° | 55.0° |
CAO | NAP | CAU | CAV | 43.6° | 63.1° |
CAO | NAP | CAU | H7 | 77.0° | 176.9° |
CAO | NAP | CAU | H8 | 164.2° | 56.9° |
NAP | CAO | H10 | H11 | 117.9° | 120.0° |
NAP | CAO | CAN | H12 | 170.4° | 173.5° |
NAP | CAO | CAN | H13 | 68.3° | 65.9° |
CAO | NAP | CAQ | H14 | 1.1° | 174.3° |
CAO | NAP | CAQ | H15 | 119.1° | 54.3° |
CAV | NAM | CAL | OAW | 161.2° | 173.2° |
NAM | CAV | CAU | H5 | 119.2° | 119.8° |
NAM | CAV | CAU | H6 | 119.2° | 119.7° |
NAM | CAV | CAU | NAP | 53.2° | 53.9° |
CAV | NAM | CAL | CAK | 20.0° | 6.9° |
NAM | CAV | H5 | H6 | 122.3° | 120.5° |
NAM | CAV | CAU | H7 | 67.4° | 173.8° |
NAM | CAV | CAU | H8 | 173.9° | 66.1° |
CAV | NAM | CAN | H12 | 172.8° | 170.8° |
CAV | NAM | CAN | H13 | 51.5° | 68.7° |
NAM | CAL | OAW | CAK | 178.8° | 180.0° |
CAL | NAM | CAV | CAU | 110.9° | 128.8° |
NAM | CAL | CAK | SAX | 112.0° | 171.8° |
NAM | CAL | CAK | NAJ | 68.4° | 7.8° |
CAL | NAM | CAV | H5 | 8.3° | 111.4° |
CAL | NAM | CAV | H6 | 129.9° | 9.1° |
CAL | NAM | CAN | H12 | 7.5° | 9.0° |
CAL | NAM | CAN | H13 | 128.8° | 111.5° |
OAW | CAL | CAK | SAX | 69.2° | 8.2° |
OAW | CAL | CAK | NAJ | 110.4° | 172.1° |
CAV | CAU | NAP | H7 | 120.6° | 120.0° |
CAV | CAU | NAP | H8 | 120.6° | 120.0° |
CAU | CAV | H5 | H6 | 122.3° | 120.5° |
CAV | CAU | H7 | H8 | 118.1° | 120.1° |
NAP | CAU | CAV | H5 | 172.5° | 65.9° |
NAP | CAU | CAV | H6 | 66.0° | 173.5° |
NAP | CAU | H7 | H8 | 118.1° | 120.1° |
CAU | NAP | CAO | H10 | 163.0° | 177.0° |
CAU | NAP | CAO | H11 | 78.3° | 56.9° |
CAU | NAP | CAQ | H14 | 129.9° | 50.0° |
CAU | NAP | CAQ | H15 | 9.7° | 70.0° |
CAL | CAK | SAX | NAJ | 179.7° | 179.7° |
CAL | CAK | SAX | CAY | 179.8° | 180.0° |
CAL | CAK | NAJ | CAI | 179.8° | 179.9° |
SAX | CAK | NAJ | CAI | 0.2° | 0.2° |
CAK | SAX | CAY | CAZ | 179.8° | 180.0° |
CAK | SAX | CAY | CAI | 0.1° | 0.3° |
CAY | SAX | CAK | NAJ | 0.2° | 0.3° |
SAX | CAY | CAZ | NBA | 0.4° | 0.0° |
SAX | CAY | CAI | NAJ | 0.0° | 0.2° |
SAX | CAY | CAZ | CAI | 179.7° | 179.7° |
SAX | CAY | CAZ | CAB | 180.0° | 180.0° |
SAX | CAY | CAI | CAH | 179.9° | 180.0° |
CAK | NAJ | CAI | CAY | 0.1° | 0.0° |
CAK | NAJ | CAI | CAH | 179.9° | 179.7° |
OBC | NBA | OBB | CAZ | 179.7° | 179.9° |
OBC | NBA | CAZ | CAY | 26.9° | 90.1° |
OBC | NBA | CAZ | CAB | 153.5° | 90.0° |
OBB | NBA | CAZ | CAY | 152.8° | 90.0° |
OBB | NBA | CAZ | CAB | 26.8° | 90.0° |
NBA | CAZ | CAY | CAB | 179.6° | 180.0° |
NBA | CAZ | CAY | CAI | 179.9° | 179.7° |
NBA | CAZ | CAB | CAC | 179.8° | 180.0° |
NBA | CAZ | CAB | CAA | 0.3° | 0.0° |
NAJ | CAI | CAY | CAZ | 179.8° | 180.0° |
NAJ | CAI | CAY | CAH | 179.9° | 179.7° |
NAJ | CAI | CAH | CAC | 179.9° | 179.6° |
NAJ | CAI | CAH | H1 | 0.1° | 0.3° |
CAZ | CAY | CAI | CAH | 0.2° | 0.3° |
CAY | CAZ | CAB | CAC | 0.2° | 0.0° |
CAY | CAZ | CAB | CAA | 179.9° | 180.0° |
CAI | CAY | CAZ | CAB | 0.3° | 0.3° |
CAY | CAI | CAH | CAC | 0.0° | 0.0° |
CAY | CAI | CAH | H1 | 180.0° | 180.0° |
CAZ | CAB | CAC | CAA | 179.9° | 180.0° |
CAZ | CAB | CAC | CAH | 0.1° | 0.3° |
CAZ | CAB | CAC | CAD | 179.8° | 180.0° |
CAZ | CAB | CAA | H2 | 90.1° | 90.0° |
CAZ | CAB | CAA | H3 | 149.9° | 30.0° |
CAZ | CAB | CAA | H4 | 29.9° | 150.0° |
CAI | CAH | CAC | CAB | 0.0° | 0.3° |
CAI | CAH | CAC | H1 | 180.0° | 179.9° |
CAI | CAH | CAC | CAD | 179.9° | 180.0° |
CAB | CAC | CAH | CAD | 179.9° | 179.7° |
CAB | CAC | CAD | FAG | 53.3° | 179.7° |
CAB | CAC | CAD | FAF | 172.7° | 60.3° |
CAB | CAC | CAD | FAE | 68.1° | 59.7° |
CAB | CAC | CAH | H1 | 180.0° | 179.7° |
CAC | CAB | CAA | H2 | 90.1° | 90.0° |
CAC | CAB | CAA | H3 | 29.9° | 150.0° |
CAC | CAB | CAA | H4 | 149.9° | 30.0° |
CAA | CAB | CAC | CAH | 179.9° | 179.7° |
CAA | CAB | CAC | CAD | 0.1° | 0.0° |
CAB | CAA | H2 | H3 | 120.0° | 120.0° |
CAB | CAA | H2 | H4 | 120.0° | 120.0° |
CAB | CAA | H3 | H4 | 120.0° | 120.0° |
CAH | CAC | CAD | FAG | 126.8° | 0.0° |
CAH | CAC | CAD | FAF | 7.5° | 120.1° |
CAH | CAC | CAD | FAE | 111.7° | 120.0° |
CAC | CAD | FAG | FAF | 120.4° | 120.0° |
CAC | CAD | FAG | FAE | 121.1° | 120.0° |
CAC | CAD | FAF | FAE | 119.8° | 120.0° |
CAD | CAC | CAH | H1 | 0.1° | 0.1° |
FAG | CAD | FAF | FAE | 119.5° | 120.0° |
H2 | CAA | H3 | H4 | 120.0° | 120.0° |
H5 | CAV | CAU | H7 | 51.8° | 54.1° |
H5 | CAV | CAU | H8 | 66.9° | 174.1° |
H6 | CAV | CAU | H7 | 173.4° | 66.5° |
H6 | CAV | CAU | H8 | 54.7° | 53.5° |
H10 | CAO | CAN | H12 | 68.9° | 66.4° |
H10 | CAO | CAN | H13 | 52.4° | 54.2° |
H11 | CAO | CAN | H12 | 49.8° | 53.6° |
H11 | CAO | CAN | H13 | 171.0° | 174.2° |
H14 | CAQ | CAR | H16 | 115.3° | 65.0° |
H14 | CAQ | CAR | H17 | 124.8° | 174.9° |
H15 | CAQ | CAR | H16 | 4.9° | 55.0° |
H15 | CAQ | CAR | H17 | 115.0° | 65.1° |
H18 | CAT | H19 | H20 | 120.0° | 120.0° |