2XS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAZ | CBA | doub | 1.32Å | 1.36Å | |
CAZ | CAY | sing | 1.56Å | 1.53Å | |
CBA | CBB | sing | 1.53Å | 1.53Å | |
CAY | CAU | sing | 1.58Å | 1.55Å | |
CAY | CBC | sing | 1.57Å | 1.56Å | |
CAU | CAV | sing | 1.56Å | 1.56Å | |
CAU | CAX | sing | 1.51Å | 1.52Å | |
CBC | CBB | sing | 1.57Å | 1.56Å | |
CBB | CAV | sing | 1.56Å | 1.55Å | |
OBD | CAX | doub | 1.21Å | 1.23Å | |
CAV | CAW | sing | 1.51Å | 1.53Å | |
CAX | NAT | sing | 1.34Å | 1.42Å | |
NAT | CAW | sing | 1.34Å | 1.42Å | |
NAT | CAP | sing | 1.40Å | 1.41Å | |
CAW | OBE | doub | 1.21Å | 1.23Å | |
CAP | CAQ | doub | 1.39Å | 1.41Å | Aromatic |
CAP | CAO | sing | 1.39Å | 1.41Å | Aromatic |
CAQ | CAR | sing | 1.38Å | 1.39Å | Aromatic |
CAO | CAS | doub | 1.38Å | 1.39Å | Aromatic |
CAR | CAN | doub | 1.40Å | 1.40Å | Aromatic |
CAS | CAN | sing | 1.40Å | 1.40Å | Aromatic |
CAH | NAG | doub | 1.31Å | 1.32Å | Aromatic |
CAH | CAI | sing | 1.39Å | 1.43Å | Aromatic |
CAN | CAL | sing | 1.48Å | 1.49Å | |
NAG | CAF | sing | 1.34Å | 1.39Å | Aromatic |
CAI | CAJ | doub | 1.37Å | 1.37Å | Aromatic |
NAK | CAL | sing | 1.35Å | 1.39Å | |
NAK | CAE | sing | 1.40Å | 1.40Å | |
CAL | OAM | doub | 1.22Å | 1.25Å | |
CAF | CAE | doub | 1.41Å | 1.46Å | Aromatic |
CAF | CAA | sing | 1.42Å | 1.43Å | Aromatic |
CAJ | CAA | sing | 1.41Å | 1.43Å | Aromatic |
CAE | CAD | sing | 1.38Å | 1.40Å | Aromatic |
CAA | CAB | doub | 1.40Å | 1.42Å | Aromatic |
CAD | CAC | doub | 1.39Å | 1.41Å | Aromatic |
CAB | CAC | sing | 1.36Å | 1.37Å | Aromatic |
CAH | H1 | sing | 1.08Å | 1.08Å | |
CAI | H2 | sing | 1.08Å | 1.08Å | |
CAJ | H3 | sing | 1.08Å | 1.08Å | |
CAB | H4 | sing | 1.08Å | 1.08Å | |
CAC | H5 | sing | 1.08Å | 1.08Å | |
CAD | H6 | sing | 1.08Å | 1.08Å | |
NAK | H7 | sing | 0.97Å | 1.00Å | |
CAS | H8 | sing | 1.08Å | 1.08Å | |
CAO | H9 | sing | 1.08Å | 1.08Å | |
CAR | H10 | sing | 1.08Å | 1.08Å | |
CAQ | H11 | sing | 1.08Å | 1.08Å | |
CAV | H12 | sing | 1.09Å | 1.10Å | |
CBB | H13 | sing | 1.09Å | 1.10Å | |
CBC | H14 | sing | 1.09Å | 1.10Å | |
CBC | H15 | sing | 1.09Å | 1.10Å | |
CBA | H16 | sing | 1.08Å | 1.08Å | |
CAZ | H18 | sing | 1.08Å | 1.08Å | |
CAY | H20 | sing | 1.09Å | 1.10Å | |
CAU | H21 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CBA | CAZ | CAY | 107.6° | 108.1° |
CAZ | CBA | CBB | 107.8° | 108.4° |
CAZ | CBA | H16 | 126.1° | 125.8° |
CBA | CAZ | H18 | 126.2° | 125.8° |
CAZ | CAY | CAU | 105.0° | 103.3° |
CAZ | CAY | CBC | 98.9° | 99.8° |
CAY | CAZ | H18 | 126.2° | 126.2° |
CAZ | CAY | H20 | 116.8° | 116.3° |
CBA | CBB | CBC | 99.7° | 100.6° |
CBA | CBB | CAV | 104.5° | 104.2° |
CBA | CBB | H13 | 116.8° | 116.3° |
CBB | CBA | H16 | 126.1° | 125.8° |
CAU | CAY | CBC | 101.0° | 100.8° |
CAY | CAU | CAV | 104.1° | 102.6° |
CAY | CAU | CAX | 111.9° | 108.6° |
CAU | CAY | H20 | 116.4° | 116.2° |
CAY | CAU | H21 | 111.8° | 113.3° |
CAY | CBC | CBB | 94.0° | 93.3° |
CAY | CBC | H14 | 113.2° | 112.6° |
CAY | CBC | H15 | 113.2° | 112.6° |
CBC | CAY | H20 | 116.1° | 117.8° |
CAV | CAU | CAX | 104.7° | 103.3° |
CAU | CAV | CBB | 102.9° | 104.3° |
CAU | CAV | CAW | 104.7° | 103.3° |
CAU | CAV | H12 | 111.4° | 113.6° |
CAV | CAU | H21 | 111.6° | 114.3° |
CAU | CAX | OBD | 125.5° | 125.3° |
CAU | CAX | NAT | 110.0° | 109.5° |
CAX | CAU | H21 | 112.2° | 113.8° |
CBC | CBB | CAV | 101.0° | 100.5° |
CBC | CBB | H13 | 116.0° | 116.6° |
CBB | CBC | H14 | 113.2° | 112.5° |
CBB | CBC | H15 | 113.2° | 112.5° |
CBB | CAV | CAW | 113.8° | 108.3° |
CBB | CAV | H12 | 111.6° | 113.2° |
CAV | CBB | H13 | 116.3° | 116.2° |
OBD | CAX | NAT | 124.5° | 125.3° |
CAV | CAW | NAT | 109.6° | 109.4° |
CAV | CAW | OBE | 126.5° | 125.3° |
CAW | CAV | H12 | 111.9° | 113.3° |
CAX | NAT | CAW | 110.9° | 114.6° |
CAX | NAT | CAP | 124.8° | 122.7° |
CAW | NAT | CAP | 124.2° | 122.7° |
NAT | CAW | OBE | 123.8° | 125.3° |
NAT | CAP | CAQ | 121.0° | 119.9° |
NAT | CAP | CAO | 120.0° | 119.9° |
CAQ | CAP | CAO | 119.0° | 120.2° |
CAP | CAQ | CAR | 120.5° | 120.1° |
CAP | CAQ | H11 | 119.7° | 120.0° |
CAP | CAO | CAS | 119.7° | 120.0° |
CAP | CAO | H9 | 120.1° | 120.0° |
CAQ | CAR | CAN | 120.0° | 119.9° |
CAQ | CAR | H10 | 120.0° | 120.0° |
CAR | CAQ | H11 | 119.8° | 119.9° |
CAO | CAS | CAN | 120.8° | 120.0° |
CAO | CAS | H8 | 119.5° | 120.0° |
CAS | CAO | H9 | 120.1° | 120.0° |
CAR | CAN | CAS | 119.8° | 119.8° |
CAR | CAN | CAL | 123.6° | 120.1° |
CAN | CAR | H10 | 120.0° | 120.1° |
CAS | CAN | CAL | 116.6° | 120.1° |
CAN | CAS | H8 | 119.6° | 120.0° |
NAG | CAH | CAI | 123.6° | 121.7° |
CAH | NAG | CAF | 118.8° | 121.3° |
NAG | CAH | H1 | 118.2° | 119.1° |
CAH | CAI | CAJ | 118.4° | 120.0° |
CAI | CAH | H1 | 118.2° | 119.2° |
CAH | CAI | H2 | 120.8° | 120.0° |
CAN | CAL | NAK | 114.9° | 120.0° |
CAN | CAL | OAM | 120.9° | 120.0° |
NAG | CAF | CAE | 120.0° | 121.1° |
NAG | CAF | CAA | 121.4° | 119.9° |
CAI | CAJ | CAA | 120.0° | 118.2° |
CAJ | CAI | H2 | 120.8° | 120.0° |
CAI | CAJ | H3 | 120.0° | 121.0° |
CAL | NAK | CAE | 128.8° | 120.0° |
NAK | CAL | OAM | 124.1° | 120.0° |
CAL | NAK | H7 | 115.6° | 120.0° |
NAK | CAE | CAF | 117.0° | 120.3° |
NAK | CAE | CAD | 124.3° | 120.2° |
CAE | NAK | H7 | 115.6° | 120.0° |
CAE | CAF | CAA | 118.5° | 119.0° |
CAF | CAE | CAD | 118.6° | 119.5° |
CAF | CAA | CAJ | 117.8° | 118.9° |
CAF | CAA | CAB | 120.6° | 119.8° |
CAJ | CAA | CAB | 121.6° | 121.3° |
CAA | CAJ | H3 | 120.0° | 120.9° |
CAE | CAD | CAC | 121.4° | 120.8° |
CAE | CAD | H6 | 119.3° | 119.6° |
CAA | CAB | CAC | 119.7° | 119.9° |
CAA | CAB | H4 | 120.1° | 120.1° |
CAD | CAC | CAB | 121.1° | 121.0° |
CAD | CAC | H5 | 119.4° | 119.6° |
CAC | CAD | H6 | 119.3° | 119.6° |
CAC | CAB | H4 | 120.1° | 120.0° |
CAB | CAC | H5 | 119.4° | 119.5° |
H14 | CBC | H15 | 109.5° | 112.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CBA | CAZ | CAY | H18 | 180.0° | 179.4° |
CAZ | CBA | CBB | H16 | 180.0° | 179.9° |
CBA | CAZ | CAY | CAU | 67.5° | 71.0° |
CBA | CAZ | CAY | CBC | 36.5° | 32.7° |
CAZ | CBA | CBB | CBC | 31.1° | 33.6° |
CAZ | CBA | CBB | CAV | 73.0° | 70.2° |
CAZ | CBA | CBB | H13 | 156.9° | 160.5° |
CBA | CAZ | CAY | H20 | 161.9° | 160.4° |
CAY | CAZ | CBA | CBB | 3.3° | 0.5° |
CAZ | CAY | CAU | CBC | 102.5° | 102.9° |
CAZ | CAY | CAU | H20 | 130.8° | 128.6° |
CAZ | CAY | CBC | H20 | 125.9° | 126.8° |
CAZ | CAY | CAU | CAV | 68.3° | 66.9° |
CAZ | CAY | CAU | CAX | 179.1° | 175.8° |
CAZ | CAY | CBC | CBB | 51.9° | 48.7° |
CAZ | CAY | CBC | H14 | 65.5° | 164.7° |
CAZ | CAY | CBC | H15 | 169.3° | 67.4° |
CAY | CAZ | CBA | H16 | 176.7° | 179.6° |
CAZ | CAY | CAU | H21 | 52.3° | 56.8° |
CBA | CBB | CBC | CAY | 50.2° | 49.6° |
CBA | CBB | CAV | CAU | 66.1° | 67.2° |
CBA | CBB | CBC | CAV | 107.0° | 106.7° |
CBA | CBB | CBC | H13 | 126.3° | 126.8° |
CBA | CBB | CAV | H13 | 130.3° | 129.4° |
CBA | CBB | CAV | CAW | 178.8° | 176.7° |
CBA | CBB | CAV | H12 | 53.4° | 56.8° |
CBA | CBB | CBC | H14 | 67.2° | 165.7° |
CBA | CBB | CBC | H15 | 167.5° | 66.6° |
CBB | CBA | CAZ | H18 | 176.7° | 180.0° |
CAU | CAY | CBC | H20 | 126.9° | 127.6° |
CAY | CAU | CAV | CAX | 117.6° | 112.8° |
CAY | CAU | CAV | H21 | 120.7° | 123.0° |
CAY | CAU | CAX | H21 | 126.6° | 127.1° |
CAU | CAY | CBC | CBB | 55.4° | 57.0° |
CAY | CAU | CAV | CBB | 1.8° | 0.5° |
CAY | CAU | CAX | OBD | 67.8° | 70.7° |
CAY | CAU | CAV | CAW | 117.5° | 112.6° |
CAY | CAU | CAX | NAT | 111.8° | 108.0° |
CAY | CAU | CAV | H12 | 121.4° | 124.3° |
CAU | CAY | CBC | H14 | 172.8° | 59.1° |
CAU | CAY | CBC | H15 | 62.0° | 173.0° |
CAU | CAY | CAZ | H18 | 112.5° | 109.5° |
CBC | CAY | CAU | CAV | 34.1° | 35.9° |
CBC | CAY | CAU | CAX | 78.4° | 72.9° |
CAY | CBC | CBB | H14 | 117.3° | 116.1° |
CAY | CBC | CBB | H15 | 117.3° | 116.2° |
CAY | CBC | CBB | CAV | 56.8° | 57.2° |
CAY | CBC | CBB | H13 | 176.5° | 176.4° |
CAY | CBC | H14 | H15 | 127.2° | 128.2° |
CBC | CAY | CAZ | H18 | 143.5° | 146.8° |
CBC | CAY | CAU | H21 | 154.8° | 159.6° |
CAV | CAU | CAX | H21 | 121.3° | 124.5° |
CAU | CAV | CBB | CBC | 37.0° | 36.7° |
CAU | CAV | CBB | CAW | 112.6° | 109.5° |
CAU | CAV | CBB | H12 | 119.5° | 124.0° |
CAV | CAU | CAX | OBD | 180.0° | 179.1° |
CAU | CAV | CAW | H12 | 120.8° | 123.3° |
CAV | CAU | CAX | NAT | 0.4° | 0.3° |
CAU | CAV | CAW | NAT | 0.1° | 0.1° |
CAU | CAV | CAW | OBE | 179.8° | 180.0° |
CAU | CAV | CBB | H13 | 163.6° | 163.5° |
CAV | CAU | CAY | H20 | 160.9° | 164.5° |
CAX | CAU | CAV | CBB | 119.4° | 113.3° |
CAU | CAX | OBD | NAT | 179.5° | 178.6° |
CAX | CAU | CAV | CAW | 0.2° | 0.2° |
CAU | CAX | NAT | CAW | 0.5° | 0.3° |
CAU | CAX | NAT | CAP | 179.9° | 179.9° |
CAX | CAU | CAV | H12 | 120.9° | 122.9° |
CAX | CAU | CAY | H20 | 48.3° | 55.6° |
CBC | CBB | CAV | H13 | 126.5° | 126.7° |
CBC | CBB | CAV | CAW | 75.6° | 72.8° |
CBC | CBB | CAV | H12 | 156.6° | 160.7° |
CBB | CBC | H14 | H15 | 127.3° | 127.9° |
CBC | CBB | CBA | H16 | 148.9° | 146.5° |
CBB | CBC | CAY | H20 | 177.8° | 175.5° |
CBB | CAV | CAW | H12 | 127.7° | 126.5° |
CBB | CAV | CAW | NAT | 111.5° | 110.2° |
CBB | CAV | CAW | OBE | 68.2° | 69.8° |
CAV | CBB | CBC | H14 | 174.2° | 58.9° |
CAV | CBB | CBC | H15 | 60.5° | 173.3° |
CAV | CBB | CBA | H16 | 107.0° | 109.8° |
CBB | CAV | CAU | H21 | 118.9° | 122.5° |
OBD | CAX | NAT | CAW | 180.0° | 179.1° |
OBD | CAX | NAT | CAP | 0.3° | 1.1° |
OBD | CAX | CAU | H21 | 58.8° | 56.4° |
CAV | CAW | NAT | CAX | 0.4° | 0.2° |
CAV | CAW | NAT | OBE | 179.7° | 179.9° |
CAV | CAW | NAT | CAP | 180.0° | 180.0° |
CAW | CAV | CBB | H13 | 50.9° | 54.0° |
CAW | CAV | CAU | H21 | 121.8° | 124.4° |
CAX | NAT | CAW | CAP | 179.7° | 179.8° |
CAX | NAT | CAW | OBE | 179.9° | 179.8° |
CAX | NAT | CAP | CAQ | 88.7° | 124.5° |
CAX | NAT | CAP | CAO | 91.7° | 55.8° |
NAT | CAX | CAU | H21 | 121.7° | 124.8° |
CAW | NAT | CAP | CAQ | 91.7° | 55.3° |
CAW | NAT | CAP | CAO | 87.9° | 124.4° |
NAT | CAW | CAV | H12 | 120.9° | 123.3° |
CAP | NAT | CAW | OBE | 0.3° | 0.0° |
NAT | CAP | CAQ | CAO | 179.6° | 179.7° |
NAT | CAP | CAQ | CAR | 179.9° | 180.0° |
NAT | CAP | CAO | CAS | 179.8° | 180.0° |
NAT | CAP | CAO | H9 | 0.2° | 0.0° |
NAT | CAP | CAQ | H11 | 0.1° | 0.0° |
OBE | CAW | CAV | H12 | 59.4° | 56.7° |
CAP | CAQ | CAR | H11 | 180.0° | 179.9° |
CAQ | CAP | CAO | CAS | 0.1° | 0.3° |
CAP | CAQ | CAR | CAN | 0.4° | 0.0° |
CAQ | CAP | CAO | H9 | 179.8° | 179.7° |
CAP | CAQ | CAR | H10 | 179.6° | 179.9° |
CAO | CAP | CAQ | CAR | 0.2° | 0.3° |
CAP | CAO | CAS | H9 | 180.0° | 180.0° |
CAP | CAO | CAS | CAN | 0.2° | 0.0° |
CAP | CAO | CAS | H8 | 179.8° | 179.9° |
CAO | CAP | CAQ | H11 | 179.8° | 179.7° |
CAQ | CAR | CAN | H10 | 180.0° | 179.9° |
CAQ | CAR | CAN | CAS | 0.5° | 0.3° |
CAQ | CAR | CAN | CAL | 179.5° | 180.0° |
CAO | CAS | CAN | CAR | 0.4° | 0.3° |
CAO | CAS | CAN | H8 | 180.0° | 179.9° |
CAO | CAS | CAN | CAL | 179.5° | 180.0° |
CAR | CAN | CAS | CAL | 179.1° | 179.7° |
CAR | CAN | CAL | NAK | 50.1° | 0.3° |
CAR | CAN | CAL | OAM | 130.4° | 179.7° |
CAR | CAN | CAS | H8 | 179.6° | 179.8° |
CAN | CAR | CAQ | H11 | 179.6° | 180.0° |
CAS | CAN | CAL | NAK | 128.9° | 180.0° |
CAS | CAN | CAL | OAM | 50.5° | 0.0° |
CAN | CAS | CAO | H9 | 179.7° | 180.0° |
CAS | CAN | CAR | H10 | 179.5° | 179.8° |
NAG | CAH | CAI | H1 | 180.0° | 180.0° |
NAG | CAH | CAI | CAJ | 0.0° | 0.0° |
CAH | NAG | CAF | CAE | 179.8° | 179.9° |
CAH | NAG | CAF | CAA | 0.4° | 0.2° |
NAG | CAH | CAI | H2 | 180.0° | 179.9° |
CAI | CAH | NAG | CAF | 0.2° | 0.0° |
CAH | CAI | CAJ | H2 | 180.0° | 179.9° |
CAH | CAI | CAJ | CAA | 0.1° | 0.3° |
CAH | CAI | CAJ | H3 | 179.9° | 180.0° |
CAN | CAL | NAK | OAM | 179.4° | 180.0° |
CAN | CAL | NAK | CAE | 178.2° | 174.4° |
CAN | CAL | NAK | H7 | 1.7° | 5.7° |
CAL | CAN | CAS | H8 | 0.5° | 0.1° |
CAL | CAN | CAR | H10 | 0.5° | 0.1° |
NAG | CAF | CAE | NAK | 1.2° | 0.3° |
NAG | CAF | CAE | CAA | 179.8° | 179.7° |
NAG | CAF | CAA | CAJ | 0.4° | 0.5° |
NAG | CAF | CAE | CAD | 179.4° | 179.8° |
NAG | CAF | CAA | CAB | 179.8° | 179.7° |
CAF | NAG | CAH | H1 | 179.8° | 180.0° |
CAI | CAJ | CAA | CAF | 0.2° | 0.5° |
CAI | CAJ | CAA | H3 | 180.0° | 179.7° |
CAI | CAJ | CAA | CAB | 180.0° | 179.7° |
CAJ | CAI | CAH | H1 | 180.0° | 180.0° |
CAL | NAK | CAE | H7 | 180.0° | 179.9° |
CAL | NAK | CAE | CAF | 169.0° | 155.1° |
CAL | NAK | CAE | CAD | 9.1° | 24.9° |
CAE | NAK | CAL | OAM | 1.2° | 5.6° |
NAK | CAE | CAF | CAD | 178.2° | 180.0° |
NAK | CAE | CAF | CAA | 178.6° | 180.0° |
NAK | CAE | CAD | CAC | 178.6° | 180.0° |
NAK | CAE | CAD | H6 | 1.4° | 0.0° |
OAM | CAL | NAK | H7 | 178.8° | 174.4° |
CAE | CAF | CAA | CAJ | 179.8° | 179.8° |
CAE | CAF | CAA | CAB | 0.0° | 0.0° |
CAF | CAE | CAD | CAC | 0.5° | 0.1° |
CAF | CAE | CAD | H6 | 179.5° | 180.0° |
CAF | CAE | NAK | H7 | 11.0° | 24.8° |
CAF | CAA | CAJ | CAB | 179.7° | 179.8° |
CAA | CAF | CAE | CAD | 0.4° | 0.1° |
CAF | CAA | CAB | CAC | 0.4° | 0.0° |
CAF | CAA | CAJ | H3 | 179.7° | 179.8° |
CAF | CAA | CAB | H4 | 179.6° | 179.9° |
CAJ | CAA | CAB | CAC | 179.8° | 179.7° |
CAA | CAJ | CAI | H2 | 180.0° | 179.8° |
CAJ | CAA | CAB | H4 | 0.2° | 0.2° |
CAE | CAD | CAC | H6 | 180.0° | 180.0° |
CAE | CAD | CAC | CAB | 0.1° | 0.1° |
CAE | CAD | CAC | H5 | 179.8° | 180.0° |
CAD | CAE | NAK | H7 | 170.9° | 155.2° |
CAA | CAB | CAC | CAD | 0.3° | 0.0° |
CAA | CAB | CAC | H4 | 180.0° | 179.9° |
CAB | CAA | CAJ | H3 | 0.0° | 0.0° |
CAA | CAB | CAC | H5 | 179.7° | 180.0° |
CAD | CAC | CAB | H5 | 180.0° | 180.0° |
CAD | CAC | CAB | H4 | 179.7° | 179.9° |
CAB | CAC | CAD | H6 | 179.8° | 180.0° |
H1 | CAH | CAI | H2 | 0.0° | 0.1° |
H2 | CAI | CAJ | H3 | 0.0° | 0.1° |
H4 | CAB | CAC | H5 | 0.3° | 0.1° |
H5 | CAC | CAD | H6 | 0.2° | 0.0° |
H8 | CAS | CAO | H9 | 0.3° | 0.1° |
H10 | CAR | CAQ | H11 | 0.4° | 0.1° |
H12 | CAV | CBB | H13 | 76.9° | 72.6° |
H12 | CAV | CAU | H21 | 0.7° | 1.2° |
H13 | CBB | CBC | H14 | 59.1° | 67.5° |
H13 | CBB | CBC | H15 | 66.2° | 60.2° |
H13 | CBB | CBA | H16 | 23.1° | 19.5° |
H14 | CBC | CAY | H20 | 60.4° | 68.5° |
H15 | CBC | CAY | H20 | 64.9° | 59.4° |
H16 | CBA | CAZ | H18 | 3.3° | 0.1° |
H18 | CAZ | CAY | H20 | 18.1° | 19.0° |
H20 | CAY | CAU | H21 | 78.5° | 71.8° |