IWR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
OBE | CAW | doub | 1.21Å | 1.21Å | |
CBB | CAV | sing | 1.56Å | 1.53Å | |
CBB | CBA | sing | 1.53Å | 1.54Å | |
CBB | CBC | sing | 1.57Å | 1.51Å | |
CAW | CAV | sing | 1.51Å | 1.53Å | |
CAW | NAT | sing | 1.34Å | 1.33Å | |
CAV | CAU | sing | 1.56Å | 1.53Å | |
CBA | CAZ | doub | 1.32Å | 1.52Å | |
CBC | CAY | sing | 1.57Å | 1.51Å | |
NAT | CAP | sing | 1.40Å | 1.34Å | |
NAT | CAX | sing | 1.34Å | 1.34Å | |
CAU | CAY | sing | 1.56Å | 1.53Å | |
CAU | CAX | sing | 1.51Å | 1.53Å | |
CAP | CAQ | doub | 1.39Å | 1.39Å | Aromatic |
CAP | CAO | sing | 1.39Å | 1.39Å | Aromatic |
CAQ | CAR | sing | 1.38Å | 1.39Å | Aromatic |
CAZ | CAY | sing | 1.53Å | 1.54Å | |
CAO | CAS | doub | 1.38Å | 1.39Å | Aromatic |
CAR | CAN | doub | 1.40Å | 1.38Å | Aromatic |
CAX | OBD | doub | 1.21Å | 1.23Å | |
OAM | CAL | doub | 1.22Å | 1.23Å | |
CAS | CAN | sing | 1.40Å | 1.38Å | Aromatic |
CAN | CAL | sing | 1.48Å | 1.52Å | |
CAL | NAK | sing | 1.35Å | 1.35Å | |
NAK | CAE | sing | 1.40Å | 1.36Å | |
CAD | CAE | doub | 1.38Å | 1.40Å | Aromatic |
CAD | CAC | sing | 1.39Å | 1.39Å | Aromatic |
CAE | CAF | sing | 1.41Å | 1.40Å | Aromatic |
CAC | CAB | doub | 1.36Å | 1.40Å | Aromatic |
CAF | NAG | doub | 1.33Å | 1.36Å | Aromatic |
CAF | CAA | sing | 1.42Å | 1.40Å | Aromatic |
CAB | CAA | sing | 1.40Å | 1.40Å | Aromatic |
NAG | CAH | sing | 1.31Å | 1.33Å | Aromatic |
CAA | CAJ | doub | 1.41Å | 1.39Å | Aromatic |
CAH | CAI | doub | 1.39Å | 1.40Å | Aromatic |
CAJ | CAI | sing | 1.37Å | 1.39Å | 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 | H17 | 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) |
OBE | CAW | CAV | 122.9° | 125.3° |
OBE | CAW | NAT | 124.5° | 125.2° |
CAV | CBB | CBA | 112.0° | 104.2° |
CAV | CBB | CBC | 99.6° | 100.5° |
CBB | CAV | CAW | 112.8° | 108.3° |
CBB | CAV | CAU | 103.7° | 103.5° |
CBB | CAV | H12 | 109.1° | 114.0° |
CAV | CBB | H13 | 111.6° | 116.3° |
CBA | CBB | CBC | 100.5° | 99.8° |
CBB | CBA | CAZ | 103.1° | 108.4° |
CBA | CBB | H13 | 110.9° | 116.3° |
CBB | CBA | H17 | 128.5° | 125.8° |
CBB | CBC | CAY | 94.9° | 93.3° |
CBC | CBB | H13 | 121.5° | 117.3° |
CBB | CBC | H14 | 114.6° | 112.5° |
CBB | CBC | H15 | 114.6° | 112.5° |
CAV | CAW | NAT | 112.5° | 109.4° |
CAW | CAV | CAU | 102.7° | 103.3° |
CAW | CAV | H12 | 110.0° | 113.3° |
CAW | NAT | CAP | 127.1° | 122.7° |
CAW | NAT | CAX | 110.1° | 114.5° |
CAV | CAU | CAY | 102.7° | 103.5° |
CAV | CAU | CAX | 102.3° | 103.3° |
CAU | CAV | H12 | 118.3° | 113.5° |
CAV | CAU | H21 | 118.8° | 113.5° |
CBA | CAZ | CAY | 103.4° | 108.4° |
CAZ | CBA | H17 | 128.5° | 125.8° |
CBA | CAZ | H18 | 128.3° | 125.8° |
CBC | CAY | CAU | 99.5° | 100.5° |
CBC | CAY | CAZ | 101.4° | 99.9° |
CAY | CBC | H14 | 114.7° | 112.5° |
CAY | CBC | H15 | 114.7° | 112.5° |
CBC | CAY | H20 | 120.9° | 116.6° |
CAP | NAT | CAX | 122.8° | 122.7° |
NAT | CAP | CAQ | 119.8° | 119.9° |
NAT | CAP | CAO | 121.4° | 120.0° |
NAT | CAX | CAU | 112.4° | 109.5° |
NAT | CAX | OBD | 125.7° | 125.2° |
CAY | CAU | CAX | 112.0° | 108.5° |
CAU | CAY | CAZ | 111.4° | 104.1° |
CAU | CAY | H20 | 112.2° | 116.9° |
CAY | CAU | H21 | 110.2° | 113.3° |
CAU | CAX | OBD | 121.8° | 125.3° |
CAX | CAU | H21 | 110.5° | 113.8° |
CAQ | CAP | CAO | 118.7° | 120.1° |
CAP | CAQ | CAR | 120.3° | 120.1° |
CAP | CAQ | H11 | 119.8° | 119.9° |
CAP | CAO | CAS | 120.9° | 120.1° |
CAP | CAO | H9 | 119.5° | 119.9° |
CAQ | CAR | CAN | 120.7° | 119.9° |
CAQ | CAR | H10 | 119.6° | 120.1° |
CAR | CAQ | H11 | 119.9° | 119.9° |
CAY | CAZ | H18 | 128.3° | 125.8° |
CAZ | CAY | H20 | 110.6° | 116.2° |
CAO | CAS | CAN | 120.0° | 119.9° |
CAO | CAS | H8 | 120.0° | 120.0° |
CAS | CAO | H9 | 119.5° | 120.0° |
CAR | CAN | CAS | 119.3° | 119.8° |
CAR | CAN | CAL | 119.7° | 120.0° |
CAN | CAR | H10 | 119.7° | 120.1° |
OAM | CAL | CAN | 120.1° | 120.0° |
OAM | CAL | NAK | 125.0° | 120.0° |
CAS | CAN | CAL | 121.0° | 120.1° |
CAN | CAS | H8 | 120.0° | 120.0° |
CAN | CAL | NAK | 114.3° | 120.0° |
CAL | NAK | CAE | 125.7° | 120.0° |
CAL | NAK | H7 | 117.1° | 120.0° |
NAK | CAE | CAD | 123.8° | 120.2° |
NAK | CAE | CAF | 117.1° | 120.3° |
CAE | NAK | H7 | 117.1° | 120.0° |
CAE | CAD | CAC | 120.7° | 120.8° |
CAD | CAE | CAF | 119.1° | 119.5° |
CAE | CAD | H6 | 119.6° | 119.6° |
CAD | CAC | CAB | 119.9° | 121.0° |
CAD | CAC | H5 | 120.0° | 119.5° |
CAC | CAD | H6 | 119.7° | 119.5° |
CAE | CAF | NAG | 119.9° | 121.0° |
CAE | CAF | CAA | 120.3° | 119.1° |
CAC | CAB | CAA | 119.6° | 119.9° |
CAC | CAB | H4 | 120.2° | 120.1° |
CAB | CAC | H5 | 120.0° | 119.5° |
NAG | CAF | CAA | 119.9° | 119.9° |
CAF | NAG | CAH | 122.0° | 121.3° |
CAF | CAA | CAB | 120.3° | 119.7° |
CAF | CAA | CAJ | 119.1° | 119.0° |
CAB | CAA | CAJ | 120.6° | 121.3° |
CAA | CAB | H4 | 120.2° | 120.0° |
NAG | CAH | CAI | 120.2° | 121.7° |
NAG | CAH | H1 | 119.9° | 119.2° |
CAA | CAJ | CAI | 119.4° | 118.1° |
CAA | CAJ | H3 | 120.3° | 120.9° |
CAH | CAI | CAJ | 119.3° | 119.9° |
CAI | CAH | H1 | 119.9° | 119.1° |
CAH | CAI | H2 | 120.3° | 120.1° |
CAJ | CAI | H2 | 120.4° | 120.0° |
CAI | CAJ | H3 | 120.3° | 121.0° |
H14 | CBC | H15 | 103.8° | 112.2° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
OBE | CAW | CAV | CBB | 68.0° | 70.7° |
OBE | CAW | CAV | NAT | 179.5° | 180.0° |
OBE | CAW | CAV | CAU | 179.0° | 179.9° |
OBE | CAW | NAT | CAP | 3.6° | 0.1° |
OBE | CAW | NAT | CAX | 179.0° | 179.7° |
OBE | CAW | CAV | H12 | 54.1° | 56.7° |
CAV | CBB | CBA | CBC | 105.0° | 103.5° |
CAV | CBB | CBA | H13 | 125.4° | 129.3° |
CAV | CBB | CBC | H13 | 122.8° | 127.0° |
CBB | CAV | CAW | CAU | 111.0° | 109.3° |
CBB | CAV | CAW | H12 | 122.2° | 127.4° |
CBB | CAV | CAW | NAT | 111.5° | 109.3° |
CBB | CAV | CAU | H12 | 121.0° | 124.1° |
CAV | CBB | CBA | CAZ | 67.2° | 70.2° |
CAV | CBB | CBC | CAY | 57.5° | 57.1° |
CBB | CAV | CAU | CAY | 1.7° | 0.0° |
CBB | CAV | CAU | CAX | 118.0° | 113.0° |
CAV | CBB | CBC | H14 | 177.6° | 173.2° |
CAV | CBB | CBC | H15 | 62.5° | 58.9° |
CAV | CBB | CBA | H17 | 112.8° | 109.7° |
CBB | CAV | CAU | H21 | 120.1° | 123.3° |
CBA | CBB | CBC | H13 | 122.6° | 126.5° |
CBA | CBB | CAV | CAW | 39.7° | 42.5° |
CBA | CBB | CAV | CAU | 70.7° | 66.6° |
CBB | CBA | CAZ | H17 | 180.0° | 180.0° |
CBA | CBB | CBC | CAY | 57.1° | 49.4° |
CBB | CBA | CAZ | CAY | 3.0° | 0.0° |
CBA | CBB | CAV | H12 | 162.3° | 169.5° |
CBA | CBB | CBC | H14 | 62.9° | 66.7° |
CBA | CBB | CBC | H15 | 177.1° | 165.4° |
CBB | CBA | CAZ | H18 | 177.0° | 180.0° |
CBC | CBB | CAV | CAW | 145.2° | 145.6° |
CBC | CBB | CAV | CAU | 34.8° | 36.4° |
CBC | CBB | CBA | CAZ | 37.8° | 33.3° |
CBB | CBC | CAY | H14 | 120.0° | 116.0° |
CBB | CBC | CAY | H15 | 120.0° | 116.0° |
CBB | CBC | CAY | CAU | 58.9° | 57.1° |
CBB | CBC | CAY | CAZ | 55.3° | 49.4° |
CBC | CBB | CAV | H12 | 92.2° | 87.4° |
CBB | CBC | H14 | H15 | 125.8° | 128.0° |
CBC | CBB | CBA | H17 | 142.2° | 146.7° |
CBB | CBC | CAY | H20 | 178.0° | 175.5° |
CAW | CAV | CAU | H12 | 121.4° | 123.1° |
CAV | CAW | NAT | CAP | 176.8° | 180.0° |
CAV | CAW | NAT | CAX | 0.5° | 0.3° |
CAW | CAV | CAU | CAY | 115.9° | 112.9° |
CAW | CAV | CAU | CAX | 0.3° | 0.2° |
CAW | CAV | CBB | H13 | 85.3° | 86.8° |
CAW | CAV | CAU | H21 | 122.2° | 123.9° |
NAT | CAW | CAV | CAU | 0.5° | 0.0° |
CAW | NAT | CAP | CAX | 177.1° | 179.7° |
CAW | NAT | CAX | CAU | 0.3° | 0.4° |
CAW | NAT | CAP | CAQ | 84.7° | 114.5° |
CAW | NAT | CAP | CAO | 98.2° | 65.3° |
CAW | NAT | CAX | OBD | 178.4° | 179.7° |
NAT | CAW | CAV | H12 | 126.3° | 123.3° |
CAV | CAU | CAY | CBC | 37.6° | 36.3° |
CAV | CAU | CAX | NAT | 0.0° | 0.4° |
CAV | CAU | CAY | CAX | 109.1° | 109.2° |
CAV | CAU | CAY | H21 | 127.5° | 123.4° |
CAV | CAU | CAX | H21 | 127.4° | 123.5° |
CAV | CAU | CAY | CAZ | 68.7° | 66.7° |
CAV | CAU | CAX | OBD | 178.2° | 179.8° |
CAU | CAV | CBB | H13 | 164.3° | 164.0° |
CAV | CAU | CAY | H20 | 166.6° | 163.5° |
CBA | CAZ | CAY | CBC | 32.8° | 33.3° |
CBA | CAZ | CAY | CAU | 72.3° | 70.2° |
CBA | CAZ | CAY | H18 | 180.0° | 180.0° |
CAZ | CBA | CBB | H13 | 167.5° | 160.5° |
CBA | CAZ | CAY | H20 | 162.2° | 159.6° |
CBC | CAY | CAU | CAZ | 106.3° | 103.1° |
CBC | CAY | CAU | H20 | 129.1° | 127.2° |
CBC | CAY | CAU | CAX | 146.6° | 145.6° |
CBC | CAY | CAZ | H20 | 129.4° | 126.3° |
CAY | CBC | CBB | H13 | 179.7° | 175.9° |
CAY | CBC | H14 | H15 | 125.9° | 128.1° |
CBC | CAY | CAZ | H18 | 147.2° | 146.7° |
CBC | CAY | CAU | H21 | 89.9° | 87.1° |
CAP | NAT | CAX | CAU | 177.2° | 179.8° |
NAT | CAP | CAQ | CAO | 177.2° | 179.8° |
NAT | CAP | CAQ | CAR | 177.8° | 180.0° |
NAT | CAP | CAO | CAS | 178.3° | 180.0° |
CAP | NAT | CAX | OBD | 0.9° | 0.0° |
NAT | CAP | CAO | H9 | 1.7° | 0.0° |
NAT | CAP | CAQ | H11 | 2.2° | 0.1° |
NAT | CAX | CAU | CAY | 109.3° | 109.0° |
NAT | CAX | CAU | OBD | 178.2° | 179.9° |
CAX | NAT | CAP | CAQ | 92.4° | 65.3° |
CAX | NAT | CAP | CAO | 84.7° | 115.0° |
NAT | CAX | CAU | H21 | 127.5° | 123.9° |
CAY | CAU | CAX | H21 | 123.3° | 127.1° |
CAU | CAY | CAZ | H20 | 125.5° | 130.1° |
CAY | CAU | CAX | OBD | 72.5° | 70.8° |
CAY | CAU | CAV | H12 | 122.7° | 124.0° |
CAU | CAY | CBC | H14 | 178.9° | 173.2° |
CAU | CAY | CBC | H15 | 61.1° | 58.9° |
CAU | CAY | CAZ | H18 | 107.7° | 109.7° |
CAX | CAU | CAY | CAZ | 40.4° | 42.5° |
CAX | CAU | CAV | H12 | 121.1° | 122.9° |
CAX | CAU | CAY | H20 | 84.3° | 87.2° |
CAP | CAQ | CAR | H11 | 180.0° | 179.9° |
CAQ | CAP | CAO | CAS | 1.2° | 0.2° |
CAP | CAQ | CAR | CAN | 0.9° | 0.0° |
CAQ | CAP | CAO | H9 | 178.8° | 179.8° |
CAP | CAQ | CAR | H10 | 179.1° | 179.9° |
CAO | CAP | CAQ | CAR | 0.6° | 0.2° |
CAP | CAO | CAS | H9 | 180.0° | 180.0° |
CAP | CAO | CAS | CAN | 0.2° | 0.0° |
CAP | CAO | CAS | H8 | 179.8° | 180.0° |
CAO | CAP | CAQ | H11 | 179.4° | 179.7° |
CAQ | CAR | CAN | H10 | 180.0° | 180.0° |
CAQ | CAR | CAN | CAS | 2.0° | 0.3° |
CAQ | CAR | CAN | CAL | 179.2° | 180.0° |
CAZ | CAY | CBC | H14 | 64.7° | 66.6° |
CAZ | CAY | CBC | H15 | 175.3° | 165.4° |
CAY | CAZ | CBA | H17 | 177.0° | 180.0° |
CAZ | CAY | CAU | H21 | 163.8° | 169.8° |
CAO | CAS | CAN | CAR | 1.4° | 0.3° |
CAO | CAS | CAN | H8 | 180.0° | 180.0° |
CAO | CAS | CAN | CAL | 178.6° | 180.0° |
CAR | CAN | CAL | OAM | 38.6° | 179.7° |
CAR | CAN | CAS | CAL | 177.2° | 179.7° |
CAR | CAN | CAL | NAK | 132.7° | 0.2° |
CAR | CAN | CAS | H8 | 178.6° | 179.8° |
CAN | CAR | CAQ | H11 | 179.0° | 180.0° |
OBD | CAX | CAU | H21 | 50.7° | 56.3° |
OAM | CAL | CAN | CAS | 144.2° | 0.0° |
OAM | CAL | CAN | NAK | 171.3° | 179.9° |
OAM | CAL | NAK | CAE | 6.3° | 4.5° |
OAM | CAL | NAK | H7 | 173.7° | 175.6° |
CAS | CAN | CAL | NAK | 44.5° | 180.0° |
CAN | CAS | CAO | H9 | 179.8° | 180.0° |
CAS | CAN | CAR | H10 | 178.1° | 179.7° |
CAN | CAL | NAK | CAE | 177.1° | 175.6° |
CAN | CAL | NAK | H7 | 2.9° | 4.3° |
CAL | CAN | CAS | H8 | 1.4° | 0.0° |
CAL | CAN | CAR | H10 | 0.8° | 0.0° |
CAL | NAK | CAE | H7 | 180.0° | 179.9° |
CAL | NAK | CAE | CAD | 12.4° | 34.7° |
CAL | NAK | CAE | CAF | 167.5° | 144.8° |
NAK | CAE | CAD | CAF | 179.9° | 179.5° |
NAK | CAE | CAD | CAC | 179.6° | 180.0° |
NAK | CAE | CAF | NAG | 0.3° | 0.3° |
NAK | CAE | CAF | CAA | 179.9° | 180.0° |
NAK | CAE | CAD | H6 | 0.4° | 0.6° |
CAE | CAD | CAC | H6 | 180.0° | 179.4° |
CAE | CAD | CAC | CAB | 0.3° | 0.3° |
CAD | CAE | CAF | NAG | 179.6° | 179.8° |
CAD | CAE | CAF | CAA | 0.3° | 0.5° |
CAE | CAD | CAC | H5 | 179.7° | 179.7° |
CAD | CAE | NAK | H7 | 167.6° | 145.4° |
CAC | CAD | CAE | CAF | 0.3° | 0.6° |
CAD | CAC | CAB | H5 | 180.0° | 180.0° |
CAD | CAC | CAB | CAA | 0.2° | 0.0° |
CAD | CAC | CAB | H4 | 179.9° | 179.9° |
CAE | CAF | NAG | CAA | 179.9° | 179.7° |
CAE | CAF | CAA | CAB | 0.8° | 0.2° |
CAE | CAF | NAG | CAH | 179.8° | 179.8° |
CAE | CAF | CAA | CAJ | 179.8° | 179.8° |
CAF | CAE | CAD | H6 | 179.7° | 180.0° |
CAF | CAE | NAK | H7 | 12.6° | 35.1° |
CAC | CAB | CAA | CAF | 0.7° | 0.0° |
CAC | CAB | CAA | H4 | 180.0° | 179.9° |
CAC | CAB | CAA | CAJ | 179.8° | 180.0° |
CAB | CAC | CAD | H6 | 179.7° | 179.7° |
NAG | CAF | CAA | CAB | 179.1° | 180.0° |
NAG | CAF | CAA | CAJ | 0.0° | 0.0° |
CAF | NAG | CAH | CAI | 0.3° | 0.0° |
CAF | NAG | CAH | H1 | 179.7° | 180.0° |
CAF | CAA | CAB | CAJ | 179.1° | 180.0° |
CAA | CAF | NAG | CAH | 0.0° | 0.0° |
CAF | CAA | CAJ | CAI | 0.3° | 0.1° |
CAF | CAA | CAJ | H3 | 179.7° | 180.0° |
CAF | CAA | CAB | H4 | 179.3° | 180.0° |
CAB | CAA | CAJ | CAI | 179.4° | 179.9° |
CAB | CAA | CAJ | H3 | 0.6° | 0.0° |
CAA | CAB | CAC | H5 | 179.8° | 180.0° |
NAG | CAH | CAI | H1 | 180.0° | 180.0° |
NAG | CAH | CAI | CAJ | 0.6° | 0.1° |
NAG | CAH | CAI | H2 | 179.4° | 180.0° |
CAA | CAJ | CAI | CAH | 0.6° | 0.1° |
CAA | CAJ | CAI | H3 | 180.0° | 179.9° |
CAA | CAJ | CAI | H2 | 179.5° | 180.0° |
CAJ | CAA | CAB | H4 | 0.2° | 0.0° |
CAH | CAI | CAJ | H2 | 180.0° | 179.9° |
CAH | CAI | CAJ | H3 | 179.4° | 180.0° |
CAJ | CAI | CAH | H1 | 179.4° | 179.9° |
H1 | CAH | CAI | H2 | 0.6° | 0.0° |
H2 | CAI | CAJ | H3 | 0.5° | 0.1° |
H4 | CAB | CAC | H5 | 0.2° | 0.0° |
H5 | CAC | CAD | H6 | 0.3° | 0.3° |
H8 | CAS | CAO | H9 | 0.2° | 0.0° |
H10 | CAR | CAQ | H11 | 0.9° | 0.0° |
H12 | CAV | CBB | H13 | 37.4° | 40.2° |
H12 | CAV | CAU | H21 | 0.9° | 0.8° |
H13 | CBB | CBC | H14 | 59.7° | 59.8° |
H13 | CBB | CBC | H15 | 60.3° | 68.1° |
H13 | CBB | CBA | H17 | 12.5° | 19.6° |
H14 | CBC | CAY | H20 | 58.0° | 59.4° |
H15 | CBC | CAY | H20 | 62.1° | 68.5° |
H17 | CBA | CAZ | H18 | 3.0° | 0.0° |
H18 | CAZ | CAY | H20 | 17.8° | 20.4° |
H20 | CAY | CAU | H21 | 39.1° | 40.1° |