1NY
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAB | CBD | sing | 1.53Å | 1.50Å | |
CAS | CBD | sing | 1.53Å | 1.55Å | |
CAS | CAR | sing | 1.50Å | 1.57Å | |
CAA | CBD | sing | 1.53Å | 1.54Å | |
CBD | CBC | sing | 1.51Å | 1.57Å | |
CAR | CAY | doub | 1.34Å | 1.41Å | |
CBC | CAG | doub | 1.38Å | 1.40Å | Aromatic |
CBC | CAX | sing | 1.40Å | 1.46Å | Aromatic |
CAY | CAX | sing | 1.48Å | 1.42Å | |
CAY | CBB | sing | 1.48Å | 1.40Å | |
CAL | CBB | doub | 1.39Å | 1.39Å | Aromatic |
CAL | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
CAG | CAF | sing | 1.38Å | 1.41Å | Aromatic |
CAX | CAH | doub | 1.39Å | 1.40Å | Aromatic |
CBB | CAM | sing | 1.39Å | 1.42Å | Aromatic |
CAJ | CAI | doub | 1.38Å | 1.40Å | Aromatic |
CAM | CAK | doub | 1.38Å | 1.39Å | Aromatic |
CAF | CAV | doub | 1.40Å | 1.40Å | Aromatic |
CAH | CAV | sing | 1.39Å | 1.41Å | Aromatic |
CAI | CAK | sing | 1.38Å | 1.40Å | Aromatic |
CAV | CAW | sing | 1.48Å | 1.40Å | |
CAW | NAT | sing | 1.35Å | 1.35Å | |
CAW | OAD | doub | 1.22Å | 1.24Å | |
NAT | CAZ | sing | 1.39Å | 1.35Å | |
CAZ | CAO | doub | 1.39Å | 1.40Å | Aromatic |
CAZ | CAN | sing | 1.39Å | 1.41Å | Aromatic |
CAO | CAQ | sing | 1.38Å | 1.41Å | Aromatic |
CAN | CAP | doub | 1.38Å | 1.40Å | Aromatic |
CAQ | CBA | doub | 1.40Å | 1.39Å | Aromatic |
CAP | CBA | sing | 1.40Å | 1.43Å | Aromatic |
CBA | CAU | sing | 1.47Å | 1.43Å | |
CAU | OAE | doub | 1.21Å | 1.26Å | |
CAU | OAC | sing | 1.35Å | 1.27Å | |
CAN | H1 | sing | 1.08Å | 1.08Å | |
CAP | H2 | sing | 1.08Å | 1.08Å | |
OAC | H3 | sing | 0.97Å | 0.95Å | |
CAQ | H4 | sing | 1.08Å | 1.08Å | |
CAO | H5 | sing | 1.08Å | 1.08Å | |
NAT | H6 | sing | 0.97Å | 1.00Å | |
CAH | H7 | sing | 1.08Å | 1.08Å | |
CAF | H8 | sing | 1.08Å | 1.08Å | |
CAG | H9 | sing | 1.08Å | 1.08Å | |
CAA | H10 | sing | 1.09Å | 1.10Å | |
CAA | H11 | sing | 1.09Å | 1.10Å | |
CAA | H12 | sing | 1.09Å | 1.10Å | |
CAB | H13 | sing | 1.09Å | 1.10Å | |
CAB | H14 | sing | 1.09Å | 1.10Å | |
CAB | H15 | sing | 1.09Å | 1.10Å | |
CAS | H16 | sing | 1.09Å | 1.10Å | |
CAS | H17 | sing | 1.09Å | 1.10Å | |
CAR | H18 | sing | 1.08Å | 1.08Å | |
CAL | H21 | sing | 1.08Å | 1.08Å | |
CAJ | H22 | sing | 1.08Å | 1.08Å | |
CAI | H23 | sing | 1.08Å | 1.08Å | |
CAK | H24 | sing | 1.08Å | 1.08Å | |
CAM | H25 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAB | CBD | CAS | 113.1° | 109.3° |
CAB | CBD | CAA | 102.5° | 109.4° |
CAB | CBD | CBC | 115.8° | 109.4° |
CBD | CAB | H13 | 109.5° | 109.4° |
CBD | CAB | H14 | 109.5° | 109.5° |
CBD | CAB | H15 | 109.5° | 109.5° |
CBD | CAS | CAR | 105.5° | 110.7° |
CAS | CBD | CAA | 107.1° | 109.4° |
CAS | CBD | CBC | 112.1° | 109.9° |
CBD | CAS | H16 | 110.4° | 109.2° |
CBD | CAS | H17 | 110.5° | 109.2° |
CAS | CAR | CAY | 112.5° | 120.9° |
CAR | CAS | H16 | 110.4° | 109.2° |
CAR | CAS | H17 | 110.4° | 109.3° |
CAS | CAR | H18 | 123.8° | 119.5° |
CAA | CBD | CBC | 105.1° | 109.4° |
CBD | CAA | H10 | 109.5° | 109.5° |
CBD | CAA | H11 | 109.4° | 109.5° |
CBD | CAA | H12 | 109.5° | 109.5° |
CBD | CBC | CAG | 122.3° | 120.5° |
CBD | CBC | CAX | 116.0° | 119.4° |
CAR | CAY | CAX | 121.0° | 119.1° |
CAR | CAY | CBB | 112.8° | 120.4° |
CAY | CAR | H18 | 123.8° | 119.5° |
CAG | CBC | CAX | 119.3° | 120.1° |
CBC | CAG | CAF | 121.2° | 120.1° |
CBC | CAG | H9 | 119.4° | 119.9° |
CBC | CAX | CAY | 121.4° | 119.0° |
CBC | CAX | CAH | 116.5° | 120.2° |
CAX | CAY | CBB | 125.6° | 120.5° |
CAY | CAX | CAH | 121.9° | 120.8° |
CAY | CBB | CAL | 122.8° | 120.2° |
CAY | CBB | CAM | 117.9° | 120.1° |
CBB | CAL | CAJ | 119.0° | 119.9° |
CAL | CBB | CAM | 118.7° | 119.7° |
CBB | CAL | H21 | 120.5° | 120.0° |
CAL | CAJ | CAI | 122.2° | 120.2° |
CAJ | CAL | H21 | 120.5° | 120.1° |
CAL | CAJ | H22 | 118.9° | 119.9° |
CAG | CAF | CAV | 118.5° | 120.2° |
CAG | CAF | H8 | 120.8° | 119.9° |
CAF | CAG | H9 | 119.4° | 119.9° |
CAX | CAH | CAV | 122.4° | 119.5° |
CAX | CAH | H7 | 118.8° | 120.3° |
CBB | CAM | CAK | 121.7° | 119.9° |
CBB | CAM | H25 | 119.2° | 120.0° |
CAJ | CAI | CAK | 118.8° | 120.2° |
CAI | CAJ | H22 | 118.9° | 119.9° |
CAJ | CAI | H23 | 120.6° | 119.9° |
CAM | CAK | CAI | 119.4° | 120.1° |
CAM | CAK | H24 | 120.3° | 120.0° |
CAK | CAM | H25 | 119.2° | 120.1° |
CAF | CAV | CAH | 120.3° | 119.8° |
CAF | CAV | CAW | 121.1° | 120.1° |
CAV | CAF | H8 | 120.8° | 119.9° |
CAH | CAV | CAW | 118.6° | 120.1° |
CAV | CAH | H7 | 118.8° | 120.2° |
CAK | CAI | H23 | 120.6° | 119.8° |
CAI | CAK | H24 | 120.3° | 119.9° |
CAV | CAW | NAT | 114.9° | 120.0° |
CAV | CAW | OAD | 119.5° | 120.0° |
NAT | CAW | OAD | 125.5° | 120.0° |
CAW | NAT | CAZ | 124.4° | 120.0° |
CAW | NAT | H6 | 117.9° | 120.0° |
NAT | CAZ | CAO | 118.3° | 119.9° |
NAT | CAZ | CAN | 123.4° | 120.0° |
CAZ | NAT | H6 | 117.8° | 120.0° |
CAO | CAZ | CAN | 117.8° | 120.1° |
CAZ | CAO | CAQ | 122.7° | 120.1° |
CAZ | CAO | H5 | 118.6° | 119.9° |
CAZ | CAN | CAP | 119.5° | 120.1° |
CAZ | CAN | H1 | 120.2° | 119.9° |
CAO | CAQ | CBA | 120.5° | 119.9° |
CAO | CAQ | H4 | 119.8° | 120.0° |
CAQ | CAO | H5 | 118.6° | 120.0° |
CAN | CAP | CBA | 122.8° | 119.9° |
CAP | CAN | H1 | 120.3° | 119.9° |
CAN | CAP | H2 | 118.6° | 120.1° |
CAQ | CBA | CAP | 116.7° | 119.8° |
CAQ | CBA | CAU | 122.4° | 120.1° |
CBA | CAQ | H4 | 119.7° | 120.1° |
CAP | CBA | CAU | 120.8° | 120.1° |
CBA | CAP | H2 | 118.6° | 120.0° |
CBA | CAU | OAE | 123.4° | 120.0° |
CBA | CAU | OAC | 118.8° | 120.0° |
OAE | CAU | OAC | 117.1° | 120.0° |
CAU | OAC | H3 | 109.5° | 117.0° |
H10 | CAA | H11 | 109.5° | 109.5° |
H10 | CAA | H12 | 109.4° | 109.5° |
H11 | CAA | H12 | 109.5° | 109.5° |
H13 | CAB | H14 | 109.5° | 109.5° |
H13 | CAB | H15 | 109.4° | 109.5° |
H14 | CAB | H15 | 109.5° | 109.5° |
H16 | CAS | H17 | 109.5° | 109.2° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAB | CBD | CAS | CAA | 112.1° | 119.7° |
CAB | CBD | CAS | CBC | 133.1° | 120.1° |
CAB | CBD | CAS | CAR | 171.3° | 171.0° |
CAB | CBD | CAA | CBC | 121.4° | 119.8° |
CAB | CBD | CBC | CAG | 7.2° | 25.1° |
CAB | CBD | CBC | CAX | 155.0° | 155.3° |
CAB | CBD | CAA | H10 | 180.0° | 59.8° |
CAB | CBD | CAA | H11 | 60.0° | 60.2° |
CAB | CBD | CAA | H12 | 60.0° | 179.8° |
CBD | CAB | H13 | H14 | 120.0° | 120.0° |
CBD | CAB | H13 | H15 | 120.0° | 120.0° |
CBD | CAB | H14 | H15 | 120.0° | 120.0° |
CAB | CBD | CAS | H16 | 51.9° | 68.7° |
CAB | CBD | CAS | H17 | 69.3° | 50.6° |
CBD | CAS | CAR | H16 | 119.4° | 120.3° |
CBD | CAS | CAR | H17 | 119.4° | 120.3° |
CAS | CBD | CAA | CBC | 119.4° | 120.5° |
CBD | CAS | CAR | CAY | 61.2° | 35.4° |
CAS | CBD | CBC | CAG | 138.9° | 145.1° |
CAS | CBD | CBC | CAX | 23.3° | 35.2° |
CAS | CBD | CAA | H10 | 60.8° | 179.5° |
CAS | CBD | CAA | H11 | 179.2° | 59.5° |
CAS | CBD | CAA | H12 | 59.2° | 60.5° |
CAS | CBD | CAB | H13 | 180.0° | 60.5° |
CAS | CBD | CAB | H14 | 60.0° | 59.5° |
CAS | CBD | CAB | H15 | 60.0° | 179.5° |
CBD | CAS | H16 | H17 | 121.9° | 119.3° |
CBD | CAS | CAR | H18 | 118.8° | 144.2° |
CAR | CAS | CBD | CAA | 59.2° | 69.3° |
CAR | CAS | CBD | CBC | 55.6° | 50.8° |
CAS | CAR | CAY | H18 | 180.0° | 179.6° |
CAS | CAR | CAY | CAX | 32.1° | 0.2° |
CAS | CAR | CAY | CBB | 156.2° | 179.5° |
CAR | CAS | H16 | H17 | 121.8° | 119.5° |
CAA | CBD | CBC | CAG | 105.1° | 94.7° |
CAA | CBD | CBC | CAX | 92.7° | 84.9° |
CBD | CAA | H10 | H11 | 120.0° | 120.0° |
CBD | CAA | H10 | H12 | 120.0° | 120.0° |
CBD | CAA | H11 | H12 | 120.0° | 120.0° |
CAA | CBD | CAB | H13 | 65.1° | 179.8° |
CAA | CBD | CAB | H14 | 174.9° | 60.2° |
CAA | CBD | CAB | H15 | 54.9° | 59.8° |
CAA | CBD | CAS | H16 | 60.2° | 51.0° |
CAA | CBD | CAS | H17 | 178.6° | 170.3° |
CBD | CBC | CAG | CAX | 161.6° | 179.7° |
CBD | CBC | CAX | CAY | 9.3° | 0.2° |
CBD | CBC | CAG | CAF | 178.2° | 179.9° |
CBD | CBC | CAX | CAH | 176.0° | 179.9° |
CBD | CBC | CAG | H9 | 1.9° | 0.2° |
CBC | CBD | CAA | H10 | 58.6° | 60.0° |
CBC | CBD | CAA | H11 | 61.4° | 180.0° |
CBC | CBD | CAA | H12 | 178.6° | 60.0° |
CBC | CBD | CAB | H13 | 48.7° | 60.0° |
CBC | CBD | CAB | H14 | 71.3° | 180.0° |
CBC | CBD | CAB | H15 | 168.7° | 60.0° |
CBC | CBD | CAS | H16 | 174.9° | 171.2° |
CBC | CBD | CAS | H17 | 63.8° | 69.5° |
CAR | CAY | CAX | CBC | 4.8° | 19.4° |
CAR | CAY | CAX | CBB | 170.5° | 179.3° |
CAR | CAY | CBB | CAL | 55.1° | 114.6° |
CAR | CAY | CAX | CAH | 179.2° | 160.5° |
CAR | CAY | CBB | CAM | 115.9° | 65.0° |
CAY | CAR | CAS | H16 | 179.4° | 155.7° |
CAY | CAR | CAS | H17 | 58.2° | 84.9° |
CAG | CBC | CAX | CAY | 172.1° | 179.9° |
CBC | CAG | CAF | H9 | 180.0° | 179.9° |
CAG | CBC | CAX | CAH | 13.2° | 0.2° |
CBC | CAG | CAF | CAV | 12.3° | 0.0° |
CBC | CAG | CAF | H8 | 167.7° | 179.9° |
CBC | CAX | CAY | CAH | 174.4° | 179.9° |
CBC | CAX | CAY | CBB | 165.7° | 161.3° |
CAX | CBC | CAG | CAF | 16.5° | 0.2° |
CBC | CAX | CAH | CAV | 6.6° | 0.0° |
CBC | CAX | CAH | H7 | 173.4° | 179.9° |
CAX | CBC | CAG | H9 | 163.5° | 179.9° |
CAX | CAY | CBB | CAL | 133.7° | 66.1° |
CAX | CAY | CBB | CAM | 55.2° | 114.3° |
CAY | CAX | CAH | CAV | 178.7° | 179.9° |
CAY | CAX | CAH | H7 | 1.3° | 0.1° |
CAX | CAY | CAR | H18 | 147.9° | 179.8° |
CAY | CBB | CAL | CAM | 171.0° | 179.7° |
CAY | CBB | CAL | CAJ | 176.6° | 180.0° |
CBB | CAY | CAX | CAH | 8.7° | 18.8° |
CAY | CBB | CAM | CAK | 175.3° | 179.7° |
CBB | CAY | CAR | H18 | 23.8° | 0.8° |
CAY | CBB | CAL | H21 | 3.4° | 0.1° |
CAY | CBB | CAM | H25 | 4.6° | 0.1° |
CBB | CAL | CAJ | H21 | 180.0° | 179.9° |
CBB | CAL | CAJ | CAI | 4.6° | 0.0° |
CAL | CBB | CAM | CAK | 3.9° | 0.6° |
CBB | CAL | CAJ | H22 | 175.4° | 180.0° |
CAL | CBB | CAM | H25 | 176.1° | 179.7° |
CAJ | CAL | CBB | CAM | 5.6° | 0.3° |
CAL | CAJ | CAI | H22 | 180.0° | 180.0° |
CAL | CAJ | CAI | CAK | 1.6° | 0.0° |
CAL | CAJ | CAI | H23 | 178.4° | 180.0° |
CAG | CAF | CAV | H8 | 180.0° | 179.9° |
CAG | CAF | CAV | CAH | 5.3° | 0.2° |
CAG | CAF | CAV | CAW | 174.8° | 179.9° |
CAX | CAH | CAV | CAF | 2.7° | 0.2° |
CAX | CAH | CAV | H7 | 180.0° | 180.0° |
CAX | CAH | CAV | CAW | 177.3° | 180.0° |
CBB | CAM | CAK | H25 | 180.0° | 179.6° |
CBB | CAM | CAK | CAI | 0.9° | 0.6° |
CAM | CBB | CAL | H21 | 174.4° | 179.8° |
CBB | CAM | CAK | H24 | 179.1° | 179.7° |
CAJ | CAI | CAK | CAM | 0.3° | 0.3° |
CAJ | CAI | CAK | H23 | 180.0° | 180.0° |
CAI | CAJ | CAL | H21 | 175.4° | 179.9° |
CAJ | CAI | CAK | H24 | 179.7° | 180.0° |
CAM | CAK | CAI | H24 | 180.0° | 179.7° |
CAM | CAK | CAI | H23 | 179.7° | 179.7° |
CAF | CAV | CAH | CAW | 179.9° | 179.7° |
CAF | CAV | CAW | NAT | 4.4° | 0.3° |
CAF | CAV | CAW | OAD | 178.6° | 179.7° |
CAF | CAV | CAH | H7 | 177.2° | 179.8° |
CAV | CAF | CAG | H9 | 167.7° | 180.0° |
CAH | CAV | CAW | NAT | 175.5° | 179.9° |
CAH | CAV | CAW | OAD | 1.5° | 0.0° |
CAH | CAV | CAF | H8 | 174.8° | 179.8° |
CAK | CAI | CAJ | H22 | 178.4° | 180.0° |
CAI | CAK | CAM | H25 | 179.1° | 179.7° |
CAV | CAW | NAT | OAD | 176.8° | 180.0° |
CAV | CAW | NAT | CAZ | 170.6° | 175.4° |
CAV | CAW | NAT | H6 | 9.4° | 4.7° |
CAW | CAV | CAH | H7 | 2.7° | 0.0° |
CAW | CAV | CAF | H8 | 5.2° | 0.1° |
CAW | NAT | CAZ | H6 | 180.0° | 179.9° |
CAW | NAT | CAZ | CAO | 176.5° | 145.0° |
CAW | NAT | CAZ | CAN | 12.2° | 35.6° |
OAD | CAW | NAT | CAZ | 12.6° | 4.5° |
OAD | CAW | NAT | H6 | 167.4° | 175.3° |
NAT | CAZ | CAO | CAN | 171.8° | 179.4° |
NAT | CAZ | CAO | CAQ | 173.1° | 179.9° |
NAT | CAZ | CAN | CAP | 173.7° | 180.0° |
NAT | CAZ | CAN | H1 | 6.3° | 0.3° |
NAT | CAZ | CAO | H5 | 6.9° | 0.3° |
CAZ | CAO | CAQ | H5 | 180.0° | 179.6° |
CAO | CAZ | CAN | CAP | 2.3° | 0.6° |
CAZ | CAO | CAQ | CBA | 0.6° | 0.4° |
CAO | CAZ | CAN | H1 | 177.7° | 179.7° |
CAZ | CAO | CAQ | H4 | 179.4° | 179.7° |
CAO | CAZ | NAT | H6 | 3.5° | 35.2° |
CAN | CAZ | CAO | CAQ | 1.3° | 0.6° |
CAZ | CAN | CAP | H1 | 180.0° | 179.7° |
CAZ | CAN | CAP | CBA | 1.6° | 0.3° |
CAZ | CAN | CAP | H2 | 178.4° | 179.7° |
CAN | CAZ | CAO | H5 | 178.8° | 179.7° |
CAN | CAZ | NAT | H6 | 167.8° | 144.3° |
CAO | CAQ | CBA | H4 | 180.0° | 179.9° |
CAO | CAQ | CBA | CAP | 1.4° | 0.0° |
CAO | CAQ | CBA | CAU | 178.6° | 179.9° |
CAN | CAP | CBA | CAQ | 0.3° | 0.0° |
CAN | CAP | CBA | H2 | 180.0° | 180.0° |
CAN | CAP | CBA | CAU | 177.5° | 180.0° |
CAQ | CBA | CAP | CAU | 177.2° | 180.0° |
CAQ | CBA | CAU | OAE | 9.3° | 180.0° |
CAQ | CBA | CAU | OAC | 161.3° | 0.0° |
CAQ | CBA | CAP | H2 | 179.7° | 180.0° |
CBA | CAQ | CAO | H5 | 179.3° | 180.0° |
CAP | CBA | CAU | OAE | 173.6° | 0.1° |
CAP | CBA | CAU | OAC | 15.7° | 180.0° |
CBA | CAP | CAN | H1 | 178.4° | 180.0° |
CAP | CBA | CAQ | H4 | 178.7° | 179.9° |
CBA | CAU | OAE | OAC | 170.8° | 179.9° |
CAU | CBA | CAP | H2 | 2.5° | 0.0° |
CBA | CAU | OAC | H3 | 171.2° | 180.0° |
CAU | CBA | CAQ | H4 | 1.5° | 0.0° |
OAE | CAU | OAC | H3 | 0.0° | 0.1° |
H1 | CAN | CAP | H2 | 1.6° | 0.0° |
H4 | CAQ | CAO | H5 | 0.6° | 0.1° |
H8 | CAF | CAG | H9 | 12.3° | 0.0° |
H10 | CAA | H11 | H12 | 120.0° | 120.0° |
H13 | CAB | H14 | H15 | 120.0° | 120.1° |
H16 | CAS | CAR | H18 | 0.6° | 23.9° |
H17 | CAS | CAR | H18 | 121.8° | 95.5° |
H21 | CAL | CAJ | H22 | 4.6° | 0.1° |
H22 | CAJ | CAI | H23 | 1.6° | 0.0° |
H23 | CAI | CAK | H24 | 0.3° | 0.0° |
H24 | CAK | CAM | H25 | 1.0° | 0.0° |