IRE
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAO | CAL | sing | 1.53Å | 1.54Å | |
CAO | NBE | sing | 1.47Å | 1.50Å | |
CAO | HAO1 | sing | 1.09Å | 1.10Å | |
CAO | HAO2 | sing | 1.09Å | 1.10Å | |
CAL | OAU | sing | 1.43Å | 1.47Å | |
CAL | HAL1 | sing | 1.09Å | 1.10Å | |
CAL | HAL2 | sing | 1.09Å | 1.10Å | |
OAU | CAM | sing | 1.43Å | 1.47Å | |
CAM | CAP | sing | 1.53Å | 1.54Å | |
CAM | HAM1 | sing | 1.09Å | 1.10Å | |
CAM | HAM2 | sing | 1.09Å | 1.10Å | |
CAP | NBE | sing | 1.47Å | 1.50Å | |
CAP | HAP1 | sing | 1.09Å | 1.10Å | |
CAP | HAP2 | sing | 1.09Å | 1.10Å | |
NBE | CAN | sing | 1.47Å | 1.48Å | |
CAN | CAJ | sing | 1.53Å | 1.54Å | |
CAN | HAN1 | sing | 1.09Å | 1.10Å | |
CAN | HAN2 | sing | 1.09Å | 1.10Å | |
CAJ | CAK | sing | 1.53Å | 1.55Å | |
CAJ | HAJ1 | sing | 1.09Å | 1.10Å | |
CAJ | HAJ2 | sing | 1.09Å | 1.10Å | |
CAK | OAV | sing | 1.43Å | 1.47Å | |
CAK | HAK1 | sing | 1.09Å | 1.10Å | |
CAK | HAK2 | sing | 1.09Å | 1.10Å | |
OAV | CBA | sing | 1.36Å | 1.38Å | |
CBA | CAZ | doub | 1.40Å | 1.39Å | Aromatic |
CBA | CAI | sing | 1.37Å | 1.40Å | Aromatic |
CAZ | CAH | sing | 1.38Å | 1.40Å | Aromatic |
CAZ | OAT | sing | 1.36Å | 1.38Å | |
CAH | C4 | doub | 1.40Å | 1.39Å | Aromatic |
CAH | HAH | sing | 1.08Å | 1.08Å | |
OAT | CAA | sing | 1.43Å | 1.44Å | |
CAA | HAA1 | sing | 1.09Å | 1.10Å | |
CAA | HAA2 | sing | 1.09Å | 1.10Å | |
CAA | HAA3 | sing | 1.09Å | 1.10Å | |
CAI | C5 | doub | 1.40Å | 1.39Å | Aromatic |
CAI | HAI | sing | 1.08Å | 1.08Å | |
C5 | C4 | sing | 1.42Å | 1.38Å | Aromatic |
C5 | C6 | sing | 1.42Å | 1.39Å | Aromatic |
C4 | N3 | sing | 1.34Å | 1.34Å | Aromatic |
N3 | C2 | doub | 1.31Å | 1.33Å | Aromatic |
C2 | N1 | sing | 1.32Å | 1.31Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.08Å | |
N1 | C6 | doub | 1.33Å | 1.35Å | Aromatic |
C6 | NAS | sing | 1.38Å | 1.33Å | |
NAS | CAY | sing | 1.40Å | 1.33Å | |
CAY | CAG | doub | 1.39Å | 1.39Å | Aromatic |
CAY | CAE | sing | 1.39Å | 1.39Å | Aromatic |
CAG | CAX | sing | 1.38Å | 1.38Å | Aromatic |
CAG | HAG | sing | 1.08Å | 1.08Å | |
CAX | CL | sing | 1.74Å | 1.72Å | |
CAX | CAW | doub | 1.39Å | 1.39Å | Aromatic |
CAW | FAB | sing | 1.35Å | 1.35Å | |
CAW | CAD | sing | 1.38Å | 1.40Å | Aromatic |
CAD | CAE | doub | 1.38Å | 1.40Å | Aromatic |
CAD | HAD | sing | 1.08Å | 1.08Å | |
CAE | HAE | sing | 1.08Å | 1.08Å | |
NAS | H1 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAL | CAO | NBE | 112.7° | 109.2° |
CAL | CAO | HAO1 | 108.7° | 109.5° |
CAL | CAO | HAO2 | 108.7° | 109.5° |
CAO | CAL | OAU | 108.2° | 109.3° |
CAO | CAL | HAL1 | 109.8° | 109.5° |
CAO | CAL | HAL2 | 109.8° | 109.5° |
NBE | CAO | HAO1 | 108.7° | 109.4° |
NBE | CAO | HAO2 | 108.7° | 109.5° |
CAO | NBE | CAP | 117.8° | 110.7° |
CAO | NBE | CAN | 106.1° | 111.0° |
HAO1 | CAO | HAO2 | 109.5° | 109.6° |
OAU | CAL | HAL1 | 109.8° | 109.5° |
OAU | CAL | HAL2 | 109.8° | 109.5° |
CAL | OAU | CAM | 112.9° | 113.7° |
HAL1 | CAL | HAL2 | 109.5° | 109.5° |
OAU | CAM | CAP | 112.8° | 109.3° |
OAU | CAM | HAM1 | 108.7° | 109.5° |
OAU | CAM | HAM2 | 108.6° | 109.5° |
CAP | CAM | HAM1 | 108.6° | 109.5° |
CAP | CAM | HAM2 | 108.6° | 109.5° |
CAM | CAP | NBE | 113.2° | 109.3° |
CAM | CAP | HAP1 | 108.5° | 109.5° |
CAM | CAP | HAP2 | 108.5° | 109.5° |
HAM1 | CAM | HAM2 | 109.5° | 109.6° |
NBE | CAP | HAP1 | 108.5° | 109.5° |
NBE | CAP | HAP2 | 108.5° | 109.5° |
CAP | NBE | CAN | 106.6° | 111.0° |
HAP1 | CAP | HAP2 | 109.5° | 109.5° |
NBE | CAN | CAJ | 112.5° | 109.5° |
NBE | CAN | HAN1 | 108.7° | 109.4° |
NBE | CAN | HAN2 | 108.7° | 109.5° |
CAJ | CAN | HAN1 | 108.7° | 109.5° |
CAJ | CAN | HAN2 | 108.7° | 109.5° |
CAN | CAJ | CAK | 109.9° | 109.5° |
CAN | CAJ | HAJ1 | 109.4° | 109.5° |
CAN | CAJ | HAJ2 | 109.3° | 109.4° |
HAN1 | CAN | HAN2 | 109.5° | 109.5° |
CAK | CAJ | HAJ1 | 109.4° | 109.5° |
CAK | CAJ | HAJ2 | 109.4° | 109.5° |
CAJ | CAK | OAV | 115.3° | 109.5° |
CAJ | CAK | HAK1 | 108.0° | 109.5° |
CAJ | CAK | HAK2 | 108.0° | 109.5° |
HAJ1 | CAJ | HAJ2 | 109.5° | 109.5° |
OAV | CAK | HAK1 | 108.0° | 109.4° |
OAV | CAK | HAK2 | 108.0° | 109.5° |
CAK | OAV | CBA | 116.1° | 117.0° |
HAK1 | CAK | HAK2 | 109.5° | 109.5° |
OAV | CBA | CAZ | 117.6° | 119.6° |
OAV | CBA | CAI | 122.4° | 119.6° |
CAZ | CBA | CAI | 119.9° | 120.7° |
CBA | CAZ | CAH | 118.9° | 120.7° |
CBA | CAZ | OAT | 118.8° | 119.7° |
CBA | CAI | C5 | 120.7° | 119.7° |
CBA | CAI | HAI | 119.7° | 120.1° |
CAH | CAZ | OAT | 122.3° | 119.6° |
CAZ | CAH | C4 | 120.7° | 119.5° |
CAZ | CAH | HAH | 119.7° | 120.2° |
CAZ | OAT | CAA | 116.7° | 117.0° |
C4 | CAH | HAH | 119.6° | 120.3° |
CAH | C4 | C5 | 120.5° | 119.5° |
CAH | C4 | N3 | 120.6° | 121.8° |
OAT | CAA | HAA1 | 109.5° | 109.5° |
OAT | CAA | HAA2 | 109.4° | 109.4° |
OAT | CAA | HAA3 | 109.4° | 109.5° |
HAA1 | CAA | HAA2 | 109.5° | 109.4° |
HAA1 | CAA | HAA3 | 109.5° | 109.5° |
HAA2 | CAA | HAA3 | 109.5° | 109.5° |
C5 | CAI | HAI | 119.7° | 120.2° |
CAI | C5 | C4 | 119.3° | 119.9° |
CAI | C5 | C6 | 123.3° | 121.9° |
C4 | C5 | C6 | 117.4° | 118.2° |
C5 | C4 | N3 | 118.9° | 118.7° |
C5 | C6 | N1 | 120.3° | 118.2° |
C5 | C6 | NAS | 120.5° | 120.9° |
C4 | N3 | C2 | 122.4° | 120.4° |
N3 | C2 | N1 | 120.4° | 123.0° |
N3 | C2 | H2 | 119.8° | 118.5° |
N1 | C2 | H2 | 119.8° | 118.5° |
C2 | N1 | C6 | 120.6° | 121.5° |
N1 | C6 | NAS | 119.1° | 120.9° |
C6 | NAS | CAY | 122.2° | 119.9° |
C6 | NAS | H1 | 118.9° | 120.0° |
NAS | CAY | CAG | 119.2° | 120.1° |
NAS | CAY | CAE | 121.1° | 120.0° |
CAY | NAS | H1 | 118.9° | 120.0° |
CAG | CAY | CAE | 119.6° | 119.9° |
CAY | CAG | CAX | 120.3° | 120.0° |
CAY | CAG | HAG | 119.8° | 120.0° |
CAY | CAE | CAD | 119.9° | 120.0° |
CAY | CAE | HAE | 120.0° | 120.0° |
CAX | CAG | HAG | 119.9° | 120.1° |
CAG | CAX | CL | 118.7° | 120.0° |
CAG | CAX | CAW | 120.8° | 120.0° |
CL | CAX | CAW | 120.5° | 120.0° |
CAX | CAW | FAB | 119.2° | 120.0° |
CAX | CAW | CAD | 119.3° | 120.1° |
FAB | CAW | CAD | 121.5° | 119.9° |
CAW | CAD | CAE | 120.1° | 120.0° |
CAW | CAD | HAD | 120.0° | 120.0° |
CAE | CAD | HAD | 120.0° | 120.0° |
CAD | CAE | HAE | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAL | CAO | NBE | HAO1 | 120.5° | 119.9° |
CAL | CAO | NBE | HAO2 | 120.5° | 119.9° |
CAL | CAO | HAO1 | HAO2 | 118.6° | 120.1° |
CAO | CAL | OAU | HAL1 | 119.8° | 119.9° |
CAO | CAL | OAU | HAL2 | 119.8° | 120.0° |
CAO | CAL | HAL1 | HAL2 | 120.6° | 120.1° |
CAO | CAL | OAU | CAM | 63.4° | 58.7° |
CAL | CAO | NBE | CAP | 41.3° | 58.6° |
CAL | CAO | NBE | CAN | 160.6° | 177.6° |
NBE | CAO | HAO1 | HAO2 | 118.5° | 120.2° |
NBE | CAO | CAL | OAU | 53.6° | 56.9° |
NBE | CAO | CAL | HAL1 | 173.4° | 176.8° |
NBE | CAO | CAL | HAL2 | 66.2° | 63.1° |
CAO | NBE | CAP | CAM | 34.2° | 58.6° |
CAO | NBE | CAP | CAN | 119.0° | 123.7° |
CAO | NBE | CAP | HAP1 | 86.4° | 61.3° |
CAO | NBE | CAP | HAP2 | 154.7° | 178.6° |
CAO | NBE | CAN | CAJ | 118.4° | 170.0° |
CAO | NBE | CAN | HAN1 | 2.1° | 50.1° |
CAO | NBE | CAN | HAN2 | 121.2° | 69.9° |
HAO1 | CAO | CAL | OAU | 174.1° | 176.7° |
HAO1 | CAO | CAL | HAL1 | 66.2° | 63.3° |
HAO1 | CAO | CAL | HAL2 | 54.3° | 56.8° |
HAO1 | CAO | NBE | CAP | 161.8° | 178.5° |
HAO1 | CAO | NBE | CAN | 78.9° | 57.8° |
HAO2 | CAO | CAL | OAU | 66.9° | 63.0° |
HAO2 | CAO | CAL | HAL1 | 52.9° | 56.9° |
HAO2 | CAO | CAL | HAL2 | 173.3° | 177.0° |
HAO2 | CAO | NBE | CAP | 79.1° | 61.3° |
HAO2 | CAO | NBE | CAN | 40.1° | 62.4° |
OAU | CAL | HAL1 | HAL2 | 120.6° | 120.1° |
CAL | OAU | CAM | CAP | 57.8° | 58.6° |
CAL | OAU | CAM | HAM1 | 178.3° | 178.6° |
CAL | OAU | CAM | HAM2 | 62.6° | 61.2° |
HAL1 | CAL | OAU | CAM | 176.8° | 178.6° |
HAL2 | CAL | OAU | CAM | 56.4° | 61.3° |
OAU | CAM | CAP | HAM1 | 120.5° | 119.9° |
OAU | CAM | CAP | HAM2 | 120.5° | 119.9° |
OAU | CAM | HAM1 | HAM2 | 118.5° | 120.1° |
OAU | CAM | CAP | NBE | 40.8° | 56.8° |
OAU | CAM | CAP | HAP1 | 79.7° | 63.1° |
OAU | CAM | CAP | HAP2 | 161.4° | 176.8° |
CAP | CAM | HAM1 | HAM2 | 118.5° | 120.1° |
CAM | CAP | NBE | HAP1 | 120.6° | 119.9° |
CAM | CAP | NBE | HAP2 | 120.6° | 120.0° |
CAM | CAP | HAP1 | HAP2 | 118.3° | 120.1° |
CAM | CAP | NBE | CAN | 153.2° | 177.6° |
HAM1 | CAM | CAP | NBE | 161.3° | 176.8° |
HAM1 | CAM | CAP | HAP1 | 40.8° | 56.8° |
HAM1 | CAM | CAP | HAP2 | 78.1° | 63.3° |
HAM2 | CAM | CAP | NBE | 79.7° | 63.1° |
HAM2 | CAM | CAP | HAP1 | 159.8° | 177.0° |
HAM2 | CAM | CAP | HAP2 | 40.9° | 56.9° |
NBE | CAP | HAP1 | HAP2 | 118.3° | 120.1° |
CAP | NBE | CAN | CAJ | 115.3° | 66.4° |
CAP | NBE | CAN | HAN1 | 124.3° | 173.6° |
CAP | NBE | CAN | HAN2 | 5.2° | 53.7° |
HAP1 | CAP | NBE | CAN | 32.6° | 62.4° |
HAP2 | CAP | NBE | CAN | 86.3° | 57.7° |
NBE | CAN | CAJ | HAN1 | 120.4° | 120.0° |
NBE | CAN | CAJ | HAN2 | 120.4° | 120.0° |
NBE | CAN | HAN1 | HAN2 | 118.6° | 120.0° |
NBE | CAN | CAJ | CAK | 169.6° | 180.0° |
NBE | CAN | CAJ | HAJ1 | 49.5° | 60.0° |
NBE | CAN | CAJ | HAJ2 | 70.4° | 60.0° |
CAJ | CAN | HAN1 | HAN2 | 118.6° | 120.0° |
CAN | CAJ | CAK | HAJ1 | 120.1° | 120.0° |
CAN | CAJ | CAK | HAJ2 | 120.0° | 120.0° |
CAN | CAJ | HAJ1 | HAJ2 | 119.8° | 120.0° |
CAN | CAJ | CAK | OAV | 89.2° | 180.0° |
CAN | CAJ | CAK | HAK1 | 31.6° | 60.0° |
CAN | CAJ | CAK | HAK2 | 150.0° | 60.0° |
HAN1 | CAN | CAJ | CAK | 70.0° | 60.0° |
HAN1 | CAN | CAJ | HAJ1 | 169.9° | 180.0° |
HAN1 | CAN | CAJ | HAJ2 | 50.1° | 60.0° |
HAN2 | CAN | CAJ | CAK | 49.1° | 60.0° |
HAN2 | CAN | CAJ | HAJ1 | 70.9° | 60.0° |
HAN2 | CAN | CAJ | HAJ2 | 169.2° | 180.0° |
CAK | CAJ | HAJ1 | HAJ2 | 119.8° | 120.0° |
CAJ | CAK | OAV | HAK1 | 120.8° | 120.0° |
CAJ | CAK | OAV | HAK2 | 120.8° | 120.0° |
CAJ | CAK | HAK1 | HAK2 | 117.4° | 120.0° |
CAJ | CAK | OAV | CBA | 148.7° | 180.0° |
HAJ1 | CAJ | CAK | OAV | 150.7° | 60.0° |
HAJ1 | CAJ | CAK | HAK1 | 88.4° | 180.0° |
HAJ1 | CAJ | CAK | HAK2 | 29.9° | 60.0° |
HAJ2 | CAJ | CAK | OAV | 30.8° | 60.0° |
HAJ2 | CAJ | CAK | HAK1 | 151.7° | 59.9° |
HAJ2 | CAJ | CAK | HAK2 | 90.0° | 180.0° |
OAV | CAK | HAK1 | HAK2 | 117.4° | 120.0° |
CAK | OAV | CBA | CAZ | 141.3° | 180.0° |
CAK | OAV | CBA | CAI | 40.0° | 0.3° |
HAK1 | CAK | OAV | CBA | 90.5° | 60.0° |
HAK2 | CAK | OAV | CBA | 27.8° | 60.0° |
OAV | CBA | CAZ | CAI | 178.7° | 179.7° |
OAV | CBA | CAZ | CAH | 179.7° | 179.9° |
OAV | CBA | CAZ | OAT | 1.2° | 0.1° |
OAV | CBA | CAI | C5 | 179.3° | 180.0° |
OAV | CBA | CAI | HAI | 0.7° | 0.0° |
CBA | CAZ | CAH | OAT | 179.1° | 179.9° |
CBA | CAZ | CAH | C4 | 0.7° | 0.1° |
CBA | CAZ | CAH | HAH | 179.3° | 180.0° |
CBA | CAZ | OAT | CAA | 139.2° | 180.0° |
CAZ | CBA | CAI | C5 | 0.7° | 0.3° |
CAZ | CBA | CAI | HAI | 179.3° | 179.7° |
CAI | CBA | CAZ | CAH | 1.0° | 0.3° |
CAI | CBA | CAZ | OAT | 179.9° | 179.8° |
CBA | CAI | C5 | HAI | 180.0° | 180.0° |
CBA | CAI | C5 | C4 | 0.1° | 0.1° |
CBA | CAI | C5 | C6 | 179.3° | 180.0° |
CAZ | CAH | C4 | HAH | 180.0° | 179.9° |
CAH | CAZ | OAT | CAA | 41.7° | 0.1° |
CAZ | CAH | C4 | C5 | 0.1° | 0.1° |
CAZ | CAH | C4 | N3 | 179.6° | 180.0° |
OAT | CAZ | CAH | C4 | 179.8° | 180.0° |
OAT | CAZ | CAH | HAH | 0.2° | 0.1° |
CAZ | OAT | CAA | HAA1 | 180.0° | 59.9° |
CAZ | OAT | CAA | HAA2 | 60.0° | 60.0° |
CAZ | OAT | CAA | HAA3 | 60.0° | 180.0° |
CAH | C4 | C5 | CAI | 0.2° | 0.2° |
CAH | C4 | C5 | N3 | 179.7° | 179.9° |
CAH | C4 | C5 | C6 | 179.6° | 179.8° |
CAH | C4 | N3 | C2 | 179.4° | 179.9° |
HAH | CAH | C4 | C5 | 179.9° | 179.7° |
HAH | CAH | C4 | N3 | 0.4° | 0.1° |
OAT | CAA | HAA1 | HAA2 | 120.0° | 119.9° |
OAT | CAA | HAA1 | HAA3 | 120.0° | 120.1° |
OAT | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
HAA1 | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
CAI | C5 | C4 | C6 | 179.4° | 179.9° |
CAI | C5 | C4 | N3 | 179.9° | 180.0° |
CAI | C5 | C6 | N1 | 179.7° | 179.4° |
CAI | C5 | C6 | NAS | 0.6° | 0.0° |
HAI | CAI | C5 | C4 | 179.9° | 179.9° |
HAI | CAI | C5 | C6 | 0.7° | 0.0° |
C5 | C4 | N3 | C2 | 0.9° | 0.2° |
C4 | C5 | C6 | N1 | 0.3° | 0.6° |
C4 | C5 | C6 | NAS | 178.7° | 179.9° |
C6 | C5 | C4 | N3 | 0.7° | 0.1° |
C5 | C6 | N1 | C2 | 0.1° | 0.9° |
C5 | C6 | N1 | NAS | 179.0° | 179.5° |
C5 | C6 | NAS | CAY | 173.3° | 174.2° |
C5 | C6 | NAS | H1 | 6.7° | 5.8° |
C4 | N3 | C2 | N1 | 0.6° | 0.0° |
C4 | N3 | C2 | H2 | 179.4° | 180.0° |
N3 | C2 | N1 | H2 | 180.0° | 179.9° |
N3 | C2 | N1 | C6 | 0.2° | 0.5° |
C2 | N1 | C6 | NAS | 179.0° | 179.7° |
H2 | C2 | N1 | C6 | 179.8° | 179.4° |
N1 | C6 | NAS | CAY | 7.6° | 6.4° |
N1 | C6 | NAS | H1 | 172.4° | 173.6° |
C6 | NAS | CAY | H1 | 180.0° | 180.0° |
C6 | NAS | CAY | CAG | 55.2° | 34.5° |
C6 | NAS | CAY | CAE | 126.4° | 145.7° |
NAS | CAY | CAG | CAE | 178.4° | 179.8° |
NAS | CAY | CAG | CAX | 178.9° | 180.0° |
NAS | CAY | CAG | HAG | 1.0° | 0.0° |
NAS | CAY | CAE | CAD | 179.1° | 179.8° |
NAS | CAY | CAE | HAE | 1.0° | 0.1° |
CAY | CAG | CAX | HAG | 180.0° | 180.0° |
CAY | CAG | CAX | CL | 179.8° | 180.0° |
CAY | CAG | CAX | CAW | 0.1° | 0.0° |
CAG | CAY | CAE | CAD | 0.7° | 0.4° |
CAG | CAY | CAE | HAE | 179.3° | 179.7° |
CAG | CAY | NAS | H1 | 124.8° | 145.5° |
CAE | CAY | CAG | CAX | 0.5° | 0.2° |
CAE | CAY | CAG | HAG | 179.4° | 179.8° |
CAY | CAE | CAD | CAW | 0.4° | 0.4° |
CAY | CAE | CAD | HAE | 180.0° | 179.9° |
CAY | CAE | CAD | HAD | 179.6° | 179.8° |
CAE | CAY | NAS | H1 | 53.6° | 34.3° |
CAG | CAX | CL | CAW | 179.9° | 180.0° |
CAG | CAX | CAW | FAB | 180.0° | 179.9° |
CAG | CAX | CAW | CAD | 0.2° | 0.0° |
HAG | CAG | CAX | CL | 0.2° | 0.0° |
HAG | CAG | CAX | CAW | 179.9° | 180.0° |
CL | CAX | CAW | FAB | 0.1° | 0.0° |
CL | CAX | CAW | CAD | 179.9° | 180.0° |
CAX | CAW | FAB | CAD | 179.8° | 179.9° |
CAX | CAW | CAD | CAE | 0.0° | 0.2° |
CAX | CAW | CAD | HAD | 180.0° | 180.0° |
FAB | CAW | CAD | CAE | 179.8° | 179.8° |
FAB | CAW | CAD | HAD | 0.2° | 0.1° |
CAW | CAD | CAE | HAD | 180.0° | 179.8° |
CAW | CAD | CAE | HAE | 179.6° | 179.7° |
HAD | CAD | CAE | HAE | 0.4° | 0.1° |