78S
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
OAS | CAA | sing | 1.43Å | 1.43Å | |
OAS | PBB | sing | 1.61Å | 1.61Å | |
OAH | PBB | doub | 1.48Å | 1.48Å | |
PBB | OAT | sing | 1.61Å | 1.61Å | |
PBB | OAV | sing | 1.61Å | 1.61Å | |
OAT | CAB | sing | 1.43Å | 1.43Å | |
OAV | CAR | sing | 1.43Å | 1.43Å | |
CAR | CBA | sing | 1.53Å | 1.53Å | |
CBA | OAU | sing | 1.43Å | 1.43Å | |
CBA | CAZ | sing | 1.51Å | 1.53Å | |
OAU | CAO | sing | 1.43Å | 1.43Å | |
CAZ | OAI | doub | 1.21Å | 1.25Å | |
CAZ | OAG | sing | 1.34Å | 1.25Å | |
CAO | CAL | sing | 1.51Å | 1.53Å | |
CAE | CAX | sing | 1.51Å | 1.53Å | |
CAQ | CAY | sing | 1.51Å | 1.53Å | |
CAQ | CAN | sing | 1.53Å | 1.53Å | |
CAL | CAY | doub | 1.31Å | 1.53Å | |
CAY | CAF | sing | 1.51Å | 1.53Å | |
CAN | CAK | sing | 1.51Å | 1.53Å | |
CAX | CAK | doub | 1.31Å | 1.53Å | |
CAX | CAP | sing | 1.51Å | 1.53Å | |
CAJ | CAM | sing | 1.51Å | 1.53Å | |
CAJ | CAW | doub | 1.31Å | 1.53Å | |
CAM | CAP | sing | 1.53Å | 1.53Å | |
CAD | CAW | sing | 1.51Å | 1.53Å | |
CAW | CAC | sing | 1.51Å | 1.53Å | |
CAC | H1 | sing | 1.09Å | 1.10Å | |
CAC | H2 | sing | 1.09Å | 1.10Å | |
CAC | H3 | sing | 1.09Å | 1.10Å | |
CAD | H4 | sing | 1.09Å | 1.10Å | |
CAD | H5 | sing | 1.09Å | 1.10Å | |
CAD | H6 | sing | 1.09Å | 1.10Å | |
CAJ | H7 | sing | 1.08Å | 1.08Å | |
CAM | H8 | sing | 1.09Å | 1.10Å | |
CAM | H9 | sing | 1.09Å | 1.10Å | |
CAP | H10 | sing | 1.09Å | 1.10Å | |
CAP | H11 | sing | 1.09Å | 1.10Å | |
CAE | H12 | sing | 1.09Å | 1.10Å | |
CAE | H13 | sing | 1.09Å | 1.10Å | |
CAE | H14 | sing | 1.09Å | 1.10Å | |
CAK | H15 | sing | 1.08Å | 1.08Å | |
CAN | H16 | sing | 1.09Å | 1.10Å | |
CAN | H17 | sing | 1.09Å | 1.10Å | |
CAQ | H18 | sing | 1.09Å | 1.10Å | |
CAQ | H19 | sing | 1.09Å | 1.10Å | |
CAF | H20 | sing | 1.09Å | 1.10Å | |
CAF | H21 | sing | 1.09Å | 1.10Å | |
CAF | H22 | sing | 1.09Å | 1.10Å | |
CAL | H23 | sing | 1.08Å | 1.08Å | |
CAO | H24 | sing | 1.09Å | 1.10Å | |
CAO | H25 | sing | 1.09Å | 1.10Å | |
CBA | H26 | sing | 1.09Å | 1.10Å | |
OAG | H27 | sing | 0.97Å | 0.95Å | |
CAR | H28 | sing | 1.09Å | 1.10Å | |
CAR | H29 | sing | 1.09Å | 1.10Å | |
CAB | H30 | sing | 1.09Å | 1.10Å | |
CAB | H31 | sing | 1.09Å | 1.10Å | |
CAB | H32 | sing | 1.09Å | 1.10Å | |
CAA | H33 | sing | 1.09Å | 1.10Å | |
CAA | H34 | sing | 1.09Å | 1.10Å | |
CAA | H35 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAA | OAS | PBB | 120.7° | 123.0° |
OAS | CAA | H33 | 109.5° | 109.5° |
OAS | CAA | H34 | 109.5° | 109.5° |
OAS | CAA | H35 | 109.5° | 109.5° |
OAS | PBB | OAH | 113.4° | 109.4° |
OAS | PBB | OAT | 106.6° | 109.5° |
OAS | PBB | OAV | 105.9° | 109.5° |
OAH | PBB | OAT | 112.1° | 109.5° |
OAH | PBB | OAV | 112.6° | 109.5° |
OAT | PBB | OAV | 105.8° | 109.5° |
PBB | OAT | CAB | 120.7° | 123.0° |
PBB | OAV | CAR | 120.5° | 123.0° |
OAT | CAB | H30 | 109.5° | 109.5° |
OAT | CAB | H31 | 109.5° | 109.5° |
OAT | CAB | H32 | 109.5° | 109.5° |
OAV | CAR | CBA | 110.1° | 109.5° |
OAV | CAR | H28 | 109.3° | 109.5° |
OAV | CAR | H29 | 109.3° | 109.5° |
CAR | CBA | OAU | 108.8° | 109.5° |
CAR | CBA | CAZ | 110.8° | 109.4° |
CAR | CBA | H26 | 108.7° | 109.5° |
CBA | CAR | H28 | 109.3° | 109.4° |
CBA | CAR | H29 | 109.3° | 109.4° |
OAU | CBA | CAZ | 109.8° | 109.4° |
CBA | OAU | CAO | 109.0° | 114.0° |
OAU | CBA | H26 | 110.1° | 109.5° |
CBA | CAZ | OAI | 116.7° | 120.0° |
CBA | CAZ | OAG | 117.1° | 120.0° |
CAZ | CBA | H26 | 108.7° | 109.5° |
OAU | CAO | CAL | 108.5° | 109.5° |
OAU | CAO | H24 | 109.7° | 109.5° |
OAU | CAO | H25 | 109.7° | 109.4° |
OAI | CAZ | OAG | 125.9° | 120.0° |
CAZ | OAG | H27 | 109.5° | 117.0° |
CAO | CAL | CAY | 115.5° | 120.0° |
CAO | CAL | H23 | 122.2° | 120.0° |
CAL | CAO | H24 | 109.7° | 109.5° |
CAL | CAO | H25 | 109.7° | 109.5° |
CAE | CAX | CAK | 120.3° | 120.0° |
CAE | CAX | CAP | 119.2° | 120.0° |
CAX | CAE | H12 | 109.5° | 109.5° |
CAX | CAE | H13 | 109.5° | 109.5° |
CAX | CAE | H14 | 109.5° | 109.5° |
CAY | CAQ | CAN | 110.6° | 109.5° |
CAQ | CAY | CAL | 120.3° | 120.0° |
CAQ | CAY | CAF | 120.8° | 120.0° |
CAY | CAQ | H18 | 109.2° | 109.5° |
CAY | CAQ | H19 | 109.2° | 109.5° |
CAQ | CAN | CAK | 111.8° | 109.5° |
CAQ | CAN | H16 | 108.9° | 109.5° |
CAQ | CAN | H17 | 108.9° | 109.5° |
CAN | CAQ | H18 | 109.2° | 109.4° |
CAN | CAQ | H19 | 109.2° | 109.4° |
CAL | CAY | CAF | 118.9° | 120.0° |
CAY | CAL | H23 | 122.2° | 120.0° |
CAY | CAF | H20 | 109.5° | 109.5° |
CAY | CAF | H21 | 109.5° | 109.4° |
CAY | CAF | H22 | 109.5° | 109.5° |
CAN | CAK | CAX | 115.2° | 120.0° |
CAN | CAK | H15 | 122.4° | 120.0° |
CAK | CAN | H16 | 108.9° | 109.5° |
CAK | CAN | H17 | 108.9° | 109.5° |
CAK | CAX | CAP | 120.4° | 120.0° |
CAX | CAK | H15 | 122.4° | 120.0° |
CAX | CAP | CAM | 108.5° | 109.4° |
CAX | CAP | H10 | 109.7° | 109.4° |
CAX | CAP | H11 | 109.7° | 109.5° |
CAM | CAJ | CAW | 115.1° | 120.1° |
CAJ | CAM | CAP | 110.7° | 109.5° |
CAM | CAJ | H7 | 122.5° | 120.0° |
CAJ | CAM | H8 | 109.2° | 109.5° |
CAJ | CAM | H9 | 109.2° | 109.5° |
CAJ | CAW | CAD | 120.0° | 120.1° |
CAJ | CAW | CAC | 120.0° | 120.0° |
CAW | CAJ | H7 | 122.4° | 120.0° |
CAP | CAM | H8 | 109.2° | 109.5° |
CAP | CAM | H9 | 109.2° | 109.4° |
CAM | CAP | H10 | 109.7° | 109.5° |
CAM | CAP | H11 | 109.7° | 109.5° |
CAD | CAW | CAC | 119.7° | 120.0° |
CAW | CAD | H4 | 109.5° | 109.4° |
CAW | CAD | H5 | 109.5° | 109.5° |
CAW | CAD | H6 | 109.5° | 109.5° |
CAW | CAC | H1 | 109.5° | 109.5° |
CAW | CAC | H2 | 109.5° | 109.5° |
CAW | CAC | H3 | 109.4° | 109.4° |
H1 | CAC | H2 | 109.4° | 109.5° |
H1 | CAC | H3 | 109.5° | 109.5° |
H2 | CAC | H3 | 109.5° | 109.4° |
H4 | CAD | H5 | 109.4° | 109.4° |
H4 | CAD | H6 | 109.5° | 109.5° |
H5 | CAD | H6 | 109.5° | 109.5° |
H8 | CAM | H9 | 109.5° | 109.4° |
H10 | CAP | H11 | 109.5° | 109.5° |
H12 | CAE | H13 | 109.5° | 109.4° |
H12 | CAE | H14 | 109.5° | 109.4° |
H13 | CAE | H14 | 109.5° | 109.5° |
H16 | CAN | H17 | 109.5° | 109.5° |
H18 | CAQ | H19 | 109.5° | 109.5° |
H20 | CAF | H21 | 109.5° | 109.5° |
H20 | CAF | H22 | 109.4° | 109.5° |
H21 | CAF | H22 | 109.5° | 109.5° |
H24 | CAO | H25 | 109.5° | 109.5° |
H28 | CAR | H29 | 109.5° | 109.5° |
H30 | CAB | H31 | 109.5° | 109.4° |
H30 | CAB | H32 | 109.4° | 109.5° |
H31 | CAB | H32 | 109.5° | 109.5° |
H33 | CAA | H34 | 109.4° | 109.5° |
H33 | CAA | H35 | 109.5° | 109.5° |
H34 | CAA | H35 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAA | OAS | PBB | OAH | 147.8° | 180.0° |
CAA | OAS | PBB | OAT | 88.5° | 60.0° |
CAA | OAS | PBB | OAV | 23.8° | 60.0° |
OAS | CAA | H33 | H34 | 120.0° | 120.0° |
OAS | CAA | H33 | H35 | 120.0° | 120.0° |
OAS | CAA | H34 | H35 | 120.0° | 120.0° |
OAS | PBB | OAH | OAT | 120.7° | 120.0° |
OAS | PBB | OAH | OAV | 120.2° | 120.0° |
OAS | PBB | OAT | OAV | 112.5° | 120.0° |
OAS | PBB | OAT | CAB | 146.3° | 65.0° |
OAS | PBB | OAV | CAR | 58.7° | 65.0° |
PBB | OAS | CAA | H33 | 180.0° | 180.0° |
PBB | OAS | CAA | H34 | 60.0° | 59.9° |
PBB | OAS | CAA | H35 | 60.0° | 60.0° |
OAH | PBB | OAT | OAV | 123.0° | 120.0° |
OAH | PBB | OAT | CAB | 89.1° | 55.0° |
OAH | PBB | OAV | CAR | 65.7° | 55.0° |
OAT | PBB | OAV | CAR | 171.6° | 175.0° |
PBB | OAT | CAB | H30 | 180.0° | 60.0° |
PBB | OAT | CAB | H31 | 60.0° | 60.0° |
PBB | OAT | CAB | H32 | 60.0° | 180.0° |
OAV | PBB | OAT | CAB | 33.9° | 175.0° |
PBB | OAV | CAR | CBA | 118.6° | 180.0° |
PBB | OAV | CAR | H28 | 1.4° | 60.0° |
PBB | OAV | CAR | H29 | 121.3° | 60.1° |
OAT | CAB | H30 | H31 | 120.0° | 120.0° |
OAT | CAB | H30 | H32 | 120.0° | 120.0° |
OAT | CAB | H31 | H32 | 120.0° | 120.0° |
OAV | CAR | CBA | H28 | 120.1° | 120.0° |
OAV | CAR | CBA | H29 | 120.1° | 120.0° |
OAV | CAR | CBA | OAU | 134.7° | 65.0° |
OAV | CAR | CBA | CAZ | 13.9° | 55.0° |
OAV | CAR | CBA | H26 | 105.4° | 175.0° |
OAV | CAR | H28 | H29 | 119.7° | 120.0° |
CAR | CBA | OAU | CAZ | 121.4° | 120.0° |
CAR | CBA | OAU | H26 | 119.0° | 120.1° |
CAR | CBA | CAZ | H26 | 119.3° | 120.0° |
CAR | CBA | OAU | CAO | 132.5° | 150.0° |
CAR | CBA | CAZ | OAI | 117.2° | 115.0° |
CAR | CBA | CAZ | OAG | 69.2° | 65.0° |
CBA | CAR | H28 | H29 | 119.7° | 120.0° |
OAU | CBA | CAZ | H26 | 120.5° | 120.0° |
OAU | CBA | CAZ | OAI | 122.6° | 5.0° |
OAU | CBA | CAZ | OAG | 51.0° | 175.0° |
CBA | OAU | CAO | CAL | 72.9° | 180.0° |
CBA | OAU | CAO | H24 | 46.9° | 60.0° |
CBA | OAU | CAO | H25 | 167.2° | 60.1° |
OAU | CBA | CAR | H28 | 105.2° | 55.0° |
OAU | CBA | CAR | H29 | 14.6° | 175.1° |
CAZ | CBA | OAU | CAO | 106.1° | 90.1° |
CBA | CAZ | OAI | OAG | 173.0° | 180.0° |
CBA | CAZ | OAG | H27 | 173.0° | 180.0° |
CAZ | CBA | CAR | H28 | 134.0° | 175.0° |
CAZ | CBA | CAR | H29 | 106.2° | 65.0° |
OAU | CAO | CAL | H24 | 119.8° | 120.0° |
OAU | CAO | CAL | H25 | 119.9° | 119.9° |
OAU | CAO | CAL | CAY | 163.7° | 133.7° |
OAU | CAO | CAL | H23 | 16.4° | 46.2° |
OAU | CAO | H24 | H25 | 120.4° | 120.0° |
CAO | OAU | CBA | H26 | 13.5° | 29.9° |
OAI | CAZ | CBA | H26 | 2.2° | 125.0° |
OAI | CAZ | OAG | H27 | 0.0° | 0.0° |
OAG | CAZ | CBA | H26 | 171.5° | 55.0° |
CAO | CAL | CAY | CAQ | 0.1° | 5.9° |
CAO | CAL | CAY | H23 | 180.0° | 180.0° |
CAO | CAL | CAY | CAF | 179.8° | 174.1° |
CAL | CAO | H24 | H25 | 120.4° | 120.0° |
CAE | CAX | CAK | CAN | 3.1° | 5.4° |
CAE | CAX | CAK | CAP | 177.5° | 180.0° |
CAE | CAX | CAP | CAM | 64.8° | 85.0° |
CAE | CAX | CAP | H10 | 175.4° | 155.0° |
CAE | CAX | CAP | H11 | 55.0° | 35.0° |
CAX | CAE | H12 | H13 | 120.0° | 120.0° |
CAX | CAE | H12 | H14 | 120.0° | 120.0° |
CAX | CAE | H13 | H14 | 120.0° | 120.1° |
CAE | CAX | CAK | H15 | 176.9° | 174.7° |
CAY | CAQ | CAN | H18 | 120.1° | 120.0° |
CAY | CAQ | CAN | H19 | 120.2° | 120.0° |
CAQ | CAY | CAL | CAF | 179.7° | 180.0° |
CAY | CAQ | CAN | CAK | 56.6° | 180.0° |
CAY | CAQ | CAN | H16 | 63.8° | 60.0° |
CAY | CAQ | CAN | H17 | 176.9° | 60.0° |
CAY | CAQ | H18 | H19 | 119.5° | 120.1° |
CAQ | CAY | CAF | H20 | 180.0° | 90.0° |
CAQ | CAY | CAF | H21 | 60.0° | 150.0° |
CAQ | CAY | CAF | H22 | 60.0° | 30.0° |
CAQ | CAY | CAL | H23 | 179.9° | 174.1° |
CAN | CAQ | CAY | CAL | 136.4° | 93.7° |
CAN | CAQ | CAY | CAF | 43.3° | 86.4° |
CAQ | CAN | CAK | H16 | 120.3° | 120.0° |
CAQ | CAN | CAK | H17 | 120.4° | 120.0° |
CAQ | CAN | CAK | CAX | 76.8° | 124.3° |
CAQ | CAN | CAK | H15 | 103.2° | 55.7° |
CAQ | CAN | H16 | H17 | 118.9° | 120.0° |
CAN | CAQ | H18 | H19 | 119.5° | 119.9° |
CAL | CAY | CAQ | H18 | 103.5° | 146.3° |
CAL | CAY | CAQ | H19 | 16.2° | 26.3° |
CAL | CAY | CAF | H20 | 0.3° | 89.9° |
CAL | CAY | CAF | H21 | 120.3° | 30.0° |
CAL | CAY | CAF | H22 | 119.7° | 150.0° |
CAY | CAL | CAO | H24 | 43.8° | 106.2° |
CAY | CAL | CAO | H25 | 76.5° | 13.8° |
CAF | CAY | CAQ | H18 | 76.9° | 33.6° |
CAF | CAY | CAQ | H19 | 163.5° | 153.7° |
CAY | CAF | H20 | H21 | 120.0° | 119.9° |
CAY | CAF | H20 | H22 | 120.0° | 120.0° |
CAY | CAF | H21 | H22 | 120.0° | 120.0° |
CAF | CAY | CAL | H23 | 0.2° | 5.9° |
CAN | CAK | CAX | H15 | 180.0° | 180.0° |
CAN | CAK | CAX | CAP | 179.4° | 174.7° |
CAK | CAN | H16 | H17 | 119.0° | 120.0° |
CAK | CAN | CAQ | H18 | 176.7° | 60.0° |
CAK | CAN | CAQ | H19 | 63.6° | 60.0° |
CAK | CAX | CAP | CAM | 112.7° | 95.0° |
CAK | CAX | CAP | H10 | 7.1° | 25.0° |
CAK | CAX | CAP | H11 | 127.4° | 145.0° |
CAK | CAX | CAE | H12 | 180.0° | 64.8° |
CAK | CAX | CAE | H13 | 60.0° | 175.2° |
CAK | CAX | CAE | H14 | 60.0° | 55.1° |
CAX | CAK | CAN | H16 | 162.9° | 115.7° |
CAX | CAK | CAN | H17 | 43.6° | 4.3° |
CAX | CAP | CAM | CAJ | 117.8° | 180.0° |
CAX | CAP | CAM | H10 | 119.9° | 119.9° |
CAX | CAP | CAM | H11 | 119.8° | 120.0° |
CAX | CAP | CAM | H8 | 122.0° | 60.0° |
CAX | CAP | CAM | H9 | 2.3° | 60.0° |
CAX | CAP | H10 | H11 | 120.4° | 120.0° |
CAP | CAX | CAE | H12 | 2.5° | 115.2° |
CAP | CAX | CAE | H13 | 122.5° | 4.8° |
CAP | CAX | CAE | H14 | 117.5° | 124.9° |
CAP | CAX | CAK | H15 | 0.6° | 5.3° |
CAM | CAJ | CAW | H7 | 180.0° | 180.0° |
CAJ | CAM | CAP | H8 | 120.2° | 120.0° |
CAJ | CAM | CAP | H9 | 120.2° | 120.0° |
CAM | CAJ | CAW | CAD | 173.3° | 180.0° |
CAM | CAJ | CAW | CAC | 1.1° | 0.0° |
CAJ | CAM | H8 | H9 | 119.5° | 120.0° |
CAJ | CAM | CAP | H10 | 122.3° | 60.0° |
CAJ | CAM | CAP | H11 | 2.0° | 60.1° |
CAW | CAJ | CAM | CAP | 78.3° | 125.0° |
CAJ | CAW | CAD | CAC | 174.4° | 179.9° |
CAJ | CAW | CAC | H1 | 180.0° | 180.0° |
CAJ | CAW | CAC | H2 | 60.0° | 60.0° |
CAJ | CAW | CAC | H3 | 60.0° | 60.0° |
CAJ | CAW | CAD | H4 | 180.0° | 90.0° |
CAJ | CAW | CAD | H5 | 60.0° | 29.9° |
CAJ | CAW | CAD | H6 | 60.0° | 150.0° |
CAW | CAJ | CAM | H8 | 41.9° | 115.0° |
CAW | CAJ | CAM | H9 | 161.5° | 5.0° |
CAP | CAM | CAJ | H7 | 101.7° | 55.0° |
CAP | CAM | H8 | H9 | 119.4° | 120.0° |
CAM | CAP | H10 | H11 | 120.4° | 120.1° |
CAD | CAW | CAC | H1 | 5.6° | 0.1° |
CAD | CAW | CAC | H2 | 114.4° | 120.0° |
CAD | CAW | CAC | H3 | 125.6° | 120.1° |
CAW | CAD | H4 | H5 | 120.0° | 119.9° |
CAW | CAD | H4 | H6 | 120.0° | 120.0° |
CAW | CAD | H5 | H6 | 120.0° | 120.1° |
CAD | CAW | CAJ | H7 | 6.7° | 0.1° |
CAW | CAC | H1 | H2 | 120.0° | 120.1° |
CAW | CAC | H1 | H3 | 120.0° | 120.0° |
CAW | CAC | H2 | H3 | 120.0° | 119.9° |
CAC | CAW | CAD | H4 | 5.6° | 90.1° |
CAC | CAW | CAD | H5 | 125.6° | 150.0° |
CAC | CAW | CAD | H6 | 114.4° | 30.0° |
CAC | CAW | CAJ | H7 | 179.0° | 180.0° |
H1 | CAC | H2 | H3 | 120.0° | 120.0° |
H4 | CAD | H5 | H6 | 120.0° | 120.1° |
H7 | CAJ | CAM | H8 | 138.1° | 65.0° |
H7 | CAJ | CAM | H9 | 18.4° | 175.0° |
H8 | CAM | CAP | H10 | 2.1° | 179.9° |
H8 | CAM | CAP | H11 | 118.2° | 60.0° |
H9 | CAM | CAP | H10 | 117.5° | 60.0° |
H9 | CAM | CAP | H11 | 122.2° | 179.9° |
H12 | CAE | H13 | H14 | 120.0° | 120.0° |
H15 | CAK | CAN | H16 | 17.1° | 64.3° |
H15 | CAK | CAN | H17 | 136.4° | 175.7° |
H16 | CAN | CAQ | H18 | 56.4° | 180.0° |
H16 | CAN | CAQ | H19 | 176.0° | 60.0° |
H17 | CAN | CAQ | H18 | 62.9° | 60.0° |
H17 | CAN | CAQ | H19 | 56.8° | 180.0° |
H20 | CAF | H21 | H22 | 120.0° | 120.1° |
H23 | CAL | CAO | H24 | 136.2° | 73.8° |
H23 | CAL | CAO | H25 | 103.5° | 166.2° |
H26 | CBA | CAR | H28 | 14.7° | 65.0° |
H26 | CBA | CAR | H29 | 134.5° | 55.0° |
H30 | CAB | H31 | H32 | 120.0° | 120.0° |
H33 | CAA | H34 | H35 | 120.0° | 120.0° |