Q5E
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL2 | CAJ | sing | 1.80Å | 1.90Å | |
CL1 | CAJ | sing | 1.80Å | 1.86Å | |
CAJ | CAA | sing | 1.57Å | 1.52Å | |
CAJ | CAD | sing | 1.57Å | 1.50Å | |
CL3 | CAA | sing | 1.80Å | 1.80Å | |
CL6 | CAD | sing | 1.80Å | 1.82Å | |
CAA | CAF | sing | 1.53Å | 1.43Å | |
CAA | CAB | sing | 1.58Å | 1.58Å | |
CAD | CAE | sing | 1.53Å | 1.42Å | |
CAD | CAC | sing | 1.56Å | 1.56Å | |
CAF | CAE | doub | 1.32Å | 1.33Å | |
CAF | CL4 | sing | 1.74Å | 1.75Å | |
CAB | CAC | sing | 1.56Å | 1.51Å | |
CAB | CAN | sing | 1.51Å | 1.39Å | |
CAE | CL5 | sing | 1.74Å | 1.74Å | |
CAC | CAO | sing | 1.51Å | 1.41Å | |
CAN | OAR | doub | 1.21Å | 1.25Å | |
CAN | NAP | sing | 1.34Å | 1.35Å | |
CAO | OAQ | doub | 1.21Å | 1.23Å | |
CAO | NAP | sing | 1.34Å | 1.36Å | |
NAP | CAS | sing | 1.46Å | 1.48Å | |
CAS | CAT | sing | 1.53Å | 1.55Å | |
CAU | CAT | sing | 1.53Å | 1.54Å | |
CAU | CAV | sing | 1.53Å | 1.54Å | |
CAV | CAW | sing | 1.53Å | 1.54Å | |
CAW | CAX | sing | 1.51Å | 1.54Å | |
CAX | OAY | doub | 1.21Å | 1.26Å | |
CAX | OAZ | sing | 1.34Å | 1.25Å | |
CAC | H1 | sing | 1.09Å | 1.10Å | |
CAB | H2 | sing | 1.09Å | 1.10Å | |
CAS | H3 | sing | 1.09Å | 1.10Å | |
CAS | H4 | sing | 1.09Å | 1.10Å | |
CAT | H5 | sing | 1.09Å | 1.10Å | |
CAT | H6 | sing | 1.09Å | 1.10Å | |
CAU | H7 | sing | 1.09Å | 1.10Å | |
CAU | H8 | sing | 1.09Å | 1.10Å | |
CAV | H9 | sing | 1.09Å | 1.10Å | |
CAV | H10 | sing | 1.09Å | 1.10Å | |
CAW | H11 | sing | 1.09Å | 1.10Å | |
CAW | H12 | sing | 1.09Å | 1.10Å | |
OAZ | H13 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL2 | CAJ | CL1 | 101.1° | 112.2° |
CL2 | CAJ | CAA | 117.2° | 112.5° |
CL2 | CAJ | CAD | 116.8° | 112.8° |
CL1 | CAJ | CAA | 113.1° | 112.5° |
CL1 | CAJ | CAD | 116.8° | 112.2° |
CAA | CAJ | CAD | 92.8° | 93.4° |
CAJ | CAA | CL3 | 113.8° | 116.6° |
CAJ | CAA | CAF | 98.9° | 99.9° |
CAJ | CAA | CAB | 99.9° | 100.5° |
CAJ | CAD | CL6 | 112.1° | 117.3° |
CAJ | CAD | CAE | 99.4° | 99.9° |
CAJ | CAD | CAC | 101.7° | 100.5° |
CL3 | CAA | CAF | 117.9° | 116.3° |
CL3 | CAA | CAB | 116.3° | 116.6° |
CL6 | CAD | CAE | 117.4° | 116.2° |
CL6 | CAD | CAC | 114.5° | 116.2° |
CAF | CAA | CAB | 107.3° | 104.5° |
CAA | CAF | CAE | 106.5° | 108.4° |
CAA | CAF | CL4 | 127.9° | 125.8° |
CAA | CAB | CAC | 104.7° | 102.6° |
CAA | CAB | CAN | 114.4° | 108.3° |
CAA | CAB | H2 | 109.5° | 113.3° |
CAE | CAD | CAC | 109.6° | 104.1° |
CAD | CAE | CAF | 108.4° | 108.3° |
CAD | CAE | CL5 | 124.1° | 125.8° |
CAD | CAC | CAB | 100.3° | 104.3° |
CAD | CAC | CAO | 114.8° | 108.3° |
CAD | CAC | H1 | 111.4° | 113.3° |
CAE | CAF | CL4 | 125.5° | 125.8° |
CAF | CAE | CL5 | 127.5° | 125.8° |
CAC | CAB | CAN | 105.0° | 103.2° |
CAB | CAC | CAO | 103.0° | 103.3° |
CAB | CAC | H1 | 112.2° | 113.5° |
CAC | CAB | H2 | 110.5° | 114.4° |
CAB | CAN | OAR | 121.7° | 125.2° |
CAB | CAN | NAP | 112.0° | 109.6° |
CAN | CAB | H2 | 112.3° | 113.9° |
CAC | CAO | OAQ | 122.8° | 125.3° |
CAC | CAO | NAP | 112.5° | 109.5° |
CAO | CAC | H1 | 114.0° | 113.3° |
OAR | CAN | NAP | 126.3° | 125.2° |
CAN | NAP | CAO | 107.4° | 114.5° |
CAN | NAP | CAS | 126.5° | 122.7° |
OAQ | CAO | NAP | 124.7° | 125.2° |
CAO | NAP | CAS | 125.9° | 122.7° |
NAP | CAS | CAT | 115.7° | 109.5° |
NAP | CAS | H3 | 107.9° | 109.5° |
NAP | CAS | H4 | 107.9° | 109.5° |
CAS | CAT | CAU | 111.9° | 109.5° |
CAT | CAS | H3 | 107.9° | 109.5° |
CAT | CAS | H4 | 107.9° | 109.5° |
CAS | CAT | H5 | 108.9° | 109.4° |
CAS | CAT | H6 | 108.9° | 109.5° |
CAT | CAU | CAV | 110.8° | 109.5° |
CAU | CAT | H5 | 108.9° | 109.5° |
CAU | CAT | H6 | 108.9° | 109.5° |
CAT | CAU | H7 | 109.1° | 109.5° |
CAT | CAU | H8 | 109.1° | 109.5° |
CAU | CAV | CAW | 109.7° | 109.5° |
CAV | CAU | H7 | 109.1° | 109.5° |
CAV | CAU | H8 | 109.2° | 109.5° |
CAU | CAV | H9 | 109.4° | 109.4° |
CAU | CAV | H10 | 109.4° | 109.5° |
CAV | CAW | CAX | 111.8° | 109.4° |
CAW | CAV | H9 | 109.4° | 109.5° |
CAW | CAV | H10 | 109.4° | 109.5° |
CAV | CAW | H11 | 108.9° | 109.4° |
CAV | CAW | H12 | 108.9° | 109.5° |
CAW | CAX | OAY | 116.8° | 120.1° |
CAW | CAX | OAZ | 117.9° | 120.0° |
CAX | CAW | H11 | 108.9° | 109.5° |
CAX | CAW | H12 | 108.9° | 109.5° |
OAY | CAX | OAZ | 125.2° | 120.0° |
CAX | OAZ | H13 | 109.5° | 117.0° |
H3 | CAS | H4 | 109.5° | 109.4° |
H5 | CAT | H6 | 109.4° | 109.5° |
H7 | CAU | H8 | 109.5° | 109.4° |
H9 | CAV | H10 | 109.5° | 109.5° |
H11 | CAW | H12 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL2 | CAJ | CL1 | CAA | 126.1° | 128.1° |
CL2 | CAJ | CL1 | CAD | 127.9° | 128.2° |
CL2 | CAJ | CAA | CAD | 122.2° | 116.4° |
CL2 | CAJ | CAA | CL3 | 58.9° | 68.1° |
CL2 | CAJ | CAD | CL6 | 61.0° | 67.9° |
CL2 | CAJ | CAA | CAF | 175.2° | 165.9° |
CL2 | CAJ | CAA | CAB | 65.8° | 58.9° |
CL2 | CAJ | CAD | CAE | 174.3° | 165.6° |
CL2 | CAJ | CAD | CAC | 61.8° | 59.1° |
CL1 | CAJ | CAA | CAD | 120.8° | 115.7° |
CL1 | CAJ | CAA | CL3 | 58.2° | 59.8° |
CL1 | CAJ | CAD | CL6 | 58.9° | 59.9° |
CL1 | CAJ | CAA | CAF | 67.7° | 66.3° |
CL1 | CAJ | CAA | CAB | 177.2° | 173.2° |
CL1 | CAJ | CAD | CAE | 65.9° | 66.6° |
CL1 | CAJ | CAD | CAC | 178.3° | 173.1° |
CAJ | CAA | CL3 | CAF | 115.1° | 117.4° |
CAJ | CAA | CL3 | CAB | 115.3° | 118.6° |
CAA | CAJ | CAD | CL6 | 176.6° | 175.9° |
CAJ | CAA | CAF | CAB | 103.4° | 103.6° |
CAA | CAJ | CAD | CAE | 51.8° | 49.4° |
CAA | CAJ | CAD | CAC | 60.6° | 57.1° |
CAJ | CAA | CAF | CAE | 36.4° | 33.4° |
CAJ | CAA | CAF | CL4 | 147.0° | 146.7° |
CAJ | CAA | CAB | CAC | 33.6° | 36.8° |
CAJ | CAA | CAB | CAN | 148.0° | 145.5° |
CAJ | CAA | CAB | H2 | 84.9° | 87.1° |
CAD | CAJ | CAA | CL3 | 179.0° | 175.5° |
CAJ | CAD | CL6 | CAE | 114.1° | 118.0° |
CAJ | CAD | CL6 | CAC | 115.2° | 118.9° |
CAD | CAJ | CAA | CAF | 53.1° | 49.4° |
CAD | CAJ | CAA | CAB | 56.4° | 57.5° |
CAJ | CAD | CAE | CAC | 106.1° | 103.6° |
CAJ | CAD | CAE | CAF | 33.5° | 33.2° |
CAJ | CAD | CAC | CAB | 40.4° | 36.0° |
CAJ | CAD | CAE | CL5 | 146.8° | 146.7° |
CAJ | CAD | CAC | CAO | 150.1° | 145.5° |
CAJ | CAD | CAC | H1 | 78.5° | 87.9° |
CL3 | CAA | CAF | CAB | 133.6° | 130.1° |
CL3 | CAA | CAF | CAE | 159.4° | 159.7° |
CL3 | CAA | CAF | CL4 | 24.0° | 20.3° |
CL3 | CAA | CAB | CAC | 156.5° | 163.8° |
CL3 | CAA | CAB | CAN | 89.1° | 87.5° |
CL3 | CAA | CAB | H2 | 38.0° | 39.9° |
CL6 | CAD | CAE | CAC | 132.9° | 129.2° |
CL6 | CAD | CAE | CAF | 154.5° | 160.5° |
CL6 | CAD | CAC | CAB | 161.5° | 163.6° |
CL6 | CAD | CAE | CL5 | 25.8° | 19.5° |
CL6 | CAD | CAC | CAO | 88.8° | 86.8° |
CL6 | CAD | CAC | H1 | 42.6° | 39.8° |
CAA | CAF | CAE | CAD | 2.1° | 0.1° |
CAA | CAF | CAE | CL4 | 176.7° | 180.0° |
CAF | CAA | CAB | CAC | 69.0° | 66.3° |
CAF | CAA | CAB | CAN | 45.4° | 42.3° |
CAA | CAF | CAE | CL5 | 177.6° | 180.0° |
CAF | CAA | CAB | H2 | 172.5° | 169.8° |
CAA | CAB | CAC | CAD | 3.5° | 0.5° |
CAB | CAA | CAF | CAE | 67.0° | 70.3° |
CAB | CAA | CAF | CL4 | 109.6° | 109.7° |
CAA | CAB | CAC | CAN | 120.8° | 112.5° |
CAA | CAB | CAC | H2 | 117.9° | 123.2° |
CAA | CAB | CAN | H2 | 125.6° | 127.1° |
CAA | CAB | CAC | CAO | 122.1° | 112.7° |
CAA | CAB | CAN | OAR | 65.9° | 70.7° |
CAA | CAB | CAN | NAP | 114.1° | 108.3° |
CAA | CAB | CAC | H1 | 114.8° | 124.2° |
CAD | CAE | CAF | CL5 | 179.6° | 179.9° |
CAD | CAE | CAF | CL4 | 178.8° | 180.0° |
CAE | CAD | CAC | CAB | 64.1° | 67.1° |
CAE | CAD | CAC | CAO | 45.5° | 42.4° |
CAE | CAD | CAC | H1 | 176.9° | 169.0° |
CAC | CAD | CAE | CAF | 72.6° | 70.3° |
CAD | CAC | CAB | CAO | 118.6° | 113.2° |
CAD | CAC | CAB | H1 | 118.4° | 123.7° |
CAD | CAC | CAB | CAN | 117.3° | 113.0° |
CAC | CAD | CAE | CL5 | 107.0° | 109.7° |
CAD | CAC | CAO | H1 | 130.1° | 126.6° |
CAD | CAC | CAO | OAQ | 73.2° | 69.8° |
CAD | CAC | CAO | NAP | 105.7° | 109.9° |
CAD | CAC | CAB | H2 | 121.4° | 122.7° |
CL4 | CAF | CAE | CL5 | 0.8° | 0.0° |
CAC | CAB | CAN | H2 | 120.2° | 124.7° |
CAB | CAC | CAO | H1 | 121.9° | 123.2° |
CAC | CAB | CAN | OAR | 180.0° | 178.9° |
CAC | CAB | CAN | NAP | 0.1° | 0.0° |
CAB | CAC | CAO | OAQ | 178.8° | 180.0° |
CAB | CAC | CAO | NAP | 2.4° | 0.3° |
CAN | CAB | CAC | CAO | 1.3° | 0.2° |
CAB | CAN | OAR | NAP | 180.0° | 178.8° |
CAB | CAN | NAP | CAO | 1.5° | 0.2° |
CAB | CAN | NAP | CAS | 177.2° | 179.8° |
CAN | CAB | CAC | H1 | 124.3° | 123.3° |
CAC | CAO | NAP | CAN | 2.5° | 0.3° |
CAC | CAO | OAQ | NAP | 178.7° | 179.6° |
CAC | CAO | NAP | CAS | 178.2° | 179.7° |
CAO | CAC | CAB | H2 | 120.0° | 124.1° |
OAR | CAN | NAP | CAO | 178.5° | 179.1° |
OAR | CAN | NAP | CAS | 2.8° | 0.9° |
OAR | CAN | CAB | H2 | 59.8° | 56.4° |
CAN | NAP | CAO | OAQ | 178.7° | 180.0° |
CAN | NAP | CAO | CAS | 175.7° | 180.0° |
CAN | NAP | CAS | CAT | 106.5° | 90.0° |
NAP | CAN | CAB | H2 | 120.2° | 124.6° |
CAN | NAP | CAS | H3 | 132.6° | 30.0° |
CAN | NAP | CAS | H4 | 14.4° | 150.0° |
OAQ | CAO | NAP | CAS | 2.9° | 0.0° |
OAQ | CAO | CAC | H1 | 56.9° | 56.8° |
CAO | NAP | CAS | CAT | 78.6° | 90.0° |
NAP | CAO | CAC | H1 | 124.2° | 123.5° |
CAO | NAP | CAS | H3 | 42.3° | 150.0° |
CAO | NAP | CAS | H4 | 160.5° | 30.0° |
NAP | CAS | CAT | H3 | 120.9° | 120.0° |
NAP | CAS | CAT | H4 | 120.9° | 120.0° |
NAP | CAS | CAT | CAU | 64.2° | 180.0° |
NAP | CAS | H3 | H4 | 117.1° | 120.0° |
NAP | CAS | CAT | H5 | 56.2° | 60.0° |
NAP | CAS | CAT | H6 | 175.4° | 60.0° |
CAS | CAT | CAU | H5 | 120.3° | 120.0° |
CAS | CAT | CAU | H6 | 120.4° | 120.0° |
CAS | CAT | CAU | CAV | 143.1° | NaN° |
CAT | CAS | H3 | H4 | 117.2° | 120.0° |
CAS | CAT | H5 | H6 | 118.9° | 120.0° |
CAS | CAT | CAU | H7 | 22.9° | 60.0° |
CAS | CAT | CAU | H8 | 96.7° | 60.0° |
CAT | CAU | CAV | H7 | 120.2° | 120.0° |
CAT | CAU | CAV | H8 | 120.2° | 120.0° |
CAT | CAU | CAV | CAW | 85.2° | 180.0° |
CAU | CAT | CAS | H3 | 174.9° | 60.0° |
CAU | CAT | CAS | H4 | 56.7° | 60.0° |
CAU | CAT | H5 | H6 | 118.9° | 120.0° |
CAT | CAU | H7 | H8 | 119.4° | 120.0° |
CAT | CAU | CAV | H9 | 34.8° | 60.0° |
CAT | CAU | CAV | H10 | 154.7° | 60.0° |
CAU | CAV | CAW | H9 | 120.0° | 120.0° |
CAU | CAV | CAW | H10 | 120.0° | 120.0° |
CAU | CAV | CAW | CAX | 165.4° | 180.0° |
CAV | CAU | CAT | H5 | 96.6° | 60.0° |
CAV | CAU | CAT | H6 | 22.7° | 60.0° |
CAV | CAU | H7 | H8 | 119.4° | 120.0° |
CAU | CAV | H9 | H10 | 119.9° | 120.0° |
CAU | CAV | CAW | H11 | 74.2° | 60.0° |
CAU | CAV | CAW | H12 | 45.1° | 60.0° |
CAV | CAW | CAX | H11 | 120.3° | 119.9° |
CAV | CAW | CAX | H12 | 120.3° | 120.0° |
CAV | CAW | CAX | OAY | 170.4° | 0.0° |
CAV | CAW | CAX | OAZ | 8.3° | 180.0° |
CAW | CAV | CAU | H7 | 154.6° | 60.0° |
CAW | CAV | CAU | H8 | 34.9° | 60.0° |
CAW | CAV | H9 | H10 | 119.9° | 120.0° |
CAV | CAW | H11 | H12 | 118.9° | 120.0° |
CAW | CAX | OAY | OAZ | 178.6° | 180.0° |
CAX | CAW | CAV | H9 | 45.4° | 60.1° |
CAX | CAW | CAV | H10 | 74.6° | 60.0° |
CAX | CAW | H11 | H12 | 118.9° | 120.1° |
CAW | CAX | OAZ | H13 | 178.5° | 180.0° |
OAY | CAX | CAW | H11 | 69.3° | 120.0° |
OAY | CAX | CAW | H12 | 50.0° | 120.0° |
OAY | CAX | OAZ | H13 | 0.0° | 0.0° |
OAZ | CAX | CAW | H11 | 112.1° | 60.1° |
OAZ | CAX | CAW | H12 | 128.6° | 60.0° |
H1 | CAC | CAB | H2 | 3.0° | 1.1° |
H3 | CAS | CAT | H5 | 64.8° | 180.0° |
H3 | CAS | CAT | H6 | 54.5° | 60.0° |
H4 | CAS | CAT | H5 | 177.1° | 60.0° |
H4 | CAS | CAT | H6 | 63.7° | 180.0° |
H5 | CAT | CAU | H7 | 143.2° | 179.9° |
H5 | CAT | CAU | H8 | 23.6° | 60.0° |
H6 | CAT | CAU | H7 | 97.5° | 60.0° |
H6 | CAT | CAU | H8 | 142.9° | 180.0° |
H7 | CAU | CAV | H9 | 85.4° | 180.0° |
H7 | CAU | CAV | H10 | 34.6° | 60.0° |
H8 | CAU | CAV | H9 | 155.0° | 60.0° |
H8 | CAU | CAV | H10 | 85.1° | 180.0° |
H9 | CAV | CAW | H11 | 165.7° | 180.0° |
H9 | CAV | CAW | H12 | 74.9° | 59.9° |
H10 | CAV | CAW | H11 | 45.8° | 60.0° |
H10 | CAV | CAW | H12 | 165.1° | 180.0° |