90B
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAW | CAX | sing | 1.53Å | 1.49Å | |
CAW | NAV | sing | 1.47Å | 1.45Å | |
CAT | CAS | sing | 1.53Å | 1.49Å | |
CAT | CAU | sing | 1.53Å | 1.48Å | |
CAS | CAX | sing | 1.53Å | 1.45Å | |
CAS | NAR | sing | 1.47Å | 1.42Å | |
NAV | CAU | sing | 1.47Å | 1.46Å | |
NAR | CAQ | sing | 1.35Å | 1.29Å | |
OAY | CAQ | doub | 1.22Å | 1.15Å | |
CAQ | CAP | sing | 1.48Å | 1.36Å | |
CAZ | CAP | doub | 1.39Å | 1.36Å | Aromatic |
CAZ | CAK | sing | 1.39Å | 1.37Å | Aromatic |
CAP | CAO | sing | 1.40Å | 1.31Å | Aromatic |
NAJ | CAK | sing | 1.40Å | 1.32Å | |
NAJ | CAI | sing | 1.38Å | 1.33Å | |
CAK | CAL | doub | 1.39Å | 1.36Å | Aromatic |
NAH | CAI | doub | 1.30Å | 1.33Å | Aromatic |
NAH | CAG | sing | 1.31Å | 1.33Å | Aromatic |
CAO | CAM | doub | 1.38Å | 1.32Å | Aromatic |
CAI | SBA | sing | 1.71Å | 1.75Å | Aromatic |
CAG | CAF | doub | 1.37Å | 1.33Å | Aromatic |
CAL | CAM | sing | 1.38Å | 1.39Å | Aromatic |
CAM | BR | sing | 1.89Å | 1.79Å | |
SBA | CAF | sing | 1.76Å | 1.70Å | Aromatic |
CAF | CAE | sing | 1.46Å | 1.35Å | |
CAE | NAD | sing | 1.35Å | 1.31Å | |
CAE | OBB | doub | 1.22Å | 1.19Å | |
NAD | CAC | sing | 1.40Å | 1.35Å | |
CBD | CBC | sing | 1.51Å | 1.47Å | |
CAC | CBC | doub | 1.39Å | 1.39Å | Aromatic |
CAC | CAB | sing | 1.39Å | 1.38Å | Aromatic |
CBC | CBE | sing | 1.38Å | 1.37Å | Aromatic |
CAB | CL | sing | 1.74Å | 1.69Å | |
CAB | CBG | doub | 1.38Å | 1.38Å | Aromatic |
CBE | CBF | doub | 1.38Å | 1.38Å | Aromatic |
CBG | CBF | sing | 1.38Å | 1.37Å | Aromatic |
CAT | H1 | sing | 1.09Å | 1.10Å | |
CAT | H2 | sing | 1.09Å | 1.10Å | |
CAU | H3 | sing | 1.09Å | 1.10Å | |
CAU | H4 | sing | 1.09Å | 1.10Å | |
NAV | H5 | sing | 1.01Å | 1.00Å | |
CAW | H7 | sing | 1.09Å | 1.10Å | |
CAW | H8 | sing | 1.09Å | 1.10Å | |
CAX | H9 | sing | 1.09Å | 1.10Å | |
CAX | H10 | sing | 1.09Å | 1.10Å | |
CAS | H11 | sing | 1.09Å | 1.10Å | |
NAR | H12 | sing | 0.97Å | 1.00Å | |
CAZ | H13 | sing | 1.08Å | 1.08Å | |
CAO | H14 | sing | 1.08Å | 1.08Å | |
CAL | H15 | sing | 1.08Å | 1.08Å | |
NAJ | H16 | sing | 0.97Å | 1.00Å | |
CAG | H17 | sing | 1.08Å | 1.08Å | |
NAD | H18 | sing | 0.97Å | 1.00Å | |
CBG | H19 | sing | 1.08Å | 1.08Å | |
CBF | H20 | sing | 1.08Å | 1.08Å | |
CBE | H21 | sing | 1.08Å | 1.08Å | |
CBD | H22 | sing | 1.09Å | 1.10Å | |
CBD | H23 | sing | 1.09Å | 1.10Å | |
CBD | H24 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAX | CAW | NAV | 108.6° | 109.6° |
CAW | CAX | CAS | 108.4° | 109.3° |
CAX | CAW | H7 | 109.7° | 109.5° |
CAX | CAW | H8 | 109.7° | 109.4° |
CAW | CAX | H9 | 109.7° | 109.4° |
CAW | CAX | H10 | 109.8° | 109.5° |
CAW | NAV | CAU | 115.1° | 111.2° |
CAW | NAV | H5 | 108.1° | 111.0° |
NAV | CAW | H7 | 109.7° | 109.5° |
NAV | CAW | H8 | 109.7° | 109.4° |
CAS | CAT | CAU | 111.0° | 109.2° |
CAT | CAS | CAX | 114.9° | 109.2° |
CAT | CAS | NAR | 114.3° | 109.5° |
CAS | CAT | H1 | 109.1° | 109.5° |
CAS | CAT | H2 | 109.1° | 109.5° |
CAT | CAS | H11 | 109.4° | 109.6° |
CAT | CAU | NAV | 112.4° | 109.5° |
CAU | CAT | H1 | 109.1° | 109.5° |
CAU | CAT | H2 | 109.1° | 109.5° |
CAT | CAU | H3 | 108.7° | 109.4° |
CAT | CAU | H4 | 108.7° | 109.4° |
CAX | CAS | NAR | 97.4° | 109.5° |
CAS | CAX | H9 | 109.7° | 109.5° |
CAS | CAX | H10 | 109.7° | 109.6° |
CAX | CAS | H11 | 110.0° | 109.5° |
CAS | NAR | CAQ | 132.9° | 120.0° |
NAR | CAS | H11 | 110.4° | 109.5° |
CAS | NAR | H12 | 113.6° | 120.0° |
NAV | CAU | H3 | 108.7° | 109.5° |
NAV | CAU | H4 | 108.7° | 109.5° |
CAU | NAV | H5 | 108.0° | 111.0° |
NAR | CAQ | OAY | 126.2° | 119.9° |
NAR | CAQ | CAP | 117.4° | 120.0° |
CAQ | NAR | H12 | 113.5° | 120.0° |
OAY | CAQ | CAP | 115.6° | 120.0° |
CAQ | CAP | CAZ | 126.0° | 120.1° |
CAQ | CAP | CAO | 113.6° | 120.1° |
CAP | CAZ | CAK | 120.6° | 119.8° |
CAZ | CAP | CAO | 120.3° | 119.8° |
CAP | CAZ | H13 | 119.7° | 120.1° |
CAZ | CAK | NAJ | 118.1° | 120.0° |
CAZ | CAK | CAL | 117.7° | 120.0° |
CAK | CAZ | H13 | 119.7° | 120.1° |
CAP | CAO | CAM | 121.7° | 120.0° |
CAP | CAO | H14 | 119.1° | 120.0° |
CAK | NAJ | CAI | 126.1° | 120.0° |
NAJ | CAK | CAL | 124.2° | 120.0° |
CAK | NAJ | H16 | 116.9° | 120.1° |
NAJ | CAI | NAH | 124.0° | 124.7° |
NAJ | CAI | SBA | 129.8° | 124.7° |
CAI | NAJ | H16 | 117.0° | 119.9° |
CAK | CAL | CAM | 119.8° | 120.2° |
CAK | CAL | H15 | 120.1° | 119.9° |
CAI | NAH | CAG | 115.4° | 117.3° |
NAH | CAI | SBA | 106.2° | 110.5° |
NAH | CAG | CAF | 118.2° | 114.0° |
NAH | CAG | H17 | 120.9° | 123.0° |
CAO | CAM | CAL | 119.8° | 120.2° |
CAO | CAM | BR | 110.4° | 119.9° |
CAM | CAO | H14 | 119.2° | 120.0° |
CAI | SBA | CAF | 94.1° | 90.4° |
CAG | CAF | SBA | 106.0° | 107.8° |
CAG | CAF | CAE | 133.3° | 126.1° |
CAF | CAG | H17 | 120.9° | 123.0° |
CAL | CAM | BR | 129.6° | 119.9° |
CAM | CAL | H15 | 120.1° | 119.9° |
SBA | CAF | CAE | 120.7° | 126.1° |
CAF | CAE | NAD | 122.6° | 120.0° |
CAF | CAE | OBB | 115.3° | 120.0° |
NAD | CAE | OBB | 122.0° | 120.0° |
CAE | NAD | CAC | 122.0° | 120.0° |
CAE | NAD | H18 | 119.0° | 120.0° |
NAD | CAC | CBC | 120.2° | 120.1° |
NAD | CAC | CAB | 118.2° | 120.0° |
CAC | NAD | H18 | 119.0° | 120.0° |
CBD | CBC | CAC | 124.4° | 120.0° |
CBD | CBC | CBE | 118.7° | 120.0° |
CBC | CBD | H22 | 109.5° | 109.4° |
CBC | CBD | H23 | 109.5° | 109.5° |
CBC | CBD | H24 | 109.5° | 109.5° |
CBC | CAC | CAB | 121.7° | 119.9° |
CAC | CBC | CBE | 116.8° | 120.0° |
CAC | CAB | CL | 123.7° | 120.1° |
CAC | CAB | CBG | 119.7° | 119.8° |
CBC | CBE | CBF | 123.0° | 120.1° |
CBC | CBE | H21 | 118.5° | 119.9° |
CL | CAB | CBG | 116.6° | 120.1° |
CAB | CBG | CBF | 119.9° | 120.1° |
CAB | CBG | H19 | 120.0° | 119.9° |
CBE | CBF | CBG | 118.9° | 120.1° |
CBE | CBF | H20 | 120.5° | 119.9° |
CBF | CBE | H21 | 118.5° | 120.0° |
CBF | CBG | H19 | 120.0° | 120.0° |
CBG | CBF | H20 | 120.5° | 120.0° |
H1 | CAT | H2 | 109.5° | 109.6° |
H3 | CAU | H4 | 109.5° | 109.5° |
H7 | CAW | H8 | 109.5° | 109.4° |
H9 | CAX | H10 | 109.5° | 109.5° |
H22 | CBD | H23 | 109.5° | 109.5° |
H22 | CBD | H24 | 109.4° | 109.4° |
H23 | CBD | H24 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAX | CAW | NAV | H7 | 119.9° | 120.1° |
CAX | CAW | NAV | H8 | 119.9° | 120.0° |
CAW | CAX | CAS | CAT | 37.4° | 57.6° |
CAW | CAX | CAS | H9 | 119.8° | 119.9° |
CAW | CAX | CAS | H10 | 119.9° | 120.0° |
CAW | CAX | CAS | NAR | 158.6° | 177.5° |
CAX | CAW | NAV | CAU | 35.9° | 61.7° |
CAX | CAW | NAV | H5 | 156.7° | 174.2° |
CAX | CAW | H7 | H8 | 120.4° | 119.9° |
CAW | CAX | H9 | H10 | 120.5° | 120.0° |
CAW | CAX | CAS | H11 | 86.5° | 62.3° |
CAW | NAV | CAU | CAT | 24.3° | 61.8° |
NAV | CAW | CAX | CAS | 68.2° | 59.1° |
CAW | NAV | CAU | H5 | 120.9° | 124.1° |
CAW | NAV | CAU | H3 | 96.1° | 178.3° |
CAW | NAV | CAU | H4 | 144.7° | 58.3° |
NAV | CAW | H7 | H8 | 120.4° | 119.9° |
NAV | CAW | CAX | H9 | 51.7° | 60.8° |
NAV | CAW | CAX | H10 | 172.0° | 179.2° |
CAS | CAT | CAU | H1 | 120.2° | 119.9° |
CAS | CAT | CAU | H2 | 120.2° | 120.0° |
CAT | CAS | CAX | NAR | 121.2° | 119.9° |
CAT | CAS | CAX | H11 | 123.9° | 120.0° |
CAT | CAS | NAR | H11 | 123.8° | 120.2° |
CAS | CAT | CAU | NAV | 54.5° | 59.2° |
CAT | CAS | NAR | CAQ | 47.3° | 155.0° |
CAS | CAT | H1 | H2 | 119.3° | 120.1° |
CAS | CAT | CAU | H3 | 65.9° | 179.2° |
CAS | CAT | CAU | H4 | 175.0° | 60.8° |
CAT | CAS | CAX | H9 | 82.4° | 62.2° |
CAT | CAS | CAX | H10 | 157.3° | 177.6° |
CAT | CAS | NAR | H12 | 132.7° | 25.0° |
CAU | CAT | CAS | CAX | 21.8° | 57.7° |
CAU | CAT | CAS | NAR | 89.6° | 177.6° |
CAT | CAU | NAV | H3 | 120.4° | 119.9° |
CAT | CAU | NAV | H4 | 120.4° | 120.0° |
CAU | CAT | H1 | H2 | 119.3° | 120.2° |
CAT | CAU | H3 | H4 | 118.7° | 119.9° |
CAT | CAU | NAV | H5 | 96.6° | 174.2° |
CAU | CAT | CAS | H11 | 146.0° | 62.3° |
CAX | CAS | NAR | H11 | 114.6° | 120.1° |
CAX | CAS | NAR | CAQ | 168.9° | 85.3° |
CAX | CAS | CAT | H1 | 142.0° | 177.6° |
CAX | CAS | CAT | H2 | 98.4° | 62.3° |
CAS | CAX | CAW | H7 | 51.7° | 179.2° |
CAS | CAX | CAW | H8 | 172.0° | 60.9° |
CAS | CAX | H9 | H10 | 120.5° | 120.2° |
CAX | CAS | NAR | H12 | 11.1° | 94.7° |
CAS | NAR | CAQ | H12 | 180.0° | 180.0° |
CAS | NAR | CAQ | OAY | 15.5° | 0.0° |
CAS | NAR | CAQ | CAP | 175.0° | 180.0° |
NAR | CAS | CAT | H1 | 30.6° | 62.5° |
NAR | CAS | CAT | H2 | 150.2° | 57.6° |
NAR | CAS | CAX | H9 | 38.8° | 57.7° |
NAR | CAS | CAX | H10 | 81.6° | 62.5° |
NAV | CAU | CAT | H1 | 174.8° | 179.1° |
NAV | CAU | CAT | H2 | 65.7° | 60.7° |
NAV | CAU | H3 | H4 | 118.7° | 120.0° |
CAU | NAV | CAW | H7 | 84.0° | 178.2° |
CAU | NAV | CAW | H8 | 155.7° | 58.3° |
NAR | CAQ | OAY | CAP | 169.7° | 180.0° |
NAR | CAQ | CAP | CAZ | 81.2° | 179.7° |
NAR | CAQ | CAP | CAO | 102.5° | 0.1° |
CAQ | NAR | CAS | H11 | 76.5° | 34.9° |
OAY | CAQ | CAP | CAZ | 108.1° | 0.3° |
OAY | CAQ | CAP | CAO | 68.2° | 179.9° |
OAY | CAQ | NAR | H12 | 164.5° | 180.0° |
CAQ | CAP | CAZ | CAO | 176.0° | 179.8° |
CAQ | CAP | CAZ | CAK | 178.8° | 180.0° |
CAQ | CAP | CAO | CAM | 179.9° | 180.0° |
CAP | CAQ | NAR | H12 | 5.0° | 0.0° |
CAQ | CAP | CAZ | H13 | 1.2° | 0.1° |
CAQ | CAP | CAO | H14 | 0.1° | 0.1° |
CAP | CAZ | CAK | H13 | 180.0° | 180.0° |
CAP | CAZ | CAK | NAJ | 179.5° | 180.0° |
CAP | CAZ | CAK | CAL | 1.0° | 0.0° |
CAZ | CAP | CAO | CAM | 3.5° | 0.2° |
CAZ | CAP | CAO | H14 | 176.5° | 179.7° |
CAK | CAZ | CAP | CAO | 2.8° | 0.2° |
CAZ | CAK | NAJ | CAL | 179.5° | 180.0° |
CAZ | CAK | NAJ | CAI | 156.5° | 26.4° |
CAZ | CAK | CAL | CAM | 0.1° | 0.2° |
CAZ | CAK | CAL | H15 | 179.9° | 180.0° |
CAZ | CAK | NAJ | H16 | 23.5° | 153.7° |
CAP | CAO | CAM | H14 | 180.0° | 180.0° |
CAP | CAO | CAM | CAL | 2.3° | 0.0° |
CAP | CAO | CAM | BR | 177.4° | 180.0° |
CAO | CAP | CAZ | H13 | 177.2° | 179.7° |
CAK | NAJ | CAI | H16 | 180.0° | 180.0° |
CAK | NAJ | CAI | NAH | 172.6° | 6.4° |
CAK | NAJ | CAI | SBA | 6.7° | 173.3° |
NAJ | CAK | CAL | CAM | 179.4° | 179.7° |
NAJ | CAK | CAZ | H13 | 0.5° | 0.0° |
NAJ | CAK | CAL | H15 | 0.6° | 0.0° |
CAI | NAJ | CAK | CAL | 23.0° | 153.6° |
NAJ | CAI | NAH | SBA | 179.5° | 179.7° |
NAJ | CAI | NAH | CAG | 178.0° | 180.0° |
NAJ | CAI | SBA | CAF | 178.8° | 180.0° |
CAK | CAL | CAM | CAO | 0.5° | 0.2° |
CAK | CAL | CAM | H15 | 180.0° | 179.7° |
CAK | CAL | CAM | BR | 174.5° | 179.8° |
CAL | CAK | CAZ | H13 | 179.0° | 180.0° |
CAL | CAK | NAJ | H16 | 156.9° | 26.4° |
CAI | NAH | CAG | CAF | 2.3° | 0.1° |
NAH | CAI | SBA | CAF | 1.8° | 0.2° |
NAH | CAI | NAJ | H16 | 7.4° | 173.6° |
CAI | NAH | CAG | H17 | 177.7° | 180.0° |
CAG | NAH | CAI | SBA | 2.5° | 0.2° |
NAH | CAG | CAF | H17 | 180.0° | 179.9° |
NAH | CAG | CAF | SBA | 0.7° | 0.1° |
NAH | CAG | CAF | CAE | 179.6° | 179.9° |
CAO | CAM | CAL | BR | 174.0° | 180.0° |
CAO | CAM | CAL | H15 | 179.5° | 180.0° |
CAI | SBA | CAF | CAG | 0.6° | 0.2° |
CAI | SBA | CAF | CAE | 178.4° | 180.0° |
SBA | CAI | NAJ | H16 | 173.3° | 6.7° |
CAG | CAF | SBA | CAE | 179.0° | 179.8° |
CAG | CAF | CAE | NAD | 10.8° | 179.8° |
CAG | CAF | CAE | OBB | 166.8° | 0.2° |
CAL | CAM | CAO | H14 | 177.7° | 180.0° |
BR | CAM | CAO | H14 | 2.6° | 0.0° |
BR | CAM | CAL | H15 | 5.5° | 0.0° |
SBA | CAF | CAE | NAD | 170.5° | 0.0° |
SBA | CAF | CAE | OBB | 11.9° | 179.9° |
SBA | CAF | CAG | H17 | 179.2° | 179.8° |
CAF | CAE | NAD | OBB | 177.4° | 180.0° |
CAF | CAE | NAD | CAC | 179.0° | 174.4° |
CAE | CAF | CAG | H17 | 0.4° | 0.0° |
CAF | CAE | NAD | H18 | 0.9° | 5.6° |
CAE | NAD | CAC | H18 | 180.0° | 180.0° |
CAE | NAD | CAC | CBC | 103.5° | 127.8° |
CAE | NAD | CAC | CAB | 78.7° | 51.9° |
OBB | CAE | NAD | CAC | 1.6° | 5.5° |
OBB | CAE | NAD | H18 | 178.4° | 174.5° |
NAD | CAC | CBC | CBD | 2.2° | 0.0° |
NAD | CAC | CBC | CAB | 177.8° | 179.6° |
NAD | CAC | CBC | CBE | 179.4° | 179.8° |
NAD | CAC | CAB | CL | 0.8° | 0.1° |
NAD | CAC | CAB | CBG | 178.8° | 180.0° |
CBD | CBC | CAC | CBE | 178.4° | 179.8° |
CBD | CBC | CAC | CAB | 179.9° | 179.7° |
CBD | CBC | CBE | CBF | 179.2° | 179.7° |
CBD | CBC | CBE | H21 | 0.8° | 0.1° |
CBC | CBD | H22 | H23 | 120.0° | 120.1° |
CBC | CBD | H22 | H24 | 120.0° | 120.0° |
CBC | CBD | H23 | H24 | 120.0° | 120.1° |
CBC | CAC | CAB | CL | 177.0° | 179.7° |
CBC | CAC | CAB | CBG | 1.0° | 0.4° |
CAC | CBC | CBE | CBF | 2.3° | 0.5° |
CBC | CAC | NAD | H18 | 76.5° | 52.3° |
CAC | CBC | CBE | H21 | 177.7° | 179.7° |
CAC | CBC | CBD | H22 | 89.1° | 89.9° |
CAC | CBC | CBD | H23 | 150.9° | 150.0° |
CAC | CBC | CBD | H24 | 30.9° | 30.0° |
CAB | CAC | CBC | CBE | 1.7° | 0.6° |
CAC | CAB | CL | CBG | 178.1° | 179.9° |
CAC | CAB | CBG | CBF | 0.9° | 0.1° |
CAB | CAC | NAD | H18 | 101.3° | 128.1° |
CAC | CAB | CBG | H19 | 179.1° | 179.9° |
CBC | CBE | CBF | H21 | 180.0° | 179.8° |
CBC | CBE | CBF | CBG | 2.3° | 0.2° |
CBC | CBE | CBF | H20 | 177.6° | 179.8° |
CBE | CBC | CBD | H22 | 89.3° | 89.8° |
CBE | CBC | CBD | H23 | 30.7° | 30.2° |
CBE | CBC | CBD | H24 | 150.7° | 150.2° |
CL | CAB | CBG | CBF | 177.2° | 180.0° |
CL | CAB | CBG | H19 | 2.8° | 0.0° |
CAB | CBG | CBF | CBE | 1.5° | 0.0° |
CAB | CBG | CBF | H19 | 180.0° | 179.9° |
CAB | CBG | CBF | H20 | 178.4° | 180.0° |
CBE | CBF | CBG | H20 | 180.0° | 180.0° |
CBE | CBF | CBG | H19 | 178.5° | 180.0° |
CBG | CBF | CBE | H21 | 177.7° | 180.0° |
H1 | CAT | CAU | H3 | 54.3° | 60.9° |
H1 | CAT | CAU | H4 | 64.8° | 59.1° |
H1 | CAT | CAS | H11 | 93.7° | 57.6° |
H2 | CAT | CAU | H3 | 173.9° | 59.3° |
H2 | CAT | CAU | H4 | 54.7° | 179.2° |
H2 | CAT | CAS | H11 | 25.8° | 177.8° |
H3 | CAU | NAV | H5 | 143.0° | 54.2° |
H4 | CAU | NAV | H5 | 23.9° | 65.8° |
H5 | NAV | CAW | H7 | 36.9° | 54.1° |
H5 | NAV | CAW | H8 | 83.4° | 65.8° |
H7 | CAW | CAX | H9 | 171.5° | 59.3° |
H7 | CAW | CAX | H10 | 68.1° | 60.7° |
H8 | CAW | CAX | H9 | 68.2° | 179.2° |
H8 | CAW | CAX | H10 | 52.1° | 59.2° |
H9 | CAX | CAS | H11 | 153.7° | 177.8° |
H10 | CAX | CAS | H11 | 33.4° | 57.7° |
H11 | CAS | NAR | H12 | 103.5° | 145.2° |
H19 | CBG | CBF | H20 | 1.6° | 0.0° |
H20 | CBF | CBE | H21 | 2.3° | 0.0° |
H22 | CBD | H23 | H24 | 120.0° | 119.9° |