BWC
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CBA | CBB | sing | 1.55Å | 1.51Å | |
CBA | CAZ | sing | 1.55Å | 1.56Å | |
CBB | CBC | sing | 1.54Å | 1.50Å | |
CAZ | NAY | sing | 1.48Å | 1.45Å | |
OAU | CAT | doub | 1.22Å | 1.24Å | |
NAY | CBC | sing | 1.48Å | 1.48Å | |
NAY | CAX | sing | 1.47Å | 1.48Å | |
CAS | CAO | sing | 1.51Å | 1.56Å | |
CAT | CAP | sing | 1.47Å | 1.35Å | |
CAT | NAV | sing | 1.35Å | 1.37Å | |
CAO | CAP | doub | 1.38Å | 1.35Å | Aromatic |
CAO | NAN | sing | 1.34Å | 1.35Å | Aromatic |
CAP | CAQ | sing | 1.41Å | 1.36Å | Aromatic |
NAN | CAM | sing | 1.38Å | 1.35Å | Aromatic |
CAX | CAW | sing | 1.53Å | 1.55Å | |
CAQ | CAM | doub | 1.38Å | 1.36Å | Aromatic |
CAQ | CAR | sing | 1.51Å | 1.56Å | |
CAM | CAL | sing | 1.41Å | 1.35Å | |
OAK | CAI | doub | 1.22Å | 1.26Å | |
NAV | CAW | sing | 1.46Å | 1.48Å | |
CAL | CAJ | doub | 1.38Å | 1.37Å | |
CAI | CAJ | sing | 1.47Å | 1.40Å | |
CAI | NAH | sing | 1.34Å | 1.35Å | |
CAJ | CAE | sing | 1.48Å | 1.35Å | |
NAH | CAD | sing | 1.39Å | 1.35Å | |
CAE | CAD | doub | 1.40Å | 1.39Å | Aromatic |
CAE | CAF | sing | 1.39Å | 1.36Å | Aromatic |
CAD | CAC | sing | 1.39Å | 1.34Å | Aromatic |
CAF | CAA | doub | 1.38Å | 1.40Å | Aromatic |
CAC | CAB | doub | 1.38Å | 1.40Å | Aromatic |
CAA | CAB | sing | 1.39Å | 1.39Å | Aromatic |
CAA | FAG | sing | 1.35Å | 1.37Å | |
NAH | H1 | sing | 0.97Å | 1.00Å | |
CAC | H2 | sing | 1.08Å | 1.08Å | |
CAB | H3 | sing | 1.08Å | 1.08Å | |
CAF | H4 | sing | 1.08Å | 1.08Å | |
CAL | H5 | sing | 1.08Å | 1.08Å | |
CAR | H6 | sing | 1.09Å | 1.10Å | |
CAR | H7 | sing | 1.09Å | 1.10Å | |
CAR | H8 | sing | 1.09Å | 1.10Å | |
NAN | H9 | sing | 0.97Å | 1.00Å | |
CAS | H10 | sing | 1.09Å | 1.10Å | |
CAS | H11 | sing | 1.09Å | 1.10Å | |
CAS | H12 | sing | 1.09Å | 1.10Å | |
NAV | H13 | sing | 0.97Å | 1.00Å | |
CAW | H14 | sing | 1.09Å | 1.10Å | |
CAW | H15 | sing | 1.09Å | 1.10Å | |
CAX | H16 | sing | 1.09Å | 1.10Å | |
CAX | H17 | sing | 1.09Å | 1.10Å | |
CAZ | H19 | sing | 1.09Å | 1.10Å | |
CAZ | H20 | sing | 1.09Å | 1.10Å | |
CBA | H21 | sing | 1.09Å | 1.10Å | |
CBA | H22 | sing | 1.09Å | 1.10Å | |
CBB | H23 | sing | 1.09Å | 1.10Å | |
CBB | H24 | sing | 1.09Å | 1.10Å | |
CBC | H25 | sing | 1.09Å | 1.10Å | |
CBC | H26 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CBB | CBA | CAZ | 106.8° | 102.9° |
CBA | CBB | CBC | 100.7° | 105.1° |
CBB | CBA | H21 | 110.1° | 110.7° |
CBB | CBA | H22 | 110.2° | 110.7° |
CBA | CBB | H23 | 111.6° | 110.3° |
CBA | CBB | H24 | 111.6° | 110.3° |
CBA | CAZ | NAY | 101.6° | 103.2° |
CBA | CAZ | H19 | 111.4° | 110.6° |
CBA | CAZ | H20 | 111.4° | 110.8° |
CAZ | CBA | H21 | 110.2° | 110.7° |
CAZ | CBA | H22 | 110.1° | 110.7° |
CBB | CBC | NAY | 101.4° | 107.1° |
CBC | CBB | H23 | 111.6° | 110.3° |
CBC | CBB | H24 | 111.6° | 110.3° |
CBB | CBC | H25 | 111.4° | 109.9° |
CBB | CBC | H26 | 111.4° | 109.9° |
CAZ | NAY | CBC | 103.4° | 105.8° |
CAZ | NAY | CAX | 120.9° | 111.0° |
NAY | CAZ | H19 | 111.4° | 110.7° |
NAY | CAZ | H20 | 111.4° | 110.7° |
OAU | CAT | CAP | 121.2° | 120.0° |
OAU | CAT | NAV | 124.7° | 120.0° |
CBC | NAY | CAX | 103.6° | 111.0° |
NAY | CBC | H25 | 111.5° | 109.9° |
NAY | CBC | H26 | 111.5° | 109.9° |
NAY | CAX | CAW | 113.5° | 109.5° |
NAY | CAX | H16 | 108.5° | 109.4° |
NAY | CAX | H17 | 108.5° | 109.4° |
CAS | CAO | CAP | 126.7° | 125.6° |
CAS | CAO | NAN | 123.8° | 125.6° |
CAO | CAS | H10 | 109.5° | 109.5° |
CAO | CAS | H11 | 109.5° | 109.5° |
CAO | CAS | H12 | 109.5° | 109.4° |
CAP | CAT | NAV | 113.9° | 120.0° |
CAT | CAP | CAO | 123.7° | 126.4° |
CAT | CAP | CAQ | 129.2° | 126.4° |
CAT | NAV | CAW | 125.6° | 120.0° |
CAT | NAV | H13 | 117.2° | 120.0° |
CAP | CAO | NAN | 109.5° | 108.7° |
CAO | CAP | CAQ | 107.0° | 107.2° |
CAO | NAN | CAM | 107.1° | 109.2° |
CAO | NAN | H9 | 126.4° | 125.4° |
CAP | CAQ | CAM | 108.0° | 106.8° |
CAP | CAQ | CAR | 126.5° | 126.6° |
NAN | CAM | CAQ | 108.4° | 108.0° |
NAN | CAM | CAL | 127.8° | 126.0° |
CAM | NAN | H9 | 126.4° | 125.4° |
CAX | CAW | NAV | 112.9° | 109.5° |
CAX | CAW | H14 | 108.6° | 109.5° |
CAX | CAW | H15 | 108.6° | 109.5° |
CAW | CAX | H16 | 108.4° | 109.5° |
CAW | CAX | H17 | 108.4° | 109.5° |
CAM | CAQ | CAR | 125.5° | 126.6° |
CAQ | CAM | CAL | 123.8° | 126.0° |
CAQ | CAR | H6 | 109.5° | 109.4° |
CAQ | CAR | H7 | 109.5° | 109.5° |
CAQ | CAR | H8 | 109.4° | 109.5° |
CAM | CAL | CAJ | 126.5° | 120.0° |
CAM | CAL | H5 | 116.8° | 120.0° |
OAK | CAI | CAJ | 129.1° | 126.0° |
OAK | CAI | NAH | 121.6° | 126.0° |
CAW | NAV | H13 | 117.2° | 120.0° |
NAV | CAW | H14 | 108.6° | 109.5° |
NAV | CAW | H15 | 108.6° | 109.5° |
CAL | CAJ | CAI | 135.0° | 127.4° |
CAL | CAJ | CAE | 117.4° | 127.5° |
CAJ | CAL | H5 | 116.8° | 120.0° |
CAJ | CAI | NAH | 109.3° | 108.0° |
CAI | CAJ | CAE | 107.5° | 105.1° |
CAI | NAH | CAD | 106.2° | 111.4° |
CAI | NAH | H1 | 126.9° | 124.4° |
CAJ | CAE | CAD | 106.3° | 106.4° |
CAJ | CAE | CAF | 131.1° | 133.2° |
NAH | CAD | CAE | 110.6° | 109.1° |
NAH | CAD | CAC | 129.5° | 131.8° |
CAD | NAH | H1 | 126.9° | 124.3° |
CAD | CAE | CAF | 122.6° | 120.4° |
CAE | CAD | CAC | 119.9° | 119.1° |
CAE | CAF | CAA | 118.2° | 119.7° |
CAE | CAF | H4 | 120.9° | 120.2° |
CAD | CAC | CAB | 119.5° | 120.1° |
CAD | CAC | H2 | 120.3° | 119.9° |
CAF | CAA | CAB | 119.1° | 120.0° |
CAF | CAA | FAG | 122.3° | 120.0° |
CAA | CAF | H4 | 120.9° | 120.1° |
CAC | CAB | CAA | 120.8° | 120.7° |
CAB | CAC | H2 | 120.3° | 120.0° |
CAC | CAB | H3 | 119.6° | 119.7° |
CAB | CAA | FAG | 118.6° | 120.0° |
CAA | CAB | H3 | 119.6° | 119.7° |
H6 | CAR | H7 | 109.4° | 109.5° |
H6 | CAR | H8 | 109.5° | 109.5° |
H7 | CAR | H8 | 109.5° | 109.5° |
H10 | CAS | H11 | 109.4° | 109.5° |
H10 | CAS | H12 | 109.5° | 109.5° |
H11 | CAS | H12 | 109.5° | 109.5° |
H14 | CAW | H15 | 109.5° | 109.4° |
H16 | CAX | H17 | 109.5° | 109.5° |
H19 | CAZ | H20 | 109.5° | 110.6° |
H21 | CBA | H22 | 109.4° | 110.8° |
H23 | CBB | H24 | 109.5° | 110.3° |
H25 | CBC | H26 | 109.4° | 110.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CBB | CBA | CAZ | H21 | 119.6° | 118.4° |
CBB | CBA | CAZ | H22 | 119.6° | 118.3° |
CBA | CBB | CBC | H23 | 118.6° | 118.9° |
CBA | CBB | CBC | H24 | 118.6° | 118.9° |
CBB | CBA | CAZ | NAY | 11.4° | 37.4° |
CBA | CBB | CBC | NAY | 42.5° | 1.2° |
CBB | CBA | CAZ | H19 | 107.3° | 155.8° |
CBB | CBA | CAZ | H20 | 130.1° | 81.1° |
CBB | CBA | H21 | H22 | 121.3° | 123.3° |
CBA | CBB | H23 | H24 | 124.1° | 122.1° |
CBA | CBB | CBC | H25 | 161.2° | 118.1° |
CBA | CBB | CBC | H26 | 76.2° | 120.6° |
CAZ | CBA | CBB | CBC | 19.2° | 22.0° |
CBA | CAZ | NAY | H19 | 118.7° | 118.4° |
CBA | CAZ | NAY | H20 | 118.7° | 118.6° |
CBA | CAZ | NAY | CBC | 38.4° | 39.2° |
CBA | CAZ | NAY | CAX | 153.5° | 159.7° |
CBA | CAZ | H19 | H20 | 123.7° | 123.2° |
CAZ | CBA | H21 | H22 | 121.2° | 123.3° |
CAZ | CBA | CBB | H23 | 99.4° | 140.9° |
CAZ | CBA | CBB | H24 | 137.8° | 97.0° |
CBB | CBC | NAY | CAZ | 52.6° | 25.3° |
CBB | CBC | NAY | H25 | 118.7° | 119.3° |
CBB | CBC | NAY | H26 | 118.7° | 119.4° |
CBB | CBC | NAY | CAX | 179.5° | 145.8° |
CBC | CBB | CBA | H21 | 100.4° | 96.4° |
CBC | CBB | CBA | H22 | 138.8° | 140.3° |
CBC | CBB | H23 | H24 | 124.1° | 122.2° |
CBB | CBC | H25 | H26 | 123.7° | 121.2° |
CAZ | NAY | CBC | CAX | 126.9° | 120.5° |
CAZ | NAY | CAX | CAW | 28.6° | 72.6° |
CAZ | NAY | CAX | H16 | 149.2° | 47.4° |
CAZ | NAY | CAX | H17 | 92.0° | 167.4° |
NAY | CAZ | H19 | H20 | 123.7° | 123.0° |
NAY | CAZ | CBA | H21 | 131.0° | 80.9° |
NAY | CAZ | CBA | H22 | 108.2° | 155.8° |
CAZ | NAY | CBC | H25 | 171.3° | 94.0° |
CAZ | NAY | CBC | H26 | 66.1° | 144.7° |
OAU | CAT | CAP | NAV | 175.3° | 179.9° |
OAU | CAT | CAP | CAO | 79.2° | 90.0° |
OAU | CAT | CAP | CAQ | 102.7° | 90.0° |
OAU | CAT | NAV | CAW | 0.9° | 0.1° |
OAU | CAT | NAV | H13 | 179.1° | 180.0° |
CBC | NAY | CAX | CAW | 143.6° | 170.0° |
CBC | NAY | CAX | H16 | 95.8° | 70.0° |
CBC | NAY | CAX | H17 | 23.0° | 50.0° |
CBC | NAY | CAZ | H19 | 80.3° | 157.6° |
CBC | NAY | CAZ | H20 | 157.2° | 79.4° |
NAY | CBC | CBB | H23 | 76.0° | 117.7° |
NAY | CBC | CBB | H24 | 161.1° | 120.1° |
NAY | CBC | H25 | H26 | 123.8° | 121.2° |
NAY | CAX | CAW | H16 | 120.6° | 120.0° |
NAY | CAX | CAW | H17 | 120.6° | 120.0° |
NAY | CAX | CAW | NAV | 96.1° | 180.0° |
NAY | CAX | CAW | H14 | 143.4° | 60.0° |
NAY | CAX | CAW | H15 | 24.4° | 59.9° |
NAY | CAX | H16 | H17 | 118.2° | 119.9° |
CAX | NAY | CAZ | H19 | 34.8° | 81.9° |
CAX | NAY | CAZ | H20 | 87.7° | 41.1° |
CAX | NAY | CBC | H25 | 61.8° | 26.5° |
CAX | NAY | CBC | H26 | 60.8° | 94.8° |
CAS | CAO | CAP | CAT | 0.8° | 0.0° |
CAS | CAO | CAP | NAN | 179.3° | 180.0° |
CAS | CAO | CAP | CAQ | 179.3° | 180.0° |
CAS | CAO | NAN | CAM | 178.7° | 179.9° |
CAS | CAO | NAN | H9 | 1.2° | 0.1° |
CAO | CAS | H10 | H11 | 120.0° | 120.0° |
CAO | CAS | H10 | H12 | 120.0° | 120.0° |
CAO | CAS | H11 | H12 | 120.0° | 120.0° |
CAT | CAP | CAO | CAQ | 178.5° | 180.0° |
CAT | CAP | CAO | NAN | 178.5° | 180.0° |
CAT | CAP | CAQ | CAM | 177.8° | 179.8° |
CAT | CAP | CAQ | CAR | 2.2° | 0.1° |
CAP | CAT | NAV | CAW | 176.1° | 180.0° |
CAP | CAT | NAV | H13 | 3.9° | 0.1° |
NAV | CAT | CAP | CAO | 96.2° | 90.1° |
NAV | CAT | CAP | CAQ | 81.9° | 89.9° |
CAT | NAV | CAW | CAX | 63.9° | 180.0° |
CAT | NAV | CAW | H13 | 180.0° | 179.9° |
CAT | NAV | CAW | H14 | 175.6° | 59.9° |
CAT | NAV | CAW | H15 | 56.6° | 60.0° |
CAP | CAO | NAN | CAM | 0.6° | 0.1° |
CAO | CAP | CAQ | CAM | 0.5° | 0.2° |
CAO | CAP | CAQ | CAR | 179.5° | 179.8° |
CAP | CAO | NAN | H9 | 179.4° | 179.9° |
CAP | CAO | CAS | H10 | 90.4° | 90.0° |
CAP | CAO | CAS | H11 | 149.6° | 150.0° |
CAP | CAO | CAS | H12 | 29.6° | 30.0° |
NAN | CAO | CAP | CAQ | 0.1° | 0.0° |
CAO | NAN | CAM | H9 | 180.0° | 180.0° |
CAO | NAN | CAM | CAQ | 0.9° | 0.3° |
CAO | NAN | CAM | CAL | 179.7° | 180.0° |
NAN | CAO | CAS | H10 | 90.4° | 90.0° |
NAN | CAO | CAS | H11 | 29.6° | 30.0° |
NAN | CAO | CAS | H12 | 149.7° | 150.0° |
CAP | CAQ | CAM | NAN | 0.9° | 0.3° |
CAP | CAQ | CAM | CAR | 180.0° | 180.0° |
CAP | CAQ | CAM | CAL | 179.7° | 180.0° |
CAP | CAQ | CAR | H6 | 90.0° | 90.0° |
CAP | CAQ | CAR | H7 | 150.0° | 29.9° |
CAP | CAQ | CAR | H8 | 30.0° | 150.0° |
NAN | CAM | CAQ | CAL | 178.8° | 179.7° |
NAN | CAM | CAQ | CAR | 179.1° | 179.8° |
NAN | CAM | CAL | CAJ | 11.5° | 34.1° |
NAN | CAM | CAL | H5 | 168.6° | 145.8° |
CAX | CAW | NAV | H14 | 120.5° | 120.0° |
CAX | CAW | NAV | H15 | 120.5° | 120.0° |
CAX | CAW | NAV | H13 | 116.1° | 0.0° |
CAX | CAW | H14 | H15 | 118.4° | 120.0° |
CAW | CAX | H16 | H17 | 118.1° | 120.0° |
CAQ | CAM | CAL | CAJ | 169.9° | 146.2° |
CAQ | CAM | CAL | H5 | 10.1° | 33.8° |
CAM | CAQ | CAR | H6 | 90.0° | 90.0° |
CAM | CAQ | CAR | H7 | 30.0° | 150.0° |
CAM | CAQ | CAR | H8 | 150.0° | 30.0° |
CAQ | CAM | NAN | H9 | 179.1° | 179.7° |
CAR | CAQ | CAM | CAL | 0.3° | 0.0° |
CAQ | CAR | H6 | H7 | 120.0° | 120.0° |
CAQ | CAR | H6 | H8 | 120.0° | 120.0° |
CAQ | CAR | H7 | H8 | 120.0° | 120.0° |
CAM | CAL | CAJ | H5 | 180.0° | 180.0° |
CAM | CAL | CAJ | CAI | 12.3° | 7.5° |
CAM | CAL | CAJ | CAE | 172.2° | 172.7° |
CAL | CAM | NAN | H9 | 0.3° | 0.0° |
OAK | CAI | CAJ | CAL | 3.6° | 0.0° |
OAK | CAI | CAJ | NAH | 178.8° | 179.8° |
OAK | CAI | CAJ | CAE | 179.4° | 179.9° |
OAK | CAI | NAH | CAD | 179.6° | 180.0° |
OAK | CAI | NAH | H1 | 0.4° | 0.0° |
NAV | CAW | H14 | H15 | 118.5° | 120.0° |
NAV | CAW | CAX | H16 | 24.5° | 60.0° |
NAV | CAW | CAX | H17 | 143.3° | 60.0° |
CAL | CAJ | CAI | CAE | 175.8° | 179.9° |
CAL | CAJ | CAI | NAH | 177.6° | 179.8° |
CAL | CAJ | CAE | CAD | 178.8° | 179.7° |
CAL | CAJ | CAE | CAF | 2.0° | 0.1° |
CAJ | CAI | NAH | CAD | 0.7° | 0.2° |
CAI | CAJ | CAE | CAD | 2.2° | 0.4° |
CAI | CAJ | CAE | CAF | 178.7° | 180.0° |
CAJ | CAI | NAH | H1 | 179.3° | 179.7° |
CAI | CAJ | CAL | H5 | 167.7° | 172.6° |
NAH | CAI | CAJ | CAE | 1.8° | 0.4° |
CAI | NAH | CAD | H1 | 180.0° | 180.0° |
CAI | NAH | CAD | CAE | 0.7° | 0.0° |
CAI | NAH | CAD | CAC | 179.0° | 180.0° |
CAJ | CAE | CAD | NAH | 1.8° | 0.3° |
CAJ | CAE | CAD | CAF | 179.3° | 179.7° |
CAJ | CAE | CAD | CAC | 179.7° | 179.8° |
CAJ | CAE | CAF | CAA | 179.9° | 179.7° |
CAJ | CAE | CAF | H4 | 0.1° | 0.3° |
CAE | CAJ | CAL | H5 | 7.8° | 7.3° |
NAH | CAD | CAE | CAC | 178.5° | 180.0° |
NAH | CAD | CAE | CAF | 178.9° | 180.0° |
NAH | CAD | CAC | CAB | 177.3° | 180.0° |
NAH | CAD | CAC | H2 | 2.7° | 0.1° |
CAD | CAE | CAF | CAA | 0.9° | 0.1° |
CAE | CAD | CAC | CAB | 1.0° | 0.0° |
CAE | CAD | NAH | H1 | 179.3° | 180.0° |
CAE | CAD | CAC | H2 | 179.0° | 179.9° |
CAD | CAE | CAF | H4 | 179.2° | 179.9° |
CAF | CAE | CAD | CAC | 0.4° | 0.1° |
CAE | CAF | CAA | H4 | 180.0° | 180.0° |
CAE | CAF | CAA | CAB | 0.0° | 0.0° |
CAE | CAF | CAA | FAG | 179.8° | 180.0° |
CAD | CAC | CAB | H2 | 180.0° | 179.9° |
CAD | CAC | CAB | CAA | 1.8° | 0.0° |
CAC | CAD | NAH | H1 | 1.0° | 0.0° |
CAD | CAC | CAB | H3 | 178.2° | 180.0° |
CAF | CAA | CAB | CAC | 1.3° | 0.0° |
CAF | CAA | CAB | FAG | 179.8° | 180.0° |
CAF | CAA | CAB | H3 | 178.7° | 180.0° |
CAC | CAB | CAA | H3 | 180.0° | 180.0° |
CAC | CAB | CAA | FAG | 178.9° | 180.0° |
CAA | CAB | CAC | H2 | 178.2° | 180.0° |
CAB | CAA | CAF | H4 | 180.0° | 179.9° |
FAG | CAA | CAB | H3 | 1.1° | 0.0° |
FAG | CAA | CAF | H4 | 0.2° | 0.0° |
H2 | CAC | CAB | H3 | 1.8° | 0.1° |
H6 | CAR | H7 | H8 | 120.0° | 120.1° |
H10 | CAS | H11 | H12 | 120.0° | 120.0° |
H13 | NAV | CAW | H14 | 4.4° | 120.0° |
H13 | NAV | CAW | H15 | 123.4° | 120.1° |
H14 | CAW | CAX | H16 | 96.0° | 180.0° |
H14 | CAW | CAX | H17 | 22.8° | 60.0° |
H15 | CAW | CAX | H16 | 145.0° | 60.1° |
H15 | CAW | CAX | H17 | 96.2° | 179.9° |
H19 | CAZ | CBA | H21 | 12.2° | 37.5° |
H19 | CAZ | CBA | H22 | 133.1° | 85.8° |
H20 | CAZ | CBA | H21 | 110.3° | 160.6° |
H20 | CAZ | CBA | H22 | 10.5° | 37.3° |
H21 | CBA | CBB | H23 | 141.0° | 22.5° |
H21 | CBA | CBB | H24 | 18.2° | 144.7° |
H22 | CBA | CBB | H23 | 20.2° | 100.8° |
H22 | CBA | CBB | H24 | 102.6° | 21.4° |
H23 | CBB | CBC | H25 | 42.7° | 123.0° |
H23 | CBB | CBC | H26 | 165.3° | 1.7° |
H24 | CBB | CBC | H25 | 80.2° | 0.8° |
H24 | CBB | CBC | H26 | 42.4° | 120.5° |