QS7
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAW | OAT | sing | 1.43Å | 1.42Å | |
OAT | CAL | sing | 1.36Å | 1.40Å | |
CAL | CAP | doub | 1.39Å | 1.40Å | Aromatic |
CAL | CAM | sing | 1.39Å | 1.37Å | Aromatic |
CAP | CAO | sing | 1.39Å | 1.38Å | Aromatic |
CAV | OAU | sing | 1.43Å | 1.48Å | |
CLAR | CAM | sing | 1.74Å | 1.65Å | |
CAM | CAK | doub | 1.39Å | 1.43Å | Aromatic |
CAO | OAU | sing | 1.36Å | 1.40Å | |
CAO | CAN | doub | 1.39Å | 1.37Å | Aromatic |
CAK | CAN | sing | 1.40Å | 1.36Å | Aromatic |
CAK | CAI | sing | 1.48Å | 1.40Å | |
CAN | CLAS | sing | 1.74Å | 1.72Å | |
OAQ | CAH | doub | 1.22Å | 1.23Å | |
CAI | CAH | sing | 1.46Å | 1.39Å | |
CAI | CAJ | doub | 1.37Å | 1.38Å | |
CAH | NAG | sing | 1.35Å | 1.34Å | |
CAJ | C5 | sing | 1.41Å | 1.38Å | |
NAG | CBI | sing | 1.47Å | 1.54Å | |
NAG | C4 | sing | 1.37Å | 1.35Å | |
C5 | C4 | sing | 1.41Å | 1.39Å | Aromatic |
C5 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
C4 | N3 | doub | 1.33Å | 1.30Å | Aromatic |
C6 | N1 | sing | 1.32Å | 1.37Å | Aromatic |
N3 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
N1 | C2 | doub | 1.33Å | 1.37Å | Aromatic |
C2 | NAX | sing | 1.38Å | 1.33Å | |
CAZ | OBA | sing | 1.44Å | 1.44Å | |
CAZ | CAY | sing | 1.54Å | 1.52Å | |
NAX | CAY | sing | 1.47Å | 1.45Å | |
OBA | CBB | sing | 1.44Å | 1.49Å | |
CAY | CBC | sing | 1.55Å | 1.54Å | |
CBB | CBC | sing | 1.55Å | 1.49Å | |
CBC | NBD | sing | 1.46Å | 1.48Å | |
NBD | CBE | sing | 1.35Å | 1.35Å | |
CBE | OBH | doub | 1.22Å | 1.24Å | |
CBE | CBF | sing | 1.47Å | 1.55Å | |
CBG | CBF | doub | 1.33Å | 1.53Å | |
C6 | H1 | sing | 1.08Å | 1.08Å | |
CAV | H2 | sing | 1.09Å | 1.10Å | |
CAV | H3 | sing | 1.09Å | 1.10Å | |
CAV | H4 | sing | 1.09Å | 1.10Å | |
CAP | H5 | sing | 1.08Å | 1.08Å | |
CAW | H6 | sing | 1.09Å | 1.10Å | |
CAW | H7 | sing | 1.09Å | 1.10Å | |
CAW | H8 | sing | 1.09Å | 1.10Å | |
CAJ | H9 | sing | 1.08Å | 1.08Å | |
CBI | H10 | sing | 1.09Å | 1.10Å | |
CBI | H11 | sing | 1.09Å | 1.10Å | |
CBI | H12 | sing | 1.09Å | 1.10Å | |
NAX | H13 | sing | 0.97Å | 1.00Å | |
CAY | H14 | sing | 1.09Å | 1.10Å | |
CAZ | H15 | sing | 1.09Å | 1.10Å | |
CAZ | H16 | sing | 1.09Å | 1.10Å | |
CBB | H17 | sing | 1.09Å | 1.10Å | |
CBB | H18 | sing | 1.09Å | 1.10Å | |
CBC | H19 | sing | 1.09Å | 1.10Å | |
NBD | H20 | sing | 0.97Å | 1.00Å | |
CBF | H21 | sing | 1.08Å | 1.08Å | |
CBG | H23 | sing | 1.08Å | 1.08Å | |
CBG | H24 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAW | OAT | CAL | 117.5° | 117.0° |
OAT | CAW | H6 | 109.5° | 109.5° |
OAT | CAW | H7 | 109.5° | 109.5° |
OAT | CAW | H8 | 109.5° | 109.4° |
OAT | CAL | CAP | 127.6° | 120.0° |
OAT | CAL | CAM | 113.3° | 119.9° |
CAP | CAL | CAM | 119.0° | 120.1° |
CAL | CAP | CAO | 118.4° | 120.2° |
CAL | CAP | H5 | 120.8° | 119.9° |
CAL | CAM | CLAR | 113.4° | 120.0° |
CAL | CAM | CAK | 122.3° | 119.9° |
CAP | CAO | OAU | 125.2° | 119.9° |
CAP | CAO | CAN | 121.9° | 120.1° |
CAO | CAP | H5 | 120.8° | 119.9° |
CAV | OAU | CAO | 109.2° | 117.0° |
OAU | CAV | H2 | 109.5° | 109.4° |
OAU | CAV | H3 | 109.5° | 109.5° |
OAU | CAV | H4 | 109.5° | 109.5° |
CLAR | CAM | CAK | 124.3° | 120.1° |
CAM | CAK | CAN | 116.7° | 119.9° |
CAM | CAK | CAI | 119.4° | 120.1° |
OAU | CAO | CAN | 112.8° | 120.0° |
CAO | CAN | CAK | 121.3° | 119.9° |
CAO | CAN | CLAS | 118.1° | 120.1° |
CAN | CAK | CAI | 123.9° | 120.0° |
CAK | CAN | CLAS | 120.2° | 120.1° |
CAK | CAI | CAH | 126.3° | 120.3° |
CAK | CAI | CAJ | 114.9° | 120.3° |
OAQ | CAH | CAI | 119.1° | 119.9° |
OAQ | CAH | NAG | 118.7° | 119.8° |
CAH | CAI | CAJ | 118.7° | 119.4° |
CAI | CAH | NAG | 122.1° | 120.3° |
CAI | CAJ | C5 | 119.6° | 119.0° |
CAI | CAJ | H9 | 120.2° | 120.5° |
CAH | NAG | CBI | 122.7° | 119.6° |
CAH | NAG | C4 | 119.0° | 120.7° |
CAJ | C5 | C4 | 118.2° | 120.2° |
CAJ | C5 | C6 | 121.6° | 121.2° |
C5 | CAJ | H9 | 120.2° | 120.5° |
CBI | NAG | C4 | 118.2° | 119.7° |
NAG | CBI | H10 | 109.5° | 109.5° |
NAG | CBI | H11 | 109.5° | 109.4° |
NAG | CBI | H12 | 109.5° | 109.5° |
NAG | C4 | C5 | 122.0° | 120.4° |
NAG | C4 | N3 | 117.0° | 120.9° |
C4 | C5 | C6 | 119.9° | 118.6° |
C5 | C4 | N3 | 121.0° | 118.7° |
C5 | C6 | N1 | 118.1° | 118.7° |
C5 | C6 | H1 | 121.0° | 120.7° |
C4 | N3 | C2 | 119.6° | 120.5° |
C6 | N1 | C2 | 118.8° | 121.1° |
N1 | C6 | H1 | 120.9° | 120.7° |
N3 | C2 | N1 | 122.6° | 122.4° |
N3 | C2 | NAX | 118.0° | 118.8° |
N1 | C2 | NAX | 119.4° | 118.8° |
C2 | NAX | CAY | 124.9° | 120.0° |
C2 | NAX | H13 | 105.5° | 120.0° |
OBA | CAZ | CAY | 99.3° | 104.8° |
CAZ | OBA | CBB | 108.0° | 105.3° |
OBA | CAZ | H15 | 112.0° | 110.4° |
OBA | CAZ | H16 | 111.9° | 110.4° |
CAZ | CAY | NAX | 112.7° | 110.5° |
CAZ | CAY | CBC | 102.5° | 104.1° |
CAZ | CAY | H14 | 110.3° | 110.7° |
CAY | CAZ | H15 | 112.0° | 110.4° |
CAY | CAZ | H16 | 112.0° | 110.3° |
NAX | CAY | CBC | 109.7° | 110.5° |
CAY | NAX | H13 | 105.5° | 120.0° |
NAX | CAY | H14 | 111.3° | 110.4° |
OBA | CBB | CBC | 106.3° | 104.8° |
OBA | CBB | H17 | 110.3° | 110.4° |
OBA | CBB | H18 | 110.3° | 110.4° |
CAY | CBC | CBB | 102.6° | 104.1° |
CAY | CBC | NBD | 111.4° | 110.5° |
CBC | CAY | H14 | 110.0° | 110.5° |
CAY | CBC | H19 | 109.3° | 110.5° |
CBB | CBC | NBD | 113.1° | 110.5° |
CBC | CBB | H17 | 110.3° | 110.4° |
CBC | CBB | H18 | 110.3° | 110.4° |
CBB | CBC | H19 | 110.0° | 110.5° |
CBC | NBD | CBE | 120.9° | 120.0° |
NBD | CBC | H19 | 110.2° | 110.6° |
CBC | NBD | H20 | 119.5° | 120.0° |
NBD | CBE | OBH | 121.7° | 120.0° |
NBD | CBE | CBF | 118.2° | 120.0° |
CBE | NBD | H20 | 119.6° | 120.0° |
OBH | CBE | CBF | 119.8° | 120.0° |
CBE | CBF | CBG | 121.4° | 120.0° |
CBE | CBF | H21 | 119.3° | 120.0° |
CBG | CBF | H21 | 119.3° | 120.0° |
CBF | CBG | H23 | 120.0° | 120.1° |
CBF | CBG | H24 | 120.0° | 120.0° |
H2 | CAV | H3 | 109.5° | 109.5° |
H2 | CAV | H4 | 109.4° | 109.5° |
H3 | CAV | H4 | 109.5° | 109.5° |
H6 | CAW | H7 | 109.5° | 109.5° |
H6 | CAW | H8 | 109.5° | 109.5° |
H7 | CAW | H8 | 109.4° | 109.4° |
H10 | CBI | H11 | 109.5° | 109.4° |
H10 | CBI | H12 | 109.4° | 109.5° |
H11 | CBI | H12 | 109.5° | 109.5° |
H15 | CAZ | H16 | 109.5° | 110.4° |
H17 | CBB | H18 | 109.5° | 110.4° |
H23 | CBG | H24 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAW | OAT | CAL | CAP | 0.5° | 0.0° |
CAW | OAT | CAL | CAM | 177.9° | 180.0° |
OAT | CAW | H6 | H7 | 120.0° | 120.1° |
OAT | CAW | H6 | H8 | 120.0° | 120.0° |
OAT | CAW | H7 | H8 | 120.0° | 120.0° |
OAT | CAL | CAP | CAM | 178.3° | 179.9° |
OAT | CAL | CAP | CAO | 173.7° | 179.9° |
OAT | CAL | CAM | CLAR | 4.6° | 0.1° |
OAT | CAL | CAM | CAK | 175.9° | 179.7° |
OAT | CAL | CAP | H5 | 6.3° | 0.0° |
CAL | OAT | CAW | H6 | 180.0° | 60.1° |
CAL | OAT | CAW | H7 | 60.0° | 60.0° |
CAL | OAT | CAW | H8 | 60.0° | 179.9° |
CAL | CAP | CAO | H5 | 180.0° | 180.0° |
CAP | CAL | CAM | CLAR | 176.9° | 180.0° |
CAP | CAL | CAM | CAK | 2.7° | 0.2° |
CAL | CAP | CAO | OAU | 177.6° | 180.0° |
CAL | CAP | CAO | CAN | 6.9° | 0.2° |
CAM | CAL | CAP | CAO | 4.7° | 0.0° |
CAL | CAM | CLAR | CAK | 179.6° | 179.8° |
CAL | CAM | CAK | CAN | 2.7° | 0.2° |
CAL | CAM | CAK | CAI | 176.5° | 180.0° |
CAM | CAL | CAP | H5 | 175.3° | 180.0° |
CAP | CAO | OAU | CAV | 10.3° | 0.2° |
CAP | CAO | OAU | CAN | 175.9° | 179.8° |
CAP | CAO | CAN | CAK | 7.1° | 0.3° |
CAP | CAO | CAN | CLAS | 179.2° | 179.7° |
CAV | OAU | CAO | CAN | 173.8° | 180.0° |
OAU | CAV | H2 | H3 | 120.0° | 120.0° |
OAU | CAV | H2 | H4 | 120.0° | 120.0° |
OAU | CAV | H3 | H4 | 120.0° | 120.0° |
CLAR | CAM | CAK | CAN | 176.8° | 180.0° |
CLAR | CAM | CAK | CAI | 4.0° | 0.2° |
CAM | CAK | CAN | CAO | 4.7° | 0.1° |
CAM | CAK | CAN | CAI | 179.1° | 179.8° |
CAM | CAK | CAN | CLAS | 176.6° | 179.9° |
CAM | CAK | CAI | CAH | 105.8° | 90.0° |
CAM | CAK | CAI | CAJ | 71.0° | 89.9° |
OAU | CAO | CAN | CAK | 176.8° | 179.9° |
OAU | CAO | CAN | CLAS | 4.8° | 0.1° |
CAO | OAU | CAV | H2 | 180.0° | 60.0° |
CAO | OAU | CAV | H3 | 60.0° | 60.0° |
CAO | OAU | CAV | H4 | 60.0° | 179.9° |
OAU | CAO | CAP | H5 | 2.4° | 0.0° |
CAO | CAN | CAK | CLAS | 171.9° | 180.0° |
CAO | CAN | CAK | CAI | 174.4° | 179.7° |
CAN | CAO | CAP | H5 | 173.1° | 179.8° |
CAN | CAK | CAI | CAH | 75.1° | 90.2° |
CAN | CAK | CAI | CAJ | 108.0° | 89.9° |
CAI | CAK | CAN | CLAS | 2.5° | 0.3° |
CAK | CAI | CAH | OAQ | 6.0° | 0.0° |
CAK | CAI | CAH | CAJ | 176.7° | 179.8° |
CAK | CAI | CAH | NAG | 178.2° | 180.0° |
CAK | CAI | CAJ | C5 | 174.2° | 180.0° |
CAK | CAI | CAJ | H9 | 5.8° | 0.0° |
OAQ | CAH | CAI | NAG | 175.8° | 180.0° |
OAQ | CAH | CAI | CAJ | 177.2° | 179.8° |
OAQ | CAH | NAG | CBI | 1.5° | 0.0° |
OAQ | CAH | NAG | C4 | 177.7° | 179.9° |
CAH | CAI | CAJ | C5 | 2.9° | 0.2° |
CAI | CAH | NAG | CBI | 177.3° | 180.0° |
CAI | CAH | NAG | C4 | 1.9° | 0.1° |
CAH | CAI | CAJ | H9 | 177.1° | 179.8° |
CAJ | CAI | CAH | NAG | 1.4° | 0.1° |
CAI | CAJ | C5 | H9 | 180.0° | 180.0° |
CAI | CAJ | C5 | C4 | 6.5° | 0.0° |
CAI | CAJ | C5 | C6 | 179.1° | 179.9° |
CAH | NAG | CBI | C4 | 179.2° | 179.9° |
CAH | NAG | C4 | C5 | 2.0° | 0.3° |
CAH | NAG | C4 | N3 | 179.7° | 180.0° |
CAH | NAG | CBI | H10 | 180.0° | 0.1° |
CAH | NAG | CBI | H11 | 60.0° | 120.0° |
CAH | NAG | CBI | H12 | 60.0° | 120.0° |
CAJ | C5 | C4 | NAG | 6.2° | 0.3° |
CAJ | C5 | C4 | C6 | 174.5° | 180.0° |
CAJ | C5 | C4 | N3 | 176.2° | 179.9° |
CAJ | C5 | C6 | N1 | 176.3° | 180.0° |
CAJ | C5 | C6 | H1 | 3.7° | 0.1° |
CBI | NAG | C4 | C5 | 178.8° | 179.8° |
CBI | NAG | C4 | N3 | 1.1° | 0.1° |
NAG | CBI | H10 | H11 | 120.0° | 119.9° |
NAG | CBI | H10 | H12 | 120.0° | 120.1° |
NAG | CBI | H11 | H12 | 120.0° | 120.0° |
NAG | C4 | C5 | N3 | 177.6° | 179.7° |
NAG | C4 | C5 | C6 | 179.3° | 179.7° |
NAG | C4 | N3 | C2 | 177.6° | 179.7° |
C4 | NAG | CBI | H10 | 0.8° | 180.0° |
C4 | NAG | CBI | H11 | 120.8° | 60.1° |
C4 | NAG | CBI | H12 | 119.2° | 59.9° |
C4 | C5 | C6 | N1 | 2.0° | 0.0° |
C5 | C4 | N3 | C2 | 0.1° | 0.1° |
C4 | C5 | C6 | H1 | 178.0° | 180.0° |
C4 | C5 | CAJ | H9 | 173.5° | 180.0° |
C6 | C5 | C4 | N3 | 1.7° | 0.0° |
C5 | C6 | N1 | H1 | 180.0° | 180.0° |
C5 | C6 | N1 | C2 | 0.6° | 0.0° |
C6 | C5 | CAJ | H9 | 0.9° | 0.0° |
C4 | N3 | C2 | N1 | 1.6° | 0.1° |
C4 | N3 | C2 | NAX | 177.7° | 180.0° |
C6 | N1 | C2 | N3 | 1.3° | 0.1° |
C6 | N1 | C2 | NAX | 178.0° | 180.0° |
N3 | C2 | N1 | NAX | 179.3° | 179.9° |
N3 | C2 | NAX | CAY | 17.8° | 179.9° |
N3 | C2 | NAX | H13 | 139.9° | 0.1° |
N1 | C2 | NAX | CAY | 162.9° | 0.0° |
C2 | N1 | C6 | H1 | 179.4° | 179.9° |
N1 | C2 | NAX | H13 | 40.8° | 179.9° |
C2 | NAX | CAY | CAZ | 96.4° | 158.0° |
C2 | NAX | CAY | H13 | 122.1° | 180.0° |
C2 | NAX | CAY | CBC | 150.1° | 87.3° |
C2 | NAX | CAY | H14 | 28.1° | 35.2° |
OBA | CAZ | CAY | H15 | 118.3° | 118.9° |
OBA | CAZ | CAY | H16 | 118.3° | 118.8° |
OBA | CAZ | CAY | NAX | 72.1° | 142.6° |
OBA | CAZ | CAY | CBC | 45.7° | 24.0° |
CAZ | OBA | CBB | CBC | 18.1° | 40.5° |
OBA | CAZ | CAY | H14 | 162.8° | 94.7° |
OBA | CAZ | H15 | H16 | 124.7° | 122.3° |
CAZ | OBA | CBB | H17 | 137.6° | 78.3° |
CAZ | OBA | CBB | H18 | 101.4° | 159.3° |
CAZ | CAY | NAX | CBC | 113.5° | 114.6° |
CAZ | CAY | NAX | H14 | 124.5° | 122.8° |
CAY | CAZ | OBA | CBB | 39.5° | 40.5° |
CAZ | CAY | CBC | H14 | 117.3° | 118.9° |
CAZ | CAY | CBC | CBB | 35.3° | 0.0° |
CAZ | CAY | CBC | NBD | 156.6° | 118.6° |
CAZ | CAY | NAX | H13 | 141.5° | 21.9° |
CAY | CAZ | H15 | H16 | 124.8° | 122.3° |
CAZ | CAY | CBC | H19 | 81.4° | 118.7° |
NAX | CAY | CBC | H14 | 122.8° | 122.5° |
NAX | CAY | CBC | CBB | 84.6° | 118.7° |
NAX | CAY | CBC | NBD | 36.7° | 0.0° |
NAX | CAY | CAZ | H15 | 169.5° | 23.7° |
NAX | CAY | CAZ | H16 | 46.2° | 98.6° |
NAX | CAY | CBC | H19 | 158.7° | 122.7° |
OBA | CBB | CBC | CAY | 11.6° | 23.9° |
OBA | CBB | CBC | H17 | 119.5° | 118.8° |
OBA | CBB | CBC | H18 | 119.5° | 118.9° |
OBA | CBB | CBC | NBD | 131.6° | 142.6° |
CBB | OBA | CAZ | H15 | 78.9° | 78.4° |
CBB | OBA | CAZ | H16 | 157.8° | 159.3° |
OBA | CBB | H17 | H18 | 121.5° | 122.4° |
OBA | CBB | CBC | H19 | 104.7° | 94.7° |
CAY | CBC | CBB | NBD | 120.1° | 118.6° |
CAY | CBC | CBB | H19 | 116.3° | 118.6° |
CAY | CBC | NBD | H19 | 121.5° | 122.7° |
CAY | CBC | NBD | CBE | 121.7° | 152.7° |
CBC | CAY | NAX | H13 | 28.0° | 92.7° |
CBC | CAY | CAZ | H15 | 72.6° | 94.9° |
CBC | CAY | CAZ | H16 | 164.0° | 142.8° |
CAY | CBC | CBB | H17 | 107.9° | 94.8° |
CAY | CBC | CBB | H18 | 131.1° | 142.8° |
CAY | CBC | NBD | H20 | 58.3° | 27.3° |
CBB | CBC | NBD | H19 | 123.6° | 122.7° |
CBB | CBC | NBD | CBE | 123.4° | 92.7° |
CBB | CBC | CAY | H14 | 152.6° | 118.8° |
CBC | CBB | H17 | H18 | 121.5° | 122.3° |
CBB | CBC | NBD | H20 | 56.6° | 87.3° |
CBC | NBD | CBE | H20 | 180.0° | 180.0° |
CBC | NBD | CBE | OBH | 1.8° | 0.1° |
CBC | NBD | CBE | CBF | 176.0° | 180.0° |
NBD | CBC | CAY | H14 | 86.2° | 122.5° |
NBD | CBC | CBB | H17 | 12.2° | 23.8° |
NBD | CBC | CBB | H18 | 108.9° | 98.6° |
NBD | CBE | OBH | CBF | 174.1° | 179.9° |
NBD | CBE | CBF | CBG | 16.8° | 180.0° |
CBE | NBD | CBC | H19 | 0.2° | 30.0° |
NBD | CBE | CBF | H21 | 163.2° | 0.1° |
OBH | CBE | CBF | CBG | 168.9° | 0.1° |
OBH | CBE | NBD | H20 | 178.2° | 179.9° |
OBH | CBE | CBF | H21 | 11.1° | 180.0° |
CBE | CBF | CBG | H21 | 180.0° | 179.9° |
CBF | CBE | NBD | H20 | 4.0° | 0.0° |
CBE | CBF | CBG | H23 | 180.0° | 179.9° |
CBE | CBF | CBG | H24 | 0.0° | 0.0° |
CBF | CBG | H23 | H24 | 180.0° | 179.9° |
H2 | CAV | H3 | H4 | 120.0° | 120.0° |
H6 | CAW | H7 | H8 | 120.0° | 120.0° |
H10 | CBI | H11 | H12 | 119.9° | 120.0° |
H13 | NAX | CAY | H14 | 94.0° | 144.8° |
H14 | CAY | CAZ | H15 | 44.5° | 146.4° |
H14 | CAY | CAZ | H16 | 78.9° | 24.1° |
H14 | CAY | CBC | H19 | 35.8° | 0.2° |
H17 | CBB | CBC | H19 | 135.8° | 146.5° |
H18 | CBB | CBC | H19 | 14.8° | 24.2° |
H19 | CBC | NBD | H20 | 179.8° | 150.0° |
H21 | CBF | CBG | H23 | 0.0° | 0.0° |
H21 | CBF | CBG | H24 | 180.0° | 179.9° |